smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4043934 DGHBSXOIVXAIIQ-IAPPQJPRSA-N 486.616 4.496 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4207780 UPDYNERFNRLLIQ-IFMALSPDSA-N 478.351 4.353 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1ccc(OC[C@H](O)CNC(C)(C)C)cc1C 27712742 MTCHVIIETFBVJP-PUWBYXRESA-N 488.625 4.324 0 1 JIAF O=C(CN(C1CCCCC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)N[C@@H]1CCCC[C@H]1C(=O)O 28817901 GYFOQURMMUWBKS-RTBURBONSA-N 491.437 4.076 0 1 JIAF NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)c3c2ncn2nc(-c4ccccc4)nc32)cc1 29132186 UWGFOQAUPDUMTJ-UHFFFAOYSA-N 466.526 4.050 0 1 JIAF CCCc1nc2c(n1Cc1ccc(-n3cccc3-c3nn[nH]n3)cc1)/C(=C/C(=O)O)CCCC2 29391553 MHLMVIIDOZELAA-OBGWFSINSA-N 457.538 4.049 0 1 JIAF O=S(=O)(Nc1cc(Cl)ccc1Cn1nnnc1C1CC1)c1ccc(Cl)c(Cl)c1 34851253 ZDAODXGSQUSEHO-UHFFFAOYSA-N 458.758 4.360 0 1 JIAF Cc1ccccc1NC(=O)CCCc1[nH]c2ccccc2c1C1=C(Br)C(=O)NC1=O 35935347 WBWXKDADFCMXPS-UHFFFAOYSA-N 466.335 4.200 0 1 JIAF CC1CCN(C(=O)C[C@@H]2c3nc(-c4cccnc4)sc3C[C@H]3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1 44681540 YYIGUPBITSRDTE-KFJFRPCUSA-N 483.678 4.269 0 1 JIAF biogenic O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cccc(Cl)c1Cl)C1CC1 73138924 FWYULHNNWLZLLU-ZHRRBRCNSA-N 455.332 4.260 0 1 JIAF CCCCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084564 NFYNHXDMTXGZOB-HXUWFJFHSA-N 481.574 4.018 0 1 JIAF COc1cc(CCC(=O)C[C@@H](O)[C@H](Cc2ccccc2)Cc2ccc(O)c(OC)c2)ccc1O 85632458 GAZGRHMQJHZQTA-ATIYNZHBSA-N 464.558 4.469 0 1 JIAF biogenic,in-vitro O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2cc(F)ccc2-c2ccn[nH]2)cc1F 95585860 FNZXYVYYPGDDHR-UHFFFAOYSA-N 469.882 4.453 0 1 JIAF O=C1c2ccc(Nc3ccc(F)c(NC(=O)[C@H]4CCOC4)c3)cc2CCc2ccc(OCCO)cc21 95597694 XHDMFGHZBJELND-IBGZPJMESA-N 490.531 4.245 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95702310 TYQSKLCUUHTQPV-GOHWNWGWSA-N 477.580 4.240 0 1 JIAF CCC(=O)N1CC2(CCN(C(=O)Nc3ccc(F)cc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95793880 CDDQZCPNXADXOW-QFIPXVFZSA-N 494.567 4.167 0 1 JIAF CC(=O)N1CCc2cc(NC(=O)c3ccc4nc(C)c(N(C)C(=O)CCc5ccccc5)n4c3)ccc21 96910685 WGPJQSOECBASNA-UHFFFAOYSA-N 495.583 4.400 0 1 JIAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cccc(NC(=O)NCCCN2CCCCC2)c1 100043129 JROZUFVJQIFNMK-COUQNMRISA-N 484.597 4.105 0 1 JIAF CC1(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CCNCC1 118393322 FVTZCSPXWLGXPE-LJQANCHMSA-N 456.953 4.192 0 1 JIAF CC(C)CN(Cc1cnc2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cccc2cc[nH]c12 148823179 KYEYCFUQJSHWMW-IBGZPJMESA-N 450.583 4.135 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(Nc2c3[nH]cccc-3c(=O)n2Cc2ccccc2)cc1 169687421 YCXWTLGJLSCGTA-UHFFFAOYSA-N 450.564 4.104 0 1 JIAF COc1c(O)c2c(c(-c3coc4cc(O)cc(O)c4c3=O)c1CC=C(C)C)O[C@@H](C(C)(C)O)C2 238763002 UBJPNZYFMZNYQK-LJQANCHMSA-N 468.502 4.169 0 1 JIAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccc(F)cc3)nc(N3CCCCC3)c3cccnc23)CC1 254134051 IQCQDGHEJJLPSN-MEMLXQNLSA-N 476.600 4.371 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Br)nc2[nH]1 586934696 DKJMJJXESNIGBM-CQSZACIVSA-N 469.430 4.110 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3cccc(Br)c3)nc2c1 586983447 CLXMPCFGNAVCDJ-ZDUSSCGKSA-N 453.134 4.117 0 1 JIAF O=c1c(-c2nc3nccc(Br)c3[nH]2)cc(Br)cn1Cc1ccccc1 587006206 FIHIHYMVNMGSIO-UHFFFAOYSA-N 460.129 4.360 0 1 JIAF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1 587092217 SVKJRKAWCYSJMN-UHFFFAOYSA-N 460.378 4.417 0 1 JIAF O=C(COc1ccccc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1ccccc1F 587153962 GNAXQPYSDSUNQO-UHFFFAOYSA-N 460.509 4.219 0 1 JIAF CS(=O)(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361702 ZGPWQIJSOLPRIA-NOZRDPDXSA-N 465.502 4.312 0 1 JIAF O=C(O)c1cc(I)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570283 ODQDKBCBUJAQHG-YLJYHZDGSA-N 488.233 4.398 0 1 JIAF C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586463 IIMSVCWIFJZELP-JNEVIBOXSA-N 455.507 4.483 0 1 JIAF Cc1ccc(N2C[C@@H](C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)CC2=O)cc1 587656328 JXUTVFVCBMHHNX-KRWDZBQOSA-N 459.452 4.343 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587681578 QGWHVKYIWASXRJ-YYSFKGJASA-N 454.137 4.389 0 1 JIAF Cc1oc2nc(Br)nn2c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587681866 LMVIFYKSUUAMLY-VGDKGRGNSA-N 458.129 4.093 0 1 JIAF CCO[C@@H]1C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@]12CCCN(C(=O)C(F)(F)F)C2 587709198 JFVHCMSUHSTDAY-HINUTXJASA-N 493.339 4.298 0 1 JIAF CCn1ncc(I)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587737859 HVSLPSCRPKMUMU-XXFAHNHDSA-N 478.147 4.207 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(C(=O)O)n(C)c2)(c2ccccc2C(=O)O)N1 587756525 RSJKEOBFBNIYSV-SPSFWMDKSA-N 487.325 4.149 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N3C[C@@H](C)CS3(=O)=O)c2)N1 587843805 KKTMACOZRHXOHN-HKZYLEAXSA-N 467.404 4.172 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@]3(C2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c23)C1 962647065 XMRMZDPCJBMALJ-UZQPLGKSSA-N 470.488 4.191 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(N1)C(=O)[C@H](c1ccccc1)Oc1ccccc12 962985042 AOGBKEDOHQVFOU-CODAWKSHSA-N 455.844 4.164 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@@]2(C)c3cccc(Br)c3CCN2C)cc1 963289045 IFOAHEACPBDOFT-NRFANRHFSA-N 451.430 4.279 0 1 JIAF COCc1nc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)c(C2CC2)o1 1772580231 NZDUGNYFTZHHRD-UHFFFAOYSA-N 473.533 4.436 0 1 JIAF COc1cc(/C=C/C(=O)N[C@H](CC(C)C)NC(=S)NC2CCCCC2)cc(OC)c1OC 1772616300 LYJIAGKKXYNOGE-VIOKTNGOSA-N 463.644 4.011 0 1 JIAF Cc1cn2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@@]6(C)C5)ccc4n3)cc(C(F)(F)F)c2n1 1857548276 HYNITFBOPCEUAK-DEOSSOPVSA-N 482.510 4.011 0 1 JIAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(OC(F)(F)F)cc5)cc4)c12)CCC3 1857570033 OZSIQBAVIXBWDI-UHFFFAOYSA-N 467.451 4.402 0 1 JIAF COc1ccc2cc(-c3ccc([C@]4(OCCCO[N+](=O)[O-])CN(C)CCO4)cc3)ccc2c1 1857584583 NLSVQODRZVWGSL-VWLOTQADSA-N 452.507 4.245 0 1 JIAF COc1cc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2-n2cccc2)cc(OC)c1OC 1857603326 MJHLDPCFGZFGGV-UHFFFAOYSA-N 479.562 4.123 0 1 JIAF CCn1c(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)nc2ccc(C(=O)NC)cc21 1857616775 HLTZDZBURPAFHZ-UHFFFAOYSA-N 457.427 4.256 0 1 JIAF COCCOCCOCCOCCOCCOCCOCOc1c(C(C)C)cccc1C(C)C 1857775138 TWDSHXMWLLPLKU-UHFFFAOYSA-N 486.646 4.016 0 1 JIAF O=C(CCC1CCCCC1)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1 13545599 MYHQHPUWOWUUQI-KAYWLYCHSA-N 488.676 4.379 0 3 JIAF CN(Cc1ccccc1)[C@H](c1ccnc2ccccc12)c1nnnn1-c1ccc2c(c1)OCCO2 95569669 XNALMTWXBGPFHP-AREMUKBSSA-N 464.529 4.203 0 3 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 100067694 SWTDXMBCOHIACK-AXFUWFFHSA-N 468.546 4.220 0 3 JIAF in-vitro CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1cc(OC)c(OC)c(OC)c1 1857768 MDFRZXVWANAHDK-UHFFFAOYSA-N 465.428 4.463 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4040960 JIUKOFFZJVOBSB-BDYUSTAISA-N 458.606 4.456 0 1 JIAF COc1ccccc1N1CCN(c2nc(CNC(=O)c3cc(C)oc3C)nc3ccccc23)CC1 11790450 WAWLJPWMHQNVJA-UHFFFAOYSA-N 471.561 4.105 0 1 JIAF CC(=O)N1[C@H]2CCC[C@@H]1C=C(CN1CCC(NC(=O)Nc3cc(F)cc(OC(C)C)c3)CC1)C2 28979982 CDGXEEULJKFSAV-RPWUZVMVSA-N 472.605 4.299 0 1 JIAF COc1ccc(C2(c3ccc(OC)cc3)C(=O)N(C(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1 40411429 OXJSDALCSIQGFH-MUUNZHRXSA-N 456.542 4.112 0 1 JIAF CC(C)[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1 45202038 GBJCHCJZIRSBAE-JOCHJYFZSA-N 478.420 4.332 0 1 JIAF CNC(=O)c1cccc(C)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl 66263804 HWQSQWILDDXRQJ-UHFFFAOYSA-N 495.027 4.332 0 1 JIAF CCc1ccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1 72120616 CWYFCIDFMXQRRF-QFIPXVFZSA-N 452.514 4.365 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)NCc3cccc(OC)c3OC)co2)cc1 82071910 TUMIROPJVAKMAN-UHFFFAOYSA-N 495.576 4.364 0 1 JIAF CCCCOC(=O)COC(=O)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(C)C 82082562 CRAITLBMPGWCCO-SFHVURJKSA-N 452.960 4.104 0 1 JIAF O=C1C(=O)N(Cc2cnnn2CCCNc2ccnc3cc(Cl)ccc23)c2ccc(Cl)cc21 95588701 JVBYLCHDFZJSON-UHFFFAOYSA-N 481.343 4.365 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95687074 UTCLIJXWEXDFAS-RLSLOFABSA-N 473.658 4.421 0 1 JIAF CN1CCC(c2cccc(Cc3nc4c(-c5ccccc5N(C)S(C)(=O)=O)cccn4n3)c2)CC1 96169653 SNSLUDNMIINADP-UHFFFAOYSA-N 489.645 4.192 0 1 JIAF O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCOCC2)CC1 103279506 RHRAQHJGVIXETO-UHFFFAOYSA-N 465.981 4.054 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)CN1CCC2CC1 114085921 HYIXJCGFCBJAOS-UHFFFAOYSA-N 462.500 4.274 0 1 JIAF Cc1nn(Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O 142140533 SSGYQEOBIIRQIL-UHFFFAOYSA-N 468.362 4.283 0 1 JIAF CCCC/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)N1CCC=C(Br)C1=O 169332086 DZCAGOZZXQGWEZ-RVDMUPIBSA-N 452.345 4.324 0 1 JIAF CSCC[C@H](NC(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1-c1ccoc1)C(=O)O 169352686 GVZDNYZNOBHGNH-RXVVDRJESA-N 483.542 4.102 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CC[C@@H]4C4CCN(C)CC4)cc2OCC3)n(C(C)C)n1 204425388 HJZZIFQOTCGMQP-HSZRJFAPSA-N 461.614 4.011 0 1 JIAF CC(/C=C/C=C(\C)[C@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)O)=C\c1coc(C)n1 238777160 JCFFOKMRQOWECW-RGFCZIMGSA-N 459.583 4.221 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1C2 257618448 XBPVWACQUMEORV-PTGMLQIESA-N 486.561 4.057 0 1 JIAF endogenous,in-man COc1cc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)ccc1F 299856795 CDLHTTURMQSOTM-UHFFFAOYSA-N 459.481 4.317 0 1 JIAF COc1ccc(-c2cccc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)c2)cn1 473133153 YJOJBHARNPIBLK-UHFFFAOYSA-N 467.576 4.330 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)CC1 586952839 OPCNBIUGNVIHIE-UHFFFAOYSA-N 470.311 4.143 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@@H]2[C@@H]1C(=O)O 586987498 BUUWYIICYXTNRW-XAPDGSRCSA-N 472.497 4.112 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587002990 ISVATDVNFXGJPN-ZDUSSCGKSA-N 492.395 4.039 0 1 JIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(C(=O)OC)ncc3[nH]2)c1C 587165880 OJXQNBJLNCHFSP-UHFFFAOYSA-N 450.470 4.080 0 1 JIAF O=S(=O)(O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587171650 SWQPYSWBGFMHSB-UHFFFAOYSA-N 481.914 4.070 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c1)[C@@H](C2)C3=O 587443951 NJVLDRGXLXWDKG-RDPSFJRHSA-N 450.535 4.241 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)c(O)c1 587572258 UPUXRSWMPPBZCN-PXNSSMCTSA-N 460.223 4.405 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(N)=O)c3ccc(Br)cc23)N1 587684800 PNYHJCFTRYTKFP-CFMSYZGJSA-N 495.190 4.414 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(CCC(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587712144 ZPVSSSWXSOFREW-WYRIXSBYSA-N 498.311 4.403 0 1 JIAF COc1cccc(C(=O)c2ccc(-c3nc4ncc(I)cc4[nH]3)cc2)c1 587932091 LRQNSODJGNNGPJ-UHFFFAOYSA-N 455.255 4.469 0 1 JIAF O=C1C[C@@]2(O)C=C(/C=C/c3ccc(O)cc3)[C@@H]1[C@H](c1ccc(O)cc1)[C@H]2c1cc(O)cc(O)c1 685935617 QUEXSCXHRATYBJ-KPLIRKPGSA-N 456.494 4.350 0 1 JIAF biogenic,in-vitro Cn1ccnc1[C@@]1(c2ccccc2Cl)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962706056 WEAZXQXIYOAZHE-PXNSSMCTSA-N 453.823 4.122 0 1 JIAF COCc1cc(O)nc(SC[C@@]2(c3ccccc3F)N[C@H](C)Cc3c(OC)ccc(OC)c32)n1 963612071 RXUMMDHFLMHGDJ-BZQUYTCOSA-N 485.581 4.055 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC(N2CCOCC2)CC1 1772615217 FFWDDSSNXRZFBF-UHFFFAOYSA-N 486.494 4.378 0 1 JIAF O=C(c1ccc(Br)cc1Br)N1CCN(Cc2ccc(F)cc2)CC1 1857579522 SYHVQBNZOUPDST-UHFFFAOYSA-N 456.153 4.309 0 1 JIAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N1C[C@H]2CN(Cc3c[nH]c4ccc(Cl)cc34)C[C@@H]2C1 1857752869 VSYAAFJHDSVRBY-PNCHPQGNSA-N 496.442 4.416 0 1 JIAF Cc1cnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccccc4)n3)cc2)nc1 1911576253 GLPCWTORWZJMFB-UHFFFAOYSA-N 492.586 4.094 0 1 JIAF COc1cc(-c2nc(C(=O)NN3C(=O)c4ccccc4C3=O)cc3c2[nH]c2ccccc23)ccc1O 1911584393 NPEWAOLFNDHKJR-UHFFFAOYSA-N 478.464 4.038 0 1 JIAF CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@H]1CCCCCCC(=O)NCCCN1CCOCC1 2356485187 WRETVLSXAPXKOW-SDHOMARFSA-N 464.691 4.258 0 1 JIAF COc1ccc(OCCN2CCC(C(=O)N[C@@H](c3ccc(OC)cc3)c3ccccn3)CC2)cc1 61904322 IGBIBZSIZFUXGY-MHZLTWQESA-N 475.589 4.095 0 3 JIAF COC(=O)[C@@]12C[C@@H](CC(=O)NCc3ccc(C)o3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 95567159 ZHUDPTPVTOBOQA-WXTAPIANSA-N 468.550 4.099 0 3 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F 790017 BQLJIMPIUYQTKO-XUZZJYLKSA-N 493.604 4.101 0 1 JIAF COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 2489340 HOPXAYQCDAVAJZ-FYYLOGMGSA-N 458.599 4.007 0 1 JIAF CN(C)C[C@H](O)COc1ccc(Nc2cc(Nc3ccccc3Br)ncn2)cc1 13537882 QDQHFTSJJASKSA-INIZCTEOSA-N 458.360 4.028 0 1 JIAF COc1cccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)c1 13643375 WLNFMTABODWTMD-UHFFFAOYSA-N 463.553 4.497 0 1 JIAF C=CC(=O)N(CCCN1CCOCC1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13861827 FQAVYQDBRCNTBT-UHFFFAOYSA-N 496.409 4.377 0 1 JIAF O=C(O)CCC/C=C(/c1cccnc1)c1ccc2c(c1)C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C2 27307495 ASLWQKCVXKAGOH-DHWKDASASA-N 480.561 4.353 0 1 JIAF CC(C)(Oc1ccccc1S(C)(=O)=O)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27756886 KPGQJOKTAACSPX-DBIZQGMDSA-N 489.590 4.184 0 1 JIAF C=C/C(C)=C\C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)CCC)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 28703365 HYYVVSPRNZXNBO-MXRYFZCASA-N 476.610 4.452 0 1 JIAF COc1ccccc1CC(=O)N1C[C@@H]2[C@](C(=O)O)(C1)[C@@H]1CC[C@@]2(c2ccccc2)c2cccc(O)c21 29482524 KWKFHGKLOPVDGZ-DUPHTMRLSA-N 483.564 4.350 0 1 JIAF CS(=O)(=O)NC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1 40564229 BLLQMEIXCAJQKW-XOBRGWDASA-N 477.982 4.027 0 1 JIAF Cn1c(=O)cc(Oc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3cc(F)ccc3F)c21 43024427 BLNGFYMVTVVSOK-UHFFFAOYSA-N 470.863 4.340 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4cccc(C(F)(F)F)c4)CC3)c2c1 45231396 MFVJARKJEBVSFF-VWLOTQADSA-N 489.538 4.429 0 1 JIAF COc1cc(OC)cc([C@H]2C3=C(COC3=O)Nc3cc(OC(F)F)c(OC(F)F)cc32)c1 45484910 LQBMSSJIOOKDOS-QGZVFWFLSA-N 455.360 4.275 0 1 JIAF CC(C)Oc1ccccc1N1CCN(C2CCC(NS(=O)(=O)c3cccc(F)c3)CC2)CC1 52988015 IMBDRGLQGCAYLF-UHFFFAOYSA-N 475.630 4.025 0 1 JIAF CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)c2cccc(C(=O)O)c2)CC[C@]1(O)c1ccc(Cl)cc1 68121031 OPLJFYVVYWAUGH-XXAUWVGASA-N 499.007 4.083 0 1 JIAF C[C@@H](CCN1CCOCC1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72182033 KHUVOBJSURPDFU-SUMWQHHRSA-N 465.438 4.006 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1 73142271 MYHHDENZOVCZAX-SFHVURJKSA-N 454.596 4.454 0 1 JIAF COc1cccc(NC(=O)N2CCC[C@H]2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1 95594524 TVVAFWNCTDFSJX-NRFANRHFSA-N 466.513 4.378 0 1 JIAF O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1 96906872 ONUPTIBKDOMBGJ-QQZIBPAVSA-N 494.591 4.116 0 1 JIAF COc1ccccc1OCCN1C[C@H](CCOc2ccc3c(c2)[nH]c2ccccc23)OCC1=O 96939533 JOWLLJZZTKLCBM-FQEVSTJZSA-N 460.530 4.405 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccccc3F)cc2)c1 100102976 JBPCSIFHOXHFTM-QEIWAGNOSA-N 458.537 4.166 0 1 JIAF COc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c4ccccc4nc-3c2O)cc1 100703885 DFWLQACJHLKGPE-UHFFFAOYSA-N 478.559 4.130 0 1 JIAF CC(C)OC(=O)c1sc(Cl)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C 103298545 MOCQHCLMRSIWHG-SECBINFHSA-N 463.364 4.156 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)NN4CCC[C@@](CO)(Cc5ccccc5F)C4)cc23)ccn1 149142891 FFCKCWWPNVEDGV-HHHXNRCGSA-N 473.552 4.034 0 1 JIAF Cn1cc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)cn1 207535122 OZPDXPIOCLPNAM-HSZRJFAPSA-N 494.958 4.266 0 1 JIAF CC1CCN(c2nc(C3CC3)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 299857391 CSUNOUBDCDWGDB-KRWDZBQOSA-N 488.629 4.126 0 1 JIAF CCOC(=O)c1cc(Br)c2nc(-c3ccc(S(=O)(=O)N[C@H](C)CC)cc3)[nH]c2c1 586935057 GCDFBGCZGLYJLT-GFCCVEGCSA-N 480.384 4.246 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 586950135 QOVSVQOPGHASOU-UHFFFAOYSA-N 461.591 4.091 0 1 JIAF CCCCOc1cc2nc(C3CCN(S(=O)(=O)CCC)CC3)[nH]c2cc1Br 586952861 OSTZPFJTVHCBLA-UHFFFAOYSA-N 458.422 4.424 0 1 JIAF O=C(O)c1cc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2cc1F 586954854 HTBLDQIGAYTXLH-UHFFFAOYSA-N 471.897 4.472 0 1 JIAF CS(=O)(=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587008306 SIZGDLGXTUHVFU-UHFFFAOYSA-N 474.336 4.165 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350536 ZLAKOUVUQGKLTQ-ZVUIFXONSA-N 499.535 4.449 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1cc(Cl)ccc1OC)([C@@H]1CCCN(C=O)C1=O)CC2=O 587459916 FAGNEIGXKDRNHG-IQGLISFBSA-N 471.937 4.262 0 1 JIAF CS(=O)(=O)C[C@@]1(c2ccccc2C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545263 HADNHEUBGKVODW-UGKGYDQZSA-N 478.444 4.313 0 1 JIAF CS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587605460 CQHCSSJIMWPLGP-NQIIRXRSSA-N 475.316 4.261 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612368 JQEAHUAIOXQYCQ-XMSQKQJNSA-N 458.875 4.096 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc2cnn(C)c2)N1 587756687 DUQKYCGXYRLBLD-PSGMQZRDSA-N 481.410 4.281 0 1 JIAF O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2c1OCCO2 653842792 UJZCZEHTVLJAMR-UHFFFAOYSA-N 480.392 4.455 0 1 JIAF CC(C)(C)OC(=O)C[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700129 FRRSJZBHHSBKKZ-GCJKJVERSA-N 453.432 4.419 0 1 JIAF Cc1cc(C)cc([C@@]2(c3cccc(CN4CCN(C)CC4)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962900426 ILCGCWONLCSUJR-MFMCTBQISA-N 487.619 4.081 0 1 JIAF COc1ccc([C@]2(Cc3ccncc3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963149950 PPRBILAZBLMOKP-CJFMBICVSA-N 481.574 4.279 0 1 JIAF CC[C@]1(C2=Cc3cc(OC)ccc3OC2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963152435 VGDBBWWAPHPMSA-UUOWRZLLSA-N 472.563 4.479 0 1 JIAF COc1cc(Br)cnc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963197861 UMJRMTKHEQCNHI-BONVTDFDSA-N 465.653 4.213 0 1 JIAF CCOC(=O)c1nnn2c1nc(SC[C@@]1(C)NCCc3cc(Cl)ccc31)c1ccccc12 963378501 GJZWTRJDPBCOFN-HSZRJFAPSA-N 467.982 4.261 0 1 JIAF CCN(CC)C(=O)CCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772596036 BDPSUZAMBCEYNR-UHFFFAOYSA-N 460.456 4.429 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(N)=O)c3nc(O)n(-c4ccccc4OC)c3n2)cc1 1772622998 LUTHHPINTOWAGG-UHFFFAOYSA-N 461.522 4.255 0 1 JIAF Cc1ncc(CNC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)c(N)n1 1772623459 ZLTKXVPSTBPYFQ-ZRDIBKRKSA-N 476.544 4.483 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(C[C@H]2CC[C@@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 1772635346 JCSBOEWGZOIJQZ-PERKRYKHSA-N 486.494 4.126 0 1 JIAF N=C(N)N1CCC([C@@H](NC(=O)c2ccco2)P(=O)(Oc2ccccc2)Oc2ccccc2)CC1 1857564061 WVWBHLZCQFRQRN-QHCPKHFHSA-N 482.477 4.292 0 1 JIAF COc1cc2nc(N3CCC(OC)CC3)[nH]c(=NC3CCN(CC4CCCCC4)CC3)c2cc1OC 1857771830 BJIJGEQHAQMJGP-UHFFFAOYSA-N 497.684 4.141 0 1 JIAF C[C@H](NC(=O)NC1(c2ccccc2)CCOCC1)c1onc(-c2ccc(F)cc2)c1C(=O)O 2356301741 DFDNTAINKMGEJS-HNNXBMFYSA-N 453.470 4.245 0 1 JIAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OC)cc(OC)c1 767543 SJXCLKHCALGZKM-AZGAKELHSA-N 460.530 4.163 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 2487902 BMNPOJFAZBUDLG-JXALWOEJSA-N 498.595 4.250 0 1 JIAF CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21 3824926 QEZYDSSGVBTNBH-UHFFFAOYSA-N 491.680 4.144 0 1 JIAF Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)C(C)(C)C 8673869 MDUCGCAWZYQLNS-UHFFFAOYSA-N 496.416 4.146 0 1 JIAF COc1ccc(C2=C(C(=O)O)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(O[C@@H](C)CO)cc32)cc1 13473385 RWKYOAIDAXDHKV-QWXGXRTQSA-N 476.481 4.204 0 1 JIAF COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc4[nH]ccc4c3)C1)CC2 13558964 GFDSOEVUTCNTBH-NRFANRHFSA-N 463.578 4.117 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNCc3ccc(F)cc3)cc2)c1 45190393 RCFCVPFKYSWTOZ-UHFFFAOYSA-N 467.610 4.157 0 1 JIAF NCCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2 45336740 AMECFRVQTXOEEA-UHFFFAOYSA-N 455.518 4.079 0 1 JIAF CC1(C)CCc2c(N3CCCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1 64539470 XNIYDLUVCSJKFF-UHFFFAOYSA-N 466.655 4.099 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1cscn1)N(CCCN)C(=O)c1ccc(C)cc1 72116701 NFSUCTUBXVJXNX-FQEVSTJZSA-N 481.647 4.214 0 1 JIAF COc1ccc(-c2cnc(-c3cnc(N4CCN(C(C)=O)CC4)nc3-c3ccco3)s2)cc1 82165747 BOJYTORHSFQFOP-UHFFFAOYSA-N 461.547 4.204 0 1 JIAF CCCCCNc1ncnc2c1nc(-c1ccc(C(=O)OC)cc1)n2CCN1CCCCC1 82186329 GTXFHJMFLJESIW-UHFFFAOYSA-N 450.587 4.368 0 1 JIAF CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 84758244 KEOKPZDLBSXTDX-UHFFFAOYSA-N 494.686 4.041 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95687294 KMNVMWYFKSTSRQ-SWYRRKHMSA-N 481.637 4.431 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2 95688331 KZQLWMFDTATSFP-XMERXJNXSA-N 497.636 4.050 0 1 JIAF Nc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 96934521 OCMSSROLBSPKEX-UHFFFAOYSA-N 480.494 4.048 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)cc31)[C@H]1CC[C@@H](C2)N1 113218764 RZCGSPTVTKXKQB-KBXCAEBGSA-N 451.452 4.154 0 1 JIAF O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)C(F)(F)F 114984909 DFMIIGKMLKYKHS-FQEVSTJZSA-N 488.959 4.467 0 1 JIAF CC(C)[C@H]1CN(CC2CCNCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1 116184202 SJFCAGJMSULNTG-HSZRJFAPSA-N 484.608 4.053 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 118936971 FYYIHVSEGVWNCF-PBKURXENSA-N 458.639 4.158 0 1 JIAF endogenous,in-man O=C(Nc1ccc(OC2CN(C(=O)C3CCC(F)(F)CC3)C2)cc1)N1Cc2ccncc2C1 166764321 HLXVHPFMHDZEEO-UHFFFAOYSA-N 456.493 4.044 0 1 JIAF Cc1cnc(-c2cc(N3CCn4cc(C(=O)Nc5cccnc5)nc4C3)ncc2Cl)c(C)c1 169342754 BPHYGHBTVBYLRD-UHFFFAOYSA-N 459.941 4.278 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299883956 SGQRCNCJCOTFNN-OBDYRVMHSA-N 473.573 4.093 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc(F)cc1 587171421 ZMKRTNHTZGFEFE-INIZCTEOSA-N 451.310 4.472 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2cccc(I)c2[nH]1 587178602 GPYSXSZEMBUSLY-UHFFFAOYSA-N 491.070 4.030 0 1 JIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587223107 AAHGBBNOAOPERN-SNVBAGLBSA-N 458.234 4.308 0 1 JIAF O=C1c2ccc(O)cc2O[C@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)[C@H]1c1ccc(F)cc1 587338383 CGMQSEPNTVBFEV-OZXSUGGESA-N 458.445 4.142 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@H](O)NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C)O2 587372307 KFTOIOHRAHYMNH-UGGIRJRRSA-N 489.399 4.464 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1cc(C(=O)OCC)n(C)c1)(c1ccccc1C(=O)O)CC2=O 587471353 PZDQKUMODSXAKY-HHHXNRCGSA-N 477.513 4.467 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587677750 IPSVQQBNTHYMJM-OVWNDWIMSA-N 468.164 4.413 0 1 JIAF COc1ccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587739538 AMQSMEILKDBOSR-QKVFXAPYSA-N 451.336 4.384 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(N)c1N 587743257 CSWSZFQJWFAOOR-BGJPBQGDSA-N 452.327 4.123 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)CC1 587765512 CVQYBQKBKJNELK-PEBXRYMYSA-N 476.390 4.386 0 1 JIAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587770169 CPZYJHNJUWGSMA-NPMXOYFQSA-N 463.391 4.227 0 1 JIAF CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21 653874622 QFHBAYMQVLMKAH-RRPNLBNLSA-N 485.628 4.474 0 1 JIAF COc1ccc(OC)c([C@]2(C[C@@H](C)CC(=O)O)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962619973 HYJLFYWUDSPMIR-FXFTYNISSA-N 457.567 4.342 0 1 JIAF COc1cccc(OC)c1[C@@]1(c2ccc(C)cn2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962728491 DXSRWOKUEGNJRD-MHECFPHRSA-N 456.464 4.345 0 1 JIAF Nc1nc(N2CCCCC2)c([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c(N2CCCCC2)n1 963092587 ABBDARAAVPKJED-NZQKXSOJSA-N 450.606 4.288 0 1 JIAF CC(=O)C[C@]1(c2cccc(NC(C)=O)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189022 VKWOLKUWKZFVFK-PZJWPPBQSA-N 468.859 4.139 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cn3cc(C)ccc3n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773419 CMCRYCKDDDUVJD-MHZLTWQESA-N 494.551 4.498 0 1 JIAF COc1cc(C(=O)N[C@@H](c2nc(C(=O)NC3CCCCC3)cs2)C(C)C)cc(OC)c1OC 1772607898 QKGXOXIIASXZPV-HXUWFJFHSA-N 475.611 4.359 0 1 JIAF Cc1ccc(CNC(=O)c2cccc([C@@H](C)Oc3ccnc(NN4CCN(C)CC4)c3)c2)cc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c1ccc(-c2cc(=O)c3c(o2)O[C@]2(C)CC[C@]4(O)C(C)(C)[C@@]5(OC)CC[C@@]4(CO5)[C@@H]2C3)cc1 2356798910 SZMGCOXTJPRYJI-PVBXUAPSSA-N 482.573 4.329 0 1 JIAF COc1ccccc1[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O 8801909 MMJYDZDJSXDZSV-ISKFKSNPSA-N 459.477 4.190 0 3 JIAF aggregator O=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1 95568286 JSCFBQZYZSKPEO-UHFFFAOYSA-N 469.389 4.472 0 3 JIAF C[C@@]12C(=O)N(c3ccccc3C(=O)NCc3cccs3)C(=O)N1CCc1c2[nH]c2ccccc12 2111585 BIYHONNQKYNJSA-AREMUKBSSA-N 470.554 4.400 0 1 JIAF biogenic O=C(O)c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CC2 3790702 QSQLLPCHAUUEJG-HSZRJFAPSA-N 453.585 4.285 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N2CCOCC2)cc1 4044909 HJHMKBDMINKJQA-XNMGPUDCSA-N 455.558 4.370 0 1 JIAF Cc1cc(C(=O)N2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c(C)o1 11910264 IVZSPHYCRSUJNN-UHFFFAOYSA-N 461.562 4.370 0 1 JIAF Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)N(C)CCc2ccccn2)c(C(C)(C)C)c1 13747502 RLHHOAKTKFVTFH-UHFFFAOYSA-N 461.628 4.493 0 1 JIAF Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3cccc(C(=O)NCCN(C)C)c3)nc12 13985129 QOVBTXBRBQUBBP-UHFFFAOYSA-N 476.968 4.394 0 1 JIAF Oc1cc(Oc2c(O)cc(O)cc2O)cc(Oc2c(O)cc(Oc3c(O)cc(O)cc3O)cc2O)c1 14765104 BIUMFPJEAUXXJH-UHFFFAOYSA-N 498.396 4.414 0 1 JIAF biogenic CCCCCCN1CC(=O)N2[C@@H](c3ccc(OC)cc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771568 NODIPXZRMXTNTH-KCWPFWIISA-N 475.589 4.450 0 1 JIAF biogenic COc1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)C)n(-c2ncccc2Cl)n1 28956905 QEJBPAFVVLKQEO-UHFFFAOYSA-N 462.337 4.282 0 1 JIAF CCCc1c(OCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)O)O3)ccc(C(C)=O)c1O 29550911 YLOXBPKCBKGMRW-QFIPXVFZSA-N 470.518 4.376 0 1 JIAF Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(COCCF)n3)n2)oc1C 45244991 FMAPVZVODOZYFJ-UHFFFAOYSA-N 487.601 4.309 0 1 JIAF CCc1cc(=O)c2ccc(OCc3ccccn3)c(COC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 72118601 RTPSLHBOBRDKFR-IZLXSDGUSA-N 491.540 4.495 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95591848 MGKSTHKJDMBFHB-SLVFJAEMSA-N 467.650 4.414 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95710118 UNHBRFZZYMPZGF-IPVFLDMMSA-N 459.590 4.101 0 1 JIAF COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1 100101806 FBNVJPBPDLNYJJ-OCYIUTNCSA-N 470.573 4.036 0 1 JIAF C#Cc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccnc4Cl)ccc2CC3)cc1 149641110 ATBLBOWIJXPJAI-UHFFFAOYSA-N 467.916 4.019 0 1 JIAF COc1cc2c(cc1OC)[C@H](Cc1ccc(OCCCCCCN3CCOCC3)cc1)NCC2 169342803 CGEXLUGJCRHUDI-SANMLTNESA-N 468.638 4.405 0 1 JIAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1nnc(N)s1 169722987 FGKQZCVROYASHL-UAGQMJEPSA-N 476.393 4.299 0 1 JIAF C=[S@](=O)(NC(C)C)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 169729136 DDESFZWISPXFAF-SQQYVQODSA-N 484.592 4.122 0 1 JIAF O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccccc3OCC(F)(F)F)nccc2c1 206096911 UWYUWMYBCYFDJR-UHFFFAOYSA-N 460.437 4.434 0 1 JIAF O=C(NCC(F)(F)F)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225149271 LXUWPPRSJQCBFZ-VIFPVBQESA-N 479.509 4.121 0 1 JIAF COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3ccc(NC(C)=O)cc3)nn2)c1CC=C(C)C 299830485 VQQNMJJXQRXIKR-AUWJEWJLSA-N 476.533 4.420 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@@H]3C(=O)N[C@H](C)CO)ccc2c1 299879390 KQJSVTXTVPXFDH-VFJQGCCJSA-N 496.648 4.015 0 1 JIAF COC(=O)c1ccc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c2c1OC 586930864 JBVZORISVFIFRZ-UHFFFAOYSA-N 465.531 4.159 0 1 JIAF CCS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587141449 SRVVXTCBZORFJM-UHFFFAOYSA-N 477.514 4.103 0 1 JIAF CC(C)(C)OC(=O)NC1(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CCC(O)CC1 587237756 VXQUIGFKESRIAN-UHFFFAOYSA-N 450.408 4.267 0 1 JIAF CCOC(=O)/C=C1\SCC(=O)N1C[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587537292 CKXCINRIRDUGAU-ZDZYTSRMSA-N 477.582 4.406 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587581653 IPLHPYBUYGFAEM-RDGATRHJSA-N 474.513 4.270 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583075 QBCDFHZIRYPBKY-OVYPOVDJSA-N 497.544 4.303 0 1 JIAF COc1ccc(OC)c([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587596869 WVIISUANEQVQBI-RCZVLFRGSA-N 450.443 4.131 0 1 JIAF O=C1c2ccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc2NC2=CCCN12 587661062 LWYFAWUAXLFBDI-UHFFFAOYSA-N 452.445 4.004 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2cccc(C3=NC(C)(C)CO3)c2)c1OCC 587934927 KNGWXYNXIJXKJA-UHFFFAOYSA-N 472.538 4.184 0 1 JIAF NC(=O)[C@@H]1CCCN(c2nc(N3[C@H]4CC[C@H]3COC4)c3c(-c4ccccc4Cl)csc3n2)C1 653756256 ZMYLTWRGTKELPC-PMPSAXMXSA-N 484.025 4.081 0 1 JIAF Cc1ccc(C[n+]2cn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@@H]34)c3ccccc32)cc1 653802045 NHEYHJWJTSJTNP-URLMMPGGSA-N 451.594 4.252 0 1 JIAF CCOC(=O)c1cnc(SC[C@@]2(C(C)(C)C)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)nc1O 962573445 RWROQCSNZHFFBU-BZQUYTCOSA-N 489.638 4.286 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962915762 BOBRGCCDTPOKOP-BDTNDASRSA-N 454.523 4.224 0 1 JIAF C[C@]1(Cc2nc(-c3ccc(Cl)cc3)no2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962996669 QEAYXXMSHRAWQQ-JLTOFOAXSA-N 454.260 4.378 0 1 JIAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1c(N2CCC3(CC2)OCCO3)nc2c(C)cccn2c1=O 963227431 JKGATVCIRMFIAC-OFVILXPXSA-N 488.632 4.092 0 1 JIAF CC(C)NC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772578541 WMZUCZIDKVHEAL-LQBOVUBWSA-N 459.537 4.401 0 1 JIAF CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)cc1Cl 1772627430 NZLPHDLOFFVEBR-UHFFFAOYSA-N 490.999 4.090 0 1 JIAF O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2ccccc2)=NO1 13660473 YSEMHLADRCPJPW-SANMLTNESA-N 460.461 4.232 0 3 JIAF CCOc1ccc(-n2cc(C(=O)Nc3cccc(C)n3)c3cc(OC)c(OC)cc3c2=O)cc1 37868518 GHNYQTKCSMEBCZ-UHFFFAOYSA-N 459.502 4.362 0 3 JIAF CC(=O)Oc1ccc(Cn2c(C)c(C(=O)NCc3cccc(C(F)(F)F)c3)sc2=O)cc1 61930253 OHBYENYIPMQOJS-UHFFFAOYSA-N 464.465 4.141 0 3 JIAF O=C(Nn1c(-c2cccs2)nc2ccc(I)cc2c1=O)c1ccccc1 1663519 VEHUVWFSCJHDCY-UHFFFAOYSA-N 473.295 4.114 0 1 JIAF COc1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2cccc(C(=O)O)c2OC)cc1 6041467 YLLOTZQZGMJJGS-YKSBVNFPSA-N 492.553 4.114 0 1 JIAF COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCCN1CCCC[C@@H]1C 8017459 ABMJYLFGDCMIQT-NRFANRHFSA-N 480.657 4.165 0 1 JIAF COc1cccc2c(C(=O)N(Cc3c(F)cccc3Cl)C(C)C)nn(CCN3CCOCC3)c12 13519852 VPJMJBQWFJCWSV-UHFFFAOYSA-N 488.991 4.220 0 1 JIAF COc1ccc([C@H]2Oc3ccccc3O[C@@H]2CNCCOc2c(OC)cccc2OC)cc1 13827447 YNHZFGNSHNYLOA-JWQCQUIFSA-N 451.519 4.262 0 1 JIAF COc1cncc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 27707066 JGSINKVOXADLIY-CCEZHUSRSA-N 484.644 4.407 0 1 JIAF COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 40865433 AVSUQFFHBSVWRI-NZXXOGSYSA-N 472.622 4.223 0 1 JIAF Cc1[nH]c(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(Br)c1Br 45231386 UWUMZPGISLMIBX-UHFFFAOYSA-N 468.193 4.281 0 1 JIAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 73160983 HETBGSGIVPOJGR-SANMLTNESA-N 476.592 4.199 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(F)cc1 82140260 UWIJWPWCEXLVCL-UHFFFAOYSA-N 466.557 4.410 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2cccc(C)c2)CC1 82145907 AEVMFXDFZYWQED-UHFFFAOYSA-N 463.969 4.022 0 1 JIAF O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N2 82205776 UCRNHVJEOZLPTI-QZTJIDSGSA-N 461.349 4.479 0 1 JIAF CN(C)CCCNC(=O)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1 84633870 NMRYLUNXMFNUHV-XDJHFCHBSA-N 450.970 4.066 0 1 JIAF C[C@H]1CN(c2ccc(O)c(NS(=O)(=O)c3ccc(-c4ccccc4F)s3)c2)C[C@@H](C)N1 95598575 HNIANGNRYQXBBM-GASCZTMLSA-N 461.584 4.247 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95681008 JPNIXWGMFZUKBH-LZJCXSABSA-N 497.611 4.180 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95690153 FHVMFMOLSIFJFC-UYXZNNOOSA-N 497.611 4.294 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1 95702605 DNRNPMLKJGJMGB-CEYNDMKZSA-N 497.611 4.147 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95725803 VYONLYPSEQJDHC-WYEJZRMESA-N 469.601 4.230 0 1 JIAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@H]3C2)c1 95873302 SUZMMAYJYOJDFY-JCYYIGJDSA-N 476.642 4.275 0 1 JIAF Cc1ccc(C(=O)O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)cc1 96938738 NNXDNQUTLDVJAS-UPCLLVRISA-N 467.451 4.350 0 1 JIAF O=S1(=O)N=C(c2cn(Cc3ccccc3)c3ccccc23)Nc2ncc(Br)cc21 102954471 LXXHLKIDQAORIW-UHFFFAOYSA-N 467.348 4.408 0 1 JIAF C[C@H]([C@@H](O)CC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118924892 NKHARVSPBOBBTD-XBPVSJLSSA-N 450.660 4.475 0 1 JIAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F 143725973 APGQYBLWPGCTES-PBHICJAKSA-N 490.457 4.220 0 1 JIAF C[C@H](Nc1ncnc(N)c1C#CC1CC1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 209612475 BOVDLDIGXOITHC-HNNXBMFYSA-N 456.937 4.346 0 1 JIAF Cc1nc(/C=C/[C@@H]2CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 253798350 SZLNOQJINZWMEH-XICXUDPESA-N 463.640 4.486 0 1 JIAF COc1cccc(CNC(=O)c2nc(Br)c3cccnc3c2N[C@H]2CC[C@H](N)CC2)c1 254134889 SIURVQNINFEVGA-WKILWMFISA-N 484.398 4.013 0 1 JIAF COc1cc2c(=O)n(-c3ccccc3)c(O)nc2cc1NC(=O)NCCc1ccccc1Cl 299837474 KGCLVIZAWBMTTH-UHFFFAOYSA-N 464.909 4.118 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299883451 RJNDLSANWOUTNU-ZZLPTCMGSA-N 459.949 4.057 0 1 JIAF CCS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586949840 CKCPOVXFLHJLMV-UHFFFAOYSA-N 455.561 4.133 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1 587006829 BZWFEMDZNFJMQQ-UHFFFAOYSA-N 498.362 4.450 0 1 JIAF O=C(c1ccc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2c1)N1CCN(CCO)CC1 587071863 QSKWQDXNEYMCIO-UHFFFAOYSA-N 496.398 4.349 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2c1 587224146 FMJGHWVUJGRIGU-IBGZPJMESA-N 450.605 4.349 0 1 JIAF COc1cc2c3c(c1)O[C@](CCCN1CCN(c4ccccn4)CC1)(c1ccc(F)cc1)[C@@H](C2)C3=O 587429059 RVBZSQQRJKSFMJ-PWUYWRBVSA-N 487.575 4.475 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc1)[C@@H](C2)C3=O 587440778 BTVDYCMYVGMSHM-GBXCKJPGSA-N 450.535 4.241 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1cc(I)c(O)c(OC)c1)CC2=O 587471967 NMSUXVWYIZLPKO-INIZCTEOSA-N 454.260 4.370 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543460 KNCJOUMJHJKOID-OFVILXPXSA-N 466.873 4.425 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609986 WSFCCHZRBMBTCK-WIOPSUGQSA-N 467.543 4.348 0 1 JIAF CC(C)(C)C(=O)Nc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ccn1 587656854 SADWYGIUUXKMQA-UHFFFAOYSA-N 462.456 4.410 0 1 JIAF COC(=O)[C@@H]1C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc2O1 587681162 JIUHJMWWTRQAOE-HEBDSEGYSA-N 499.174 4.453 0 1 JIAF COc1cc(I)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587737906 ICRDPJONKNQEGA-BCTVWOGZSA-N 477.115 4.220 0 1 JIAF COc1c2c(c([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c1OCO3)CCN(C)C2 587768486 VJGDDLWMONIIOA-DAOPMYJZSA-N 477.374 4.111 0 1 JIAF Cc1ccc([C@@]2(c3c(N)nc4n3CCC4)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587771217 BPUOVWCCNBEJTL-QKFKETGDSA-N 455.375 4.448 0 1 JIAF COCC[C@H]1CCC[C@@]12c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963058981 AXUNEKWZGWIDAO-JLUIAWOOSA-N 472.582 4.197 0 1 JIAF Cc1ccnc2c1CCN[C@@]2(c1cccc(CN2CCN(C)CC2)c1)c1ccc(Cl)cc1F 963064520 ANSIWPDWMJCNJL-MHZLTWQESA-N 465.016 4.368 0 1 JIAF CO[C@@H]1C[C@H]([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)N(C(=O)OC(C)(C)C)C1 963189505 WVKZXANYNCWVFG-GAEVZRCVSA-N 478.895 4.023 0 1 JIAF Oc1ccc2c(c1)[C@](c1ccc(Br)cc1)(c1ccccc1CN1CCOCC1)NCC2 963352641 MVCLIIDZGLWVRO-SANMLTNESA-N 479.418 4.425 0 1 JIAF C[C@@]1(Cc2ccccc2C(=O)O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421232 YQYNOLQCIHXKIW-NEKDWFFYSA-N 468.509 4.476 0 1 JIAF CCOC(=O)[C@@H](C)C(=O)C[C@]1(C)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963852306 CHPBMNYBMQCWEL-LAVPKYONSA-N 461.555 4.005 0 1 JIAF CN1C=CC([C@H]2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1 1772570554 QISBCJDAOAEMEG-OAHLLOKOSA-N 452.816 4.014 0 1 JIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(Cl)cc1Cl 1772612585 LVMFPVUIWOOJNY-UHFFFAOYSA-N 463.369 4.449 0 1 JIAF C[C@H](CCOc1ccc(-c2noc(C(F)(F)F)n2)cc1)CCN1CCN(c2cc[nH]c(=N)c2)C1=O 1857563248 QEIPNXBZMRFSAH-HNNXBMFYSA-N 490.486 4.300 0 1 JIAF CN(C)c1ccc(C(=O)Nc2ccc(NC(=O)COc3ccc4c(=O)ccoc4c3)cc2)cc1 1857583343 HESWUZBIJGTIGI-UHFFFAOYSA-N 457.486 4.129 0 1 JIAF O=C([C@@H]1CSCN1Cc1cc(Cl)c(CO)cc1Cl)N1CCN(C2CC2)c2ccccc21 1857643559 KGNNVYXCRJJIPG-QFIPXVFZSA-N 478.445 4.376 0 1 JIAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]12C 2356481059 BHWDNTPSMMOPFL-BTXXFPMHSA-N 488.577 4.126 0 1 JIAF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)n2ccc(COC(=O)C(=CC)COC(=O)C=C(C)C)c21 2356596279 DZBWFFPQOFEYIE-LEWJYISDSA-N 473.522 4.003 0 1 JIAF O=C(C=Cc1ccc2c(c1)OCO2)Nc1cccc(C(=O)NC[C@H]2CCCN3CCCC[C@@H]23)c1 2356657087 UQLAFBTWOXWWKY-GGAORHGYSA-N 461.562 4.062 0 1 JIAF COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)c1 2356670981 KEKPWUFWEMJLKP-KWTBFXGESA-N 465.546 4.341 0 1 JIAF CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)O[C@@H](C)[C@@H]1N 2356728050 XNPZZOKPHOMJPJ-HWWHMUBMSA-N 477.686 4.212 0 1 JIAF CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)N1S(=O)(=O)c1ccc(C)cc1 61947030 LSAXVKMSKWTPFJ-JPYJTQIMSA-N 457.548 4.429 0 3 JIAF COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccccc2F)c1 790317 MAYCGXQFYCCYSD-RCZVLFRGSA-N 498.595 4.339 0 1 JIAF O=C(Nc1ccc(NC(=O)c2ccc(C3=NCCCN3)cc2)cc1)Nc1ccc(C2=NCCCN2)cc1 1674241 PRFYMRXQKVTMIO-UHFFFAOYSA-N 495.587 4.063 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215419 DGVHBGXKJJVKGL-DQLDELGASA-N 482.394 4.339 0 1 JIAF COc1cc2c(cc1OC)CN(CCn1c(-c3cccc(N(C)C)c3)nc3ccccc3c1=O)CC2 13438273 KJWQAMYUAJXZCQ-UHFFFAOYSA-N 484.600 4.205 0 1 JIAF C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 28541582 CNWPIIOQKZNXBB-TZKLZKNISA-N 450.660 4.475 0 1 JIAF Cc1cc(COc2ccc(NC(=O)[C@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1 28898203 FXJADKGLMYYRPW-AJTFRIOCSA-N 472.545 4.219 0 1 JIAF CC(C)(C)CCNC(=O)c1coc([C@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 36190028 XXPKZGJSABLLHH-VXPBHUBDSA-N 454.567 4.362 0 1 JIAF CN(C)CCCNC(=O)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 49032266 MUVYYVZAJFICKR-IBGZPJMESA-N 461.591 4.087 0 1 JIAF Cc1cc([C@H](OC[C@@H](O)Cn2cccn2)c2ccncc2)c2cc(Br)ccc2n1 49112321 GHTLJXKWZINSOL-PGRDOPGGSA-N 453.340 4.064 0 1 JIAF COC(=O)c1ccccc1C[C@]1(C(=O)OC)C=C[C@@H](C)[C@@H](c2ccccc2)N1C(=O)C(F)(F)F 72134108 DUISITMLSSIDRX-NKNQFRNOSA-N 475.463 4.266 0 1 JIAF CC(C)[C@@H]1Cn2c(c(NCc3ccccc3F)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206107 YYKADZHDIYFGDG-QHCPKHFHSA-N 458.537 4.413 0 1 JIAF O=C1C[C@@H](c2ccccc2C(F)(F)F)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1 84811001 FIYHUIJHAVEJNN-FQEVSTJZSA-N 479.930 4.414 0 1 JIAF Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl 95581536 XUOKLXLEFAVUEM-UHFFFAOYSA-N 483.909 4.463 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95691690 MRCAHRJZOZLPQK-ZYLNGJIFSA-N 488.673 4.214 0 1 JIAF COc1ccc(CN2CC3(CN(C(=O)c4ccccc4)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc1 95867844 YLGFRUMMMRQJOB-AREMUKBSSA-N 497.595 4.128 0 1 JIAF CCCCc1ccc(Oc2ccc(CC[C@@](N)(CO)COP(=O)(O)O)c(Cl)c2)cc1 103301159 BZBQVIMBYAUFTJ-OAQYLSRUSA-N 457.891 4.207 0 1 JIAF CCOc1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1 113089910 SQLJFPAUSRBFEK-AREMUKBSSA-N 485.563 4.198 0 1 JIAF CC[C@@H](NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)OC 144408224 UDHLNOFLRDLRSW-HSZRJFAPSA-N 479.625 4.319 0 1 JIAF CC(C)CN(Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1 169341940 FEZXHAXVUZBSJL-UHFFFAOYSA-N 478.661 4.202 0 1 JIAF CCN1C(NCCc2ccc(Br)cc2)=N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C 195386577 VDJYKOOKOFMGBN-MAODMQOUSA-N 458.400 4.192 0 1 JIAF O=C(Nc1cc(C2(C(F)(F)F)CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21 201316665 NLPLUYRSIUXZHN-UHFFFAOYSA-N 470.411 4.489 0 1 JIAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cccs3)cc2[C@H]1Cc1cccc(Cl)c1 202735171 GAPKQZHBJWOWGS-FGZHOGPDSA-N 477.051 4.359 0 1 JIAF COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1Cl 299822800 DGRBQGBFTPZVDW-DEOSSOPVSA-N 454.860 4.440 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 299880524 MKYZKAFPJXTPKF-CMKODMSKSA-N 464.324 4.009 0 1 JIAF COc1ccc(S(=O)(=O)Cc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)cc1 586920993 URKAGWJSSUKVLL-UHFFFAOYSA-N 453.358 4.343 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586934508 AMGFFRIYOUAUMA-NRFANRHFSA-N 467.620 4.167 0 1 JIAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2ccc(Br)c(O)c2[nH]1 586945258 CESXBWZLBVOTEI-UHFFFAOYSA-N 470.395 4.300 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586962080 UMIMTCBRADFNNX-SSKFGXFMSA-N 473.620 4.051 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)OC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346748 SPVIBKQBOPORGC-LVXARBLLSA-N 469.509 4.429 0 1 JIAF CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516135 YLPZXYPHUHNYFP-IBVKSMDESA-N 457.567 4.480 0 1 JIAF CCCCC[C@H](O)/C=C/C1=C(C/C=C/CCCC(=O)O)c2nc3nc(O)nc(O)c3cc2C1 587560195 DDPUCAULCVRNLX-LSONEKNXSA-N 453.539 4.444 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587683493 NOBMVQSGXVPHBK-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587798508 YKKDYSZLXKRPGU-XUSGNXJCSA-N 452.320 4.464 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587852894 OAVYBHZSOGVIMJ-FYYVMTAXSA-N 454.409 4.742 0 1 JIAF O=C1NCC2(CCCCCCOc3ccccc31)CCN(C(=O)CCCc1cn[nH]c1)CC2 618017248 IGILXWPJOJEWSZ-UHFFFAOYSA-N 452.599 4.114 0 1 JIAF CCN(CC)c1ccc2cc([C@@H]3N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)c(=O)oc2c1 962636192 PIWUIYCZZIPURU-PZJWPPBQSA-N 476.451 4.226 0 1 JIAF COc1ccc2c(c1)[C@](CN1C(=O)CCC1=O)(c1cc(C)n(Cc3ccccc3)c1C)N[C@@H]1CC[C@@H]21 962991001 CTCNBZDERHAZDH-IOHOYOPVSA-N 483.612 4.404 0 1 JIAF O=C1O[C@H](C[C@@]2(c3ccc(-n4ccnc4)cc3)NCCc3c(C(=O)O)cccc32)c2ccccc21 963130601 KTZVXOCTXSYYCT-NAKRPHOHSA-N 465.509 4.262 0 1 JIAF CC1=C([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)C(C)(C)CC=C1 963685874 IXUOHQHVIRTAPW-LSQMVHIFSA-N 460.574 4.062 0 1 JIAF O=S(=O)(NCc1cn([C@H](c2ccc(OCc3ccccc3)cc2)C2CC2)nn1)c1ccc(F)cc1 1857543410 WMMGNKAFPRSZPA-SANMLTNESA-N 492.576 4.474 0 1 JIAF CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1ccncc1Nc1ccccc1F 1911575501 UKWKZPIDKHEMQH-UVWUGLSHSA-N 494.592 4.483 0 1 JIAF CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@@]6(C)O[C@@]43CC[C@H]65)C2)O[C@H](C)[C@@H]1N 2356392256 WBFUKUDNJLPCFA-HAKNDKRRSA-N 475.670 4.387 0 1 JIAF CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c([C@]3(O)CCC(=O)C[C@H]3O)cn(C)c2=O)CC[C@H]1C 2356628763 CYNJYGDSSURTLH-YZUMMMKJSA-N 489.653 4.267 0 1 JIAF CCN(CC)C(=O)C[C@H](c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12 13661542 UFEBPIZUJRVZRS-HXUWFJFHSA-N 452.551 4.267 0 3 JIAF O=S(=O)(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCN(c2ccccc2Cl)CC1 2467905 HYNNZFXFBUHBGA-UHFFFAOYSA-N 452.967 4.394 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCCN2CCCC2)cc1 4040179 ZESYXTZNXSNPIV-LADGPHEKSA-N 472.992 4.239 0 1 JIAF CCOC(=O)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C 13602539 QLDOYBUOWXGUDB-UHFFFAOYSA-N 466.485 4.396 0 1 JIAF CN(C)CCOc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)n[nH]3)n2)cc1 35998508 JUVIUQNRJNKVLQ-UHFFFAOYSA-N 458.364 4.267 0 1 JIAF CN1CCN(Cc2cnc3c(CNC(=O)c4ccc(-c5ccc(F)cc5)nc4)cccc3c2)CC1 36351719 OZBLVPSPFSBDPL-UHFFFAOYSA-N 469.564 4.113 0 1 JIAF COc1cc(-c2nc3n(c2-c2cc(OC)c(OC)c(OC)c2)CCS3)cc(OC)c1OC 40632286 YWNVVGAQZLZLDC-UHFFFAOYSA-N 458.536 4.374 0 1 JIAF COc1ccc(Nc2ncc3c(n2)-c2ccc(I)cc2NC(=O)C3)cc1OC 43129040 SYEIAEYQBUCQFE-UHFFFAOYSA-N 488.285 4.004 0 1 JIAF COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 43736828 OHFLJCKMHMASJF-YGXLPCTBSA-N 480.612 4.193 0 1 JIAF biogenic NC(=O)c1ccc(CN2C(=O)c3ccccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 66114160 JSAYTYAEQRTBMM-HHHXNRCGSA-N 476.960 4.085 0 1 JIAF COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23Cc2ccccc2C3=O)cc1 66258292 USHPRASTEQOSLO-LSGCGUROSA-N 468.578 4.440 0 1 JIAF CCCCNC(=O)c1cnc(NCc2ccccc2)nc1-c1cc(OC)c(OC)c(OC)c1 82143509 XTFRWJPXFPSQRZ-UHFFFAOYSA-N 450.539 4.311 0 1 JIAF COc1cc(-c2nc(N3CCC(O)CC3)ncc2-c2nc3ccccc3s2)cc(OC)c1OC 82167182 GZEFCLODNAKVPQ-UHFFFAOYSA-N 478.574 4.407 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C 95690691 PRTUIZBAVMDHAZ-BUEREQSYSA-N 493.648 4.084 0 1 JIAF CC[C@]1(C[C@@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCOc2ccccc21 101061971 ODORCXXMUXNBOZ-DHIUTWEWSA-N 476.451 4.249 0 1 JIAF N[C@H]1CC[C@H](Nc2c(C(=O)NCCc3ccccc3)nc(Br)c3cccnc23)CC1 103065249 CWZJTOKFWZSIAE-CALCHBBNSA-N 468.399 4.047 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N[C@@H]3CCOC3)nc12 148259521 IRTXULWXMXHNMQ-MRXNPFEDSA-N 488.552 4.210 0 1 JIAF CC(C)CNc1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)ccn1 166977762 ZLLVDXDXVWPFPN-UHFFFAOYSA-N 469.549 4.056 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccccc12 169297279 IQVIPHARSHGADA-FQNJNTOFSA-N 472.516 4.145 0 1 JIAF O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cccn2)c1 224279893 MPXAADAXXFWYMY-NFBKMPQASA-N 459.594 4.138 0 1 JIAF COc1ccc2c(c1)N[C@@]1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)C[C@@H]1C)c1cccn1-2 299828593 RUKSBVHNOBYDMK-XRHLQHRESA-N 460.578 4.364 0 1 JIAF COc1ccc(-c2nc3ccnc(OC)c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947741 CYRIVRPPLFEBRH-UHFFFAOYSA-N 489.351 4.205 0 1 JIAF CCCCCOc1cc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cc1Br 586958599 JYLUHKDUFRZIPL-HXUWFJFHSA-N 482.400 4.363 0 1 JIAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586963018 WOONPWVVIMQYKM-YFKPBYRVSA-N 450.240 4.155 0 1 JIAF CC(C)Oc1cc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2cc1Br 587126908 IFLQLEOIIRETIR-UHFFFAOYSA-N 464.263 4.468 0 1 JIAF COC(=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2n1 587172078 YNHWVSOICRBHJG-UHFFFAOYSA-N 460.874 4.005 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5Cc6cc(F)ccc6O5)[nH]c4c3)cc2)CC1 587174984 UZPFBPQZBMIEGR-HHHXNRCGSA-N 499.590 4.420 0 1 JIAF N=C(N)c1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2c1 587237902 QVZALVUBVMPLRY-UHFFFAOYSA-N 481.556 4.391 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1c4ccnc-4[nH]c(I)c1Cl)[C@@H](C2)C3=O 587428399 OLCFRDBZXSIRMK-MGPLVRAMSA-N 466.662 4.270 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)c(O)c1 587572259 UPUXRSWMPPBZCN-XLIONFOSSA-N 460.223 4.405 0 1 JIAF COCCC[C@@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577736 LKMOQFQQRPWQNI-ZCPGDWHISA-N 457.523 4.432 0 1 JIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCCCC1 587593180 JUTCFRHGKDLDBI-NAKRPHOHSA-N 489.524 4.495 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)NCCc3cccs3)c(=O)c3ccccc23)c(O)c1 587670094 NNQIEYVGEHNNAO-UHFFFAOYSA-N 462.575 4.477 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 587866908 SEZWBWAPCWTUQM-UHFFFAOYSA-N 493.507 4.441 0 1 JIAF CCOC(=O)c1nc(C)nc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)c1C 653666154 KZGYMLHJMGQXOM-AWEZNQCLSA-N 461.518 4.330 0 1 JIAF COc1cc([C@H]2C3=C(COC3=O)N(C3CCCC3)c3cc4c(cc32)OCO4)cc(OC)c1OC 653821711 WKHYQGUVEOECEU-HSZRJFAPSA-N 465.502 4.147 0 1 JIAF CCC(CC)[C@]1(c2c[nH]c(C(=O)NCc3ccccn3)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963021663 HBJCPFRUTPFAPO-XDBZFTIUSA-N 471.605 4.073 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2cccc(F)c2)(c2cccc(CN3CCC3)c2)N1 963218143 CEYYCHTVKTVWKF-XRKRLSELSA-N 467.544 4.470 0 1 JIAF CCN(C)C(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772640817 AUJIIDNXELMEBH-ZWCUEREDSA-N 459.537 4.355 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 1857534477 FFGDTBMYCNEKMA-HFMPRLQTSA-N 454.463 4.034 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCCCn3ccnc3)C[C@H](c3ccccc3)N12 2356301216 YSDNAYOWBAIYNF-BECWTDFISA-N 483.616 4.389 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356434141 GYXZBAQIPOBGIJ-ZRNPPHKTSA-N 456.623 4.366 0 1 JIAF C[C@H](O)Cc1cc(=O)c2c(CCCCCC[C@@H](O)[C@@H](O)CCCCCC(C)(C)O)cc(O)cc2o1 2356714862 LVSJIUVBRUVOBV-IEXUWNMDSA-N 492.653 4.358 0 1 JIAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCc2cccc3ccccc23)C(=O)N1Cc1ccc(F)cc1 95599410 KEYOAJKTBKFDJN-HSZRJFAPSA-N 487.575 4.396 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 770850 MAIYGVQDWPIAQG-RBDMOPTHSA-N 485.606 4.364 0 1 JIAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC 773361 BACDROHTUZTBLN-ROUUACIJSA-N 470.497 4.207 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 790097 SLPZMYPHSCJNOJ-LADGPHEKSA-N 493.604 4.101 0 1 JIAF COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 790377 JPPJUASGLBJLST-JWQCQUIFSA-N 494.632 4.129 0 1 JIAF CC(C)C[C@@H](C(=O)NCCc1ccccc1F)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2127294 XFVYGPGMASJUSM-NEKDWFFYSA-N 490.579 4.116 0 1 JIAF biogenic COc1ccc(CCN2C(=S)N[C@@H]3C[C@@]2(C)Oc2c(OC)cc(Br)cc23)cc1OC 2963735 CMZBKWUFJCYLRS-OPAMFIHVSA-N 493.423 4.448 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cccc2ccccc12 4040965 JIUKOFFZJVOBSB-AHKZPQOWSA-N 458.606 4.456 0 1 JIAF COc1cccc(-c2ccnc(-n3ncc(C(=O)NCC4(N5CCCCC5)CCCC4)c3C)n2)c1 12125164 NQJUIGRLEXHATR-UHFFFAOYSA-N 474.609 4.175 0 1 JIAF CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)c(Cl)c(OC)c(Cl)c3OC)[C@H](O)[C@@H]2CO1 14723259 CZHCYPZKAVRSGZ-NZCIYTFRSA-N 485.360 4.435 0 1 JIAF biogenic C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1 14971678 LMIDTIHLIAUTKA-AZUAARDMSA-N 499.574 4.337 0 1 JIAF CCN(CC)c1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)c(=O)c1=O 25999582 YABULYXZYIELHO-IBGZPJMESA-N 491.371 4.122 0 1 JIAF CCOC(=O)/C=C1\[C@H]2CCCC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27207319 BDCHARFCHLOSPQ-VLKXPGFESA-N 457.534 4.129 0 1 JIAF Cc1ccc(NC(=O)N2CCN(Cc3ccncc3)CC2)cc1Nc1nccc(-c2cccnc2)n1 28384311 UNCNKGNXYNBUPH-UHFFFAOYSA-N 480.576 4.335 0 1 JIAF CC1(C)C[C@@]2(CN(Cc3ccc(NS(C)(=O)=O)cc3)CCO2)c2cc(Br)ccc2O1 28604507 FQUQTHWXGLVLOV-JOCHJYFZSA-N 495.439 4.109 0 1 JIAF CCOC(=O)CNC(=O)O[C@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O 29043361 JVJZHQKVZJRSQR-SZNDQCEHSA-N 483.524 4.355 0 1 JIAF COc1cc2ncnc(Oc3ccc(CC(=O)Nc4ccc(N(C)C)cn4)cc3)c2cc1OC 34643149 OEZUXIBNCYTQAV-UHFFFAOYSA-N 459.506 4.082 0 1 JIAF COc1ccc(Cl)c(C2=Cc3cnc(Nc4ccc(N(C)C)cc4)nc3N3CCC(=O)N23)c1 53159756 KHQYVHFVRUTOMY-UHFFFAOYSA-N 462.941 4.414 0 1 JIAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccc(C(F)(F)F)cc1 69058791 ODFNGAHCYAILPL-QGZVFWFLSA-N 470.492 4.121 0 1 JIAF CN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1ccccc1)C(c1ccccc1)=NN2c1cccc(Cl)c1 72118051 MSZZBTDUNCDOFP-NRFANRHFSA-N 472.932 4.137 0 1 JIAF COc1cc2nc(NCCCCCO)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82119744 HZCWTQPPPYRGCW-UHFFFAOYSA-N 479.625 4.298 0 1 JIAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C 95688845 XAICKZHKLVEFIU-IMWIBFENSA-N 496.608 4.073 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)CC1CC1 95859586 NBWDCYZCXIZNMS-DPOKWSEZSA-N 498.599 4.032 0 1 JIAF Cc1cc(C)cc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c4ccccc4nc-3c2O)c1 100705680 HZKJTTQKXRAVHY-GOSISDBHSA-N 462.575 4.235 0 1 JIAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C2CCCC2)co1 101115540 JYHUHCFVWDEFFY-QGZVFWFLSA-N 451.523 4.247 0 1 JIAF CC(C)(C)OC(=O)N1CCC(c2noc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1 114817375 WKHKNVJKESVXPT-UHFFFAOYSA-N 491.545 4.019 0 1 JIAF C[C@@]1(C(=O)Nc2ncc(Cl)s2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 137640435 QWYVEQOENADKMY-NRFANRHFSA-N 483.989 4.181 0 1 JIAF O=C(c1ccc(Oc2ncccc2C(=O)N[C@H](CO)Cc2ccccc2)cc1)c1nc2ccccc2[nH]1 139639437 CXBBJZJIROYARI-NRFANRHFSA-N 492.535 4.315 0 1 JIAF CC(C)Oc1cc(-c2cc(C3CCN(C4COC4)CC3)n([C@@H]3CCC(F)(F)C3)n2)cnc1N 146458211 WANMPRCUUCJGPN-GOSISDBHSA-N 461.557 4.253 0 1 JIAF CC(=O)O[C@@H](C[C@H]1OC1(C)C)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1 166703137 NBDCCCXWGUCCCA-OYNCTQFESA-N 451.563 4.483 0 1 JIAF CC[C@@H]1CCC[C@H](C2(CC(=O)N3C[C@H]4CC[C@H](C3)N4C)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 169368159 SVZZYOGCUPHRBU-YYTDSSBASA-N 494.101 4.137 0 1 JIAF COc1ccc2c(ccn2CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)c1 169707886 JEVNHQJCQCTVSO-UHFFFAOYSA-N 468.517 4.240 0 1 JIAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2cc(-c3cn[nH]n3)ccn12 206106428 IZCWSKVYLGKJTN-UHFFFAOYSA-N 476.447 4.243 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC(F)(F)CC4)ncc3Cl)C2)cc1 261193291 ZZDYUQYSZVNZDE-HNAYVOBHSA-N 479.959 4.220 0 1 JIAF COc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-n1cnc(C)n1 299869019 SZFXFVXTNHLZCJ-IBGZPJMESA-N 470.577 4.330 0 1 JIAF COc1ccc(COc2ccc([C@H](C)n3c(=N)[nH]c4cc(-c5cnn(C)c5)ccc43)cc2OC)cn1 473159046 COGWCSCPIYIKOV-KRWDZBQOSA-N 484.560 4.450 0 1 JIAF O=S(=O)(Oc1ccccc1F)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 584905645 XRYOAXYWMLONJO-YZUZCNPQSA-N 454.475 4.096 0 1 JIAF in-vitro CC[C@H]1OCCC[C@H]1c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586913318 QGXWWUSRJZKYKW-ZEQKJWHPSA-N 475.637 4.278 0 1 JIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4nc(Br)c[nH]c-4n3)cc2)c1C 586947000 HTPWCZAWQJHBBO-UHFFFAOYSA-N 458.341 4.152 0 1 JIAF O=C(O)c1cc(Br)cc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12 587001136 CPFWGAHTOUHJFL-UHFFFAOYSA-N 464.117 4.379 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](CO)(c2ccc(I)cc2)[C@@H]1c1ccc(F)cc1 587334909 IOYOLNKASZUHKL-IRLDBZIGSA-N 490.268 4.383 0 1 JIAF CCO[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@]12CCCN(C(=O)C(F)(F)F)C2 587503161 XGMQCGGTKMQDNP-UEVCKROQSA-N 451.485 4.249 0 1 JIAF CCOC(=O)c1c(N)sc2c1CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619606 UAQUTPZOJSPCAO-HOYKHHGWSA-N 451.500 4.406 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCC(C(N)=O)CC2)(c2ccc(Cl)cc2)N1 587695566 BREKYDDGISGRIK-PSLXWICFSA-N 494.836 4.217 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(Cl)ccc12 587697120 LVEVLZNHADBYFJ-WVDJIFEKSA-N 451.723 4.438 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587762258 RUAVMIFVARWHBU-ODIUBACGSA-N 485.394 4.138 0 1 JIAF COCCOCCOCCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587794062 NTLWXMZIRCRYON-MWTRTKDXSA-N 482.390 4.270 0 1 JIAF CC(C)OC(=O)Cn1cc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21 962669647 QBAZEJAFFBPRNZ-NAKRPHOHSA-N 471.557 4.329 0 1 JIAF CCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H](c1ccc(Cl)cc1)[C@H](C)C(=O)O 1772573368 BPKHHGBBXZAZBF-AVRWGWEMSA-N 486.996 4.460 0 1 JIAF COc1ccc([C@@H]2C=C(c3c(C)oc4c(OC)c5occc5c(OC)c4c3=O)ON2)cc1OC 1772605590 PPHUUWSDGQSRGC-HNNXBMFYSA-N 465.458 4.499 0 1 JIAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C4=CCNCC4)ccc3s1)CCNC2 1857593454 SSKYUGFDMADXJB-UHFFFAOYSA-N 481.691 4.374 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=NCc3ccccc3)[nH]c1[C@H]2CC(=O)NC1CCCC1 2356304663 XOSOURYIWSDYCN-GRCGSACOSA-N 497.705 4.042 0 1 JIAF C[C@@H]1CC(=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@H](OC(=O)c3ccoc3)C[C@H]3C[C@@]12OC3(C)C 2356449122 BFQFVXPTFYVLFJ-BWDVAJGNSA-N 456.491 4.196 0 1 JIAF O=C(NCc1ccccc1)c1onc(CSc2ccncc2)c1C(=O)NCc1ccccc1 12509652 HDXUMOJVQFIIIZ-UHFFFAOYSA-N 458.543 4.222 0 3 JIAF COC(=O)C1(Cc2cc(-c3ccc(OC)cc3OC)no2)CCN(C(=O)OC(C)(C)C)CC1 15934720 NTWHQYNRAMTYNB-UHFFFAOYSA-N 460.527 4.092 0 3 JIAF C[C@@]12C(=O)N(C3CC3)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 2131776 FMXJAWHDQWSVPY-MHECFPHRSA-N 464.363 4.124 0 1 JIAF biogenic CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4080830 SJILAFHJPABQNO-YQIFXUADSA-N 495.982 4.357 0 1 JIAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc(OC)cc3)CC(=O)N21 15954432 BSCPJJFMYJQNSY-VAVYLYDRSA-N 495.579 4.460 0 1 JIAF biogenic CCCCNC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@@H]1c1ccc(OC)cc1 27736869 LCMWXUDAUUSJAA-XZOQPEGZSA-N 489.613 4.471 0 1 JIAF COc1ccc(C)c(O[C@@H](CCN2CCC(n3c(=O)n(CC(=O)O)c4ccccc43)CC2)C(C)C)c1 28874825 IARHSJXOPBHUQS-VWLOTQADSA-N 495.620 4.335 0 1 JIAF COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c1 29128529 XFTBWHJLZXUJBO-NTCNTBNZSA-N 483.245 4.472 0 1 JIAF C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1 40897971 TXFZSDIRXYGOOU-VWLOTQADSA-N 484.489 4.130 0 1 JIAF NS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1 43120411 JEISSDSFUGGGDR-UHFFFAOYSA-N 490.463 4.193 0 1 JIAF C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 44430508 RLCUKXXGZYXKAF-WZMFRAHISA-N 490.725 4.055 0 1 JIAF CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 45321237 KZPLVUDQYHXKFQ-FXAWDEMLSA-N 462.619 4.405 0 1 JIAF C[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82083156 RPIVFPQFQAVAKH-ZDUSSCGKSA-N 464.469 4.220 0 1 JIAF NCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084628 BIRVLXHCTYPPBI-QHCPKHFHSA-N 475.570 4.029 0 1 JIAF Cc1c(C(N)=O)sc2nc(-n3nc(-c4ccc(Cl)cc4)cc3N)n(Cc3ccccc3)c(=O)c12 84725052 VCOKIWLRRIOVSV-UHFFFAOYSA-N 490.976 4.002 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95680819 AXBYAEYBSLHARC-UDCNLSRBSA-N 497.611 4.294 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H](CO)N3C)c1 95878778 OQGGSWBKNXINQW-KHMOSXFSSA-N 482.577 4.064 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O 100777725 AYDKOFQQBHRXEW-QKVSUZRVSA-N 490.725 4.054 0 1 JIAF endogenous,in-man O=C(NC[C@]1(CC2CC2)CC[C@H](S(=O)(=O)c2c[nH]nn2)CC1)c1ccc(Cl)cc1Cl 101536282 DYUGZRIQEJQQOI-SGNKCFNYSA-N 471.410 4.044 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]3O[C@H]1[C@H](O)[C@@]23CO 102324572 LNFFTNDQZFXWHS-JAGYOTNFSA-N 488.709 4.072 0 1 JIAF CS(=O)(=O)c1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1 118595728 BEOGUFGMUFJKJR-OAQYLSRUSA-N 456.589 4.346 0 1 JIAF C[C@H](NC(=O)C(C)(C)F)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709615 UWQZFVXFMYAUMI-KXBFYZLASA-N 451.489 4.309 0 1 JIAF Cc1nc(CNC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(C)c3[nH]2)cs1 222325696 OCXDVWZEGXEWJD-UHFFFAOYSA-N 458.551 4.105 0 1 JIAF O=C(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)[C@]12CCC[C@H]1C[C@H](NC1CCOCC1)C2 230456263 TXFLNOPTEGFOID-PTLVVNQVSA-N 465.560 4.072 0 1 JIAF CCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)C(C)=C2[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C 238743502 NVEVLIQBRMJMIO-RPZABXOVSA-N 488.577 4.126 0 1 JIAF Nc1ncnc2[nH]c(-c3cc(C(=O)O)cc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)nc12 586880435 PGWMYARVEPEIEN-UHFFFAOYSA-N 495.451 4.031 0 1 JIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(O)c(Br)ccc2[nH]1 586999513 DWTRGQWBKHSCJY-UHFFFAOYSA-N 452.058 4.273 0 1 JIAF CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339680 ZEWRHPXJTZDXDA-WIOPSUGQSA-N 454.425 4.497 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)OC(C)(C)C)O2 587396279 RJONOHJJVMIRCZ-LMKMVOKYSA-N 460.571 4.270 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(C[C@H]4CN(C(=O)OC(C)(C)C)C[C@@H](C1)N4Cc1ccccc1)[C@@H](C2)C3=O 587441745 GZVUZYPXLHNMNL-WHNHDLKRSA-N 490.600 4.465 0 1 JIAF COC(=O)c1ccccc1Sc1c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)nn1C 587450461 GVSTYOHOAHNQQF-OPAMFIHVSA-N 450.516 4.164 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(-c2ccccc2)nn2cc[nH]c(=O)c12 587588576 TXIGQPITKSEEEG-CPJSRVTESA-N 451.438 4.098 0 1 JIAF O=C1C[C@@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CN1Cc1ccccc1 587657456 XNPYMNWWRWZRQQ-GOSISDBHSA-N 459.452 4.031 0 1 JIAF COC(=O)c1cc(Br)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1C 587678685 LFXAYZXNSLLZCH-AYVTZFPOSA-N 460.141 4.099 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2CN(C(=O)OCc3ccccc3)CCO2)N1 587765048 BKYDSZOYFUJJBG-LDLFBNOTSA-N 477.374 4.375 0 1 JIAF Cc1ccc([C@]2(c3c(N)nc4n3CCC4)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587771213 BPUOVWCCNBEJTL-PSLXWICFSA-N 455.375 4.448 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc12 587832556 JXSZWZWLVVUNFK-VKTRGTBVSA-N 498.304 4.068 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)NCc3ccco3)cc2)N1 587839340 GLZYICXRPWEJIX-RCDICMHDSA-N 493.398 4.457 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(Br)cc2)N1 587846329 CVSCCTBEXLZOQJ-BBATYDOGSA-N 491.220 4.173 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cccnc4)cc32)c1C 653682829 FSUPNBLRZODJAF-JCMHNJIXSA-N 457.578 4.258 0 1 JIAF Cc1cc2c(cc1O)[C@@H](c1c(Sc3ccc(Cl)cc3)nc3ccccn3c1=O)N[C@H](C(=O)O)C2 963474108 URQHJKHDHZFRTC-AVRDEDQJSA-N 493.972 4.201 0 1 JIAF Cc1cc([C@@]2([C@H]3N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)CCN(C(=O)OC(C)(C)C)C2)ccc1F 963508688 LEYWCZGGBFUBQT-XAJLNHFYSA-N 484.568 4.367 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C[C@H](c2ccccc2)Cc2nc(O)c(C(=O)O)cc21 963634641 LBFHKXRBUMFGNO-IHIZEJFGSA-N 460.530 4.010 0 1 JIAF COc1ccc2c(c1OC)[C@]1(CCC[C@H]1C(C)=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772839 AQKHERDZLOQNEB-CCLHPLFOSA-N 460.530 4.037 0 1 JIAF COc1ccccc1Cc1cc(C)nn([C@@H](C)C(=O)Nc2ccc(Br)cc2)c1=O 1857565196 LGJPEUSWMLKDTO-HNNXBMFYSA-N 456.340 4.113 0 1 JIAF CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(C(C)C)cc4)CC3)c(F)c2)C(=O)O1 1857572788 ZYSDJZUQNCAMPG-QHCPKHFHSA-N 468.573 4.491 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCC(=O)N4)c2)cc1 1857582530 KIBJDNHEOUWIOA-UHFFFAOYSA-N 464.591 4.303 0 1 JIAF Cc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(S(N)(=O)=O)cc4)c2)CC(C)(C)C3)n1 1857770889 MOQLTEFWRJQFEZ-UHFFFAOYSA-N 474.590 4.289 0 1 JIAF Cc1cc2c(-c3ccco3)cnc(N[C@H]3CCN(C)C[C@@H]3C(=O)NC3CCCCC3)c2nc1O 1911586884 NDEORODKVUYMFQ-SFTDATJTSA-N 463.582 4.085 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CN4CCC(C(N)=O)CC4)C=C3C)o2)cc1 2356445982 VKOHWFDIQKLWSB-WPFOTENUSA-N 466.626 4.340 0 1 JIAF CNc1nc2cnc(Nc3cc(OC)c(OC)c(OC)c3)cc2n1-c1cc(OC)c(OC)c(OC)c1 82081919 QOCJKBMWDYQZEM-UHFFFAOYSA-N 495.536 4.257 0 3 JIAF Clc1ccc([C@H]2OC[C@@]3(CNCCN4CCOCC4)CS[C@H](c4ccc(Cl)cc4)N23)cc1 96018456 VEZXQHYIZLZMRS-SMIHKQSGSA-N 494.488 4.430 0 3 JIAF COc1ccc(CCN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)cc1OC 771223 ZOQXZSYBRDPDHW-OAQYLSRUSA-N 454.567 4.099 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCc2ccccc2N)cc1 771604 KMPXNDSFDNONQD-AHWVRZQESA-N 459.546 4.474 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H](C)CN(C)C 4055026 SXJMXTSMJLEUSD-NQZBTDCJSA-N 494.817 4.269 0 1 JIAF CC(C)(CCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21)C(=O)O 12358389 ZFPANAVPFNNBNO-QFIPXVFZSA-N 469.534 4.158 0 1 JIAF CCCCCNC(=O)Nc1c(OCCCn2nnc(-c3ccccc3)n2)cccc1N(C)C 13827574 KURZETMTYGSFCT-UHFFFAOYSA-N 451.575 4.187 0 1 JIAF CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OCC)c(OC)c2)C1=O 15956073 JWHNNBOXJCXQLJ-QFQXNSOFSA-N 461.562 4.060 0 1 JIAF biogenic CS(=O)(=O)Nc1cccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)c1 40866385 DWSOCBIUCWMILK-UHFFFAOYSA-N 491.504 4.154 0 1 JIAF CCN(c1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc2c(c1)c1c[n+](CC)ccc1n2CC 40875411 CEBIKPSRRIJTDM-UHFFFAOYSA-N 498.625 4.363 0 1 JIAF COc1cc(N2CCCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72176998 RAERRSSVTUGVTR-UHFFFAOYSA-N 491.983 4.256 0 1 JIAF CCOC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3n2)CC1 82126958 QQLZDBPNWBFCQU-UHFFFAOYSA-N 485.972 4.191 0 1 JIAF CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1 82201224 ORSFSOMSKZEBCO-GOSISDBHSA-N 495.624 4.002 0 1 JIAF O=C(NCc1ccc(CC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCc1ccccn1 95552478 HPSXNGYRKXICLD-JOCHJYFZSA-N 453.464 4.242 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 95699664 JJOVWKSYGTVCJK-XLNZFTOWSA-N 478.593 4.033 0 1 JIAF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95875679 YJFCQCPZICPJOQ-OYUWMTPXSA-N 480.605 4.106 0 1 JIAF Cc1noc(-c2ccccc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)n1 96173077 ORQIXYIDXFFJOU-UHFFFAOYSA-N 468.561 4.397 0 1 JIAF CCCOc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)c(N)cc2F)c1 96177708 MUNSUZKYSFNWCX-CHVDNLQBSA-N 496.558 4.174 0 1 JIAF O=C(CSc1nc2nncc-2c(O)n1-c1cccc2ccccc12)N1CCN(c2ccccc2)CC1 103976328 PQGNDQZROZMTFH-UHFFFAOYSA-N 496.596 4.067 0 1 JIAF O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccnc3cc(Cl)ccc23)C1 261167371 SEJHGXFEBVWOSF-UHFFFAOYSA-N 457.968 4.122 0 1 JIAF O=C1OCC2=C1[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)c1c(-c3ccccc3)n[nH]c1N2 299857807 DACLFXGJSLOHHE-NDEPHWFRSA-N 460.493 4.146 0 1 JIAF COC(=O)c1cccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 586926181 OAKMWBSEGJVBNB-UHFFFAOYSA-N 499.589 4.190 0 1 JIAF CCOC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586954798 PGUMMUSMGIUKDS-UHFFFAOYSA-N 463.559 4.461 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1 587114909 ZCLZNPQZGBDMAD-OAQYLSRUSA-N 482.528 4.012 0 1 JIAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587250315 RMUPDSWGAIHPIB-UHFFFAOYSA-N 490.463 4.254 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1cc(Br)c(=O)n(Cc4ccc(C)cc4)c1)[C@@H](C2)C3=O 587418608 UKGJTUMGSTXLTM-FDDCHVKYSA-N 466.331 4.465 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1ccc(C(=O)O)cc1)(c1cc(C(=O)O)ccc1C(=O)O)CC2=O 587489040 MGXYTOAKLWRQJB-HHHXNRCGSA-N 490.464 4.348 0 1 JIAF Cn1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc(Br)c1Br 587548162 SPCXCPHJJUVWIN-DOMZBBRYSA-N 480.112 4.354 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N(C)C)([C@@H]2CN(Cc3ccccc3)CCO2)N1 587770735 SXDYMDHMCXARFE-AZKXAKAISA-N 488.445 4.294 0 1 JIAF CCC[C@@H](C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F 653856232 KASOTWCGKVLVEN-GFCCVEGCSA-N 473.509 4.319 0 1 JIAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1OCc1cccnc1 962999250 UNLLBFFBHFTPAM-HTAPYJJXSA-N 460.864 4.289 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CC(=O)c1ccccc1O)c1ccco1 963150730 SBSIHMGEYNKEDL-VOIUYBSRSA-N 484.530 4.205 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(CC(F)F)CC2 1772574579 ZATIEATULNKCIF-UHFFFAOYSA-N 467.511 4.246 0 1 JIAF CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)Nc1cccc(C(F)(F)F)c1 1772577614 IKEVYJVHDBSFLB-GOSISDBHSA-N 462.428 4.456 0 1 JIAF CN1CCN(CCCNC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)CC1 1772593587 UDGMYVHEFWSASW-ACCUITESSA-N 495.631 4.239 0 1 JIAF COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(OCc2ccc(Cl)cc2)c(Cl)c1 1857558687 YYCJVCBYOBWYIO-UHFFFAOYSA-N 481.357 4.332 0 1 JIAF C=CC(=O)N1CCN2c3c(cnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1 1857619123 CXKJZZTXQSAOQP-GFCCVEGCSA-N 457.864 4.135 0 1 JIAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1 1857770899 PCDFANSJRMWJQN-NRFANRHFSA-N 476.916 4.481 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)[C@@H]2O 2356561635 CXVKTGXJWYRTOT-FIIFJISMSA-N 472.578 4.092 0 1 JIAF CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@@H](C(C)C)[C@H]1C=C2CO 2356575373 KRKBJGWABZAQHV-QJSCDEBDSA-N 482.621 4.210 0 1 JIAF CC=C(C(C)C)[C@@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356578771 DXUFRIYNOOTWEO-WRAXJOQXSA-N 476.698 4.116 0 1 JIAF COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1c1cccc(C(F)(F)F)c1 36379160 MCMSJYVEJOCLNV-QFIPXVFZSA-N 475.511 4.427 0 3 JIAF COc1cc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4ccc(F)cc4)no3)C2)cc(OC)c1C 61897367 DJBXSSLHSNDGAH-SFHVURJKSA-N 481.524 4.089 0 3 JIAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc2oc(=O)c(C)c(C)c2cc1Cl 2091561 OODUUBFVFQEULL-OAQYLSRUSA-N 494.931 4.050 0 1 JIAF biogenic O=C(O)CS[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 3786604 HYBZRSVSWNULCR-IBGZPJMESA-N 471.044 4.393 0 1 JIAF C[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)N[C@H](C)CCCCNC(=O)OC(C)(C)C 6018451 WNFRXUVKTJASSL-QZTJIDSGSA-N 458.644 4.453 0 1 JIAF CNC(=O)[C@H](C)/C=C(\c1cccnc1)[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1 8021762 SPFAYFUXHPGSJJ-YXKIXABZSA-N 487.556 4.301 0 1 JIAF COc1ccc(-n2cc(C(=O)N(CCN(C)C)Cc3ccccc3)c3ccccc3c2=O)cc1 8588644 GTIWPBGZYZWSPJ-UHFFFAOYSA-N 455.558 4.203 0 1 JIAF CC1CCN(C/C=C/c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)CC1 28522990 FSQUYIAMRHDXDD-HONITSIMSA-N 497.627 4.008 0 1 JIAF O=C1[C@H]2[C@H]3CCC[C@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 28770709 SBJVGEUWCALWNH-PVTAMDAMSA-N 477.571 4.419 0 1 JIAF CCOCC[C@]1(Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)C(=O)NC(=O)N=C1O 28975590 UTJVVBHKHKDVLB-UHFFFAOYSA-N 452.385 4.248 0 1 JIAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc4ccccc4[nH]3)ccc(F)c12 32086698 AUWCFIZGHAFESH-UHFFFAOYSA-N 495.514 4.018 0 1 JIAF Cc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1 38453646 HCQUAEYYTNDJIM-UHFFFAOYSA-N 467.927 4.133 0 1 JIAF O=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2)N1CCSCC1 45371156 NRPGXEOFUVZILV-BOSLPAGOSA-N 486.637 4.304 0 1 JIAF COc1ccccc1N1CCN(CCNC(=O)c2cc(Br)c3ccccc3c2OC)CC1 53045154 SQMUNKWOFRBGIX-UHFFFAOYSA-N 498.421 4.172 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95688810 YNBGRPLIUXSJPN-WZOHSFFVSA-N 467.610 4.041 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1 95733956 SHPIGGYHGMASQB-HOOSLVGPSA-N 496.583 4.172 0 1 JIAF O=S(=O)(c1cccs1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95873173 WYDYTCUPJRILFB-LSQMVHIFSA-N 472.676 4.319 0 1 JIAF CCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@H]2C5 101149928 LQSPBMZMOPAOOK-WNQFUHBBSA-N 457.574 4.107 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc(N)c1 114099961 JUTHYLUQHVXSQU-GOSISDBHSA-N 460.018 4.494 0 1 JIAF COc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3nnc(C)c-3c2N)c1 138955520 CWVJDMDWOSGPRJ-UHFFFAOYSA-N 468.970 4.359 0 1 JIAF C[C@@H]1C[C@@](F)(c2ncc(C[C@H](O)CO)cc2F)CCN1C(=O)Nc1nc2cc(Cl)ccc2s1 169710886 CHZGCJFYNBYLLL-XTCJLCLGSA-N 496.967 4.261 0 1 JIAF O=C(N[C@H]1C[C@@H](c2ccccc2)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21 205788112 AWNPJVVXALCZPP-MYYSVJNKSA-N 487.563 4.061 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(F)cc(Cl)c3)cc2[nH]1 231511460 CKZSEIKKUZXVRV-HSZRJFAPSA-N 466.856 4.388 0 1 JIAF C[C@H](N[P@](=O)(Oc1cccc2ccccc12)O[C@H]1C[C@H](O)[C@@H](CO)C1)C(=O)OC1CCCCC1 299855304 DKKYUOFNPCKNII-JBCWDBCSSA-N 491.521 4.329 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 299887604 ZDPDPSCJSJGIMK-LBOSGCRMSA-N 487.549 4.119 0 1 JIAF Cc1cc(C)c2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2c1 586943055 NHLNMSPVYVLWLK-UHFFFAOYSA-N 487.217 4.226 0 1 JIAF COc1cc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1F 586943735 IGQYNTJHLYNIPZ-IBGZPJMESA-N 499.612 4.078 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cccc(I)c3[nH]2)cc1 587043472 REMYLZWTDQCSEX-INIZCTEOSA-N 479.343 4.454 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cnc6ncnn6c5C(F)F)[nH]c4c3)o2)cc1 587128465 NKQHGGACEWZKAS-UHFFFAOYSA-N 460.404 4.331 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 587443871 MLHJEOOGJQKJDR-QGNKEACISA-N 485.577 4.170 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1cn(CC(N)=O)c3ccc(Br)cc13)CC2=O 587460195 RYLBBWMNAMGGAC-FQEVSTJZSA-N 457.324 4.254 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)(c1conc1C(=O)OCC)CC2=O 587487869 XZESTTPMBJMONJ-VWLOTQADSA-N 451.475 4.427 0 1 JIAF COc1cc(C(=O)c2c(C(F)(F)F)[nH]c3ccc(S(C)(=O)=O)cc23)ccc1OC(F)F 587648575 BPPAATSBMVNUJE-UHFFFAOYSA-N 463.380 4.431 0 1 JIAF COC(=O)c1ccc2nc(-c3c(O)cc(C)cc3Oc3c(OC)cc(O)cc3C(=O)OC)[nH]c2c1 587787642 NDEXSZPOFNHBRC-UHFFFAOYSA-N 478.457 4.324 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3c(c2)OCCCO3)N1 587832312 BJKSIDKRYBIHIL-WHEQGISXSA-N 464.331 4.392 0 1 JIAF CCOC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12c1ccsc1CCN2Cc1cccn1C 962398447 NMMOPZJYICBCQQ-SANMLTNESA-N 476.602 4.005 0 1 JIAF C[C@]1(c2ccc(F)c(I)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760088 CXBQWNNQHIWAKQ-NVXWUHKLSA-N 463.212 4.340 0 1 JIAF COc1cccc([C@@]2(c3ccc(C)nc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1OC 962966846 ATQYSFAPNXWLQI-MHECFPHRSA-N 474.891 4.230 0 1 JIAF CCOC(=O)C1CCN(c2ncc([C@H]3c4cccc(Br)c4CCN3C)s2)CC1 963280145 NCECVAPMZIVVBH-LJQANCHMSA-N 464.429 4.262 0 1 JIAF Cc1ccccc1-n1c([C@H](CC(C)C)NS(=O)(=O)c2ccc(N)cc2)nc2ccccc2c1=O 1772642206 ZXBCTDCUFRUCQL-QHCPKHFHSA-N 476.602 4.342 0 1 JIAF COC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2[C@@H]1CC(=O)c1ccc(Cl)cc1 1857771653 GAIJIIJTVYDRCS-ZDUSSCGKSA-N 466.715 4.203 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](C2=C[C](N)NC=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356836581 UDNMSDUZEIZDLJ-LNYUQPRGSA-N 461.538 4.026 0 1 JIAF COc1ccc([C@@H]2[C@H](C(=O)N3CCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 4110937 QAICVUGPWYZAJL-PXDATVDWSA-N 482.577 4.218 0 3 JIAF CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2488271 PKCUPLKTDHVQOS-QFIPXVFZSA-N 487.641 4.243 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153401 NQDJUDYZZJIYTG-MHXAIHSWSA-N 460.933 4.389 0 1 JIAF CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)NCc3ccccc3F)cc2)C1=O 8609927 QAGVBBWECQZHGB-UHFFFAOYSA-N 492.572 4.476 0 1 JIAF O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1 13153020 HLCQIQBDLSTGGY-ZVLVQXPOSA-N 487.314 4.180 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc4ccccc4c3)=NO2)cc1 13489919 RSGJKLIEVMYCJC-XMMPIXPASA-N 471.538 4.286 0 1 JIAF Cc1sc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)nc1-c1ccc(Br)cc1 18699519 GKCCDLVFNIBCHF-UHFFFAOYSA-N 469.364 4.309 0 1 JIAF CN1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 20575574 KBJWPPXLFYGOTN-UHFFFAOYSA-N 488.032 4.028 0 1 JIAF CC(=O)N1CC[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1 29041036 GTBDPLQUZHAUNN-YGPDHOBYSA-N 497.083 4.357 0 1 JIAF COC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(Cl)cc(Cl)c3)cc2[nH]1 35999050 AMMSHLPKSWMPMO-QHCPKHFHSA-N 483.311 4.324 0 1 JIAF O=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 40414203 AVYZKZHEJDTTDY-UHFFFAOYSA-N 459.546 4.324 0 1 JIAF CCN(CCCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 59050241 DNVTUOZKJXLMMC-HXUWFJFHSA-N 465.638 4.231 0 1 JIAF Cc1ncsc1CCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@H](c1ccccc1)CN2 82209297 BQQGCWRUMCVFPJ-FQEVSTJZSA-N 465.623 4.025 0 1 JIAF COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82216604 QPCGQLDZHZKFQO-QZTJIDSGSA-N 470.614 4.380 0 1 JIAF O=C1N(Cc2cccc(-c3ncccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173098 CWVRYJFYEUMVAB-UHFFFAOYSA-N 464.573 4.496 0 1 JIAF C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O 96178509 MOAASIOGRPVFTI-QYBDOPJKSA-N 450.510 4.373 0 1 JIAF N#Cc1nc(C(=O)NC[C@@H](C(=O)O)c2ccc(F)cc2)c(O)c2ccc(Oc3ccccc3)cc12 146755118 KHSRHHLDXAQVLN-OAQYLSRUSA-N 471.444 4.342 0 1 JIAF O=C(c1ccccc1)[C@H]1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1 169340990 NOXUUIHDXAAHII-DLBZAZTESA-N 455.561 4.182 0 1 JIAF CCC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 169709725 FDUIOJYDWHKRIT-LPHOPBHVSA-N 462.516 4.311 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccccc12 195338849 JCRKWESNMGTARN-FQNJNTOFSA-N 454.526 4.006 0 1 JIAF CO[C@H]1[C@H](C)[C@H](CC(=O)O)O[C@](O)([C@@H](C)C[C@H](C)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)C=C(C)C)C1(C)C 198949408 ABLGLEMPOXGHOL-ZRAAXUGRSA-N 470.647 4.009 0 1 JIAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccco3)C[C@]21C 211226654 FTXNUTTVBDXBEH-ZTIGQDPPSA-N 498.528 4.260 0 1 JIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OC(F)(F)F)cc1F 221907331 SWAWFUARYJDPBB-IGJMFERPSA-N 464.803 4.047 0 1 JIAF COCc1cc(Cl)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1 223532394 INBJWWLIZYJULR-LIRRHRJNSA-N 492.832 4.293 0 1 JIAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@H]3[C@](O)(C(C)(C)O)C[C@@H](O)[C@]3(C)CC[C@]21C 255197333 AWJCJQZBTQTOOQ-IROFHIHDSA-N 492.741 4.276 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 299878360 IXCSVZSRFLCWBA-CQOQZXRMSA-N 453.970 4.292 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(O)c(OC)c1 299887374 YSYWNUWVTFQUCU-KHEJCDJISA-N 469.534 4.340 0 1 JIAF CC1(C)OC(=O)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586905967 GXNNPNSIJFLGPN-CQSZACIVSA-N 453.442 4.192 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cccc(Cl)c3[nH]2)cc1 586952592 JBGLOAKDOFFAHU-KRWDZBQOSA-N 464.975 4.069 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(OC)c(OC)cc4[nH]2)cn3C2CC2)CC1 587172687 KCDLLMTVLKYNHS-UHFFFAOYSA-N 491.567 4.178 0 1 JIAF Oc1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 587178669 IJQFHQKTXZJPAU-UHFFFAOYSA-N 462.028 4.145 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2ccccc2nc1N1CCOCC1 587594692 NPJBSUFQKBLVQQ-ZEQKJWHPSA-N 454.482 4.480 0 1 JIAF C[C@]1(c2ccc(OCC(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595981 QOLAYSISXJPZPQ-RPLLCQBOSA-N 459.498 4.270 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)ccc2OCC(=O)O)N1 587682079 TVVSGWKQBMGTBA-DYBLOJMWSA-N 473.136 4.438 0 1 JIAF O=C(c1ccc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587949233 CFSLPNOYRZQSST-ACCUITESSA-N 468.557 4.276 0 1 JIAF O=C(O)COC1CCN(CCN(C(=O)c2cccc(Cl)c2)c2ccc(Cl)cc2)CC1 653850086 LSNKCRHVCFOGEJ-UHFFFAOYSA-N 451.350 4.206 0 1 JIAF COc1ccc(F)c([C@@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c1 963141192 NIQQRNWHDOHSQP-AREMUKBSSA-N 450.510 4.396 0 1 JIAF COc1ccc(Cl)c2c1CCN[C@@H]2c1cc(C)c(OCC(=O)NCC(F)(F)F)c(C)c1 963270398 OXNLWPLDSZLSLG-HXUWFJFHSA-N 456.892 4.258 0 1 JIAF Cc1ccccc1-n1c([C@@H](CC(C)C)NS(=O)(=O)c2ccc(N)cc2)nc2ccccc2c1=O 1772642205 ZXBCTDCUFRUCQL-HSZRJFAPSA-N 476.602 4.342 0 1 JIAF CN1CCCN(c2ncc(-c3ccc(C(=O)Nc4cccc(Cl)c4F)c(O)c3)cn2)CC1 1857607576 MNDZHOCUXROFDM-UHFFFAOYSA-N 455.921 4.036 0 1 JIAF COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)c2cn(Cc3ccc(OC)c(OC)c3)nn2)cc1 1857772663 HPNCRJJSTODGJI-UHFFFAOYSA-N 495.539 4.436 0 1 JIAF CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H](O)C[C@@H]2[C@H](C)CCCC(C)C 2356543020 JHOOMRTVCYMNBF-SUUSUUTDSA-N 494.713 4.068 0 1 JIAF COc1ccc2c3c(n(C(=O)OC(C)(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C3 2356577853 UVFKCBGMNYWBCA-BAGYTPMASA-N 479.577 4.198 0 1 JIAF CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356759997 QIMHTVXSUUEWGV-NXCFDTQHSA-N 483.678 4.404 0 1 JIAF COC(=O)CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 2356809284 APIDJSKOQBTKGH-OKNUAPPOSA-N 474.638 4.159 0 1 JIAF CCCN(CCC)CCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 15961511 KCSOAGQWVXHKBQ-UHFFFAOYSA-N 456.704 4.094 0 3 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 4044783 LKHDZKLLZYZIGR-NLFWHDTNSA-N 496.611 4.248 0 1 JIAF CC(C)[C@H](C(=O)N[C@@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958385 BUALWVOPQJRNSZ-WFMHVWNISA-N 458.562 4.105 0 1 JIAF biogenic CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1cn(C)c2ccccc12 20154124 BJPLKBJFLQCIMF-VMPREFPWSA-N 492.623 4.433 0 1 JIAF C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(OC(=O)C1CC1)C(=O)CCl 26495350 YCWDCICZLKVZPD-KDTFFBGWSA-N 478.988 4.103 0 1 JIAF O=C(O)C[C@H](c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c(n3)NCCO4)ccc21 28476658 AWEQCKFELAAHJT-JOCHJYFZSA-N 487.512 4.255 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccccc3)c2)s1 45303026 KKAMBHIQYSCJSW-UHFFFAOYSA-N 455.649 4.079 0 1 JIAF O=C(CCCCCCO[N+](=O)[O-])OCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 49110740 JNCACZFBPZGMEY-UHFFFAOYSA-N 457.435 4.204 0 1 JIAF CC1(C)CCC[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)O1 49793644 PWKMEFRXFRTSMH-OBZZWKFFSA-N 462.671 4.412 0 1 JIAF CS(=O)(=O)c1ccc([C@H](CC2CCOCC2)C(=O)Nc2nc3cc(F)ccc3s2)cc1 49808063 CRWYUEYVGMOMFQ-SFHVURJKSA-N 462.568 4.378 0 1 JIAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCC3CCN(C)CC3)cc2c1=O 58592497 KICFRHMVTUUFGP-UHFFFAOYSA-N 485.028 4.057 0 1 JIAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 73160987 HETBGSGIVPOJGR-AREMUKBSSA-N 476.592 4.199 0 1 JIAF Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OC[C@H]3CCCN3C)co2)cc1 82071745 QYXUNKAVHBIHDL-VWNXMTODSA-N 493.629 4.319 0 1 JIAF CCNc1nc(N2CCC(CNC(=O)CCc3ccc(F)cc3)CC2)nc2cc(OC)c(OC)cc12 82119389 GTTDJXAUVQTZNF-UHFFFAOYSA-N 495.599 4.183 0 1 JIAF O=C(NCCc1ccccc1F)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197784 GPOTZOLTSHZSRZ-LADGPHEKSA-N 464.537 4.010 0 1 JIAF COc1cc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc(OC)c1OC 84758034 HRNBEQMXRSPNKX-UHFFFAOYSA-N 463.582 4.191 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2)[C@H](CO)N3)cc1 95878211 NGPZPOCZBXTZNZ-ZSQFBXSQSA-N 455.558 4.045 0 1 JIAF C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95899542 SOHVPPIHHSDNMV-KCFOJUKOSA-N 493.604 4.013 0 1 JIAF CCOC(=O)c1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1 96258061 PBKYSFABNCXCRL-UHFFFAOYSA-N 458.952 4.406 0 1 JIAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1OC 102786733 OXKGAIMCEBOHED-QFIPXVFZSA-N 487.556 4.452 0 1 JIAF O=C(c1ccc(Br)cc1)N1CCC[C@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1 103296191 CBFGWFYVGCQHDI-SFHVURJKSA-N 490.829 4.304 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5cnc(C(F)(F)F)nc5)cc4=O)cc31)[C@H]1CC[C@H](C2)N1 113223871 FACHEWMYNMVKGA-CRAIPNDOSA-N 451.452 4.154 0 1 JIAF CC#CC(=O)N[C@H]1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 113843780 PTPSYWCHGKIOKO-BGYRXZFFSA-N 466.545 4.491 0 1 JIAF COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(Cl)c3)c2cc1OC 142394486 OVMSZRUWEZLQRM-UHFFFAOYSA-N 477.952 4.245 0 1 JIAF CC(C)Oc1ccc(Nc2nc(=O)n(Cc3ccccn3)c(=O)n2Cc2ccc(Cl)cc2)cc1F 145544844 XXENJCJYUMNOPR-UHFFFAOYSA-N 495.942 4.220 0 1 JIAF CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 148040873 GJAVJBJMXHEHCG-SQJMNOBHSA-N 487.934 4.282 0 1 JIAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695039 BSMAFXDAUPICOA-PKTZIBPZSA-N 476.529 4.255 0 1 JIAF O=S(=O)(Nc1ccncn1)c1ccc2c(OCCCc3ccc(Cl)cc3)nccc2c1 206089960 PEGYMNFWUJHVGC-UHFFFAOYSA-N 454.939 4.491 0 1 JIAF CO[C@H]1O[C@H](OC)[C@@]2(C)CC(C)(C)[C@@]34Oc5c(c(=O)oc6cccc(O)c56)[C@@H]3C[C@@H](C)C1=C24 211229098 ZVJWMJZJFIRDRA-KKGRBAKASA-N 454.519 4.461 0 1 JIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1CCO 220311339 IXDCXFJUPLJBMC-UHFFFAOYSA-N 485.509 4.028 0 1 JIAF CCOc1c(Cl)nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc1N1CCOCC1 221188627 SLFPKUBLCYNZSM-UHFFFAOYSA-N 454.918 4.071 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2)CC1 221268018 YQTFRTCVNRFSPI-UHFFFAOYSA-N 487.581 4.159 0 1 JIAF CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 255277727 WQDDVZXELDXWCR-JXKDDPFGSA-N 462.671 4.497 0 1 JIAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 299877307 HAFNSQYPNBULPS-UIFDUCBYSA-N 494.632 4.040 0 1 JIAF N=c1[nH][nH]c(=NCc2c(Cl)cccc2Oc2ccc(Br)cc2C(F)(F)F)[nH]1 473113993 KZWSNFDQPCRWIF-UHFFFAOYSA-N 462.657 4.478 0 1 JIAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(I)cc2[nH]1 586973130 OBIXPPQGTRPZAV-KRWDZBQOSA-N 451.333 4.278 0 1 JIAF Cc1cc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2cc1Br 587121151 VFBCUCAIFIGTIM-UHFFFAOYSA-N 454.250 4.058 0 1 JIAF CC(C)COc1cc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2cc1Br 587201986 FCTHMUNHSCSVGJ-SFHVURJKSA-N 490.354 4.282 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Br)cnc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587238843 GRZRTVXFKJTFDN-HKMRUAMVSA-N 451.365 4.275 0 1 JIAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342402 DWDLLNJZGUXNRE-NFFMSRCVSA-N 468.525 4.325 0 1 JIAF Cc1nc(NCCCC(=O)O)sc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375285 MECHAKWJKNLAEE-YKSBVNFPSA-N 470.522 4.847 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(c4cc(C(C)C)ccc4Oc4nc(N)c(C(=O)O)cc41)[C@@H](C2)C3=O 587434285 SGWXHYJHCNZSFX-QLXKLKPCSA-N 458.470 4.291 0 1 JIAF COCOc1cccc(C2(c3cccc(OCOC)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587441706 GZWDJQBZDXTUDU-HSZRJFAPSA-N 462.498 4.352 0 1 JIAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530017 CJGZQXMOWKRZQD-AUSIDOKSSA-N 483.634 4.127 0 1 JIAF COCCC[C@@]1([C@@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577724 LKMOQFQQRPWQNI-BXEPQMNJSA-N 457.523 4.432 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1)OCC(C)(C)CO3 587608681 LJVOCPXEFSAQGC-SGZLCSGFSA-N 494.540 4.081 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587849304 SIAKWRAPPLBFNN-NIVTXAMTSA-N 460.752 4.213 0 1 JIAF Oc1cc(-c2cccc(Br)c2)c(O)n1-c1nn(-c2ncccn2)cc1Br 587941315 UFKFAJVHMLKKCG-UHFFFAOYSA-N 477.116 4.056 0 1 JIAF COc1ccccc1-c1csc2nc(N3[C@H]4CC[C@H]3CC(O)C4)nc(N3[C@H]4CC[C@H]3COC4)c12 653755637 FHDODXCOAGILSM-XSLAGTTESA-N 478.618 4.227 0 1 JIAF CCC[C@H](C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F 653856233 KASOTWCGKVLVEN-LBPRGKRZSA-N 473.509 4.319 0 1 JIAF CCOc1ccc(C(=O)C[C@]2(C(=O)OC)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962716740 VVSQUNKFKVZMNT-IQGLISFBSA-N 457.567 4.229 0 1 JIAF Cn1cc(C(=O)Oc2ccc([C@]3(C)N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)cn1 963192999 QBDGCKATAPXNLL-KNQAVFIVSA-N 493.869 4.174 0 1 JIAF COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 1186573456 MQRMBCNBCPQXQF-UHFFFAOYSA-N 472.485 4.292 0 1 JIAF C=CC(=O)Nc1ccc2c(c1)CC(=O)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1-2 1772571322 OHIWAANGZLYLDX-UHFFFAOYSA-N 479.496 4.050 0 1 JIAF COc1ccc2cc3[n+](cc2c1OCCCCCCO[N+](=O)[O-])CCc1cc2c(cc1-3)OCO2 1772579254 HYQJGGLVFKLJKZ-UHFFFAOYSA-N 467.498 4.235 0 1 JIAF COc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](CN)C2)cn1 1772622036 KKBNQDFLOWMOIR-HNNXBMFYSA-N 487.482 4.088 0 1 JIAF Cc1nn(C)cc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1 1857543763 VYZQBCBXXUMGTR-SFHVURJKSA-N 488.514 4.299 0 1 JIAF CN(C)C(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4C[C@@H](c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1 1857589836 AJHSATJHQYIITK-PHZGNYQRSA-N 486.498 4.107 0 1 JIAF CC(C)n1c([S@@](=O)c2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 1857758464 BNWDHAVWVDQVSV-UMSFTDKQSA-N 475.622 4.069 0 1 JIAF C[C@@]1(CO)[C@H]2Cc3sc(=Nc4ccccc4)[nH]c3[C@H](CC(=O)NC3CCCC3)[C@@]2(C)CC[C@H]1O 2356304771 ANUYQIYZBGJTRB-XSZVYHFMSA-N 483.678 4.173 0 1 JIAF CO[C@@H]1C[C@H](O[C@@H]2CC[C@@]3(C)[C@H]4C[C@@H]5CO[C@@]6(C)O[C@@]7(CC[C@H]6[C@@H]57)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@H]1N 2356540419 WWFKELYBJISZRC-KOFGBIGSSA-N 475.670 4.243 0 1 JIAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1-c1nnn[nH]1 13732404 VAEBNAZFCFYVNW-UHFFFAOYSA-N 478.560 4.042 0 1 JIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1OP(=O)(O)O 13832860 WNATVHYRFUDNAE-UHFFFAOYSA-N 480.465 4.207 0 1 JIAF Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(=O)cc3)ccc21 14955817 IBAVHLSMEQFZPY-UHFFFAOYSA-N 456.933 4.314 0 1 JIAF CCC[C@@H](C[C@H](C)NC(=O)[C@H](C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)C[C@@H](C)N)C(C)C)C(=O)O 28711764 VXQOLTNSVAYNBJ-GCZFGYHLSA-N 489.701 4.145 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 38802179 SFPJVJIEXHMQRQ-DHIUTWEWSA-N 465.509 4.133 0 1 JIAF CC[C@@H](COC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 42989931 VRBXCGKRKUYYIA-INIZCTEOSA-N 476.576 4.395 0 1 JIAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(/C=C/c5ccccc5)cc43)cc2)CC1 45498382 RNISWZFWAGIIIB-IUWPMNEZSA-N 464.569 4.332 0 1 JIAF O=C1c2[nH]ncc2[C@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1c1cc(F)cc(F)c1 49036778 LFHYCKJJQVXMBN-RBUKOAKNSA-N 498.433 4.181 0 1 JIAF CCOP(=O)(CCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCC 66263918 GQKWQUQBKKKLMN-UHFFFAOYSA-N 477.542 4.132 0 1 JIAF COc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C)cc3)[C@@H]2S(=O)(=O)CC2=NCCO2)cc1 72118390 IUXQMHKWXSTENC-KAYWLYCHSA-N 489.597 4.181 0 1 JIAF COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82125258 AAWQDEASIPWSFU-FQEVSTJZSA-N 477.609 4.181 0 1 JIAF COc1cc2nc(N3CCC(CCO)CC3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82127348 NZPLBQAULFZTQX-SFHVURJKSA-N 450.583 4.461 0 1 JIAF COc1cc2nc(N3CCCN(C)CC3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82128801 XJLILELOKUOMHK-UHFFFAOYSA-N 455.990 4.097 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(-c3ccccc3)cc2)CC1 82154082 YNVNNBYQRQRDBA-UHFFFAOYSA-N 469.589 4.469 0 1 JIAF CCCCNC(=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 82182502 GHAPJPWKRVKWHO-VWLOTQADSA-N 481.612 4.393 0 1 JIAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)COc1ccc(Cl)cc1)C3 82196153 ASPQCKYAGMEGCR-UHFFFAOYSA-N 496.917 4.103 0 1 JIAF COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC 84586636 BAQAWVMHTOQJCI-FQEVSTJZSA-N 491.592 4.087 0 1 JIAF in-vitro CN(C)c1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1 84653452 OIGRWJIXMKNNGJ-UHFFFAOYSA-N 459.015 4.398 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(Cc2cc(-c3ccccc3)on2)CC1 95867695 HCLVZZGDPKTERY-HSZRJFAPSA-N 472.589 4.012 0 1 JIAF COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccnc(C)n5)C4)C[C@@H]3C(=O)O)c2c1 96910189 LYQDBSVJGVUNDE-YAYUTSSISA-N 490.604 4.124 0 1 JIAF COc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(CC(=O)O)C4=O)ccc32)c(C(F)(F)F)c1 116866660 AFFNCJBFTUEWET-WSVATBPTSA-N 491.447 4.233 0 1 JIAF Cc1cc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@@H](C4)[C@]3(O)C2 136115328 PGZYSMSBROYGAI-DNEFNOKRSA-N 466.581 4.462 0 1 JIAF C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1 141434584 BAJQSTXNGISSEP-LBPRGKRZSA-N 460.868 4.479 0 1 JIAF CC[C@H]1CCCCN1C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3cccc(C)c3)cc2c1=O 142184775 VCQTVIUAOXVZDP-SFHVURJKSA-N 467.591 4.066 0 1 JIAF O=C(O)Cc1ccc(NC(=O)c2ccc3ccn(S(=O)(=O)c4cccc(Cl)c4)c3c2)cc1 148275144 XSEKCDWDKMRBBZ-UHFFFAOYSA-N 468.918 4.411 0 1 JIAF CCN(CC)CC(=O)N[C@@H]1CC2(N3CCN(C)CC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 169298836 YSVMKJGAOBJJRH-KVSLOUQESA-N 488.720 4.181 0 1 JIAF CN1CCN(CCC(=O)O[C@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 169356599 HGMILZORXNSQKF-NOCAMVGQSA-N 475.677 4.217 0 1 JIAF CC(C)(Cn1c(=O)nc(Nc2ccc(Cl)c(Cl)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O 200514605 VMTZHIZQTJWQIE-UHFFFAOYSA-N 497.766 4.268 0 1 JIAF C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)O[C@H]1C[C@H](O)[C@@H](CO)C1)C(=O)OC1CCCCC1 299855311 DKKYUOFNPCKNII-WJXRAGOISA-N 491.521 4.329 0 1 JIAF C[C@H]1CCO[C@H](c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)C1 586916837 GTKCFRPMNRUOGO-DFBJGRDBSA-N 461.610 4.093 0 1 JIAF CCS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 586963994 UJBCCLYTJDRAEY-UHFFFAOYSA-N 490.010 4.141 0 1 JIAF CCOC(=O)Cc1ccc2nc(COCC(=O)Nc3ccc4sc(C(=O)OCC)cc4c3)[nH]c2c1 587032778 AKGIOUXRQUXFBY-UHFFFAOYSA-N 495.557 4.215 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2c1 587167210 IFMDAKNIOYUFDR-FQEVSTJZSA-N 459.547 4.102 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c1)[C@@H](C2)C3=O 587448925 NFPUFEDNVNYSSW-DFBJGRDBSA-N 466.511 4.269 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1c(N)sc4c1CN(C(C)=O)C4)[C@@H](C2)C3=O 587449557 BMHGWQPGENDRSS-SIBVEZHUSA-N 460.555 4.201 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](C(=O)OC)Oc2ccc(Br)cc21 587460542 TURCSXGVUBFTKD-UGKGYDQZSA-N 461.308 4.292 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@]12CC(=O)c1ccc4c(c1O2)CCCC4)OCC(C)(C)CO3 587535644 MQTHIYKAIIDOBJ-IYDABDQYSA-N 454.563 4.258 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2C 587539924 GJVCABVBSPLSIP-MBSDFSHPSA-N 466.287 4.297 0 1 JIAF O=C1c2cc(O)ccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(O)ccc21 587612378 UPAFTQDGIMQADU-HOFKKMOUSA-N 452.418 4.253 0 1 JIAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)(F)Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587706114 OWBTXBDRBVFOQH-HUTHGQBESA-N 464.713 4.199 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCCCO)([C@H](C)NC(=O)OC(C)(C)C)N1 587750973 VSRBHIMGLSEPDF-DGCWBMGLSA-N 459.400 4.394 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2CN(C(=O)OCc3ccccc3)CCO2)N1 587765782 DJYNRNYLNOTPAT-BIFSNJIPSA-N 477.374 4.375 0 1 JIAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587790248 FALVTRHXIVOZJF-LFVRLGFBSA-N 478.358 4.287 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cnn(-c3ccccc3)c2C)NC2(CC2)Cc2ccc(Br)cc21 961749136 LUEXPBBRWIZHAG-RUZDIDTESA-N 494.389 4.263 0 1 JIAF COC(=O)C1=C(C)N(O)c2ccc(Cl)cc2[C@@]12c1cc(OC)c(OC)cc1C[C@H](C)N2C 962640683 RQVSSIQZIMXKOL-RZFZLAGVSA-N 458.942 4.133 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC[C@@]3(C2)c2ccccc2C[C@@H]2CN(c4ccccc4)CCN23)cc1 962649565 XOUJLIQVEFZNDV-LEAFIULHSA-N 473.642 4.032 0 1 JIAF O=C(NCCCn1ccnc1)c1cc([C@@]2(C3CC3)c3cccc(F)c3CCN2[C@H]2CCSC2)c[nH]1 962696910 AJJOZYRHNFRAAO-IDISGSTGSA-N 493.652 4.188 0 1 JIAF C[C@H](NC(=O)C1CC1)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@H](O)C2)cc1 1772584974 LEVAWBGDUZEKER-VZDNWZCBSA-N 456.533 4.357 0 1 JIAF CCN1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C[C@H]1C(F)(F)F 1772592899 ZQWKDXJJJNQPEE-QFIPXVFZSA-N 460.475 4.208 0 1 JIAF CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc4c(cc3s1)OCO4)CCNC2 1857620299 WUVNMFAMTSLGCN-GFCCVEGCSA-N 458.609 4.116 0 1 JIAF COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCN2CCN(C)CC2)cc1OC 1857648215 ACGQKURNIJUUPT-UHFFFAOYSA-N 466.578 4.274 0 1 JIAF COc1cc2nc(N3CCCCC3)[nH]c(=NC3CCN(Cc4cccc(C)c4)CC3)c2cc1OC 1857648836 FWCRDXDHZRPFBQ-UHFFFAOYSA-N 475.637 4.444 0 1 JIAF CN(C)C1=N[C@H](c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)NC(=N)N1 1857757947 NPOVFDPHDICULN-HXUWFJFHSA-N 452.356 4.225 0 1 JIAF CCS(=O)(=O)Nc1cccc2c1nc(-c1cn(C)c3c(O)nccc13)n2Cc1ccc(F)cc1 1911581348 RSHYCSPYNOUTHD-UHFFFAOYSA-N 479.537 4.245 0 1 JIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@@H](NC(C)=O)C(=O)O)[C@H](O)CCCC(=O)O 2356341970 BGGYAYMMFYBWEX-ZLNRFVROSA-N 481.655 4.489 0 1 JIAF C[C@@H]1C2=C3C=C[C@H]4[C@](C)(CC[C@H]5[C@@](C)(CO)C(=O)CC[C@]54C)[C@]3(C)C[C@H](O)[C@@]2(CO)CC[C@@H]1CO 2356521314 RTTKAJBMTZQUIO-FCRLQBMWSA-N 486.693 4.041 0 1 JIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@H]2[C@@H]1O 2356532063 FLELEIOOVUJAPQ-FSVXKPBCSA-N 484.666 4.348 0 1 JIAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@H]2OC)cc1 2356596253 CVWJKBJRSZXDIW-MVNQZMKCSA-N 467.562 4.212 0 1 JIAF COC(=O)N1C[C@H](C)C[C@@H]2O[C@]3(CC[C@@H]4C(=C3C)[C@H](O)[C@@H]3[C@@H]4CC=C4C[C@H](O)CC[C@@]43C)[C@@H](C)[C@H]21 2356633385 WPMPQHGQKMKABD-BIMFKTLMSA-N 485.665 4.452 0 1 JIAF COc1cc([C@H]2COc3ccc4c(c3[C@@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OC)c1O 2356688386 YKRCXMNCZKEBSM-KBMIEXCESA-N 450.487 4.099 0 1 JIAF CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356748940 ZRZMJLCBJYFXJX-UCQAOWIRSA-N 472.578 4.440 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)c1 770298 AJXZWFANOOHUAE-AHWVRZQESA-N 458.562 4.142 0 1 JIAF COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 2492003 DRTJGDDFMBPSLW-DEOSSOPVSA-N 480.605 4.249 0 1 JIAF COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccs4)CC(=O)N32)c1 15953861 WQPXCHMOIGUJHS-ATIYNZHBSA-N 487.581 4.132 0 1 JIAF biogenic Nc1ncnc2nc(-c3ccc(N4CCC(O)CC4)nc3)cc(-c3cccc(Br)c3)c12 26174823 FDEVESJTXOFBMY-UHFFFAOYSA-N 477.366 4.060 0 1 JIAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4cccc(Cl)c4)cc[nH]c3=O)nc12 28893793 QZBMIUISTXROQE-SFHVURJKSA-N 474.952 4.081 0 1 JIAF O=C(Nc1nccs1)c1c(C(F)(F)F)nc2c([S@@](=O)C(F)(F)F)cccc2c1O 29231969 YJOKIANTWZWWKN-LJAQVGFWSA-N 455.361 4.295 0 1 JIAF CC[C@]1(C(=O)NO)CCC[C@H]1N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 36487961 HSFNYQQMBCDKTR-RSXGOPAZSA-N 497.617 4.197 0 1 JIAF CCNC(=N)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1 66077672 WBNFGMNGUIDTRV-SFHVURJKSA-N 489.495 4.498 0 1 JIAF CCCCNC(=O)OC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O 68208482 BZUBKCHQYVYZIZ-QGZVFWFLSA-N 463.966 4.138 0 1 JIAF CN1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1 68245363 WFRXEZYSVYRRFE-QHCPKHFHSA-N 499.442 4.008 0 1 JIAF Cc1cc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)oc1C 72120595 BVOYIPGLBAGFQD-JOCHJYFZSA-N 452.514 4.420 0 1 JIAF CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(c4ccccc4Cl)CC3)cc2CC1 73195943 BHDLLWNOZFHRNR-UHFFFAOYSA-N 454.014 4.072 0 1 JIAF CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1 73199000 GXPKMCQNXYDPIF-UHFFFAOYSA-N 472.386 4.150 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCSC 82218649 OJRJLQHSMIMTLY-QREDHFMISA-N 482.646 4.154 0 1 JIAF COc1cc(/C=C2\CCCN3C[C@H]([C@@H](O)c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1 95574597 MKCTWUJBJTWLGJ-JZNCEYBYSA-N 480.515 4.393 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H]1C 95679140 HHIWKORDMJYJAR-UMEGOILYSA-N 488.673 4.357 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc2ncc(C3=CCCCC3)cc2C1=O 95726255 BZIXEIAABSMXIA-HHJKRLRDSA-N 495.595 4.170 0 1 JIAF O=C(O)CCNC(=O)c1ccc([C@@H](CC2CC2)Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)cc1 96170484 SEFOVYBHDVRFFB-HXUWFJFHSA-N 487.482 4.444 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC(C)C)[C@H]4CCOC4)c(OC)nn23)c(OC)c1 96172572 VNSMGSGMKZTADV-KRWDZBQOSA-N 475.611 4.486 0 1 JIAF COc1ccc([C@@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@@H](C)C(=O)N2)c(OC)c1 100087863 PLLQGFFROYVUEK-WWCCZHGOSA-N 452.551 4.139 0 1 JIAF Cc1ccc(C(=O)N(C)C[C@@]23CC[C@@]4(O2)[C@H]2Cc5ccc(O)cc5[C@@]4(CCN2CC2CC2)C3)cc1 101396375 OBYUGIUWLOIQCY-RRFVUZEHSA-N 472.629 4.443 0 1 JIAF O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2o1 143796663 IQOWTUUUJRSSIY-KRWDZBQOSA-N 480.367 4.182 0 1 JIAF Nc1ncnc(N2CCN([C@@H](CN3CCCCC3)c3cccc(F)c3)CC2)c1-c1ccc(F)cc1 219318180 PZJIROPGHLJDJY-DEOSSOPVSA-N 478.591 4.353 0 1 JIAF C/C=C(/C)C(=O)OC/C(=C\C)C(=O)OCc1ccn2c1[C@H](OC(=O)/C(C)=C/C)C[C@@H]2OC(C)=O 238777129 DYLUSUNCJYDAKT-UKUYSDRLSA-N 473.522 4.003 0 1 JIAF C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@](C)(c1ccc(O)cc1)[C@@H]3O[C@]2(C)c1ccc(O)cc1 299822116 HATGEKWRCZEUHZ-DYIJDPQUSA-N 461.514 4.220 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586945812 LWABEAFJENHOLW-ZDUSSCGKSA-N 457.449 4.154 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586946508 RBYYZZHUFLNJAP-FQEVSTJZSA-N 475.570 4.227 0 1 JIAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1 586947481 ZYQHUUFMMGPQGY-UHFFFAOYSA-N 462.291 4.038 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3cc(Br)cc(C)c3[nH]2)cc1OC 586975042 JHJFQVGKGCZZMR-HNNXBMFYSA-N 455.150 4.462 0 1 JIAF CC(C)n1c(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)cc(Br)c1Br 587004953 GAZODOLWMKHVSD-UHFFFAOYSA-N 490.221 4.388 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587167075 HFOFUYCDLPABPU-MRXNPFEDSA-N 456.421 4.365 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(C3CN4CCN(C3)CC2(Cc2ccccc2)C4)[C@@H]1c1ccc(F)cc1 587347644 PICPTZLIWJXSJL-NVJOGLMOSA-N 484.571 4.119 0 1 JIAF COc1cc([C@@H]2Oc3cc(C)c(C)cc3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)ccc1O 587413197 QRZBKLWLDDSCPA-RPLLCQBOSA-N 459.498 4.472 0 1 JIAF O=Cc1sc(N2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)nc1Cl 587614491 SQNSCCFBAPEEPN-QGZVFWFLSA-N 456.907 4.315 0 1 JIAF COc1ccc(CCNC(=S)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1OC 587657667 CYQUUYVTSSBDBB-UHFFFAOYSA-N 481.524 4.324 0 1 JIAF Cn1nc(C(F)(F)F)c(Cl)c1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658085 FLPUSOKCMSEKSV-UHFFFAOYSA-N 450.779 4.297 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)OC(C)(C)C)(C2CCOCC2)N1 587755169 NFRQJPZHHGXWOU-ASSNKEHSSA-N 457.384 4.269 0 1 JIAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)c(F)c2)CC1 621471759 PILVKINAHOOQJF-WKILWMFISA-N 469.340 4.134 0 1 JIAF CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c2C)CC1 653891165 PAJUGXUVYBQAGG-UHFFFAOYSA-N 464.961 4.185 0 1 JIAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2c(Br)ccnc2Br)N1 962626016 DMMYSHRHUDRZEZ-DGCLKSJQSA-N 496.077 4.194 0 1 JIAF COC(=O)C[C@]1(c2cncc(Br)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962953590 JKYQERYTCBKTEE-OAQYLSRUSA-N 499.327 4.321 0 1 JIAF C=CC(=O)N1CC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5cccc(Cl)c5)cc4)nn32)C1 1772582965 SEQPLAXMFMELBQ-FQEVSTJZSA-N 477.952 4.096 0 1 JIAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)cc1Br 1857617316 YNLHBHQEPKZKOO-UHFFFAOYSA-N 492.377 4.274 0 1 JIAF CNc1[nH]c(=Nc2cnc(-n3cnc(C)c3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1 1857654266 KXJSRKIYGLAJTM-UHFFFAOYSA-N 462.508 4.280 0 1 JIAF COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 1857754861 ORCMTKOVGLGATH-UHFFFAOYSA-N 457.512 4.292 0 1 JIAF CC1=C[C@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 2356302517 XILTUSSPYZQMLW-VXNXHJTFSA-N 473.625 4.141 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CN4CCN(C(C)=O)CC4)C=C3C)o2)cc1 2356322096 VPCHMGBGCWQKNT-SONWIMMPSA-N 466.626 4.306 0 1 JIAF C[C@H](CCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356345563 USUOYFVGXSARBX-QDMBXASWSA-N 459.539 4.186 0 1 JIAF CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H]2[C@@H]3C(=CC[C@]12C)[C@@](C)(O)CC[C@@H]3C(C)(C)O 2356396301 GVXHYSNXVSIQNL-IKDYVENJSA-N 486.605 4.498 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(CO)C[C@H]1O 2356607738 PFQZCDMDZPUVCJ-WGBSIPMLSA-N 490.725 4.055 0 1 JIAF CC=CC=CC=CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@]2(C)C2=C(CN([C@H](C)C(=O)O)C2=O)[C@H]1OC 2356710857 XLXWUZYXNWCPMH-SVHODSNWSA-N 471.594 4.060 0 1 JIAF CCCN(CCC)c1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 2131659 NALRTKCAIOFAPU-OAQYLSRUSA-N 468.594 4.489 0 1 JIAF biogenic Cc1c(C(=O)N2CCCCCC2)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12 2931231 ANOBEPXOXZCJPM-UHFFFAOYSA-N 453.587 4.482 0 1 JIAF Cc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1 13679752 NFGYTKSICSUJIR-UHFFFAOYSA-N 497.016 4.466 0 1 JIAF CCOc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCOCC4)ccc23)cc1 20490409 HYWOUZZLZJCSMH-UHFFFAOYSA-N 464.591 4.067 0 1 JIAF CCCCN(CCCC)C(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27101458 SYIKFXHBNVKPBF-XZOQPEGZSA-N 489.657 4.220 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3nccc(C)c3F)c2O)cc1Cl 28570214 DIHLRABKSMIOAA-UHFFFAOYSA-N 491.972 4.165 0 1 JIAF CN1C[C@H](N(Cc2ccccc2F)S(=O)(=O)c2cn(C)cn2)Cc2cc(-c3ccccc3)ccc21 28816079 NZLPEWRQQKWAEG-XMMPIXPASA-N 490.604 4.478 0 1 JIAF CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(-n5cccn5)c4)ccc3C)c2c1C 29049270 VUXICMXZQBHLEC-UHFFFAOYSA-N 494.559 4.277 0 1 JIAF O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1 29136148 GHJDYBSUAPPIGA-UHFFFAOYSA-N 452.474 4.311 0 1 JIAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2cc(-c3cc4ccccc4o3)ccc2C[C@H]1C(=O)O 29416918 HKVDELXIQDZGLV-RPBOFIJWSA-N 484.552 4.330 0 1 JIAF O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2Br)c1 36127021 ABJDYWHACJDHLM-UHFFFAOYSA-N 480.112 4.092 0 1 JIAF C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC1CC1)C(=O)CCl 40684985 XULNEUJKZGYNOW-GHOUWFDVSA-N 493.015 4.493 0 1 JIAF O=S(=O)(NCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc2ccccc2c1 40954321 MPZKLOSKDZETIX-UHFFFAOYSA-N 477.552 4.349 0 1 JIAF O=C1CC[C@@](c2ccc(F)cc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 40957718 BUEUGBNZNPHBIF-HSZRJFAPSA-N 459.359 4.175 0 1 JIAF COc1ccc(Oc2nc(NC3CCCCC3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1 82066477 WSCABPUREDXJTE-UHFFFAOYSA-N 484.601 4.474 0 1 JIAF COc1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)C[C@H](Cc2ccccc2)N3)cc1 82224108 JWPZREKFSSZFRP-QHCPKHFHSA-N 474.605 4.248 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@H]1C 95681164 JCMGSDSBFBTTBQ-OUDXUNEISA-N 497.636 4.164 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95690220 WREZSNUYDZQHHD-XMERXJNXSA-N 479.621 4.155 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)CC(=O)[C@H](CC)[C@@H]2c2ccccc2)CC1 103218794 NTTCSHOOCKLAIB-DPZBCOQUSA-N 477.605 4.071 0 1 JIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104198571 QNLYKZXNSNEBHL-AHWVRZQESA-N 483.056 4.309 0 1 JIAF CC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@@H](O)[C@@H](C)C/C=C\Cc2ccc(F)c(O)c2C(=O)O1 169293405 UZYHYMLJNHZVAQ-LRYJOCHTSA-N 457.542 4.489 0 1 JIAF CCOc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2C 225989680 SWSXDFDTNOUMFT-GFCCVEGCSA-N 465.863 4.493 0 1 JIAF COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1nnc(-c2ccc(Br)cc2)o1 299829886 VSPNKOKGGWOLAV-CXUHLZMHSA-N 488.319 4.411 0 1 JIAF CCS(=O)(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586954778 OXYKBDJBYQRCIU-UHFFFAOYSA-N 483.615 4.078 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3cc(C)c(Br)cc3[nH]2)cc1OC 586976054 SMOHDMQVGUPRKH-MRXNPFEDSA-N 455.150 4.462 0 1 JIAF CN(C)CCOc1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107027 HGIYHCDLMGNRTP-LJQANCHMSA-N 482.528 4.048 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4(O)CCC(C(F)(F)F)CC4)[nH]c3c2)cc1 587125506 GKDOHYFAMCWHTD-UHFFFAOYSA-N 469.485 4.312 0 1 JIAF N[C@]1(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)C[C@H]1c1ccccc1F 587153754 BWMGHPUPIUVEGZ-OYHNWAKOSA-N 456.930 4.498 0 1 JIAF O=C(O)CCC(=O)NC[C@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330201 FYQWKLKKPGHKOU-AOYPEHQESA-N 499.441 4.045 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@@]1(CO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338378 NZEBXMPMNRWOPM-BYXVTNLJSA-N 469.509 4.429 0 1 JIAF CC[C@@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360440 NOKKEHLPEZQCHP-NOZRDPDXSA-N 486.565 4.054 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccncc1)(c1scc(Br)c1C(=O)O)O2 587412198 XZSLBZZLWTVSMB-HXUWFJFHSA-N 459.321 4.403 0 1 JIAF O=C(O)CC[C@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587530698 DKNOWTUCVXVDEQ-AREMUKBSSA-N 479.554 4.329 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1 587536781 WJNHLZNMUCZFEG-SXOMAYOGSA-N 458.466 4.403 0 1 JIAF O=C(Cn1nc(C(F)(F)F)c2c1CCC2)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587659010 XCOQNRGLYKUAOM-UHFFFAOYSA-N 456.399 4.247 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(N)=O)c3ccc(Br)cc23)N1 587686760 SSVFTLLRDILTHB-SBKAZYGRSA-N 495.190 4.414 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)cc2)N1 587710198 CFCFPLIATQEIFI-VOJFVSQTSA-N 480.321 4.429 0 1 JIAF CC(=O)Oc1ccc(C(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC(C)=O 587810286 KHODTHQTCOSDQK-DAOPMYJZSA-N 492.341 4.461 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@](C)(O)[C@@H]3[C@H]4OC(=O)[C@@H](C)[C@@H]4CC[C@]32C)N1 587839078 PVEAGHBLGHNOQR-FBLQJZPMSA-N 478.402 4.233 0 1 JIAF COc1ccc(-c2cc(O)n(-c3nc(S)ncc3C(=O)Nc3cccc(F)c3)c2O)cc1 587944371 BEFSJAJLSVJRIG-UHFFFAOYSA-N 452.467 4.034 0 1 JIAF Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3ccc(Nc4cccnc4)cc3n2)cn1 653716283 PENFRRVVIDVXBB-UHFFFAOYSA-N 467.455 4.268 0 1 JIAF CC(C)(C)[C@]1(c2ccc(CC(=O)O)s2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962621565 ADDZMAAMJHQCLI-QRWLVFNGSA-N 457.470 4.162 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(CCC(=O)N3CCc4cccc1c43)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638383 TUAKTHOQHCLDGH-RBISFHTESA-N 490.556 4.062 0 1 JIAF COC(=O)C1=NN(c2ccc(OC)cc2)C=C[C@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962645913 SFYPMQVYDKSYGY-QCDSWUKFSA-N 494.595 4.200 0 1 JIAF O=C(O)c1cc[nH]c1[C@@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963030819 VGADJXGENXNBCQ-WIYYLYMNSA-N 463.877 4.089 0 1 JIAF COc1cccc([C@@H]2NC(=O)N(C)C3=C2[C@@]2(CC(C)(C)C3)NCCc3c(C(=O)O)cccc32)c1 963127951 YUNDVLNTUOPQIQ-HOFKKMOUSA-N 461.562 4.205 0 1 JIAF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccc(Cl)nc3)nn1)CC2 1772579818 MSHBRLINJUEAFL-CRAIPNDOSA-N 482.968 4.342 0 1 JIAF O=c1ccc(OCCCN2CCN(c3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1 1772621506 HUXHBEGYQBJFSN-UHFFFAOYSA-N 459.377 4.130 0 1 JIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356322557 OWCUZQVDHKNHQP-NXDPMFTESA-N 484.710 4.172 0 1 JIAF CC(=O)OC[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@H]21 2356525438 OZYYCTBJFDZUPF-QJJBCJIQSA-N 460.567 4.341 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCC=C(C)[C@@H]3C2)OC[C@H]1OC(C)=O 2356543887 VGUHLWRVJLTZOP-OCHUNYDBSA-N 480.598 4.096 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)[C@H]2O 2356561636 CXVKTGXJWYRTOT-MITMCHTJSA-N 472.578 4.092 0 1 JIAF COc1cc([C@H]2Oc3c(OC)cc(C=Cc4cc(O)cc(O)c4)cc3[C@@H]2CO)cc(OC)c1O 2356605971 XIVHUWNGPWFGLM-NBGIEHNGSA-N 466.486 4.209 0 1 JIAF CC(=O)O[C@@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 2356671605 FFQIWNOIOQPRPS-DYOQJOFVSA-N 468.590 4.192 0 1 JIAF COc1ccc(CNC(=O)CCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O 13475581 SQALFAUZPOBGBN-UHFFFAOYSA-N 472.582 4.168 0 1 JIAF C[C@@H]1CN(c2nsc3ccccc23)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O 27194588 CHQUPBFWSFLZTG-LJQANCHMSA-N 454.640 4.296 0 1 JIAF COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)n1 28564459 DZLCDWGLXVOROW-UHFFFAOYSA-N 487.988 4.319 0 1 JIAF CCOC(=O)c1cn(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(-c2ccncc2)n1 28569346 NZKHWOTVMGSKLS-UHFFFAOYSA-N 459.346 4.423 0 1 JIAF CC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2F)[nH]1 40875244 YQDJWJOTIVSLLD-NRFANRHFSA-N 451.546 4.022 0 1 JIAF COc1ccc(Nc2nc(-c3cccc(NS(=O)(=O)c4cccnc4)c3)cn3ccnc23)cc1 64539243 RVRVNDPJMUXRRH-UHFFFAOYSA-N 472.530 4.344 0 1 JIAF Cc1ccc(F)cc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73142032 DJMQRVPSTSYKKK-AATRIKPKSA-N 451.477 4.342 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2C[C@H]2CCCO2)cc1 82180188 FPNHRMVBLYDEMD-OAQYLSRUSA-N 457.534 4.379 0 1 JIAF CC(=O)c1cccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2cccc(Cl)c2)c1 82190908 DXBVMDQWQIAHJD-UHFFFAOYSA-N 489.963 4.289 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1ccc(C)cc1)[C@H](CO)N2 95878281 MLLQCJODYDMRGW-CVJWPJSTSA-N 464.587 4.209 0 1 JIAF CCc1ccc(CNC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2Cl)cc1 103538193 PTKKFNXENICXDW-UHFFFAOYSA-N 453.955 4.097 0 1 JIAF NC(=O)Cc1ccccc1CCc1nc(Nc2ccc([C@H]3CCNC3)cc2)ncc1C(F)(F)F 147613528 CAQOFZMCJWJOCO-IBGZPJMESA-N 469.511 4.129 0 1 JIAF Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)on1 169697193 VNDRDTRYTOSTBB-TYKWCNGQSA-N 453.583 4.199 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)C(C)(C)C3)c(F)c2)n1 205153910 VNTDYDNOVYQSFZ-PGRDOPGGSA-N 484.620 4.296 0 1 JIAF c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c1[nH]c1ccccc12 208397904 MTHMOJWEZVPMBO-SANMLTNESA-N 454.622 4.286 0 1 JIAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCCOc3ccc(Cl)cc3)ccc1-2 209692566 QDELTUNTPBEALT-NRFANRHFSA-N 468.937 4.135 0 1 JIAF O=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(Cc2ccccc2)CC1 224362353 JNXDRNNBHMCOBO-UHFFFAOYSA-N 475.437 4.464 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O 238736676 DNFJSIPZGYBGON-WPODXXHESA-N 468.546 4.364 0 1 JIAF COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1OC 299825128 WRVFSUFBYMHZKN-UHFFFAOYSA-N 488.588 4.350 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(OC)c(O)c1 299877381 HDGFSYSWUMSHOG-RSXDDSGDSA-N 469.534 4.340 0 1 JIAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@@H](C(=O)c2ccccc2F)S3)cc(OC)c1OC 473167191 GTHRWOIRKBWRMJ-KNQAVFIVSA-N 496.520 4.345 0 1 JIAF COC(=O)c1cc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2c(F)c1Nc1ccccc1 586951322 WQQGHGWGIASDPR-UHFFFAOYSA-N 454.483 4.271 0 1 JIAF CC1=C(c2ccc3nc(C[S@](=O)C(c4ccccc4)c4ccccc4)[nH]c3c2)NNC(=O)C1 586961969 ZVNYMUOQOFIAOD-XIFFEERXSA-N 456.571 4.357 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3nc(Cl)cnc3Br)nc2c1 587005481 JROVHBYWDTXBOR-UHFFFAOYSA-N 460.513 4.375 0 1 JIAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587033781 ATDLMXVDMGSPQU-IBGZPJMESA-N 498.630 4.070 0 1 JIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc(F)cnc5[nH]4)c3n2)cnn1C 587130557 VLCGGISNFRFABA-UHFFFAOYSA-N 452.444 4.414 0 1 JIAF COC(=O)c1cc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2cn1 587153303 PVESPXHHOFPYSI-UHFFFAOYSA-N 460.494 4.424 0 1 JIAF CC(C)(C)OC(=O)[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587585118 BGLXLNJKUVZSAI-QXFFETOOSA-N 497.544 4.444 0 1 JIAF CC[C@@]1(c2ccc(OCC(=O)O)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594072 KEIWRUUTGBZCBW-DHLKQENFSA-N 450.443 4.131 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cn(-c4cccc(C)n4)cn3)c(=O)c3ccccc23)c(O)c1 587667507 MQXANZXKFIJODE-UHFFFAOYSA-N 494.555 4.193 0 1 JIAF COCCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587684327 PHMBXPPPBLAIHJ-YBTHPKLGSA-N 498.190 4.122 0 1 JIAF CNc1nc(N)c([C@@]2(c3ccc(C)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587855990 XHGLXQNTGDGAJL-GTJPDFRWSA-N 461.404 4.803 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(COc2ccc(F)cc2)n1 587867351 BVKINAUXNIMDIU-UHFFFAOYSA-N 461.375 4.033 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12CCNc1c(F)ccc(Br)c12 963152180 URXVWCDUQVJLQS-RNODOKPDSA-N 498.374 4.350 0 1 JIAF COc1ccc(Cn2cc(CNC(=O)c3csc4nc(-c5ccc(Cl)cc5)cn34)nn2)cc1O 1772584424 LUWXDBWSJQIZBZ-UHFFFAOYSA-N 494.964 4.000 0 1 JIAF C[C@H](O)CN1CCN(C(=O)CSC(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1 1772585604 BXPYHEKMLYUZTR-INIZCTEOSA-N 453.435 4.341 0 1 JIAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(CCOC)CCOC)cc3)ncc2F)c1 1772622521 FYBMURJFSJKDOK-UHFFFAOYSA-N 480.544 4.327 0 1 JIAF O=C(c1ccccc1)c1ccc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1 1772631436 ZJZZXNFEARKFRC-UHFFFAOYSA-N 496.659 4.230 0 1 JIAF C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cc3coc4ccccc34)ccc2Br)C1 1857575289 FIYKACFXLSMUQR-AWEZNQCLSA-N 477.380 4.407 0 1 JIAF O=S(=O)(Nc1nccs1)c1ccc(-c2n[nH]c(Cc3ccc(C(F)(F)F)cc3)n2)cc1 1857774746 ZICNGTHTROYZIB-UHFFFAOYSA-N 465.482 4.339 0 1 JIAF CC(C[C@H](C)[C@H](C)C(C)C)=C1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356808656 ZAWUHFQZJQTSMU-OJGQQMQHSA-N 478.714 4.052 0 1 JIAF C[C@@]1(C(=O)Nc2cccc(OC(F)(F)F)c2)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1 61926541 XVRWCSRQQDADOD-QFIPXVFZSA-N 457.408 4.078 0 3 JIAF CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)F)o4)c(C(C)C)c23)c(F)cc1F 3938410 BPXQYAXTDCQZHB-UHFFFAOYSA-N 479.394 4.153 0 1 JIAF O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(F)cc2)CC1 13819798 CCRVXKJAWVLEMD-OAQYLSRUSA-N 471.598 4.394 0 1 JIAF C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](COc1ccccc1)C(=O)O)C(=O)O 13908496 NPSLSRFNBWSPSO-WUMKDDEVSA-N 475.541 4.272 0 1 JIAF O=C(O)CNC(=O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1 28520888 OWESWXCGVYJEHT-ZHZULCJRSA-N 495.329 4.213 0 1 JIAF Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccccc1 28702817 NZOQKOSNMMQJED-UHFFFAOYSA-N 488.617 4.118 0 1 JIAF CCNC(=O)c1cc(NS(=O)(=O)c2ccc(OC)cc2)ccc1Oc1cncc(Cl)c1 38857680 RPQZTDAFWZHQAD-UHFFFAOYSA-N 461.927 4.086 0 1 JIAF CN1CCN(n2c(NC#N)nc3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)CC1 43206666 LOUAKMSOBRCDOQ-ZVHZXABRSA-N 480.547 4.433 0 1 JIAF CONC(=O)c1ccc(C)c(Nc2nc(NC[C@@H]3CCC[C@H](CN)C3)nc(N[C@@H](C)C(C)(C)C)n2)c1 62260323 LIOSOHYHQPDMTM-GBESFXJTSA-N 498.676 4.238 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085414 XTXCOHQSWFGFAN-DEOSSOPVSA-N 489.645 4.272 0 1 JIAF O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCCC1)c1csc(Nc2ccccc2)n1 82086091 ROKQSCWPRMYVKY-OAQYLSRUSA-N 464.591 4.214 0 1 JIAF COc1ccc(C2=NO[C@H](Cc3ccc(OCCN4CCCCC4)c(OC)c3)C2)c(OC)c1 103213611 NVMUHUSSOJAJKL-OAQYLSRUSA-N 454.567 4.313 0 1 JIAF COc1ccc(OC)c([C@@H]2NC(=O)NC(c3ccc(S(C)(=O)=O)cc3)=C2c2ccccc2)c1 103262504 MXNLRRAWQYHIRK-DEOSSOPVSA-N 464.543 4.030 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@H]1c1ccccn1)CC2 144886197 RABZYFCXJPLZHE-CTNGQTDRSA-N 460.505 4.212 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@H]2c2c(C)noc2C)n2c1COCC2)c1ccccc1 146139233 LHHPQQSCUGACJT-YADHBBJMSA-N 476.577 4.482 0 1 JIAF CO[C@@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)sc2N)C[C@H]1N 149187399 JNOBBFHKVJLMIK-CGVCYLSUSA-N 473.549 4.174 0 1 JIAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@H](C)CN(C)CC3)nc2cccnc12 169345252 LVQKLELAYGRVMD-QGZVFWFLSA-N 467.577 4.463 0 1 JIAF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(-c2c(O)c3ccccc3[nH]c2=O)cc1 169348227 QEMGABAZAGKHSG-HSZRJFAPSA-N 453.498 4.168 0 1 JIAF CCOC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1 202440260 TYDDJXPNJXDYRM-UHFFFAOYSA-N 472.283 4.156 0 1 JIAF Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCN3C[C@@H](C)C[C@@H](C)C3)CC2)c(C)o1 204762786 ZHMMOUICWIIUEV-BGYRXZFFSA-N 452.643 4.265 0 1 JIAF C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(O)c3)ncc2Cl)c1 205659424 QLQDJIYCXRRPQM-UHFFFAOYSA-N 451.914 4.207 0 1 JIAF CC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2CCCO2)nc1=O 209711302 XGPVHODTSUDJCR-IBGZPJMESA-N 463.534 4.276 0 1 JIAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3cccc(C)n3)n1)C(C)(C)CN2 221645682 NFCMQDXQEPIPPW-UHFFFAOYSA-N 461.570 4.216 0 1 JIAF O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN([C@@H]1C[C@H]3CC[C@H]1C3)C2=O)c1ccccc1 253634483 OLCMBTIIEDTKEY-NSXLHWASSA-N 478.552 4.190 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 299849554 CBUDWRGEUSIPLO-NMHYQWHXSA-N 489.697 4.469 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 299881129 NLHLXVJKQFXEJT-QJBKUUQYSA-N 487.574 4.165 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C\c5ccccc5C(=O)O)[nH]c4c3)cc2)CC1 586879669 MLKFULTVWHSPDK-LCYFTJDESA-N 495.583 4.431 0 1 JIAF CC(C)Oc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2cc1Br 586945045 BXSNRLBRMCZRDA-OAHLLOKOSA-N 494.411 4.237 0 1 JIAF CC(=O)N[C@H](Cc1nc2ccc(I)cc2[nH]1)c1ccc(Br)cc1 586986507 YGIVWNTYAMSCBW-OAHLLOKOSA-N 484.135 4.350 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2c1 587167432 NDAZDXXRVIFENM-HXUWFJFHSA-N 459.547 4.149 0 1 JIAF C[C@]1(c2nc3c(Br)cnc(Br)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587172837 MMNMJDPJWADYND-MRXNPFEDSA-N 455.081 4.250 0 1 JIAF Cc1cc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2cc1F 587177009 LCBQDSPQDFJEEW-BETUJISGSA-N 496.537 4.374 0 1 JIAF CCOC(=O)[C@]1(c2cc(F)ccc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340185 XBGQXJCPJHOVRA-RCZVLFRGSA-N 454.425 4.497 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1c(N)sc4c1CN(C(C)=O)C4)[C@@H](C2)C3=O 587449553 BMHGWQPGENDRSS-AFMDSPMNSA-N 460.555 4.201 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1ccc(Br)cc1)CC2=O 587457370 HMHNFCHKPURIOB-JOCHJYFZSA-N 461.308 4.100 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C(F)(F)F)nn3C)c(=O)c3ccccc23)c(O)c1 587667976 WJBKIOIHMGYJIA-UHFFFAOYSA-N 485.466 4.056 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587676114 CDZPMJTWBSDOBA-YYSFKGJASA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ncc(Br)cn3)CC2)N1 587678096 BNFOXQAKSALFOD-LLVKDONJSA-N 470.184 4.171 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc(Br)c(Br)n2C)N1 587680981 JVNZAZYPMMGOEH-UPONEAKYSA-N 481.989 4.470 0 1 JIAF CCOC(=O)C[C@]1(CNC(=O)OCc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587758789 YRYUWBNWQDIYOP-IQMFZBJNSA-N 493.373 4.197 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587839260 GFLJHUMAJMZRJA-SZNDQCEHSA-N 469.420 4.416 0 1 JIAF C[C@H]1Cn2c(nnc2C(C)(C)C)CN1C(=O)c1cccc(C(F)(F)c2nnc(O)c3ccccc23)c1 653799995 XPOZGODXWKHLKI-HNNXBMFYSA-N 492.530 4.409 0 1 JIAF COC(=O)CCN1C=C[C@]2(c3cc(F)ccc31)c1cccc(F)c1CCN2[C@@H]1CCSC1 962698691 JGDUMTRBRMMZIW-IQGLISFBSA-N 456.558 4.469 0 1 JIAF O=C(O)c1cc[nH]c1[C@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963030815 VGADJXGENXNBCQ-NQIIRXRSSA-N 463.877 4.089 0 1 JIAF COc1cc(OC)cc([C@@]2(CCCC3OCC(C)(C)CO3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963522538 FFYMYLNCPQGTRV-NEKDWFFYSA-N 499.604 4.130 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@@H]4CCOC4)c(Cl)c3C2=O)c(O)n1 1772585988 KAHGRMMSKGUZKR-KDOFPFPSSA-N 465.377 4.022 0 1 JIAF Cc1nc(Cc2nc3cnc4ccc(C(F)(F)F)cc4c3n2[C@@H]2CCOCC2(F)F)no1 1857555368 JJAPZYWSOVPXMJ-OAHLLOKOSA-N 453.371 4.482 0 1 JIAF CC(C)CC(=O)O[C@@H]1[C@H](O)C(C)(C)[C@@H]2CCC3=C(CC[C@]4(C)[C@H]([C@H](C)O)CC(=O)[C@]34C)[C@]2(C)[C@H]1O 2356464844 UUZGDUUMSXNTFL-LUVPCBMHSA-N 490.681 4.195 0 1 JIAF COc1ccc([C@@H]2C[C@@H](OC(=O)C=Cc3ccc(O)c(OC)c3)C[C@@H]3CCCCN32)cc1O 2356465836 JLPAPMHNWRDBBI-ACRUOGEOSA-N 453.535 4.430 0 1 JIAF CC(=O)OC[C@]1(O)CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]1C=CC1=CC(=O)O[C@H]1O 2356476334 BPTQNEYHUCKNPL-YNBZNEBJSA-N 460.611 4.297 0 1 JIAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](CC4=CN[C@H](N)C=C4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356847702 OYYHSFOXNXOTNU-NTEDBYDWSA-N 479.709 4.407 0 1 JIAF CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C 15936695 RCVYVYVUJCKEIU-QHYAIYAISA-N 499.361 4.228 0 3 JIAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4079447 SLPRPGZOLSRZOC-OHSXHVKISA-N 473.573 4.093 0 1 JIAF O=C(O)CC[C@H](NC(=O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1)C(=O)O 17211670 SIVCJCRKNZPKFJ-SFHVURJKSA-N 476.514 4.150 0 1 JIAF O=C(c1ccccc1)N1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1 22930538 RMEQQVAFUFTJKY-SANMLTNESA-N 488.459 4.184 0 1 JIAF CCn1cc(C(=O)N[C@@H]2CCc3cc(OC)c(OC)cc32)c(=O)c2cc(C(F)(F)F)ccc21 26577941 VHLPHYJIMGFGTG-GOSISDBHSA-N 460.452 4.475 0 1 JIAF COC(=O)/N=c1/[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@H](C)c3ccc(Cl)s3)cc2[nH]1 35903296 HDULWBMCLUYOFR-SFDCACGMSA-N 482.949 4.288 0 1 JIAF CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)Cc1nc2c(C(F)(F)F)cccc2[nH]1 38310494 XKGNTVGYEDLOEC-SFTDATJTSA-N 476.543 4.177 0 1 JIAF CN(C)CCN[C@H](CN(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 40565347 BBTUHMKATAIBGF-LJQANCHMSA-N 497.505 4.237 0 1 JIAF COc1cc(Nc2nccc(NC[C@@H](O)c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC 45191256 GQBFHHGKIYKUHP-MRXNPFEDSA-N 464.444 4.410 0 1 JIAF CCC[C@@H](Sc1nc2ccc(OCC)cc2s1)C(=O)NS(=O)(=O)c1ccccc1 72175699 JIULGMLVCCXVLC-QGZVFWFLSA-N 450.607 4.461 0 1 JIAF O=S(=O)(c1ccccc1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72184955 UVFJVTJCZDPIHA-JOCHJYFZSA-N 476.524 4.028 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCCCN(C)C)co2)cc1 82088037 QKDOYMSUHGLAAS-IBGZPJMESA-N 459.587 4.304 0 1 JIAF O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H]1CCCC[C@H]1N2 82205938 YXUHEDSBTCUWTJ-DNQXCXABSA-N 495.583 4.087 0 1 JIAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3C)n2)cc1 84711246 PHZNXLUFAOGZJS-HXUWFJFHSA-N 471.604 4.309 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C 95691674 SWHZQECMUFTZAT-RNHFSVANSA-N 467.610 4.155 0 1 JIAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)CC1 104186624 LEXJVXCCOPTJEO-YTMVLYRLSA-N 482.628 4.199 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C(C)(C)C)cs1 114391221 CRUNCYGPRCJQNZ-HNNXBMFYSA-N 455.602 4.464 0 1 JIAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(CN6CCC[C@@H](F)C6)ccc5[nH]4)c3N)ccc2[nH]1 149960901 SPXNVPJERGMJSD-GOSISDBHSA-N 471.540 4.285 0 1 JIAF CCN1C(NCCCOC(C)C)=N[C@H](CCc2ccccc2)[C@H](C(=O)NCCCOC(C)C)[C@@H]1C 169333149 BQCPIVFXMJXKFT-SKBVVQJISA-N 488.717 4.020 0 1 JIAF COc1ccc(NC(=O)c2coc([C@H]3[C@H]4CC[C@@H](O4)[C@@H]3Cc3ccccc3CCC(=O)O)n2)cc1 169367114 YSYUETNLZGDVIV-LVVCFHABSA-N 476.529 4.456 0 1 JIAF CC(C)c1cc(C(=O)N2CCOCC2)c(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)s1 169701725 KMZKWGKXUJXCKI-UHFFFAOYSA-N 492.605 4.402 0 1 JIAF CC1=NC(=O)N[C@H](c2ccc(F)c(F)c2)[C@H]1C(=O)NCCCN1CCC(c2ccc(F)cc2)CC1 169716452 FQRMDJCQCDRSLJ-BJKOFHAPSA-N 486.538 4.331 0 1 JIAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2cccc(CC3CCN(C)CC3)c2)cc1 199939692 QNDFBKGYIURDQZ-UHFFFAOYSA-N 466.651 4.413 0 1 JIAF COc1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3nc2-c2ccc(OC)cc2)cc1 205087428 SDXKYWITACIFPG-UHFFFAOYSA-N 491.569 4.002 0 1 JIAF C/C(=C\c1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O1 253665852 GGEZPMGQYPDHAV-IISIDZAYSA-N 463.640 4.486 0 1 JIAF COC(=O)c1ccccc1C[C@]1(C(=O)OC)C=C[C@H](C)[C@H](c2ccccc2)N1C(=O)C(F)(F)F 254045139 DUISITMLSSIDRX-GANZUKCXSA-N 475.463 4.266 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1OC 586975690 PTPZFYLVIAEFCY-CQSZACIVSA-N 481.219 4.440 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028420 YCEWAFWTXXSORH-CZAAIQMYSA-N 457.621 4.493 0 1 JIAF COc1cccc2nc(-c3cc(I)ccc3I)[nH]c12 587178642 HNUHGVZPQHGFGP-UHFFFAOYSA-N 476.055 4.448 0 1 JIAF CN1CCN(c2ccc3nc(-c4cc(I)ccc4Cl)[nH]c3c2)CC1 587183405 ZRFYRUOZSVOLTA-UHFFFAOYSA-N 452.727 4.240 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C1(c2cccc(Br)c2)COC1 587539480 IQUXAMDTAKUXQW-UGKGYDQZSA-N 453.288 4.453 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cnn(-c4ccccc4)c3N)c(=O)c3ccccc23)c(O)c1 587667694 QECROCBSLJLGKW-UHFFFAOYSA-N 494.555 4.072 0 1 JIAF COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962962336 UXGNDNYPXXIAFZ-UUOWRZLLSA-N 498.542 4.125 0 1 JIAF CC(=O)N1CCC([C@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CC1 962984915 ABLJZLLJAQUXGW-CVDCTZTESA-N 483.342 4.373 0 1 JIAF CCOC(=O)C1CCN(c2ncc([C@@H]3c4cccc(Br)c4CCN3C)s2)CC1 963280142 NCECVAPMZIVVBH-IBGZPJMESA-N 464.429 4.262 0 1 JIAF COc1ccc2c(c1OC)[C@](C)([C@](C)(OC)C1CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809059 VYBGFJPPMMDQGX-VSGBNLITSA-N 476.573 4.483 0 1 JIAF Cc1nccc(Nc2ncc3c(n2)CN(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)CC3)n1 1772601426 TYQBVFVOMHADHP-GFCCVEGCSA-N 458.353 4.454 0 1 JIAF CCCN(CCCOCCCN)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2NC(=N)C1 1772605790 FHZDCHFWDDUVDR-UHFFFAOYSA-N 491.636 4.418 0 1 JIAF CCO[C@@H]1C[C@@H](CO)N(C(=O)c2cc(OC)c3oc(N[C@H](CF)c4cccc(Cl)c4)nc3c2)C1 1772610947 RRAIZSNSKNCOGB-NLWGTHIKSA-N 491.947 4.224 0 1 JIAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C(=O)O)CC4)cc3)n(C)c2c1 1857620702 MIBFBFBCMKKNCC-CQSZACIVSA-N 474.966 4.022 0 1 JIAF Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1 1911585937 CYJBJEBIWUBIDJ-UHFFFAOYSA-N 488.573 4.093 0 1 JIAF C[C@]1(O)CCN(C(=O)c2ccccc2F)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356473272 ZPFUFBZEECLCLO-HFMPRLQTSA-N 456.514 4.163 0 1 JIAF COc1cc([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)CCC(OC)OC)c3O)O2)ccc1O 2356555196 LIQVLGJAXCTOFK-HXUWFJFHSA-N 458.507 4.406 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356661749 NNYKOYIGBZQYAI-NCWAWQTJSA-N 492.741 4.276 0 1 JIAF CN(C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1)c1ccccc1 2356690966 RVCYOAZGVIBKIT-WATLYSKOSA-N 460.651 4.006 0 1 JIAF COc1cccc2c3c(=O)n([C@@H](c4ccccc4)c4ccccn4)ccc3n(CCN3CCOCC3)c12 13519859 PFZTUPUICUYCOT-NDEPHWFRSA-N 494.595 4.330 0 1 JIAF COc1cc(OC)nc(O[C@@H](C(=O)O)C(OC)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1 13756026 KYFGZGVSIVBTAB-IBGZPJMESA-N 479.316 4.223 0 1 JIAF Cc1ccc(Cl)c(O[C@H](C(C)C)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28333189 BOWNRQWYUOTCCD-ISKFKSNPSA-N 458.002 4.393 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 56874767 LLFIMDUWAVPJEJ-WZTIIQOHSA-N 464.687 4.419 0 1 JIAF in-vitro COC(=O)C1=C(C)[C@@H](O)[C@H](C)[C@@](C)(c2cc(OC)c(C)c(OC)c2COc2ccccc2)O1 66112546 ZWIMXBHOTBFAPZ-RRFXTLBOSA-N 456.535 4.281 0 1 JIAF O=S(=O)(Cc1ccccc1)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102735 ZZWJYEQFFCRFHJ-QHCPKHFHSA-N 490.551 4.169 0 1 JIAF C[C@@H](NC(=O)C1(NC(=O)c2cncc(F)c2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F 72110850 DQTRMZOCNFPOML-CQSZACIVSA-N 495.917 4.492 0 1 JIAF CN(CC(=O)OCC(C)(C)N(C)C)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82074084 ODMMZJMBGMQPMD-UHFFFAOYSA-N 495.420 4.335 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NCc3ccc(F)cc3)ncnc21 82185798 UMVFZDRBTRMSBH-UHFFFAOYSA-N 450.543 4.319 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)c2ccco2)C1 82199402 AYCQDOHGCZAGLC-DNVCBOLYSA-N 453.366 4.345 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1F 95735286 UPQGSBDKNNCSHF-MPCDZSKCSA-N 467.585 4.140 0 1 JIAF COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)c1 100705892 ZFWIWRLCXPIRGN-UHFFFAOYSA-N 461.503 4.267 0 1 JIAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 138576857 LEVWMALVAZUERI-HZRISEJCSA-N 454.607 4.428 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C(=O)O)c5c4[C@@]3(CCN1C)[C@H]2O5 148676607 DRGUKZYCXDRQEJ-IPRXQQHWSA-N 475.585 4.046 0 1 JIAF CC(=O)N[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N 149225172 HXUHHDBYIBYXPB-BDLDKKIGSA-N 497.521 4.159 0 1 JIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCCCCCc2ccccc2)C[C@H]3[C@H]1C5 169366076 AMDHKNZJPUJWMI-KKLBUVQBSA-N 477.645 4.204 0 1 JIAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ncc(Cl)cc3C)cc1[C@@]21N=C(C)C(N)=N1 169708575 LUDSHWAKEHVLGG-GATLKJJBSA-N 465.985 4.412 0 1 JIAF Cn1nccc1S(=O)(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 169710590 JEXDKLLLAKMAOV-HXUWFJFHSA-N 482.587 4.214 0 1 JIAF COC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]23[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]13 197361184 QDOKOWQZTSIXFC-VFYZTRFGSA-N 450.572 4.223 0 1 JIAF CS(=O)(=O)NCc1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1 200065317 SXKAWFVDNPOYPD-UHFFFAOYSA-N 488.919 4.124 0 1 JIAF c1cncc(CN2CCC(c3cnc4c(N5CCOCC5)cc(-c5ccc6[nH]ccc6c5)nn34)CC2)c1 208340001 VHAOWCMAMJCCDO-UHFFFAOYSA-N 493.615 4.489 0 1 JIAF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2ccccc2Cl)CC1 222079985 VMMHBFPQKHFTKV-UHFFFAOYSA-N 481.963 4.254 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 299877277 GZLNHHRFLHMNJK-DFXHLPSASA-N 486.653 4.291 0 1 JIAF CCN1C(=O)C[C@@H](c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)[C@@H]1c1ccccc1Cl 587061142 KRQGMQUSFKDCBX-VGSWGCGISA-N 475.014 4.324 0 1 JIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(C(=O)OCC)cc(Br)c3[nH]2)cc1 587223282 BIRKJQFTMKDAIY-UHFFFAOYSA-N 489.326 4.001 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(CCC(=O)N(C[C@@H]3CCCCO3)CC2)[C@H]1c1ccc(F)cc1 587349438 YTLYRZNHYVTSTG-RJWMVNQGSA-N 453.510 4.211 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c1)CC2=O 587459111 BRNZOYHYBIKWNE-OAQYLSRUSA-N 471.897 4.073 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c([nH]c(C)c2CC)CC[C@@H]1CN1CCOCC1 587475510 OUTXKMLDOXWPKB-DNOBIOAJSA-N 452.595 4.299 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1 587485343 VDCBRMYQLZVPQB-UIOOFZCWSA-N 462.454 4.182 0 1 JIAF CN(C)c1nccc(I)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570645 OVSUWHOENYTFRA-FXAWDEMLSA-N 488.281 4.161 0 1 JIAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O[C@@H](C)C(=O)O 587591255 BVOXUHCMZIUPQM-WVRMYWEISA-N 450.443 4.346 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(N)c1N 587743266 CSWSZFQJWFAOOR-RULNZOCKSA-N 452.327 4.123 0 1 JIAF CCOC(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587793506 NJDWVGHJQPBOPE-QKVFXAPYSA-N 452.320 4.162 0 1 JIAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCOC(C)=O 587798516 YMSOHBJCAGXVKE-QKVFXAPYSA-N 452.320 4.162 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587839255 GFLJHUMAJMZRJA-LHSJRXKWSA-N 469.420 4.416 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 587871918 FFAHMBJOOCULOZ-UHFFFAOYSA-N 491.972 4.482 0 1 JIAF C[C@@]1(C2CCN(C(=O)c3ccccc3Cn3cccn3)CC2)CN(c2ccc(F)cc2)C(=O)O1 618016975 OYFREIMTJFFEGB-SANMLTNESA-N 462.525 4.338 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12C=C(CN1CCCCC1)OCC2=O 961782992 LQJLLIZEZLSCRQ-MHZLTWQESA-N 467.610 4.002 0 1 JIAF CCCCn1c(=O)c2c(c3ccccc31)OC(=O)C[C@@]21N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962772352 VZEPNLTUWMNFKD-CJAUYULYSA-N 484.474 4.000 0 1 JIAF C[C@]1(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952554 ISCYZDXJOMRJTR-HSZRJFAPSA-N 472.463 4.160 0 1 JIAF COc1cc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc1OC(F)F 963155438 YKKXORFJTLUGJJ-DOMZBBRYSA-N 456.467 4.089 0 1 JIAF Cc1noc(C)c1CN[C@H]1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1 1772594165 LRKRVYPDPVMRRC-IBGZPJMESA-N 471.586 4.306 0 1 JIAF Oc1nc(C2CCN(c3cccnc3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772611833 KSIJSARMFIWJOJ-GOSISDBHSA-N 487.633 4.402 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@H](CC(=O)NCC2CCCCC2)C1 61921509 XLJIQNXLKPYVCG-HSZRJFAPSA-N 453.627 4.264 0 3 JIAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@H]1c1ccc(F)c(Cl)c1 61958804 VGJMPKLZUQFKEI-FQEVSTJZSA-N 470.925 4.189 0 3 JIAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 788862 FYEBEACYNWDNMW-SFTDATJTSA-N 488.462 4.295 0 1 JIAF COc1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2OC)[C@@H]3O)ccc1F 12078498 JOTOZKLRFMTWPJ-SXOMAYOGSA-N 490.575 4.222 0 1 JIAF Cc1ncc(-c2cnc(N3Cc4c(nc5ccccc5c4O)[C@@H]3c3ccc4c(c3)CCO4)nc2)n1C 13612969 YNUXXMJVZSTPFZ-SANMLTNESA-N 476.540 4.484 0 1 JIAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3OC)CC(=O)N12 15954792 DKITYROPXBTOHL-GIGWZHCTSA-N 495.579 4.460 0 1 JIAF biogenic COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)c1 26772168 WILNTMVDALUTTQ-SHQCIBLASA-N 469.516 4.201 0 1 JIAF biogenic CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(F)c2)C(=O)O1 28355852 PZOAHLZHIXQQCJ-IBGZPJMESA-N 462.978 4.020 0 1 JIAF COc1ccc2nc(-c3[nH]c4ccc(Br)cc4c3S(=O)(=O)N3CCCC3)[nH]c2c1 29039028 NSWVMKQDAVQXTJ-UHFFFAOYSA-N 475.368 4.267 0 1 JIAF Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)C(=O)C5)c4)CC3)cccc2n1 38413362 APIPZKSNAUJHEI-UHFFFAOYSA-N 472.633 4.155 0 1 JIAF COc1ccc2c(c1)CN[C@@](C)(C(=O)N[C@H](CN1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 45288421 IBZAUPIJZFFUQN-CVPYSTOQSA-N 493.692 4.246 0 1 JIAF O=C(Nc1cccc(Cl)c1N1CCN(C(=O)C(F)(F)F)CC1)c1ccc(Br)o1 62241860 RLYQVMMEYGXGGC-UHFFFAOYSA-N 480.668 4.159 0 1 JIAF O=C(NC1CC1)c1ccc(OC[C@@H]2C[C@@H]2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F 71333751 HGXIXRDSWVTXLX-IRXDYDNUSA-N 458.965 4.483 0 1 JIAF COc1ccc(Oc2nc(NCc3ccccc3OC)nc(N(CCO)Cc3ccccc3)n2)cc1 82065818 BKSHDPWYIBUVBF-UHFFFAOYSA-N 487.560 4.292 0 1 JIAF CCN(Cc1ccccc1)C(=O)c1cnc(NCCCOC)nc1-c1cc(OC)c(OC)c(OC)c1 82144740 LMDYSDWTEYTZIA-UHFFFAOYSA-N 494.592 4.280 0 1 JIAF CC(C)C[C@H](C(N)=O)N(CC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 95553575 SOAKLMRZEFGEEA-XMMPIXPASA-N 492.085 4.143 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1ccncc1 95554680 QMUDOESFACZEJE-NRFANRHFSA-N 455.436 4.036 0 1 JIAF O=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F 95585692 HHKXSTWZBNQFES-UHFFFAOYSA-N 469.882 4.453 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95680816 AXBYAEYBSLHARC-ANSQWYIGSA-N 497.611 4.294 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O 95853778 INADRKJOEXIRSH-MVYHEMRASA-N 490.604 4.266 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccs5)CCCCN4[C@H]3CO)cc2)cc1 95873636 HQVDEHKYJRLXLV-USZFVNFHSA-N 498.670 4.037 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)cc1 95875387 ZMAZWNHIUCVENS-CCDWMCETSA-N 489.582 4.232 0 1 JIAF CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(Nc1cc(Cl)nc(Cl)n1)=NC2 96172401 WJUQKOQLHPAWKY-CJNGLKHVSA-N 457.365 4.264 0 1 JIAF CCN1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3cccc(F)c3)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 101338009 KYVLHNVULSKMIS-PAUUBVRYSA-N 460.540 4.141 0 1 JIAF C/C=C/S(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 117339075 QZICNVZTZACKFZ-CRSRXSDTSA-N 461.027 4.481 0 1 JIAF COCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1 167070023 IHDFFGIONOKCLR-HSZRJFAPSA-N 485.544 4.179 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1cccnc1OCCO 169695286 QRUOOAMLMIBOOS-RTWAWAEBSA-N 478.570 4.070 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](O)(C(=O)c5ccccc5)C4)cc23)ccn1 200810210 WCNBWIPRXSQEHM-KDYSTLNUSA-N 454.530 4.220 0 1 JIAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2csnn2)cc1 254051024 LFMOFKVNOWMXMZ-YIFZBPKDSA-N 492.617 4.233 0 1 JIAF C[C@H]1CC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)OC[C@@H](c2ccccc2)NC1=O 254135341 ZYUUFTRHRLWMTH-HARLFGEKSA-N 468.981 4.349 0 1 JIAF COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnnc(C)c1 299823803 AIIXJIZRCORSOE-UHFFFAOYSA-N 455.522 4.041 0 1 JIAF CN1CCC(N2CC[C@H](NC(=O)c3ccc(COc4ccc(Cl)c(Cl)c4)cc3)C2)CC1 299831863 ONURKBLNTWWLJI-IBGZPJMESA-N 462.421 4.471 0 1 JIAF COC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 473165374 BKVNVQAJGRLKBT-UHFFFAOYSA-N 465.506 4.325 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@@H](O)c6ccccc65)[nH]c4c3)cc2)CC1 586900496 CQRQSNURYQUOBA-LBNVMWSVSA-N 495.627 4.174 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)c2)o1 586923813 WOCNEYCRACHJTO-UHFFFAOYSA-N 472.526 4.380 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc5[nH]c(O)nc5cc4[nH]3)cc2)c1C(F)(F)F 587115338 UJLMJINOWJZFAK-UHFFFAOYSA-N 456.384 4.193 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)c(F)cc4[nH]2)cn3C2CC2)CC1 587173096 VAWGDOSNXUOKKV-UHFFFAOYSA-N 467.495 4.439 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(F)ccc(Br)c12 587727466 CUGQZAGBUQNHDI-GJEGPGMTSA-N 458.100 4.220 0 1 JIAF CCOC(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OCC)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587789079 BSBKNFBVSAYGES-DAOPMYJZSA-N 495.389 4.441 0 1 JIAF CC(=O)CC[C@]1(c2ccc(S(C)(=O)=O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587847528 GKCQJZZRNYWTKW-LRTDBIEQSA-N 468.388 4.139 0 1 JIAF CN(C)CCOc1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962676779 ZQZJCBOIVWHIOW-WIOPSUGQSA-N 498.421 4.126 0 1 JIAF Cc1c([C@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cnn1C 963015703 MBQDOQBYCANTIK-SQJMNOBHSA-N 462.937 4.278 0 1 JIAF Cc1[nH]c(C)c([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1Br 963138905 IORXJMOXVRUDPT-SMDDNHRTSA-N 456.362 4.186 0 1 JIAF CCOC(=O)c1nocc1[C@]1(c2ccc3ccccc3c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963224158 IGWHBJIKWFGKBJ-VAVYLYDRSA-N 493.519 4.444 0 1 JIAF O=C(c1n[nH]c2c1CCN(CC1CC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1 1772587051 HNDGQBMTGVMHKA-UHFFFAOYSA-N 468.470 4.495 0 1 JIAF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cn(-c3ccccc3)nc1-c1cccs1)N(c1ccccc1)C=N2 1772655985 GXINPGQYNXCZIP-XMMPIXPASA-N 494.580 4.268 0 1 JIAF O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3ccccc23)CC1 1857555165 CPJKSKGAJPQEPQ-UHFFFAOYSA-N 477.630 4.367 0 1 JIAF NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccc(Cl)cc4s3)n2)cc1 1857621144 VAGKVTGSPAYLPH-UHFFFAOYSA-N 450.908 4.013 0 1 JIAF COc1cc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)cc(OC)c1 1857766579 VAEZDOWJCPVODT-HBGXVBMSSA-N 475.633 4.432 0 1 JIAF C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1C3 2356334559 JNXFWWUYFSVCSO-LHFPXEASSA-N 462.970 4.233 0 1 JIAF Cc1ccc2c(c1C)C1=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]1(CO)CC2 2356691371 HTUHZRNLIWZZKI-CLENXDEMSA-N 468.634 4.271 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356755264 VGUDSEYLIKUOJH-GKCOVSGPSA-N 492.741 4.278 0 1 JIAF CC(C)C[C@@H](CO)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CO)CC(C)C 36382999 BMDCDMXUEFRMGO-WMPKNSHKSA-N 476.683 4.050 0 3 JIAF NC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCCCC1)O2 763183 CBVVRVASKKUCSR-ISKFKSNPSA-N 478.589 4.399 0 1 JIAF CC[C@H](O)CNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc(Br)ccc1OC 774119 MPGGWGBVYMXMIR-HNNXBMFYSA-N 475.339 4.289 0 1 JIAF NC(=O)C(=O)c1c(C2CC2)n(Cc2ccccc2-c2ccccc2)c2cccc(OCC(=O)O)c12 1543786 YWJZXUKVOVNLBZ-UHFFFAOYSA-N 468.509 4.365 0 1 JIAF COc1cc(/C=C2\SC(=N)N(c3ccc(Br)cc3)C2=O)ccc1O[C@@H](C)C(=O)O 8451580 GUDNNXZAWURLDA-FPZDCJCUSA-N 477.336 4.365 0 1 JIAF COc1cccc(CNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1OC 8594835 LUKYAKYRBZRBID-UHFFFAOYSA-N 478.574 4.102 0 1 JIAF CCCCc1cnc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)s1 13680345 JNRTVZLIHFRYQO-UHFFFAOYSA-N 457.600 4.282 0 1 JIAF COc1cc(C2(NC(=S)NCc3ccc(C(C)(C)C)cc3)CC2)ccc1NS(C)(=O)=O 14973404 DNPKVROEPMZSJT-UHFFFAOYSA-N 461.653 4.018 0 1 JIAF in-vitro Cc1nnc2n1C1=C(C(c3ccccc3Cl)=N[C@@H]2C)[C@H]2CCN(C(=O)C3CC3)C[C@H]2S1 26151796 HKRNLAZEYNQDEI-PZPSRYQVSA-N 453.999 4.346 0 1 JIAF CCCCCC[P@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC 29334850 WJSIFYRATWZJQR-REWPJTCUSA-N 477.586 4.454 0 1 JIAF COC(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1 29479104 YNLOIURKWHHADW-RUZDIDTESA-N 499.611 4.232 0 1 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 34258103 QXVLJJMJLQPOCO-MRRPDTRWSA-N 456.652 4.484 0 1 JIAF biogenic Cc1ccc(NC(=O)c2cc(C3CC3)n[nH]2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1 34802757 YCGAVAFYTUFYPA-UHFFFAOYSA-N 465.521 4.303 0 1 JIAF Cc1cc(C(=O)N2CCCC(F)(F)c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C 40403918 BZKOKCITTQGGFF-QHCPKHFHSA-N 498.574 4.290 0 1 JIAF CS(=O)(=O)c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)cc1 40861148 OCLGJFKJPFBIRS-UHFFFAOYSA-N 476.489 4.186 0 1 JIAF CSCC[C@H](NCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12)C(=O)O 45286691 KHNVMWQXBVLAJC-NRFANRHFSA-N 477.586 4.274 0 1 JIAF CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@@H](F)C4)n3)cc2)C1=O 72123567 PZUPBBUPKNQAOC-HXUWFJFHSA-N 456.537 4.242 0 1 JIAF COC(OC)[C@@H](CCc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 82061053 KQRRGYWDSSOYDD-DHIUTWEWSA-N 456.583 4.064 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 82199269 KPOFECZBWJCLBB-YYWHXJBOSA-N 486.521 4.055 0 1 JIAF COc1cccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)c1 84653629 RICHTNWTAZFZDB-UHFFFAOYSA-N 495.557 4.100 0 1 JIAF CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95872602 RFSXMDVZFWHRJB-LFYAFONDSA-N 495.664 4.397 0 1 JIAF COc1ccccc1C1=N[C@@H](NC(=O)OCc2ccccc2)c2nnc(C)n2-c2ccccc21 96284871 LHMUNFGHBATRAT-DEOSSOPVSA-N 453.502 4.360 0 1 JIAF CCN[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1 100382137 NGHCWGJHYFQFOG-KDURUIRLSA-N 499.685 4.179 0 1 JIAF N=C(N)c1ccc(Oc2cc(NC(=O)[C@H]3CC[C@@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1 141567529 ZYKFIVCTYFMUFH-WGSAOQKQSA-N 486.576 4.295 0 1 JIAF CCNC(=O)[C@H](O)c1ccc(-c2noc(-c3noc(-c4ccccc4)c3C(F)(F)F)n2)cc1 167354621 JQDAMELWCCNAQA-QGZVFWFLSA-N 458.396 4.247 0 1 JIAF COc1cc(F)ccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694836 BOLKBVPKOJPKHD-SFTDATJTSA-N 450.466 4.378 0 1 JIAF O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)CN(c3ccc(Cl)cc3)C2=O)cc1 169717302 VNHAIWMQUUZVKP-HSZRJFAPSA-N 486.952 4.315 0 1 JIAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cccs3)cc2[C@H]1Cc1cccc(Cl)c1 202735128 GAPKQZHBJWOWGS-YADHBBJMSA-N 477.051 4.359 0 1 JIAF COc1cccc(OC)c1-c1nc(C(=O)NC2(C(=O)O)CCCCC2)nc2ccc(Cl)cc12 299824883 DXXJCGHFVLGJMM-UHFFFAOYSA-N 469.925 4.485 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@@H](O)c6ccccc65)[nH]c4c3)cc2)CC1 586901311 GRIJDDYGKCKAEG-RPLLCQBOSA-N 481.600 4.132 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(F)cnc(Br)c2[nH]1 586936968 OKVRAOJRKSQDRB-ZDUSSCGKSA-N 487.420 4.249 0 1 JIAF COc1ccc([C@]2(c3ccc(N4CCOCC4)cc3O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587397436 ASGZAUDNDNPKKY-MHZLTWQESA-N 460.530 4.037 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(c1ccc(NC(=O)c4c(Br)cnn4C)cc1)[C@@H](C2)C3=O 587411043 BEGPKEVXNAFWOG-QMHKHESXSA-N 482.334 4.106 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1cccc(S(C)(=O)=O)c1)(c1cc(F)ccc1F)[C@@H](C2)C3=O 587422223 CHIIUAGKOLMNKM-CYFREDJKSA-N 456.466 4.068 0 1 JIAF O=C(O)Cc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587602251 HDFUSHYVJLYRNJ-IRPSRAIASA-N 478.456 4.469 0 1 JIAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCCC1 587766596 ODHKPXISTMJWKK-FATZIPQQSA-N 477.374 4.222 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1cnc(N3CCN(c4ccccc4)CC3)s1)N(C)[C@H](C)C2 962577389 WBQOOYJSODKMRO-HOYKHHGWSA-N 464.635 4.453 0 1 JIAF COc1ccc([C@]2(c3ccnc(C)c3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963133621 BRLIFLUVQWHBBH-NLFFAJNJSA-N 481.574 4.393 0 1 JIAF CCOC(=O)[C@@]1(F)CCCC[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963450390 TZQPAKCECNQUNH-PUUVEUEGSA-N 478.520 4.360 0 1 JIAF CCOC(=O)CCCCC[C@@]1(c2ccc(CN3CCC3)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963465309 BMIGOATZTZYUDA-OUTSHDOLSA-N 494.632 4.262 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC(N2CC[C@H](F)C2)C1 1772657897 GTOFFVNUDBXLGX-INIZCTEOSA-N 460.431 4.309 0 1 JIAF FC(F)(F)c1cccc(Nc2cc3nc(Nc4ccc(N5CCNCC5)cn4)[nH]c3cn2)c1 1857570312 OZBOTIMJHVTDSF-UHFFFAOYSA-N 454.460 4.269 0 1 JIAF COc1cccc(N=c2ccnc(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)[nH]2)c1 1857629481 AVHYNPSOMIFPFE-UHFFFAOYSA-N 472.471 4.024 0 1 JIAF CC(=CCC[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]12C)CO 2356615822 LCDLXSRJFJBHFD-UKZZDSIPSA-N 492.741 4.444 0 1 JIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)OC 2356709459 FIXJQRIEAIDXEN-FKBYEOEOSA-N 453.645 4.400 0 1 JIAF Cc1cccc(C(=O)N2CCC(=O)N([C@@H](COCc3ccccc3)Cc3ccccc3)CC2)c1 8680198 CTQBCABDXWSPPB-HHHXNRCGSA-N 456.586 4.498 0 3 JIAF COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)n2)cc1 61959231 HGAFWZPFFKSBRG-UHFFFAOYSA-N 460.456 4.045 0 3 JIAF COc1ccc(CN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 777628 RKUFOXKVNXHIJY-RPBOFIJWSA-N 491.632 4.410 0 1 JIAF c1cn(-c2ccc(OCCN(Cc3ccc4c(c3)OCO4)Cc3ccc4c(c3)OCO4)cc2)cn1 3819342 WPWUABDSYBUYSZ-UHFFFAOYSA-N 471.513 4.411 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCN1CCOCC1 4212435 ATUIZUFZKRMGCI-RTWAWAEBSA-N 484.410 4.051 0 1 JIAF COc1cc([C@H]2COc3cc4c(cc3[C@H]2O)-c2c(cc(O)cc2OC)CC4)cc(OC)c1O 13378546 UQRXDLDKKPPLEI-KBMIEXCESA-N 450.487 4.099 0 1 JIAF biogenic COc1cc2ncnc(N3CCN(C(=O)NCc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC 13491505 WWRJECMXPIJEBZ-UHFFFAOYSA-N 499.571 4.471 0 1 JIAF CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13726079 ICTQLABCGVBHMR-QFIPXVFZSA-N 483.952 4.271 0 1 JIAF CCO/C(O)=C1\C(COC[C@H](C)O)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 26481094 CFYZFWNSEURLTF-GMTHSKCISA-N 458.338 4.182 0 1 JIAF CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccc(Cl)s2)cc1 28822895 RDFSICYDVOWVPI-RBUKOAKNSA-N 486.041 4.120 0 1 JIAF COc1cc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc(OC)c1OC 40879128 YPYMJHXMSOTSBW-UHFFFAOYSA-N 495.536 4.185 0 1 JIAF Cc1cc(C(=O)N2CCC[C@@H](C)c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C 40901566 USZPKBBONLRNHO-CLOONOSVSA-N 476.621 4.301 0 1 JIAF COc1ccc([C@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)cc1 40953672 XSHGJOYDZAJONZ-DEOSSOPVSA-N 471.395 4.044 0 1 JIAF O=C(CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)Nc1ccccc1 43197134 ZVXMHDWHHKUIET-UHFFFAOYSA-N 462.525 4.126 0 1 JIAF CCCCn1c2ccccc2c2cc(C(=O)NCCO)nc(-c3cc(OC)c(OC)c(OC)c3)c21 45498315 JUIFXRGXGJRKKC-UHFFFAOYSA-N 477.561 4.405 0 1 JIAF CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)c2ccc(C)cc2)s1 49882033 BPRUCZYVLNBHSJ-RQZHXJHFSA-N 481.585 4.452 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CN3CCCC3=O)c2)n1 58506284 QUBDMRPFBNAMJP-UHFFFAOYSA-N 488.592 4.052 0 1 JIAF O=C(NCCCc1ccncc1)N(CCCN1CCOCC1)CCC12CC3CC(CC(C3)C1)C2 58603584 UUDXRABVTSIDTD-UHFFFAOYSA-N 468.686 4.355 0 1 JIAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCCCN2CCCC2)cs1 82074906 SDNVOWRPRACHMS-UHFFFAOYSA-N 493.633 4.415 0 1 JIAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCCCOC(C)C)c2cc1OC 82129471 FDBROWVMIOSQKP-NRFANRHFSA-N 454.571 4.044 0 1 JIAF COc1cc(N2CCC(CO)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84618927 HVSKVXXGJBURLR-UHFFFAOYSA-N 454.596 4.312 0 1 JIAF O=S(=O)(c1cccs1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874889 HAPGOKOCJKGODP-LSQMVHIFSA-N 468.644 4.029 0 1 JIAF CC(C)(C)n1nnnc1[C@H](Nc1ccc([C@]2(C)NC(=O)c3ccccc3N2)cc1)c1ccncc1 96909642 HEBLCVVNEYWUMQ-GJZUVCINSA-N 468.565 4.053 0 1 JIAF CC[C@H](c1cccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1)c1c(O)c2ccccc2oc1=O 100364584 QLWCXHBZDCQZFT-QNIAMRLHSA-N 455.510 4.429 0 1 JIAF O=C(O)[C@@H]1CCCN1c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114764088 SPSZZOLKNNFWEA-QHCPKHFHSA-N 452.599 4.200 0 1 JIAF Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(C(=O)N4CC[C@H](O)C4)c[nH]3)c2)c1 116236217 IBHVLWYGIJLFTH-IBGZPJMESA-N 472.501 4.230 0 1 JIAF COc1cc([C@@H](O)c2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc(Br)c1OC 140634301 BLXMMBJSCDOVAB-FQEVSTJZSA-N 482.334 4.190 0 1 JIAF C[C@@H]1CN(c2scnc2-c2nc3c(F)c(F)ccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21 143620877 YSQZCRLSESPXRC-CQSZACIVSA-N 493.543 4.052 0 1 JIAF COc1cc(CNC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc(OC)c1OC 167490269 KOWNIPARZDLOLJ-UHFFFAOYSA-N 461.518 4.190 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](/C=C/CCCCc4ccccc4)(CO)C[C@H]4[C@@H](C2)N(C)CC[C@]341 169313378 FFDLMZVFAMECDN-QLVOUNQGSA-N 489.656 4.283 0 1 JIAF O=C(Nc1cccc(Cl)c1Cl)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724944 VSJDMLXRDCBYOT-PBHICJAKSA-N 459.333 4.439 0 1 JIAF Brc1cc(/C=C\c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc2c1OCCO2 587000200 GXYNPNYMEKQYKG-RQOWECAXSA-N 456.340 4.099 0 1 JIAF O=C(c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc2c1)N1CCN(CCO)CC1 587063486 OHDYFEWJVUTKKV-UHFFFAOYSA-N 490.991 4.212 0 1 JIAF Cc1c(Br)cnc2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc12 587117278 BLFSUGBCKBWQEQ-UHFFFAOYSA-N 453.060 4.249 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1)OCc1ccccc1 587203538 KVXVLKDNYJJUHJ-QGZVFWFLSA-N 499.449 4.424 0 1 JIAF COc1cc(CC(=O)O)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587346947 CRQWMBXLYWOPJB-AOYPEHQESA-N 466.461 4.450 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1[nH]c4ncc(I)c-4c(Cl)c1F)[C@@H](C2)C3=O 587428331 NUFLNMOECVWHBA-WNWIJWBNSA-N 484.652 4.409 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC)c(CSc3nnnn3C)c1)CC2=O 587489572 CTNNRSCVCILIHW-HSZRJFAPSA-N 454.552 4.050 0 1 JIAF COc1cc(OC)c([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587591553 HCMWLKPAGLSUJJ-ZEQKJWHPSA-N 480.469 4.140 0 1 JIAF COc1ccc(OC)c(NC(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587745150 VIRIQQFFDWJMLM-QKVFXAPYSA-N 451.336 4.384 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)OC(C)(C)C)(C2CCOCC2)N1 587752597 DSUHCJBWNWUVTP-ZSEKCTLFSA-N 457.384 4.269 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)[C@@H](CN1CCOCC1)CC2 587775715 UCPJJIHPVHZDCJ-JTJQLJSMSA-N 490.461 4.460 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808484 QIKYPLNASRZFOV-NPMABZOXSA-N 496.373 4.345 0 1 JIAF COc1ccc2c(c1OC)[C@](CC1OCCO1)(c1ccc(Br)cc1)N(C)[C@H](C)C2 962572016 PNCRNVDAHZEIHC-CMJOXMDJSA-N 462.384 4.349 0 1 JIAF CCOC(=O)N1CC[C@@](C)(N2CCC3(CC2)c2ccsc2CCN3Cc2cccnc2)C1 962995076 FCCYDDSTFSLYBU-XMMPIXPASA-N 454.640 4.113 0 1 JIAF COc1cc([C@H]2NCCc3c(C(=O)O)cccc32)cc(Br)c1OCc1ccncc1 963129458 FDHASLQKDKOUTQ-OAQYLSRUSA-N 469.335 4.365 0 1 JIAF CC(=O)C[C@@]1(c2cccc(NC(C)=O)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189021 VKWOLKUWKZFVFK-FPOVZHCZSA-N 468.859 4.139 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](CO)[C@H]4CCCO4)c(Cl)c3C2=O)c(O)n1 1772604222 MGRNSIQUUQNPAS-PKOBYXMFSA-N 465.377 4.164 0 1 JIAF CC(=O)N1CCc2nc(NC(C)C)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2C1 1772636594 HUXMBOZHWUYKBH-QFIPXVFZSA-N 461.532 4.407 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccc(Cl)s3)on2)[C@H]1NC(C)=O 1857568808 IPFGYTFFLPXTEC-YRISNDGFSA-N 482.002 4.008 0 1 JIAF C[C@](O)(c1ccc(S(=O)(=O)[C@H]2SC(N3CCCCC3)=N[C@@H]2C(F)(F)F)cc1)C(F)(F)F 1857650257 AADZRZOWFKIFTL-LZWOXQAQSA-N 490.491 4.076 0 1 JIAF COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3[C@H](CCC(=O)O)C(=O)O)cc2)cc1 1857755445 QMSIXYWYTRVTIW-NRFANRHFSA-N 454.500 4.228 0 1 JIAF C[C@H]1COc2c(-c3cc4cc(Br)ccc4oc3=O)c(F)cc3c(=O)c(C(=O)O)cn1c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c1ccc(CN2CCN(c3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)o3)C2=O)cc1 205230070 SYINALPCTZNFHE-UHFFFAOYSA-N 460.412 4.397 0 3 JIAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(C)=O)CC(C)(C)O2 2488273 BTSMNDNFPFCFDM-QHCPKHFHSA-N 456.558 4.285 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)C1 4077338 UCKDUWYVOXWWSV-BJLQDIEVSA-N 459.930 4.150 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 4081377 WWWIPNYZWVQNOC-CQOQZXRMSA-N 461.949 4.370 0 1 JIAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc5ccccc5c4)CO[C@@H]23)cc1 25236855 MNAVPIFMAKBUMW-LIONHTAISA-N 496.585 4.025 0 1 JIAF biogenic O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3cnccn3)sc2c1 28967684 RTGNLCLVEHTZRB-UHFFFAOYSA-N 482.569 4.011 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccsc3)cc2)cc1F 45228462 UETCDVOYXXPNJP-UHFFFAOYSA-N 473.639 4.218 0 1 JIAF C[C@H](NC(=O)CCN1CCN(c2ccccc2F)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1 82156243 BLVRPBIPCBAXHL-AWEZNQCLSA-N 464.372 4.398 0 1 JIAF O=C(CNC(=S)Nc1ccccc1Br)N1CCC(c2noc3cc(F)ccc23)CC1 95593518 ULSKDVCHTDNKMY-UHFFFAOYSA-N 491.386 4.422 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@@H]1C 95681167 JCMGSDSBFBTTBQ-GOHWNWGWSA-N 497.636 4.164 0 1 JIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5F)C[C@@H]34)cc2)c1 95877179 AYZWBNSPUGXEJF-REUBFRLUSA-N 494.632 4.415 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@H](CO)N3C)c1 95878642 ZSJKMADIWCANIW-SSEPRJSISA-N 472.541 4.105 0 1 JIAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(F)c4-c4ncccc4Cl)C[C@H]3C2)n1 116822138 NXILJGRGFJUIEF-IRXDYDNUSA-N 451.933 4.156 0 1 JIAF COC(=O)CCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1ccccc1 117289916 WHGWOZSCVJJBTG-BKFWDETESA-N 450.579 4.085 0 1 JIAF CN1CCN(c2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1 145056363 JZIZUMLXHJPWJH-WQRKFILVSA-N 490.611 4.282 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](Oc5cccc(F)c5)(C(N)=O)C4)cc23)ccn1 200809722 MIQDWDKHYXIQQE-NFQMXDRXSA-N 487.535 4.048 0 1 JIAF Cc1nc2ccc(Nc3nc(=O)c(C(=O)NC4CC4)cn3Cc3ccc(Cl)cc3)cc2s1 204092671 DSTIXJOFQYEFGR-UHFFFAOYSA-N 465.966 4.499 0 1 JIAF Cc1ccc2c(c1)C(=O)C(=O)N2C[C@H](CO)NCCCCCCNc1ccnc2cc(Cl)ccc12 299834352 SQKJMNAGRZALOP-HXUWFJFHSA-N 495.023 4.349 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586962558 YAEXXQMXSNPQFN-NMNUPHIUSA-N 467.591 4.363 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(Br)ncc2[nH]1 586976844 CENXCAGXTZVDSF-VIFPVBQESA-N 490.981 4.194 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCC(=O)Nc4cccc(F)c4)[nH]c3c2)cc1 587163662 UEPZOAJWFJTBIZ-UHFFFAOYSA-N 468.510 4.083 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)[C@@H]1c1ccc(F)cc1 587338386 CGMQSEPNTVBFEV-ZEQKJWHPSA-N 458.445 4.142 0 1 JIAF COC(=O)c1cc(Br)c(O)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587540062 ZQKNVODIURXSJN-UWJYYQICSA-N 471.259 4.350 0 1 JIAF O=C1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(Br)cc2O1 587546077 NRGGNFCVMNEKLE-KNQAVFIVSA-N 453.244 4.321 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Br)cc(F)cc12 587568927 GHWMRAYROQLWGB-IIBYNOLFSA-N 456.223 4.103 0 1 JIAF COc1ccc([C@]2(CCC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587601815 UTZCEJNBWRPQFQ-SQHAQQRYSA-N 476.481 4.472 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587704484 UXERVDLINGUAIT-BIBXISHDSA-N 454.723 4.417 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587762724 ZVORKCRKWLOQJO-DMZKTXOQSA-N 458.331 4.339 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802139 KDGPYOIBLCJCMB-AMXDTQDGSA-N 461.331 4.419 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(OC)c(I)c1 587870695 PMFZUFPEGCGQSE-UHFFFAOYSA-N 466.250 4.390 0 1 JIAF COc1ccc2c(c1)C[C@@]1(C2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962623351 DKEREANZKSWZLU-NVQXNPDNSA-N 451.519 4.138 0 1 JIAF NC(=O)c1cc([C@@]2(Cc3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c[nH]1 962693734 GIUYBYTWMBZMRC-SIKLNZKXSA-N 495.860 4.010 0 1 JIAF CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)c2c(F)cccc2C[C@@H]2CCCN21 963116393 WSWHCSBXGDCSRB-CPJSRVTESA-N 459.583 4.167 0 1 JIAF COc1ccc([C@@]2(Cc3ccncc3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963149958 PPRBILAZBLMOKP-NLFFAJNJSA-N 481.574 4.279 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(OCc3ncon3)cc2)N1 963190938 XCTBURQIFAZPCB-FUHWJXTLSA-N 453.804 4.009 0 1 JIAF Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(C2CC2)cc1Cl 1772577883 ACXUNKGGFBQCSH-UHFFFAOYSA-N 480.931 4.296 0 1 JIAF COC(=O)[C@@H]1CCCCN1Cc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nncn2c1 1857558131 LPDAEFHNLPEGAL-VWLOTQADSA-N 483.572 4.485 0 1 JIAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccncc1Nc1ccccc1F 1911576758 JGTDHHJADYZXSA-KIZLGLHWSA-N 476.602 4.344 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OCC=Cc4ccccc4)[C@]12C)C(C)(C)O3 2356336024 GSNXGUOJUUWZMV-XODMJMLQSA-N 486.605 4.067 0 1 JIAF Cc1cccc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(O)nc12 8582568 LRBIOTSODMGLHL-ZJSXRUAMSA-N 476.581 4.255 0 3 JIAF Cc1ccc(C)c(CC(=O)N2CCC[C@H](c3cc(C(=O)Nc4ccc5c(c4)OCO5)no3)C2)c1 61906599 GMSLJYKVRGJBID-SFHVURJKSA-N 461.518 4.221 0 3 JIAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764867 NNDQWNYYSVMUFY-KNQAVFIVSA-N 469.557 4.178 0 1 JIAF COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2487294 COOUICDOULJCIB-OFVILXPXSA-N 495.664 4.456 0 1 JIAF C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1)c1ccccc1 2498883 RWGKACZXYXFVIS-MAUKXSAKSA-N 493.448 4.278 0 1 JIAF O=C(C1=COc2cc(O)ccc2O1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13864776 TXAYYOBTVUEUML-UHFFFAOYSA-N 464.468 4.217 0 1 JIAF COc1ccc(F)cc1C(C)(C)C[C@@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F 13916627 GIBZLWRPPUSMTC-JOCHJYFZSA-N 482.430 4.244 0 1 JIAF COc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3[C@@H]4O)CC1)C(=O)OC2 28113043 GSYSQQBBWZNARS-NDEPHWFRSA-N 499.567 4.317 0 1 JIAF CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@H](CC(=O)O)c2cnc[nH]2)cc1 28130212 YONGEMOVPAWZET-JOCHJYFZSA-N 463.600 4.376 0 1 JIAF O=C(N[C@@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C(F)(F)F 29038720 NATFNVDYLPURMJ-HXUWFJFHSA-N 474.552 4.327 0 1 JIAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H]2COC[C@@H]2c2ccc(Cl)cc2)CC1 29039385 YIOJCRRQROSNFU-GIWBLDEGSA-N 459.993 4.214 0 1 JIAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(Br)sc21 34272478 VKHVBQNVUGRJDZ-UHFFFAOYSA-N 496.408 4.138 0 1 JIAF CC[C@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1)c1ccccc1 40394924 KAYFHQUWYCLXEB-ZBVVHHPNSA-N 459.336 4.248 0 1 JIAF COc1ccc2nc(C)cc(N3C[C@H](CNC(=O)c4ccc(C(F)(F)F)cc4)OC3=O)c2c1 72120030 LXLBSNMAXFYYNJ-KRWDZBQOSA-N 459.424 4.326 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82075216 MYNUYZOTNJQLQL-QFIPXVFZSA-N 487.556 4.418 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCC3CCCCC3)cs2)c1 82085164 FARRSFCVRUULLM-OAQYLSRUSA-N 457.596 4.128 0 1 JIAF O=C(NCCc1ccccc1F)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197786 GPOTZOLTSHZSRZ-UPVQGACJSA-N 464.537 4.010 0 1 JIAF COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 84619393 HXNBYYPGRZHDKJ-UHFFFAOYSA-N 453.518 4.425 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95691427 MRCAHRJZOZLPQK-OHUGHZGNSA-N 488.673 4.214 0 1 JIAF CCCNC(=O)N1CCC2(CC1)CN(Cc1ccccc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95865352 SBUAJCZBHBOHHT-XMMPIXPASA-N 476.621 4.179 0 1 JIAF O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1cnn(-c2ccccc2)c1 96170195 SQNFJCIPQFQVGY-UHFFFAOYSA-N 456.452 4.385 0 1 JIAF Cc1c([C@@H](c2ccc(O)cc2)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 100638299 MDRBVJNJACQEGE-HSZRJFAPSA-N 454.482 4.182 0 1 JIAF COc1ccc2c(c1)CC[C@@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4F)CC3)C[C@H]21 100815879 UTIVRFVHAVYEJU-UXELZNRMSA-N 499.652 4.409 0 1 JIAF OC[C@H]1C[C@@]2(c3ccccc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 101035762 PLOFBQMQAHOQHM-WEKBHZFBSA-N 462.512 4.244 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cc(N)cc(N)c1 114099155 WNDRBNDJLFDYRZ-QGZVFWFLSA-N 475.033 4.076 0 1 JIAF C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](C(=O)O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 140020149 IKUDQPFFVCXXCD-NBJGWMPISA-N 476.654 4.218 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@@H](N1CCCC1)CC2 142905073 ONVRJXXHWCLXHZ-SXOMAYOGSA-N 486.653 4.271 0 1 JIAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 195212267 QLBBWWUOSBXYAX-KTVIODHASA-N 495.667 4.227 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C(C)C)CC4)c(C)cc2OCC3)n(C(C)C)n1 204426158 AONHOLGNPLOIDI-HXUWFJFHSA-N 477.657 4.486 0 1 JIAF Nc1nccc(Oc2ccc(-n3cccc(C(=O)NCc4ccc(F)cc4)c3=O)cc2F)c1Cl 206006502 CAMXCCSSNJETOC-UHFFFAOYSA-N 482.874 4.469 0 1 JIAF Cc1nc([C@H](CC2CC2)NC(=O)c2ccc(C3CC3)c(OCC(F)(F)C(F)(F)F)n2)no1 222871133 VZFNTIBCUQHUTG-HNNXBMFYSA-N 460.403 4.498 0 1 JIAF C[C@@H]1c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2C[C@@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 253654670 AEFCHFDXZTVNCV-JJBZCYNTSA-N 454.548 4.378 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299883449 RJNDLSANWOUTNU-NNXSRULWSA-N 459.949 4.057 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299883488 RKGNKRNFYHIXOI-GXWQIIRZSA-N 454.567 4.099 0 1 JIAF COC(=O)c1cc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c2cn1 587130534 UGTKHEMSRRAWDS-UHFFFAOYSA-N 492.490 4.061 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(F)c(Br)n4)nc3c2)cc1 587155861 UIEZLQUOCCDXMR-UHFFFAOYSA-N 477.315 4.336 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CSc1ncc(CO)n1C)(c1ccc(F)cc1)CC2=O 587466203 JHPQQBQVNMLENW-XMMPIXPASA-N 456.539 4.363 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CCS(=O)(=O)c1ccc(C)cc1)(CC(=O)OCC)CC2=O 587490302 WYGSSNSLRDCEGO-RUZDIDTESA-N 474.575 4.174 0 1 JIAF N[C@H](Cc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)C(=O)O 587574987 HPJBVCSCNHSYON-FZWQGKLBSA-N 481.504 4.252 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nccc(N(CC)CC)n3)c(=O)c3ccccc23)c(O)c1 587665472 QIAHROIWTQWUME-UHFFFAOYSA-N 458.566 4.241 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@H]1COCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587757417 UVVRDJQNZPZWPS-LZMALXGLSA-N 457.384 4.267 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)[C@H](CN1CCOCC1)CC2 587775529 SZPNXWJUIRLSAR-DZQNVJDRSA-N 490.461 4.460 0 1 JIAF COc1ccc([C@@H]2C[C@]3(CC(=O)[C@@H]2n2cncn2)c2cc(OC)ccc2CCN3C(C)C)cc1 962095608 ZGAFLNHWNVYKBR-RNJDCESWSA-N 460.578 4.145 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC[C@@]3(C2)c2ccccc2C[C@H]2CN(c4ccccc4)CCN23)cc1 962649564 XOUJLIQVEFZNDV-LBNVMWSVSA-N 473.642 4.032 0 1 JIAF O=C(O)CCC1=COc2cc(F)ccc2[C@@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963189007 VEDBNISLPGHOSM-VFNWGFHPSA-N 485.817 4.482 0 1 JIAF COc1cc2c(cc1OC)[C@@](C)(c1sc(O)nc1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809536 XLBNPPAWCWPOHJ-SANMLTNESA-N 491.569 4.187 0 1 JIAF Cc1cn([C@H]2C[C@H](F)[C@@H](COC(=O)CCCCCCCCCCCCC(=O)O)O2)c(=O)nc1O 1772577487 DBCUEPBBPKKVDP-XUVXKRRUSA-N 484.565 4.192 0 1 JIAF COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@](C)(CC[C@@]4(O)C(C)(C)[C@@H](O)CC[C@]24C)O3)cc1 1857550140 GECAUTUYQKKNPV-PMYXRNIASA-N 454.563 4.337 0 1 JIAF COc1ccc(-c2c(Cn3cnnn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857594988 WICNPEGREIWLAZ-UHFFFAOYSA-N 475.512 4.067 0 1 JIAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccc(Cl)c3)cnc21 1857596018 KKRMFDIWMFEESZ-UHFFFAOYSA-N 486.355 4.168 0 1 JIAF CC(=O)OCC(=CCC1=C(CO)CC[C@@H]2C(C)(C)CCC[C@]12C)[C@H](COC(C)=O)OC(C)=O 2356439604 WZMONPSPZYBOIT-BFLUCZKCSA-N 464.599 4.276 0 1 JIAF COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(NS(C)(=O)=O)c4)cn23)c1 61926593 UYFMLEJSUVBSLW-UHFFFAOYSA-N 450.520 4.007 0 3 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95600651 GXVYAWRPGJOMAV-RRQZXNHTSA-N 485.600 4.180 0 3 JIAF O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 3816885 DIXSEWSBXAEKKY-OAHLLOKOSA-N 462.377 4.109 0 1 JIAF O=C(O)/C=C/[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 13730418 KDYFGERYYDQNFA-MOVXZBDNSA-N 450.988 4.464 0 1 JIAF Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCC(CO)CC2)n1 14952227 VPMWKVFVQULRSZ-UHFFFAOYSA-N 473.002 4.408 0 1 JIAF Cc1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)C(=O)N1 15951914 BNUPADFFDNFTRH-FIPFOOKPSA-N 483.572 4.122 0 1 JIAF COc1ccc(CN(Cc2cc(OC)cc(OC)c2)[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 27640967 NTRUKEIEAATHAQ-VWLOTQADSA-N 451.519 4.116 0 1 JIAF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 38455312 FYSUZYYFUUADES-XMMPIXPASA-N 490.600 4.179 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)CS(=O)(=O)c1ccccc1 64426538 JUOHOBLXVYDWBR-NRFANRHFSA-N 475.607 4.343 0 1 JIAF O=C(c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc(F)cc1)N1CCOCC1 82136310 UJQCSUTUQCZBLF-UHFFFAOYSA-N 460.431 4.386 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN2c2nc(-c3cc4ccccc4o3)cs2)CC1 82194821 JLDZFPKCYHXILV-LJQANCHMSA-N 468.579 4.262 0 1 JIAF O=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(ccc2n1Cc1cc(F)ccc1F)OC(F)(F)O3 95603182 MQEMDFFZZIIHTQ-UHFFFAOYSA-N 460.339 4.343 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(Cc1cccc(F)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95864671 GXQOLYMYHPGHBX-XMMPIXPASA-N 479.596 4.145 0 1 JIAF COCn1c(=O)n(C2CCN([C@@H]3CCc4cc(OC)c(OC)cc43)CC2)c2ccc(Cl)cc21 96933817 CVURMBJMUHCSEH-HXUWFJFHSA-N 471.985 4.402 0 1 JIAF CCc1cccc(CC)c1CC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1 166376185 BDKVLDAMYXJQTH-UHFFFAOYSA-N 462.575 4.183 0 1 JIAF OC[C@@]1(CCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 194850513 ONHZVISJAPERIM-BIXRANMRSA-N 489.656 4.204 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299884536 TYXMSELDBLVYGO-ZBKJKTKLSA-N 471.557 4.067 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(C)nc5[nH]4)c3c2)cc1 586954285 YOCCCTYIKOQXRF-UHFFFAOYSA-N 475.530 4.387 0 1 JIAF COC(=O)c1ccnc2[nH]c(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)nc12 587056072 HBQUHFPALCUPNJ-UHFFFAOYSA-N 466.881 4.334 0 1 JIAF COc1cnc(-c2nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3[nH]2)cc1Cl 587065537 ROZFFLFBVRSVFY-UHFFFAOYSA-N 490.995 4.287 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc(F)cc1 587169624 FFMNVFKPARZTOE-MRXNPFEDSA-N 451.310 4.472 0 1 JIAF COc1ccc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c(I)c1 587178578 FSVAFLUPAJQYAQ-UHFFFAOYSA-N 473.064 4.304 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587218434 JDIXWKFCZWIFGN-OAHLLOKOSA-N 465.510 4.234 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1c(N(C)C)[nH]c4cccc(I)c14)[C@@H](C2)C3=O 587428732 QIUGOUGXSNMCBL-YUNKPMOVSA-N 474.298 4.336 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CN1C(=O)CS/C1=C/C(=O)OCC)(c1ccccc1)CC2=O 587497422 WCESRXJMFBTIRY-WCDDXEHASA-N 481.570 4.185 0 1 JIAF CCOC(=O)C[C@]1([C@H]2CCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587517806 VOGXUOIMSAUQHW-QYBDOPJKSA-N 457.567 4.480 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587544866 LDHFZQPGZABWFP-JTSKRJEESA-N 452.260 4.272 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCC(=O)N1CCCCC1 587592027 HCANMPTVUAPJGN-RPLLCQBOSA-N 459.498 4.486 0 1 JIAF C[C@@]1(c2ccc(S(=O)(=O)NCc3ccco3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607113 KLQXHNQYIIJDLY-OZXSUGGESA-N 491.521 4.341 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCO)cc2Br)N1 587676032 DTLOOXLEMSPJEI-MLCYQJTMSA-N 459.153 4.345 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587685087 XKJPOAOYCWFIMS-BIBXISHDSA-N 499.174 4.261 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)CC(F)F)cc2)N1 587716111 IIFUBQXQPDTNDH-WLRWDXFRSA-N 462.331 4.425 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1C[C@H]2C[C@H]1CN2CCOc1ccccc1-c1ccccc1 653705954 GNRQGAXDLKEVIJ-YADHBBJMSA-N 452.551 4.019 0 1 JIAF Cn1cccc1CN1CCc2sccc2[C@@]12c1ccccc1C(=O)c1c2ccc(C=O)c1N 962396972 IJTMCERKPDAZPI-HHHXNRCGSA-N 453.567 4.376 0 1 JIAF CCOC(=O)CCCC[C@]1(c2ccccc2OC(C)=O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963227111 FKVWWNBQUUAGEX-UFHPHHKVSA-N 490.556 4.126 0 1 JIAF CCCC1([C@H](O)c2cccc([C@@H]3[C@@H](O)CC(=O)[C@H]3Cc3cccc(OCC(=O)O)c3)c2)CCC1 1772656943 LJMMSVVQMJQKGD-PPKJMBTNSA-N 466.574 4.430 0 1 JIAF O=C(COc1ccccc1)N1CCc2nc(=NCc3cccc(Oc4ccccc4)c3)[nH]cc2C1 1857534010 YHTAKSMWLCOXKK-UHFFFAOYSA-N 466.541 4.267 0 1 JIAF CNC(=O)c1ccc(N=c2nc(OC3CCCC3)c3c(-c4ccc(OC)cc4)c[nH]c3[nH]2)c(OC)c1 1857628020 URESQVNXFITHEK-UHFFFAOYSA-N 487.560 4.489 0 1 JIAF Cn1nccc1Nc1nnc(N2CC[C@@H](NC(=O)c3ccc(F)cc3C(F)(F)F)C2)c2ccccc12 1857637952 DIRWKKAFZUYZEM-OAHLLOKOSA-N 499.472 4.274 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)C(=O)[C@H]([C@@H]3CC[C@H]([C@H](CO)[C@H](O)CCC(C)C)[C@@]3(C)CCO)CC=C2C1 2356420341 WSDYWEHZEYUGGL-DJSXZMBRSA-N 492.697 4.444 0 1 JIAF Cc1ccccc1CN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356686138 UIEXIZFKSWMEAY-KEZOAJOQSA-N 471.523 4.161 0 1 JIAF CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46C[C@@H](O)[C@]23C)O1 2356691579 OWCRBJYXQUTCOJ-QYXUVVEXSA-N 490.725 4.437 0 1 JIAF O=C1CCC[C@H]2[C@@H](Cc3ccccc3)[C@@H](NS(=O)(=O)c3ccccc3)CC[C@]23CCCN13 206040262 AYYVKUVNNJTJHY-DDRRAVBJSA-N 452.620 4.148 0 3 JIAF O=C1N[C@H](Cc2c[nH]c3ccccc23)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 1539042 GMJLNKOCKKKDLK-MRXNPFEDSA-N 469.385 4.275 0 1 JIAF O=C(c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 4199830 GPLHYXPUZDDDEK-BZUAXINKSA-N 453.896 4.117 0 1 JIAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 4528331 YMSXJAWNCSYOAI-XZOQPEGZSA-N 461.562 4.366 0 1 JIAF O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 13782626 FZPIMABHDJIBBC-UHFFFAOYSA-N 455.533 4.166 0 1 JIAF COc1cc([C@H]2SC(N)=Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc(OC)c1OC 17222139 VEHDNVUNMNHFLO-LJQANCHMSA-N 472.954 4.342 0 1 JIAF C[C@@H](C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1 28824896 HFJZRWCWCVNTKK-MHECFPHRSA-N 455.558 4.175 0 1 JIAF CC(=O)N1CC[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1 29041159 GTBDPLQUZHAUNN-MSLLRLGPSA-N 497.083 4.357 0 1 JIAF COc1ccc(C(=O)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1OC 31909637 HDSMOJWPCOMYLP-UHFFFAOYSA-N 454.530 4.205 0 1 JIAF O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1 36473681 BBHLXBXQTMGCDG-UHFFFAOYSA-N 499.470 4.131 0 1 JIAF CCNC(=O)c1cc2c(-c3cc(O[C@H]4CCN(CC)C4)c(Cl)cc3Cl)nc(N)nc2s1 36487436 MAAXOLHHGIZKTM-NSHDSACASA-N 480.421 4.470 0 1 JIAF CCN(CC)CC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 38140983 YDJACBDTHCTAMI-MFEFFIJZSA-N 496.098 4.154 0 1 JIAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CO)CC4)cc2)CC3)cc1 40380006 AKTXSSKBXMEXAU-UHFFFAOYSA-N 457.452 4.127 0 1 JIAF COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1OC 45339627 PFVCLPSPKUKQHK-UHFFFAOYSA-N 480.373 4.416 0 1 JIAF CN(C)CCCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081528 KKOKNVUPJYKHOY-QGZVFWFLSA-N 450.004 4.201 0 1 JIAF CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82086083 YQJDSLXPIMXNNG-FQEVSTJZSA-N 452.580 4.118 0 1 JIAF COc1cc2nc(N3CCOCC3)nc(NCCc3ccc(Cl)cc3Cl)c2cc1OC 82132030 YNANJZVMYVFMPU-UHFFFAOYSA-N 463.365 4.445 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CC1CC(F)(F)C1 95553656 AQAVDXGUHCVGJN-SFHVURJKSA-N 454.395 4.444 0 1 JIAF CCOC(=O)C(=C\c1ccc(OC)c(OC)c1)/C(=C/c1ccc(OC)c(OC)c1)C(=O)OCC 103265898 COXDYHJFCRMRNX-AXPXABNXSA-N 470.518 4.314 0 1 JIAF Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@H](C(=O)O)[C@@H]4CC[C@H]3O4)c2C(=O)OC(C)C)cc1 169689385 IMDMMHSHFQTNPS-UKBAYJJMSA-N 457.548 4.414 0 1 JIAF O=C(N[C@@H](CCO)C1CC1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1 169710656 SAFAGUBSXQVYKR-FPOVZHCZSA-N 451.548 4.288 0 1 JIAF O=C(Nc1ccccc1C(F)(F)F)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724925 LDIMOIOGJYUGST-QAPCUYQASA-N 458.440 4.151 0 1 JIAF CCCCNc1ccc(C(=O)NC2CCN(C[C@@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1 206907260 VLCQZYNBLKDZKA-HHHXNRCGSA-N 476.621 4.383 0 1 JIAF COc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)c1 225970447 UQYFHCKCAMIISO-LLVKDONJSA-N 451.836 4.103 0 1 JIAF CCCCCC[P@](=O)(O)O[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC 299808076 KTOWNQPJNAMSSU-YADHBBJMSA-N 479.558 4.138 0 1 JIAF O=C1C[C@@H](Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c2c(Br)cccc2O1 587004077 QEFRIOCILBXTKV-ZCFIWIBFSA-N 461.625 4.375 0 1 JIAF Cc1c(F)ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c12 587176779 GBMUVGLZAGQHPF-TXEJJXNPSA-N 496.537 4.374 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1cc(Cl)ccc1OC)([C@H]1CCCN(C=O)C1=O)CC2=O 587459908 FAGNEIGXKDRNHG-BVZFJXPGSA-N 471.937 4.262 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(C)c1cccc(Br)c12 587681168 KDGKTFSXXKLNIB-YYSFKGJASA-N 454.137 4.105 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(I)s2)N1 587733548 ONRNOIGTZAUZMN-INWYIAFRSA-N 453.118 4.273 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587759868 HUPAVIDGAXMDSH-TWWFPWMWSA-N 461.375 4.013 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587761359 PIADOZQOUUXMIK-WPSPYYIASA-N 454.384 4.014 0 1 JIAF CC(C)(C)[C@@]1(c2ccc(CC(=O)O)s2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962621554 ADDZMAAMJHQCLI-FOIQADDNSA-N 457.470 4.162 0 1 JIAF COc1ccc([C@@]2(CCC3OCCCO3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962691223 BMLYLEJWBUQUKL-NFBKMPQASA-N 483.458 4.239 0 1 JIAF COC(=O)c1ccc2[nH]cc([C@@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c2c1 962925935 RMEQAGXNXPMMPM-BJKOFHAPSA-N 458.470 4.141 0 1 JIAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179062 PFPFWNUQLFDTNI-NQIIRXRSSA-N 471.859 4.163 0 1 JIAF COc1ccc2c(c1OC)[C@]1(CCNc3nccc(C)c31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807965 NRKXVIBRKGLJEW-GDLZYMKVSA-N 496.567 4.215 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@H]3c3ccc4c(c3)nnn4C)nc(Cl)nc21 963928884 PZPJFSJYYPHLRJ-OAQYLSRUSA-N 474.956 4.200 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@H]3c3cnc([C@@H](C)O)s3)nc(Cl)nc21 963929011 QYSWLZQPTSZMNH-KZULUSFZSA-N 470.986 4.428 0 1 JIAF COc1cc(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCCC4)n3)cc2)c(C)cc1C 1857535660 ZDXBDOPHJFNMDZ-UHFFFAOYSA-N 453.568 4.247 0 1 JIAF CC(C)CC(=O)O[C@H]1[C@@H](O)[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O)[C@@]1(C)C(=O)C[C@@H]([C@H](C)O)[C@@]1(C)CC3 2356464840 UUZGDUUMSXNTFL-FQLNORFFSA-N 490.681 4.195 0 1 JIAF CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3[C@@H](O)C[C@@]12C 2356864753 VZDBMQMIVSWQRY-PONOYXDASA-N 492.741 4.444 0 1 JIAF COc1ccc([C@@H]2C=CCN(S(=O)(=O)c3cccs3)CC(=O)N2Cc2ccc(F)cc2)cc1 18020786 KAFIMGLGFFBSPK-QFIPXVFZSA-N 486.590 4.226 0 3 JIAF CN(C(=O)C1=CC2=N[C@@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1)c1ccc(OC(F)(F)F)cc1 104046122 MMGXVZHBQJXFOU-CJNGLKHVSA-N 474.361 4.320 0 3 JIAF CC[C@H]1CC[C@H](C)N(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 3955278 XCMZKPJDPPBIKP-OALUTQOASA-N 463.582 4.192 0 1 JIAF Cc1ccc([C@@H](c2ccccc2)N2CCN(C(=O)[C@@H]3CC(=O)N(C4CCCCC4)C3)CC2)cc1 14959430 HHLSFUCGVNZAES-LEAFIULHSA-N 459.634 4.410 0 1 JIAF CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1OC 15955951 VUQROGFOHXNTSX-FUFSCUOVSA-N 495.579 4.460 0 1 JIAF biogenic CN1CCN(CCN2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 26670357 WJBHURQUCWQCQY-UPVQGACJSA-N 456.993 4.041 0 1 JIAF O=[N+]([O-])/C=C(\NC1CCCCCCC1)NS(=O)(=O)c1cnccc1NC1CCCCCC1 26978376 ULHPMXNVDRQJEO-OQKWZONESA-N 465.620 4.273 0 1 JIAF Cc1ccc(S(=O)(=O)NN2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)[C@@H]2O)cc1 28569115 ADWCMQCXRHJYSN-TYWAAFNRSA-N 461.417 4.188 0 1 JIAF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12 36387468 AJTULIWKBMDPCJ-QWIXAISBSA-N 480.557 4.435 0 1 JIAF O=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)Nc1ccc(OCc2ccccc2)cc1 40406419 HCYUUHNRSAUFHE-UHFFFAOYSA-N 466.501 4.391 0 1 JIAF FC(F)(F)c1nc2c(N3CCN(CCOc4ccc5[nH]c(=S)[nH]c5c4)CC3)cccc2[nH]1 40421258 FUSZMMABEJAWOS-UHFFFAOYSA-N 462.501 4.322 0 1 JIAF CC(=O)N1CC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1 40901343 MDMBPFYECCKNBK-UHFFFAOYSA-N 461.591 4.093 0 1 JIAF CN1CCN(CC(=O)N2CCC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 40957386 IFUAZAVFTHVAHK-XUWRFTPYSA-N 486.704 4.031 0 1 JIAF CC(C)(C)C(=O)CN(CCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc(O)cc1O 43076816 NOVROQZLZFZSEZ-UHFFFAOYSA-N 455.942 4.469 0 1 JIAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCn1cccc1 49013729 YFRSUTAFXANULP-MHZLTWQESA-N 454.574 4.244 0 1 JIAF Cc1c(C(=O)Nc2ccccc2)[n+](=O)c2cc(CN(C)C/C=C/c3ccccc3)ccc2n1O 49807462 BWEFGGVHNIYTBF-FMIVXFBMSA-O 455.538 4.499 0 1 JIAF CC(C)CN(C)C(=O)c1ccc2c(CNCCCO)c(-c3n[nH]cc3-c3ccccc3)[nH]c2c1 49807527 FEUNBCTYWCYVRM-UHFFFAOYSA-N 459.594 4.425 0 1 JIAF Cc1nc2ccccc2n1C1C[C@@H]2CC[C@H](C1)N2CC[C@@H](CNS(C)(=O)=O)c1ccccc1 66066155 POSPEWVSVZHQSB-CYZFVCCVSA-N 466.651 4.236 0 1 JIAF Cc1ccccc1-c1cnc(N(C)C2CC2)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O 66066221 XNPKBVYLYBZDBY-QHCPKHFHSA-N 489.576 4.219 0 1 JIAF CC(C)NC(=O)Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O 71331115 TUGKNGTZLSOUDJ-UHFFFAOYSA-N 466.585 4.461 0 1 JIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccc(O)cc2)CC1 73164079 ZQZJAAAMDNGJOI-RUZDIDTESA-N 496.554 4.048 0 1 JIAF O=C1C(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@@H]2CN1C(=O)C1CCCCC1 73169278 SVYYXGYWYRNXQL-DEOSSOPVSA-N 455.558 4.065 0 1 JIAF COc1cc2c(CN3C(=O)CSC3=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC 73195907 QQHAHEXFQOHZQU-UHFFFAOYSA-N 480.542 4.466 0 1 JIAF O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N[C@H](c1ccc(Cl)cc1)C(F)F 73222589 ZKHDHRQXGNKJKR-HXUWFJFHSA-N 475.927 4.477 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@@H](C)NC(=O)c1csc(-c2ccccc2OCC)n1 82070748 PCEQOYCEYJOEHF-LJQANCHMSA-N 474.671 4.346 0 1 JIAF CCCCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82143341 AZTXVQIWJOFXDS-IRXDYDNUSA-N 456.587 4.182 0 1 JIAF CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2Cc2ccccc2Cl)c1 82191271 AEGKRFZBRVTAFA-HNNXBMFYSA-N 489.963 4.288 0 1 JIAF Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4)C[C@@H]2[S@@]3=O)ccc1O 84758525 INLLIOJSOIHTGX-FGVCXAFGSA-N 496.606 4.306 0 1 JIAF in-vitro COc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCC3)c2)cc(OC)c1O 85595756 NHKAFDNTTZDMTL-PMACEKPBSA-N 460.567 4.114 0 1 JIAF biogenic,in-vitro O=C1N[C@@H]2CS[C@@H](CCCCCc3cn(CCCOc4ccc5ccccc5c4)nn3)[C@H]2N1 89469576 JLCFTAIPJCGDFV-SGNDLWITSA-N 465.623 4.169 0 1 JIAF CCCC[C@H](CC)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 95572405 CBLYDJWIBBAIJE-INIZCTEOSA-N 457.546 4.039 0 1 JIAF COc1ccc(Cn2cc(CCc3cc(OC)c(OC)c(OC)c3)c3c(C)nc(N)nc32)cc1OC 95590283 VBWGMYYHLARHEO-UHFFFAOYSA-N 492.576 4.198 0 1 JIAF COC(=O)c1c(CNC(=O)c2cccc(OC)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170227 DEVVJTHPFRYQEM-UHFFFAOYSA-N 476.916 4.369 0 1 JIAF O=C(O)C[C@H](NC(=O)c1cc(O)n(-c2ccccc2F)n1)c1ccc(-c2ccc(F)cc2)cc1 101564415 YMLLQVYHJBEYGX-FQEVSTJZSA-N 463.440 4.469 0 1 JIAF Cc1ccccc1[C@H]1CC(=O)N(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 101719559 YZPPUYQRFYFRIJ-JOCHJYFZSA-N 459.512 4.069 0 1 JIAF COn1c(N[C@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)s1)CC2 113831706 AYOROMCOKBCBBM-CQSZACIVSA-N 492.523 4.062 0 1 JIAF COc1ccc(COc2cc(C(N)=O)c3ncnc(N[C@@H](CN(C)C)c4cccc(F)c4)c3c2)cc1 114345645 AUJLKABCXYHSMK-DEOSSOPVSA-N 489.551 4.170 0 1 JIAF CC(C)CN(Cc1cnc2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc2cc[nH]c12 148823404 KYEYCFUQJSHWMW-LJQANCHMSA-N 450.583 4.135 0 1 JIAF CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 169348969 HFJGEVRDHDCFTO-QGZVFWFLSA-N 451.548 4.268 0 1 JIAF O=C1CC[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1 169707107 ITGBPNBYHMIEKC-CQSZACIVSA-N 462.403 4.042 0 1 JIAF CC(=O)O[C@H]1O[C@@H]2[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC2(OCc1ccccc1)OCc1ccccc1 195474882 KESHEDNZAORXJW-XQUALCHDSA-N 483.561 4.318 0 1 JIAF COc1ccc([C@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@H]2O)C=CC(C)(C)O4)c(O)c1 206951826 XAVLWJVIPUDHTO-RCZVLFRGSA-N 452.503 4.477 0 1 JIAF O=C(c1cc(F)ccc1-c1ncccn1)N1C[C@H]2C[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@H]1C2 261084935 CKIBODIXGNACEX-MJXNMMHHSA-N 457.431 4.412 0 1 JIAF CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)C[C@@H]2C)c2ccccc2)CC1 299858689 SMDNZVVICMOXQB-QHCPKHFHSA-N 494.655 4.014 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 299887602 ZDPDPSCJSJGIMK-FQKWBIIUSA-N 487.549 4.119 0 1 JIAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@@H](C(=O)c2ccc(F)cc2)S3)cc(OC)c1OC 473172520 XGXBIOABPFFVCL-KNQAVFIVSA-N 496.520 4.345 0 1 JIAF CC1=C(c2ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)NNC(=O)C1 587028705 ZKEZDWYLTORTJY-HSQYWUDLSA-N 475.618 4.455 0 1 JIAF CCOC(=O)COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587598866 YRODVEYJKITSQQ-DHLKQENFSA-N 450.443 4.046 0 1 JIAF NS(=O)(=O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1 587608407 QKMJFRNDRQUOGP-XUZZJYLKSA-N 463.467 4.003 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cccc(CC(N)=O)c2N)N1 587746895 IQRSEQRSKWHFSA-BSEYFRJRSA-N 468.370 4.024 0 1 JIAF COc1ccc(/C=C/[C@@]2(C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807301 MSEALLREEFTSCX-BLGMODLSSA-N 450.304 4.133 0 1 JIAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)NCCN(C)C)c2)cc(-c2ccc3ncsc3c2)n1 653678261 MAPWSKMTGHYHKW-QGZVFWFLSA-N 490.633 4.291 0 1 JIAF CCOC(=O)CCCC[C@]1(c2ccccc2CN2CC=CC2)NCCc2nc3ccccn3c21 962983227 BGSMFRVBZMPAAN-MUUNZHRXSA-N 458.606 4.219 0 1 JIAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(OC(F)(F)F)cc5)ncnc43)C2)n1 1772587347 AROGLTLBKOWQCY-CALCHBBNSA-N 497.481 4.174 0 1 JIAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCn4cncn4)cc3)ncc2Cl)c1 1772624802 SJOULGHZZWXSPK-UHFFFAOYSA-N 476.928 4.412 0 1 JIAF C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C[C@H]2C1 1857561610 ALYIJUHOZCCHSR-AWEZNQCLSA-N 452.917 4.053 0 1 JIAF O=C(CSC(=S)N1CCN(C2CCCCC2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1 1857576276 LEJGIQZIEVESEF-UHFFFAOYSA-N 497.690 4.241 0 1 JIAF O=C(NC1CC1)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccn1 1857639597 MGMRTFVVFOMBEF-UHFFFAOYSA-N 452.530 4.293 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCN(c2nccc(Oc3cc(Cl)cc(Cl)c3)n2)CC1 1857758196 HFDKJJKMWDWNLD-UHFFFAOYSA-N 483.352 4.226 0 1 JIAF CC=C[C@@H]1C=C[C@@H]2[C@@H]3C[C@H](C)CC[C@@H]3[C@@H]3Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@@H]4C(=O)[C@H]1[C@@H]23 2356616048 QHZOVZGDOREFMP-HDJFZFFWSA-N 459.586 4.125 0 1 JIAF COC(=O)CCCN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1=O 2356789721 DPLMOSJQNNREIB-QDVZZNMZSA-N 485.621 4.208 0 1 JIAF O=C1[C@H](Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccccc1 36382431 YAZGTIQADGBIRR-SANMLTNESA-N 490.611 4.373 0 3 JIAF CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12 36382897 MSUFTXJMVYJRGO-UHSQPCAPSA-N 487.552 4.467 0 3 JIAF COCCCN(C(=O)CCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487322 KJRMKFWVNXHDJD-QHCPKHFHSA-N 452.595 4.489 0 1 JIAF CCCCCCN(C)c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1 4048572 XRJHXDYZRSGTHZ-UHFFFAOYSA-N 451.571 4.194 0 1 JIAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4207042 DDDSSXWVEBWLCQ-HKUYNNGSSA-N 469.738 4.486 0 1 JIAF COc1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)noc1C 8596983 FGGLKISZARHKGG-UHFFFAOYSA-N 457.552 4.257 0 1 JIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@H]3C[C@@H](S(=O)(=O)Oc4ccccc4)[C@@H]2O3)cc1 13675737 BDOLQLZJHKZQEW-RQTOMXEWSA-N 450.512 4.260 0 1 JIAF C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1 14971966 JBUDNBVFEGSCNW-JTSKRJEESA-N 499.574 4.384 0 1 JIAF CCCCCN1CC(=O)N2[C@@H](c3ccc(OC)cc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953546 ACSMIUVCSCVFCN-GJZUVCINSA-N 461.562 4.060 0 1 JIAF biogenic COc1ccc2c(c1)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 28253135 JPDAIRKBZYBYNL-NRFANRHFSA-N 470.953 4.458 0 1 JIAF O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)C[C@@H]1C(F)(F)F 40421857 VUPNCHYSPJAHKY-HXUWFJFHSA-N 454.514 4.184 0 1 JIAF O=C(N[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82075218 MYNUYZOTNJQLQL-JOCHJYFZSA-N 487.556 4.418 0 1 JIAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2coc(-c3ccc4ccccc4c3)n2)c1OC 82085222 AOHJDDNLVYKVOJ-QHCPKHFHSA-N 485.540 4.433 0 1 JIAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95676831 CHMWYEVRTWMFCL-HDYLNDSGSA-N 489.547 4.005 0 1 JIAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)cc1 95868791 ZKOXKEHKPNNAGI-DGWZTRNLSA-N 459.521 4.004 0 1 JIAF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)s2)NC1=S 103224198 HHRVQEMWGWQUJL-HJDVLLJCSA-N 452.532 4.308 0 1 JIAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cc2F)CC1 103225259 MRXWAOJWXFRSQV-DEOSSOPVSA-N 477.584 4.485 0 1 JIAF O=C(/C=C/c1ccc([C@H]2CCCN2CCc2c(-c3cccnc3)nn3ccccc23)cc1)NO 117086924 CMVSWHGZEYGVPQ-XOJVXBCLSA-N 453.546 4.295 0 1 JIAF Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1 140025145 SPBMXQRJXGLWKE-INIZCTEOSA-N 459.519 4.041 0 1 JIAF CC[C@@](c1ccc(C(F)(F)F)cc1)([C@@H](C)O)n1ncc2c(NS(C)(=O)=O)cc(F)cc21 200977624 OMWDTIYQEPDYHS-BLVKFPJESA-N 459.465 4.100 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 202732826 DUECEVFEHFYWQB-SIKLNZKXSA-N 471.450 4.301 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 254127878 COQGXOPRUKTRJX-WYDAKKJLSA-N 498.604 4.449 0 1 JIAF COc1cc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2cc1F 586944893 PYNGNQLWUWCSCA-UHFFFAOYSA-N 453.495 4.059 0 1 JIAF CC1CCC(NS(=O)(=O)Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)CC1 586952475 GNDGCCRZDNVOKR-UHFFFAOYSA-N 454.312 4.342 0 1 JIAF CCOc1cc2oc(=O)c(-c3nc4cc(CN5CCOCC5)ccc4[nH]3)cc2cc1Br 586999498 DCNUYPYRSNPJFR-UHFFFAOYSA-N 484.350 4.330 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)nc2cc1OC 587026998 OKEJRTCMXVMBTB-YSGRDPCXSA-N 453.564 4.495 0 1 JIAF O=C(O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509385 RXQQLXYMLXCCCT-QHCPKHFHSA-N 472.419 4.166 0 1 JIAF Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1 587526181 OQAUNBHYJGOQKC-IEGUWTFLSA-N 473.573 4.202 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(F)c(Br)cc12 587729157 GIQWBPKXGKKYFL-BWKAKNAASA-N 458.100 4.220 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587800670 YEQFYOZNINETKM-JMGHSTIFSA-N 464.331 4.126 0 1 JIAF COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1-c1ccc(F)cc1 653886976 TUNZYSMSTFSVDK-KRWDZBQOSA-N 469.513 4.315 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 963178665 DOZJYNPFOVQRSS-YJBOKZPZSA-N 480.291 4.032 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2c(Br)cccc2N2CCCC2)N1 963218111 CALRQLOEWWATDP-UGKGYDQZSA-N 452.352 4.286 0 1 JIAF COc1ccc2nc(N3CCOCC3)c([C@@H]3c4cccc(Br)c4CCN3C)cc2c1 963278855 CQHMQAZCUHLOEX-QHCPKHFHSA-N 468.395 4.420 0 1 JIAF COC(=O)Cn1cc([C@@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c2cccnc21 963862875 IUKGNEZWQOZDLY-HOYKHHGWSA-N 493.560 4.244 0 1 JIAF COc1cc(CN[C@@H](c2ccc3c(c2)CCO3)C2CCCC2)ccc1OCCN1C(=O)CCC1=O 1772571635 ZRMPDGWAJVDYKS-MUUNZHRXSA-N 478.589 4.179 0 1 JIAF CCCCCC[C@](C)(O)[C@H]1Cc2c(cc3c(c2OC)C(=CCN2C=CNC2)C=C(C(=O)OCC)O3)O1 2356815516 CSMKDANDAZHNFR-YWEHKCAJSA-N 498.620 4.277 0 1 JIAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(SC3CCCCC3)cc1)N1CCCC[C@@]21C(=O)OC 36386483 IZIGZCLXZFSXRN-BILGYAHESA-N 470.635 4.185 0 3 JIAF COc1ccc([C@@H](CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cn1 13976933 MSGZVCWOFQOMDA-GOSISDBHSA-N 452.580 4.276 0 1 JIAF Nc1ccc2c(c1)OC=C(C(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2 27299509 XQMZGVFYRZVEHY-UHFFFAOYSA-N 463.484 4.093 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1 28522905 FGJYYZXNIMNFLL-UHFFFAOYSA-N 460.402 4.013 0 1 JIAF COc1cccc(N2CCN(CCNC(=O)c3cc(Br)c4ccccc4c3OC)CC2)c1 28767315 VXXGFFBHXLMHAK-UHFFFAOYSA-N 498.421 4.172 0 1 JIAF O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(F)c(Cl)c3)CC2)CC1 29125831 ZHQNXKBHPRPFLN-UHFFFAOYSA-N 487.424 4.269 0 1 JIAF COc1ccc(C[C@@H](C)NC[C@H](O)COc2ccccc2/C=C/c2cc(C)no2)cc1OC 29231076 AYGMDMLHZRHNBE-HBURNHKCSA-N 452.551 4.131 0 1 JIAF Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5=O)c4)CC3)cccc2n1 38413361 YSVUERNNHNURMJ-UHFFFAOYSA-N 472.633 4.155 0 1 JIAF Cc1cc(C)cc(Sc2c(Cn3ccnc3)c(C)[nH]c(=O)c2I)c1 38562765 SGONWZOUQCUXQN-UHFFFAOYSA-N 451.333 4.301 0 1 JIAF CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 72182499 SLTWTVOINKYHIE-UHFFFAOYSA-N 492.609 4.221 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1cccc(C)c1 82146084 ZXYWVQVBGKIKAH-UHFFFAOYSA-N 454.615 4.204 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95687537 QEKLYLLEAKQNJC-ZYLNGJIFSA-N 467.610 4.041 0 1 JIAF COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(Br)cc3)nn2)CC1 96284798 JVNXUQVOPMMEKB-UHFFFAOYSA-N 470.415 4.319 0 1 JIAF COc1ccc(C2=N[C@@H](NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1 96284867 XLWCHJUWBZQWNQ-DEOSSOPVSA-N 453.502 4.360 0 1 JIAF CCN(CC)CC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 101011898 YDJACBDTHCTAMI-QQMNAOGKSA-N 496.098 4.154 0 1 JIAF C[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n2[C@H]1C 117697635 SEPYENAOZGWPCC-ROUUACIJSA-N 472.593 4.136 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CC(=O)c5ccccc5F)C4)cc23)ccn1 147781596 HNIMEUAPVHVSDP-HXUWFJFHSA-N 471.536 4.150 0 1 JIAF CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@@H]42)C=C3[C@@H](O)[C@@H]1O 200644779 KSGZCKSNTAJOJS-IJEDGRGVSA-N 472.629 4.349 0 1 JIAF CC(C)(C)c1cccc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1 205056290 MPYKPEWBOMTDKI-RXYZOABWSA-N 459.550 4.499 0 1 JIAF C[C@H]1C2=CC(=O)OC2=C[C@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C 238757744 ATXDIAGUPUENCR-LSBQCYCWSA-N 478.585 4.183 0 1 JIAF COc1ccc([C@@H]2C(=O)[C@@H](c3ccc4c(c3)CCCC4)N=C3S[C@H](C)C(=O)N32)cc1OC 299811643 MHNGKGYICJWOTJ-KHIBUBOWSA-N 450.560 4.268 0 1 JIAF O=C(NS(=O)(=O)C1CC1)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 299821240 BYLUJZQLLGLWAF-UHFFFAOYSA-N 495.523 4.339 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299880161 LUGOMMCMZMAXRH-UADAULAISA-N 488.584 4.296 0 1 JIAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)cc1 586946502 LLTIJXJUOPODHT-LBPRGKRZSA-N 475.876 4.239 0 1 JIAF COc1ccc(-c2nc3nc(Cl)c[nH]c-3n2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948647 QHRCVRWLMDDNEX-UHFFFAOYSA-N 494.758 4.197 0 1 JIAF Clc1cnc(Br)c(-c2nc3c(I)cnc(Cl)c3[nH]2)n1 587005165 AGZGKDLJNGDWBP-UHFFFAOYSA-N 470.883 4.089 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2c1 587032532 UIAJOMFBFWOETC-UHFFFAOYSA-N 451.371 4.040 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C\C(=O)Nc4ccc(F)cc4)[nH]c3c2)cc1 587166957 KZZODFMNGYEEKB-SEYXRHQNSA-N 466.494 4.163 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(F)cc(Br)c2[nH]1 587185132 XOMGBRJJTDQKSO-LBPRGKRZSA-N 460.088 4.312 0 1 JIAF O=C(N[C@@H](Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)O)OCc1ccccc1 587201648 ANBSZOWCGFDXOU-ZDUSSCGKSA-N 486.244 4.266 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(C(=N)NC(=O)OC(C)(C)C)c3)[nH]c2c1 587202257 CSQJNRTYHPQTCH-UHFFFAOYSA-N 471.583 4.110 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336996 LHTLVZPVZXLBPJ-JDRJUVJTSA-N 485.508 4.202 0 1 JIAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342404 DWDLLNJZGUXNRE-SMDCXFGZSA-N 468.525 4.325 0 1 JIAF COc1ccc(OCn2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)cc1 587657047 QZOUXLQIYDZCDF-UHFFFAOYSA-N 488.450 4.272 0 1 JIAF COc1ccc([C@@]2(c3ccc(N)cc3)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1OC 962635949 LAWVQDONEROCPR-MHECFPHRSA-N 488.462 4.075 0 1 JIAF O=C(O)COc1ccc2ccccc2c1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962644419 RASXFPMAUDWPKA-SHQCIBLASA-N 456.498 4.039 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3cnn(-c4cccc(Br)c4)c3)N12 962646038 SLQAIXDUCBOIJI-XUZZJYLKSA-N 477.362 4.371 0 1 JIAF FC(F)(F)c1cccc2c1[C@@H](c1ccc(OCCN3CCOCC3)cc1)NCC21CCOCC1 962955605 LCZRDSUERFUUAU-XMMPIXPASA-N 476.539 4.157 0 1 JIAF COc1cccc([C@]2(CCCCC(=O)O)NCCc3cnc4c(OC)cccc4c32)c1OC 963067810 OWDGOQJIQOTJIO-SANMLTNESA-N 450.535 4.295 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 963177299 IJVBYKKJVUGWNE-YVEFUNNKSA-N 480.748 4.052 0 1 JIAF CCNC(=O)COc1ccc([C@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963841288 KYBWQGBEPCRPOX-NLFFAJNJSA-N 482.577 4.236 0 1 JIAF C/C=C/c1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12 1772636760 ZXUNWLPETOFNAZ-KQEHZQRSSA-N 464.529 4.140 0 1 JIAF CC(=O)c1c(C)c2cnc(Nc3ccc(N4C[C@H](C)N[C@H](C)C4)cc3)nc2n(C2CCCC2)c1=O 1772655762 DLCSOVFRLIMWJH-CALCHBBNSA-N 474.609 4.348 0 1 JIAF CC(C)Oc1ccc(Br)cc1[C@@H](C)NC(=O)N(C)S(=O)(=O)c1ccccc1 1857636145 UHLQOIVBUPKTQT-CQSZACIVSA-N 455.374 4.328 0 1 JIAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3cnc4ccccc4c3)cc2)C1 1857637213 UGLQRESHLPBGMP-LJQANCHMSA-N 464.569 4.282 0 1 JIAF COc1ccc(-c2c(C)nc3c(N4CCN(C(=O)OC(C)(C)C)CC4)cc(C)nn23)cc1OC 1911573990 DRGAMTVEMRNOLY-UHFFFAOYSA-N 467.570 4.087 0 1 JIAF CC(C)=C[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 2356815486 CSBGSCXWJWUFEY-RYGAPCDVSA-N 492.741 4.442 0 1 JIAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCc2cccc3ccccc23)C(=O)N1Cc1ccccc1 61923454 OITHVDZISFMZCE-XMMPIXPASA-N 469.585 4.257 0 3 JIAF CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2 95566474 XPDVPVMVEIJGLA-PIKZIKFNSA-N 496.604 4.078 0 3 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4041025 ZINSQBKIJBAQKI-FYYLOGMGSA-N 460.981 4.095 0 1 JIAF Cc1c(C(=O)NCCCN2CCCC2=O)oc2ccc3c(c12)C(=O)CC1(CCC(C)CC1)O3 9251368 HBDGGCYISUHDSW-UHFFFAOYSA-N 452.551 4.398 0 1 JIAF CCN1c2ncc(COc3cc[n+]([O-])c(C(F)(F)F)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780573 KAZIWSBVZDUBAI-UHFFFAOYSA-N 479.846 4.109 0 1 JIAF COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(OC)c1OC 15225447 WDWOTRPYUMPKSX-UHFFFAOYSA-N 477.542 4.142 0 1 JIAF COc1ccc(CCN2CC(=O)N3[C@@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1OC 16041275 MAJGPSHLVDGFLL-GIGWZHCTSA-N 495.579 4.113 0 1 JIAF biogenic CCC(=C/[C@H](C)CCOC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C 26673924 PIZRSUNIBCGPQS-ACYOUIKLSA-N 490.666 4.292 0 1 JIAF Cc1cc(-c2c(OCC[C@@H]3CCN3)c3cc(C(=O)Nc4ccncn4)ccc3[nH]c2=O)cc(C)c1C 27320325 ORQDFXXLMSCLDY-NRFANRHFSA-N 483.572 4.293 0 1 JIAF O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 27521848 DTFUJQWTCDBNIX-NRFANRHFSA-N 489.471 4.142 0 1 JIAF Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(F)cc2n1 28887265 NNKWTFPUEFVMKD-UHFFFAOYSA-N 467.516 4.486 0 1 JIAF C[C@]1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O 29248370 QJJHAAPWLZCIHS-AREMUKBSSA-N 480.609 4.054 0 1 JIAF O=C(Nc1cccc(-c2ccnc3cc(N4CCNCC4)nn23)c1)c1cccc(C(F)(F)F)c1 49072778 BYYUAHCUHJMTHJ-UHFFFAOYSA-N 466.467 4.077 0 1 JIAF Cc1nnsc1C(=O)NC1(C(=O)N[C@H](C)c2ccc(-n3nc(Cl)c4ccccc43)cc2F)CC1 72110887 UNKDFJFFHQFGLN-GFCCVEGCSA-N 498.971 4.118 0 1 JIAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc(C)o2)C1 95583855 ZFSVUTFBIDYEOJ-LJQANCHMSA-N 464.499 4.243 0 1 JIAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95797923 CBTYYZLNLJQUTQ-RZFJZAQRSA-N 491.563 4.229 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95875052 DURNFEIZIYTKLU-UNCTUWKVSA-N 494.632 4.415 0 1 JIAF COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccn(CCN(C)C)c3)c3nccnc23)c1F 96173422 UIQZWARAWHZYJB-UHFFFAOYSA-N 481.503 4.208 0 1 JIAF CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccccn3)c2)c(Cl)c1 103246640 GKCALIHOXJSMOJ-UHFFFAOYSA-N 464.330 4.297 0 1 JIAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@@H]2c2cccc(Cl)c2)nc1C 110748166 JDMOETRTZCFBLV-CVEARBPZSA-N 472.906 4.031 0 1 JIAF O=C(OCc1cn([C@H]2CN(C(=O)C3CCCCC3)[C@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1 195387813 GMYBBXASCJFCTF-KKUQBAQOSA-N 488.588 4.091 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(=O)CC[C@]3(C)[C@H]1C2 238762622 XBPVWACQUMEORV-MOKRGARLSA-N 486.561 4.057 0 1 JIAF CCC/C=C/C[C@@H]1C/C=C/C=C(C)/C=C/C=C\[C@H](O)C[C@@H](O)[C@H](O)/C=C/C=C/C=C/C(=O)N1 257567480 VMKRIAILWBEBLR-JEFCETAJSA-N 453.623 4.378 0 1 JIAF CCOc1ccccc1[C@](N)(c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(F)(F)F 587093044 QSFWPMCQJPPZRX-INIZCTEOSA-N 467.391 4.020 0 1 JIAF CN(Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169985 LZMHBIMPJXMAIZ-UHFFFAOYSA-N 466.254 4.304 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)nc2c1 587196003 MKFFOXIEFZVHGC-CYBMUJFWSA-N 468.348 4.028 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@H]2C[C@H]2[C@H]2[C@@H]3C=C[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 587403758 LLMKSUIGEGQBIO-PWKXEDRGSA-N 463.618 4.432 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccccc1)[C@H]1C(=O)Oc4ccc(O)cc4C1=O)[C@@H](C2)C3=O 587452822 LUSYMXYLEMXBKV-IGBNWMJKSA-N 484.504 4.499 0 1 JIAF COCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587546507 OFPCSFRJNRPJAX-YKSBVNFPSA-N 496.313 4.005 0 1 JIAF C[C@@]1(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572322 RVSRDYYFXAEQMB-NLFFAJNJSA-N 491.500 4.020 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583064 PYDHTOVDSDGZRS-VSPOGIRPSA-N 473.525 4.178 0 1 JIAF COc1ccc(CN2C(=O)C[C@]3(C=C2C)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1OC 587583516 SQRXYBHCLYJOJD-LSYYVWMOSA-N 487.508 4.446 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592709 JSVSULPMSXZULZ-BVAGGSTKSA-N 464.470 4.220 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587769655 YVXYHCUGCYLIPW-QRQCRPRQSA-N 476.390 4.490 0 1 JIAF COc1ccc([C@]2(/C=C/C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808829 QTWULDZRPOKYJT-VLUKGHIQSA-N 450.304 4.024 0 1 JIAF NC(=S)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cc2ccccc2nc1N1CCOCC1 653718821 OBADSWZRERRQAI-NRFANRHFSA-N 451.983 4.120 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1ccc(Oc3cc(-n4cccn4)ncn3)cc1)N(C)[C@H](C)C2 962639646 QONCGBCEICKPNW-CRICUBBOSA-N 457.534 4.438 0 1 JIAF COCOc1ccc([C@@]2(c3ccccn3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962647102 UPKZUXQTWIGMNJ-NSOVKSMOSA-N 469.541 4.003 0 1 JIAF COC(=O)C[C@@H]1C(=O)N(Cc2ccc(C)o2)C=C[C@@]12c1ccsc1CCN2Cc1ccco1 962702827 HDHQWWXLXRVUPB-PXDATVDWSA-N 466.559 4.232 0 1 JIAF CCC[C@]1(c2cc3cc(Br)ccc3oc2=O)NCCc2ccc(C(=O)N(C)C)cc21 962932596 SCVUJNRIIQSWBI-DEOSSOPVSA-N 469.379 4.447 0 1 JIAF CSc1ccc([C@]2(CCC(=O)O)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963135557 DXHDKLSPGLHDOS-KSFYIVLOSA-N 478.592 4.220 0 1 JIAF COc1ccc(-n2c(SCC(=O)C3CC3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 1772581816 STVRKYRVGDCCCS-UHFFFAOYSA-N 455.536 4.040 0 1 JIAF CCc1cnn2c(NCc3cccnc3)cc(-c3ccc(-c4ccc(C(N)=O)c(O)c4)cc3)nc12 1772627982 WNWVPBYTBGVGSP-UHFFFAOYSA-N 464.529 4.437 0 1 JIAF COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3ccccc3)CC2)cc1OC 1857550477 QBCKKMKQVCOUPK-UHFFFAOYSA-N 491.636 4.480 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CCN(CCN5CCCCC5)CC4)cc3n2)cc1Cl 1857581741 DQDSUKJKXRDMBP-UHFFFAOYSA-N 484.044 4.280 0 1 JIAF CCNC(=O)N1CCc2c(Br)c3c(c(OC)c2[C@H]1Cc1ccc(OC)cc1)OCO3 1857640082 SLRITLKFEDMUAM-MRXNPFEDSA-N 477.355 4.066 0 1 JIAF Cc1cccc(C)c1N[C@@H]1CCN([C@@H]2C(F)=Cc3c4n(cc(C(=O)O)c3=O)-c3ccccc3O[C@@H]42)C1 1911571084 LFBAYZMORGNDCW-KPBNCHHWSA-N 487.531 4.465 0 1 JIAF C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@@]1(C)[C@@H](C3)[C@@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]1O 2356334557 JNXFWWUYFSVCSO-DCPYTRSUSA-N 462.970 4.233 0 1 JIAF CCC=CCC=CCC=CCC=CCCCCC(=O)O[C@@H](CO)CO[P@](=O)(O)OCCN 2356338305 SYKRNJVTCMUCGF-QFIPXVFZSA-N 473.547 4.348 0 1 JIAF CC(C)=C1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@@H](O)[C@H]5[C@@H](C)N(C)C)[C@@H]4CC[C@H]3[C@@H]2O)C1=O 2356407272 VSNSBSZXWOFUMA-NMEFCCHJSA-N 472.714 4.084 0 1 JIAF COC(=O)c1cnc(Nc2nc([C@H](N)Cc3ccc(Cl)cc3)cs2)nc1C(F)(F)F 61898284 JRTULEWUUIOBGN-GFCCVEGCSA-N 457.865 4.378 0 3 JIAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OC)cc2OC)cc(OC)c1 772874 KSYNMVKWRHIOBJ-BDYUSTAISA-N 490.556 4.172 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 773326 ADRSEVZHAARGPF-POAQFYNOSA-N 464.324 4.009 0 1 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc3c(c2)OCO3)[C@H]1c1cn(C)c2ccccc12 2468712 HOWLXNROERJZBX-LOSJGSFVSA-N 453.498 4.456 0 1 JIAF CCCCCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(C)C 13798122 BSIFKUSKYDSECC-MLCQCVOFSA-N 485.710 4.149 0 1 JIAF CCN1CCC[C@H]1CNC(=O)c1cnn(-c2ccc(F)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 20575558 LSPGPNMJSZWUCI-QFIPXVFZSA-N 499.631 4.340 0 1 JIAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCCN3CCOCC3)cc21 21289545 XWMCANBQNZDUCO-UHFFFAOYSA-N 461.393 4.432 0 1 JIAF CC[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O 27206172 MNZKKAABVMTCFU-DHIUTWEWSA-N 462.590 4.478 0 1 JIAF CC(C)(Oc1ccc(S(C)(=O)=O)cc1)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27759287 XBKOWOLBIDWMHF-UAMNSOICSA-N 489.590 4.184 0 1 JIAF CCOc1c(Br)cc(Cl)cc1CNCCCNc1nc2ccsc2c(=O)[nH]1 28364078 TXHSRIQDAQRMPD-UHFFFAOYSA-N 471.808 4.391 0 1 JIAF CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC 28389442 MNDYYSFCBPGDHG-UHFFFAOYSA-N 452.477 4.430 0 1 JIAF O=C(NCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(O)cc1O 35064367 MOFQWYMXFRXPKT-PMERELPUSA-N 494.547 4.402 0 1 JIAF CN(C)C[C@@H]1COc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1 38149706 WWPGTYXGCMWETG-QGZVFWFLSA-N 453.951 4.469 0 1 JIAF COc1cccc(OC)c1[S@](=O)CCNCCOc1ccccc1OCc1ccccc1 64287037 WGUPOYKGWRBZNW-YTTGMZPUSA-N 455.576 4.059 0 1 JIAF COc1ccc(-c2cc(C(=O)N3CC=C(c4ccccc4)CC3)no2)cc1S(=O)(=O)N1CCCC1 71928024 DHNHEIOXXOBGDY-UHFFFAOYSA-N 493.585 4.064 0 1 JIAF CN(CCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1)c1ccccc1 82212136 MOOKTTWUIXCYCW-BJKOFHAPSA-N 467.610 4.102 0 1 JIAF O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2 84596808 SDMQRKFIXCWCQU-UHFFFAOYSA-N 454.542 4.212 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95873699 RAWZOMADNBLKCK-JIMJEQGWSA-N 478.543 4.483 0 1 JIAF C[C@@H](CNC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)NCCNc1ccccc1 96913754 MISTXUWIWMSTQA-FQEVSTJZSA-N 452.558 4.496 0 1 JIAF O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C[C@@H]3C[C@H](CC(CF)(C3)C1)C2 101451303 APYUJYHMHJCFKN-JZLQPTSESA-N 492.639 4.499 0 1 JIAF O=C([C@@H](c1ccc(Cl)cc1)c1cncnc1)N1CCN(c2ccc(C(F)(F)F)nc2)CC1 103302029 IZRBWBHTBCWWHX-FQEVSTJZSA-N 461.875 4.025 0 1 JIAF C[C@@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 118941118 CNWPIIOQKZNXBB-MHFDEYFTSA-N 450.660 4.475 0 1 JIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@H](C)c2ccc(NS(C)(=O)=O)cc2)CC1 146246012 JDNXTENWAHFUDA-MRXNPFEDSA-N 498.571 4.128 0 1 JIAF Cc1cc(=O)oc2cc(OCCCCCCn3cc(CN4C(=O)c5ccccc5C4=O)nn3)ccc12 169311500 PDUXRSXLEJLXOK-UHFFFAOYSA-N 486.528 4.129 0 1 JIAF CCCCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c(C)c1 169700582 QRHNZWXQDCLALU-DNQXCXABSA-N 457.530 4.116 0 1 JIAF COc1ccc2ncc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(N3CCOCC3)c2c1 201538318 UBPZHQXDTYAHMU-UHFFFAOYSA-N 453.347 4.220 0 1 JIAF CCN(c1cccc2c1CCCCCCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCOCC1 221831824 LGPNZHVZDHOBFZ-UHFFFAOYSA-N 451.611 4.278 0 1 JIAF CCC/C=C/C[C@@H]1C/C=C/C=C(C)/C=C/C=C\[C@H](O)C[C@H](O)[C@@H](O)/C=C/C=C/C=C/C(=O)N1 257567479 VMKRIAILWBEBLR-IGOLNATFSA-N 453.623 4.378 0 1 JIAF CC(C)(C)OC(=O)N1C(=O)[C@@H]2CC#CC=CC#C[C@@H](OC(=O)CCc3ccc4ccccc4c3)[C@H]21 299806431 KUIKCWUJMUQHLW-MZKUHISZSA-N 469.537 4.413 0 1 JIAF COC(=O)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1 299868256 ZLKTWELCXNHEIJ-UHFFFAOYSA-N 492.507 4.266 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(C(=O)Nc3ccccc3Cl)nc2c1 587060972 XRKPRYGVLMKSHX-UHFFFAOYSA-N 456.911 4.278 0 1 JIAF O=C1c2cccc(O)c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)cc(CO)cc21 587349823 FZLLVIVKEVHBTC-PWUYWRBVSA-N 498.462 4.282 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587571726 PDSIVDZRZZBVQN-IGKIAQTJSA-N 476.504 4.077 0 1 JIAF Nc1ncc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cc1C(=O)O 587578742 XJLFEEJIDOGVDY-XUZZJYLKSA-N 454.438 4.438 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(I)ccnc2F)N1 587736897 CIZAKWKXBDSBKA-UOWDBTKRSA-N 465.079 4.351 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1COC[C@@H]2C[C@H](NC(=O)OC(C)(C)C)C1 587751671 YQKPUMMMTKAGPA-IRMNNIRPSA-N 469.395 4.267 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)C[C@@H](c3ccccc3)[C@H]2n2cncn2)N1 587762345 XPZPILOCYQYWMG-SGUSRJAOSA-N 469.358 4.297 0 1 JIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CC(=O)OC)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 962950560 NOXOGMNWPUFDOH-KABRZNFWSA-N 455.599 4.498 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@](c3ccncc3)(c3ccccc3NC(=O)C(C)(C)C)c3cccc1c32 963022984 HZNLCSYKHJZNGB-KWMCUTETSA-N 454.574 4.411 0 1 JIAF Cc1cc2c(cc1Br)[C@@]1(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)C(=O)N2 963184682 SVYDTNDTWMYTHE-ACJLOTCBSA-N 489.675 4.224 0 1 JIAF C[C@@]1(CCS(=O)(=O)c2ccccc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963188354 WHGMXJHHWZTGDW-MJGOQNOKSA-N 461.889 4.037 0 1 JIAF Cc1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)C2)cc1F 1772577613 NOMANBXGISQTHW-RPPIVITFSA-N 491.556 4.066 0 1 JIAF COc1ccc(NC(=O)c2cccc(C(F)(F)F)n2)cc1CN1CCC(C(=O)NC(C)(C)C)CC1 1772623155 TUZMJYTYCKMACY-UHFFFAOYSA-N 492.542 4.488 0 1 JIAF CCCCc1[nH]c(Cl)c(C(=O)O)[n+]1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1 1857583060 AOSNLZXCMLSBQM-UHFFFAOYSA-O 476.948 4.169 0 1 JIAF CC(C)C[C@@H](NC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 1857621455 ADTBPBRBRHDXDW-XMMPIXPASA-N 460.530 4.325 0 1 JIAF CCCOc1c2c(cc3c1C(=C1CCC(=O)CC1)C=C(C(=O)OCC)O3)O[C@@H](C(C)(C)O)C2 2356356598 MOHARIWRQIWPAO-JOCHJYFZSA-N 456.535 4.286 0 1 JIAF C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1ccco1 2356475277 VVOQUOYGZOPTET-SAYDXXBISA-N 467.606 4.464 0 1 JIAF CC1=C[C@@H]2CC3=C([C@H](O)C[C@]4(C)[C@@H]3C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5CC[C@H]34)[C@@H](C)[C@H]2OC1=O 2356521708 JDOHERDAOGEJFF-BWIJXHFCSA-N 494.628 4.177 0 1 JIAF C[C@H](OC1=CC2=C3C=CNc4c3n(c(=O)c3ccccc43)[C]2C=C1)C(=O)NC1CC(C)(C)NC(C)(C)C1 2356818527 SEFUSDKRKIEFEV-KRWDZBQOSA-N 497.619 4.372 0 1 JIAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)[C@@H]1c1ccc(C(F)(F)F)cc1 61958823 AUHCQTQCQAVEJN-LJQANCHMSA-N 472.460 4.025 0 3 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 4211404 BINMFKAIFAKRRP-CQOQZXRMSA-N 461.949 4.370 0 1 JIAF CCOC(=O)[C@H]1C[C@]23CN(C(=O)OC(C)(C)C)CC[C@H]2CCC2(SCCCS2)[C@@H]3N1C 6040861 WAIYGFUVIDRYLJ-VRVBVOGLSA-N 470.701 4.226 0 1 JIAF CC[C@@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1 13443660 UEKNCACYTQCRSI-DNRSQYFGSA-N 451.611 4.495 0 1 JIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)c1OC 16042901 QEVQWBWRVGQWPH-YIXXDRMTSA-N 481.552 4.070 0 1 JIAF biogenic CCC(C)(C)C(=O)N[C@H](c1cc(C)cc(C)c1OC[C@H](O)C[C@@H](O)CC(=O)O)C1CCCCC1 26744172 XAFSODPXPFYGDP-LGVFNWMJSA-N 477.642 4.443 0 1 JIAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2COC[C@@H]2c2ccc(Cl)cc2)CC1 29039383 YIOJCRRQROSNFU-XPNTWCBSSA-N 459.993 4.214 0 1 JIAF CCc1cnc2c(c1)CCc1cc(C)cc(OC)c1[C@H]2C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1 29546896 NUMVJPFFYAFXGT-GDLZYMKVSA-N 485.628 4.306 0 1 JIAF CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1 45374148 XNAZWCRZSGGAMO-HSZRJFAPSA-N 460.622 4.038 0 1 JIAF COc1ccccc1CNc1nc(N(C)C[C@@H](O)c2ccccc2)nc2cc(OC)c(OC)cc12 82126485 RDHKTRQTFMELJN-JOCHJYFZSA-N 474.561 4.438 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccncc1 95678705 KEOFNYFHDQHRAV-PFPZSTESSA-N 473.617 4.239 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95873552 NXSUKCIPBKNRFE-PVHODMMVSA-N 480.605 4.106 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3)c1 95878476 GOEUWFZHYVBWOV-DNRSQYFGSA-N 461.606 4.312 0 1 JIAF Cc1cc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2cc1-c1cnccc1Cl 96167751 QQSMPFNJZUPXRI-UHFFFAOYSA-N 473.968 4.180 0 1 JIAF CCN(CC)CC(=O)N[C@@H]1CC2(N3CCN(C)CC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 96921588 YSVMKJGAOBJJRH-ABQAWVCCSA-N 488.720 4.181 0 1 JIAF CCOc1ccc(N2C(=O)c3ccccc3N/C2=C\N2CCN(C(=O)c3ccco3)CC2)cc1 103142541 OWPSXHGRUULQSC-HKOYGPOVSA-N 458.518 4.008 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(C(=O)O)c(F)cc3[nH]1)C(=O)OC2 586915249 KBLJDKQLZGGNCO-WCIBSUBMSA-N 454.454 4.215 0 1 JIAF CC1CCC(NS(=O)(=O)Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)CC1 586952996 PGQXBKGXJNQFTC-UHFFFAOYSA-N 454.312 4.342 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3c(S)nc(S)nc3[nH]2)c1C=O 586967857 GIJKGDRUTMQWHH-UHFFFAOYSA-N 463.013 4.242 0 1 JIAF O=S(=O)(c1ccc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c2c1)N1CCOCC1 587040424 LEHRTAFSIMLFSP-UHFFFAOYSA-N 492.626 4.429 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)c1 587048706 LZMJNBNIFZYSEM-CMDGGOBGSA-N 470.913 4.402 0 1 JIAF Cc1ccc([C@]2(C[C@H](C(=O)O)n3cncn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336693 AJFXKWZVRKEGSG-SHQBLQIYSA-N 487.487 4.402 0 1 JIAF CCOC(=O)[C@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361537 ZGVQSSASZXGNMN-ZEQKJWHPSA-N 464.445 4.120 0 1 JIAF O=C1C[C@@]2(C[C@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)Oc2c1ccc1c2CCCC1 587502103 TUBHFQYDLGJSCW-GAJHUEQPSA-N 459.420 4.278 0 1 JIAF COCCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(Br)cc21 587680492 HHPQORLICJRNJQ-YBTHPKLGSA-N 498.190 4.122 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587702943 PPJXGTGRUSRMHA-PRWKNARSSA-N 454.723 4.417 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1O 587728593 SWZAOWLRPZDUPP-CLTRCRFRSA-N 495.295 4.301 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(-c3cccc(F)c3)nn3cc[nH]c(=O)c23)N1 587732952 OZNSXROKKMIXJO-PRWKNARSSA-N 471.305 4.354 0 1 JIAF CCOC(=O)/C(=C/N(C)C)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587756558 REGQKAMQYSARAY-SYCIPNQQSA-N 461.375 4.375 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1 587867593 KWZVOAXFFHTTPR-CYBMUJFWSA-N 473.407 4.495 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cn2cc(C(F)(F)F)ccc2n1 587867597 AIWCMCLYXRTJOT-UHFFFAOYSA-N 455.318 4.328 0 1 JIAF CC(C)C[C@H](NC(=O)[C@H]1CCCC[C@@H]1C(=O)c1ccc(Cl)cc1)C(=O)N=c1cc[nH]cc1 621429372 RWXMUAGUWIOSFC-FKBYEOEOSA-N 455.986 4.316 0 1 JIAF Cc1cccc(C(=O)Nc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2N2CCN(C)CC2)c1 653850171 NQPBYRHZALQFNE-UHFFFAOYSA-N 484.644 4.498 0 1 JIAF O=C1c2cccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2C(=O)N1c1cccnc1 653851639 JVTUAKYASFFLST-UHFFFAOYSA-N 481.839 4.355 0 1 JIAF COc1ccc2c(c1)[C@@]1(C=C(C)N2CC(=O)O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962642211 OGYFGVIXBLATEG-AYWVHJORSA-N 481.596 4.494 0 1 JIAF C[C@]1([C@@H]2CCC(=O)O2)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963587888 YKJVFCUTSYAAHI-SQJMNOBHSA-N 497.473 4.279 0 1 JIAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1c[nH]c2ccccc12 1772569796 ICBQJFUOFILMFB-MRXNPFEDSA-N 456.575 4.448 0 1 JIAF O=C(N[C@H]1C[C@@H](c2ccccc2)Cc2cccnc21)c1cnc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 1772603881 AWNPJVVXALCZPP-PSYXZWTPSA-N 487.563 4.061 0 1 JIAF Cn1cncc1-c1cccc(C(=O)N2C[C@H](C(=O)Nc3ccc(Cl)cc3)CC(F)(F)C2)c1 1772622802 YIQKIAIKWXCHMQ-QGZVFWFLSA-N 458.896 4.477 0 1 JIAF O=C(O)COc1cccc2c1CN(c1c(OCc3ccc(Cl)cc3)cccc1C(=O)O)C2=O 1772655465 CGHHGYDGFGTKQW-UHFFFAOYSA-N 467.861 4.241 0 1 JIAF CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)cc1 1857647739 ROWBIGRSLCNQEI-UHFFFAOYSA-N 469.582 4.056 0 1 JIAF CCCCCC[C@]1(C)Oc2cc3oc([C@@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O 2356316111 DKDQVVZSJXGMJW-CWDLOFLHSA-N 470.518 4.016 0 1 JIAF O=C1C[C@@H](c2ccccc2)N2CCCN(CCCCN(C(=O)C=Cc3ccccc3)CCCN1)C2=O 2356453256 SJYAYUHCOAQDTC-SANMLTNESA-N 488.632 4.088 0 1 JIAF C[C@@]12CC[C@@]3(CC[C@]4(C)C(=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]6CC[C@@]54C)[C@@H]3O[C@@H]1O)C2 2356523581 XLAUZSZKRPMISA-HZHVFVSMSA-N 474.682 4.173 0 1 JIAF COc1ccc([C@H]2[C@@H](C(=O)N(C)c3ccc(OC)cc3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 9776680 VFWASAJQZLHPOR-UIOOFZCWSA-N 490.556 4.295 0 1 JIAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N21 15954374 WZIMIWMLZPMWGY-QDPGVEIFSA-N 479.536 4.090 0 1 JIAF biogenic O=C(O)C[C@@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc2ccccc2c1 28568836 OKEKRFLAQTYOCR-LJQANCHMSA-N 457.534 4.347 0 1 JIAF CN(c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)c1ccc(OCC(=O)O)cc1 29131709 GNGADZVNXINKNW-DEOSSOPVSA-N 454.954 4.437 0 1 JIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CNC(=O)[C@H]1CCCCN1C 40393103 LLRYWSSZZNXGSL-HXUWFJFHSA-N 457.937 4.275 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 56874758 LLFIMDUWAVPJEJ-QYYFWSHXSA-N 464.687 4.419 0 1 JIAF in-vitro O[C@@H]1CCN(c2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1 72172035 XICAKLOQVWILJT-FGZHOGPDSA-N 462.375 4.110 0 1 JIAF CCOC(=O)C1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccc(Br)cc2)C1 84712752 RZDKWSKABPGJEG-UHFFFAOYSA-N 480.156 4.488 0 1 JIAF CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)[C@H](O)[C@@]21C 95607140 OGNWUAHMYGXINC-ITHJLQSDSA-N 475.564 4.356 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1 95875053 DURNFEIZIYTKLU-GTNKKZTPSA-N 494.632 4.415 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(C4CCC4)[C@@H]4CCOC4)c(OC)nn23)c(OC)c1 96172601 HHMPHZBYBQVDLL-QGZVFWFLSA-N 473.595 4.383 0 1 JIAF Cn1c(N2CCO[C@@H](c3ccc(NC(=O)C4CCCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113090348 BBWAGXFSWDPRFS-XMMPIXPASA-N 491.567 4.078 0 1 JIAF Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)nc(C)n1 115624373 PXHAXXVTAUQYRY-UHFFFAOYSA-N 494.360 4.163 0 1 JIAF CC1CCN(C(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 115894890 LRIXCDZHMGDDCY-HXUWFJFHSA-N 484.449 4.114 0 1 JIAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1 116251947 PTIUMPLMKWFQCQ-HSZRJFAPSA-N 455.297 4.174 0 1 JIAF CC#Cc1csc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)n1 140570668 MTBZAGNJZIZGCK-GMLZKYASSA-N 462.619 4.074 0 1 JIAF CC(C)(C)c1ccc(C(=O)OC2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 202176106 FJQWBNCMFUBQOP-HHHXNRCGSA-N 498.574 4.063 0 1 JIAF Cc1nnc2c(NC3CCN(C)CC3)nc(-c3nc4ccccc4n3Cc3ccccc3)cn12 209367115 SJLGONPWSYKHIB-UHFFFAOYSA-N 452.566 4.004 0 1 JIAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCCCC(=O)O)c2)c1 211107659 APHHQOPJGIWFBS-UHFFFAOYSA-N 494.495 4.358 0 1 JIAF O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 261086462 CQUFCEROSHHDTD-YMPZKCBVSA-N 454.611 4.483 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299875712 DJKFPTVNMSQCOL-SQXWHWBNSA-N 459.949 4.057 0 1 JIAF CSc1sc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920083 LUMXZJBYNOCKMI-UHFFFAOYSA-N 465.043 4.252 0 1 JIAF CCOc1cc(/C=C\c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc(Br)c1OC 586978112 LQGFGORHZLAPFI-TWGQIWQCSA-N 480.384 4.153 0 1 JIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587000626 CPOTWSUUYQFOCN-VIFPVBQESA-N 459.657 4.463 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2c1 587019436 MYQXJMDDOJAUSU-UHFFFAOYSA-N 475.621 4.002 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587050278 XOFFWQXKNCNPIL-SREVYHEPSA-N 452.824 4.367 0 1 JIAF CCOC(=O)c1cc(C(=O)OCC)n(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)n1 587105041 LZBXKUMUFCABBJ-UHFFFAOYSA-N 455.470 4.044 0 1 JIAF Nc1ccc(N)c2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579786 QAKPBYNTTZDXDM-WNCULLNHSA-N 450.450 4.006 0 1 JIAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(CO)cc21 587610235 QCBNZZUJHFYVPQ-YWEHKCAJSA-N 450.446 4.334 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CC(=O)NC3CC3)c3ccccc23)N1 587758135 PTLJQKFFCVPJGM-ZLOXQWCVSA-N 456.359 4.445 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C[C@H]2COCCN2C(=O)OC(C)(C)C)N1 587758798 DPJMNFUYAURGRO-VWVPQACVSA-N 457.384 4.364 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1 587866493 LRQZAUKXONAGSD-UHFFFAOYSA-N 469.419 4.280 0 1 JIAF CC(C)CNc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O 653700480 IJQXLEZKLKKSOQ-RTWAWAEBSA-N 487.583 4.383 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)n1C 653728002 GOLAHDQVVNCLCU-LPHOPBHVSA-N 492.571 4.490 0 1 JIAF CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1OC 653859701 VTVFWBDKPBCURA-UHFFFAOYSA-N 466.409 4.343 0 1 JIAF COc1ccccc1N(CC(=O)Nc1cccc2ncccc12)S(=O)(=O)c1ccc(C)cc1 653912893 PWQCJEGIRZQWJJ-UHFFFAOYSA-N 461.543 4.386 0 1 JIAF COc1ccc2c(c1OC)[C@@](C(=O)Nc1ccc(F)c(F)c1)(c1cccn1C)N(C)[C@@H](C)C2 962615943 AQMXISSDWSRJRZ-ODCWNRFASA-N 455.505 4.079 0 1 JIAF CN1C(=O)C[C@H]2CN[C@H](c3c(Cl)c4cc(Br)ccc4oc3=O)c3cccc1c32 963031680 RFEGYQKHWOIGLG-FVINQWEUSA-N 459.727 4.352 0 1 JIAF Cc1cc2c(cc1O)[C@]1(C[C@H](C)CC(=O)[C@H]1CC(=O)c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963492494 RJPKMUWFCVFHDB-INHWARDXSA-N 455.938 4.036 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@H](CCCc1cc[n+](Cc3cccc(Cl)c3)cc1C(N)=O)C2 1857538164 DJCQONAUVUTOGR-LJQANCHMSA-O 479.984 4.170 0 1 JIAF CC(C)CNc1nccc(=NCCN[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)[nH]1 1857539287 KRJZEFVBLDOBEW-LJQANCHMSA-N 457.420 4.289 0 1 JIAF COc1ccc(-c2ccc3c(C)nc4c(nnn4-c4cc(OC)c(OC)c(OC)c4)c3n2)cc1 1857576402 BAOCSNBPDOOMKU-UHFFFAOYSA-N 457.490 4.374 0 1 JIAF CCCc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1 1857605505 BQHITKOKXSMSAR-AWEZNQCLSA-N 460.456 4.487 0 1 JIAF C[C@@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356812056 BHWXBRBFQBOUAF-CJWQIRMPSA-N 489.697 4.469 0 1 JIAF CCOC(=O)N1C(=O)C[C@](Sc2ccc(OC)cc2)(C(=O)N2CCCC2)[C@H]1c1ccc(OC)cc1 203469894 PHUORZJAQPLXHC-ZEQKJWHPSA-N 498.601 4.287 0 3 JIAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1cccc(Cl)c1S)CC(C)C 1888305 WYFRLJPNDHFRKY-RXVVDRJESA-N 463.043 4.316 0 1 JIAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NCc1ccc(Cl)cc1 3989329 PXLJHQVPKCBLFJ-PMACEKPBSA-N 467.919 4.306 0 1 JIAF COC(=O)CCCC=C(c1cc(F)c(OC)c(C(=O)OC)c1)c1cc(F)c(OC)c(C(=O)OC)c1 6009985 FWLIBLPXBNVZCW-UHFFFAOYSA-N 492.471 4.330 0 1 JIAF CC(=O)Nc1nc2c(Oc3cc(N4CCN(Cc5ccccc5)CC4)ncn3)cccc2s1 14974174 FNDZZTHNIWOHSS-UHFFFAOYSA-N 460.563 4.159 0 1 JIAF COc1cc(C2=NN(C(=O)COc3cccc4ccccc34)[C@@H]3CCC[C@@H]23)c(C)cc1OCC(=O)O 40567189 AXFSDLFEXBSRTF-IFMALSPDSA-N 488.540 4.414 0 1 JIAF CC(=O)c1cc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)cc2)cs1 43074891 FDAQWQWOSZFZOO-KRWDZBQOSA-N 460.555 4.174 0 1 JIAF Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCCCNS(C)(=O)=O)cc4)s3)nc12 45202927 FSXJRBNNVSFHIP-UHFFFAOYSA-N 454.621 4.296 0 1 JIAF O=C(Nc1nc2c(s1)CCC2)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 49803852 MKIYWNHKYDNDGI-LJQANCHMSA-N 460.621 4.107 0 1 JIAF CCC1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)NCC(=O)N1CCOCC1 72114498 PFHTXTWMEDAQPH-XZOQPEGZSA-N 489.403 4.468 0 1 JIAF COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(C(F)(F)F)cc4)nn23)cc1 72124493 AOWMFZKPFZJQQU-UHFFFAOYSA-N 482.426 4.349 0 1 JIAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144144 FEANCBLHHXFIQT-UHFFFAOYSA-N 456.587 4.134 0 1 JIAF CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 96921497 WXFIORCYJVWOGK-DEOSSOPVSA-N 480.634 4.229 0 1 JIAF O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)NC3CCCC3)s2)nn1 169698300 JHZFRIYSULUXQK-UHFFFAOYSA-N 479.610 4.139 0 1 JIAF O=C(O)CCCCCCCOc1ccc(NC(=O)[C@@H]2C(=O)CN(c3ccc(Cl)cc3)C2=O)cc1 169717301 VNHAIWMQUUZVKP-QHCPKHFHSA-N 486.952 4.315 0 1 JIAF Cc1cc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc2o1 200530429 BDZSWGJDARTUHN-UHFFFAOYSA-N 482.924 4.016 0 1 JIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)C1 205483010 YGLTVAQYECUEPG-YHHQOTJZSA-N 496.673 4.121 0 1 JIAF CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)nc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 253908034 WRKQTFCCJAMNGR-WGSAOQKQSA-N 457.586 4.158 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CNc1ccc(C)cc1 299831772 FIRMPVCZPJVLGJ-NDEPHWFRSA-N 467.525 4.000 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 586956420 KFLNVXCGXAROGN-UHFFFAOYSA-N 474.464 4.404 0 1 JIAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586958362 IXQMDTYVJBMXEP-QFIPXVFZSA-N 450.545 4.309 0 1 JIAF CCOc1cc2oc(=O)c(-c3nc4cc(C(=O)OC)c(OC)cc4[nH]3)cc2cc1Br 586998403 IRNLVARZRJMZLR-UHFFFAOYSA-N 473.279 4.293 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2c(Br)ccnc2[nH]1 587107897 NIHQNIXVOANAGO-GFCCVEGCSA-N 475.290 4.265 0 1 JIAF COc1cccc2nc(-c3ccc(I)c(I)c3)[nH]c12 587179401 VBXADXIIRWWULE-UHFFFAOYSA-N 476.055 4.448 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587217388 CENDYHJUUUMODV-NQIIRXRSSA-N 467.526 4.376 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587221609 WYPGDKKHLNWPSJ-LJQANCHMSA-N 487.578 4.056 0 1 JIAF CCOC(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361620 ZUGSFIKYHFPWDP-AZGAKELHSA-N 464.445 4.468 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2)cc1 587531191 GMFFQSLMFALFPZ-RUZDIDTESA-N 452.576 4.129 0 1 JIAF Cc1cccn2c(=O)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCSCC3)nc12 587539691 XLVXOZULCOGKTM-OAQYLSRUSA-N 461.587 4.141 0 1 JIAF CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581743 MFNQANZBWHWQRL-OFVILXPXSA-N 456.454 4.458 0 1 JIAF Nc1c(C(=O)O)ccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587582268 ZGUPKASBRUTUDY-SKCUWOTOSA-N 479.444 4.122 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(Cl)cc12 587699060 PEOJAVBGVRRLBW-CFMSYZGJSA-N 451.723 4.438 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587791874 IYQMQJPHBHISJK-YTEVENLXSA-N 482.346 4.473 0 1 JIAF COc1ccc(OC)c([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587808709 QOPVBOWZGZDDJR-GTJPDFRWSA-N 452.320 4.248 0 1 JIAF CC(=O)C[C@@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811989 OVAIEWLYARDXCF-MYODQAERSA-N 492.341 4.196 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)o2)cc1 587837989 APQZDQMEUZAHHR-XUSGNXJCSA-N 479.371 4.380 0 1 JIAF CC(C)c1nn(C)c2c1[C@]1(CC(=O)[C@@H](n3cncn3)[C@@H](c3ccc(Cl)cc3Cl)C1)NCC2 962915054 FRFGUORRQZEEOC-XARZLDAJSA-N 473.408 4.171 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](Cc1ccccc1)[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963230078 LIGWDZCDMWIFEP-GKVQRAMASA-N 461.562 4.258 0 1 JIAF Cc1c(O)ccc2c1[C@@](c1ccccc1F)(c1c(C)c(C=O)c3ccccn13)N[C@H](C(=O)O)C2 963529794 YNFMAFKPZMKPLF-IDISGSTGSA-N 458.489 4.104 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1ccc(NC(=N)N)cc1 963862951 KWXVWENVZRJURQ-KBMIEXCESA-N 452.555 4.200 0 1 JIAF C[C@H](C(=O)N[C@@H]1C[C@H]1C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772597469 NJWPIAOOGONLIJ-BTRLWZOWSA-N 471.548 4.401 0 1 JIAF CC(=O)N1CCC(c2nc3ccccc3n2CCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1 1857600010 TYHZAAMOLGFUIM-PCGJDWNTSA-N 450.627 4.483 0 1 JIAF O=S(=O)(Nc1cc(C2(C(F)(F)F)CC2)ccc1O)c1cc(Br)ccc1O 1857615645 UFMQRARCXUCJDI-UHFFFAOYSA-N 452.248 4.255 0 1 JIAF CC1(C)O[C@H]2O[C@H](CNCCCCCCCCN=c3c4c([nH]c5ccccc35)CCCC4)[C@H](O)[C@H]2O1 1857654299 VODYWRFVVQVYTG-KCPYNUOSSA-N 497.680 4.115 0 1 JIAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CCC(=O)CCC[C@H](C)CC=C[C@H]3[C@H]1O 2356327999 MUWRTUOAFXGGOC-FCNWTFTBSA-N 479.617 4.068 0 1 JIAF C[C@@H]1C2=C3C=C[C@H]4[C@](C)(CC[C@H]5[C@@](C)(CO)C(=O)CC[C@]54C)[C@]3(C)C[C@H](O)[C@@]2(CO)CC[C@H]1CO 2356521313 RTTKAJBMTZQUIO-DQDBTAGISA-N 486.693 4.041 0 1 JIAF CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H](O)C[C@@H]2[C@@H](C)CCCC(C)C 2356543017 JHOOMRTVCYMNBF-MOENZSMTSA-N 494.713 4.068 0 1 JIAF CCCCN(CCCC)CCCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2 8588905 AOFHVFPGYSNPSW-UHFFFAOYSA-N 497.684 4.195 0 3 JIAF COc1cc(OC)c2ccc(=O)oc2c1[C@H](CC(=O)N1CCC[C@H](C)C1)c1ccc2c(c1)OCO2 13661367 XTGFNCTVJWOJHT-QFBILLFUSA-N 479.529 4.319 0 3 JIAF CSCC[C@H](C(=O)NCc1ccccc1)n1c(C2CCN(C(C)=O)CC2)nc2ccccc21 95599253 NHOWMEKCAWTVSU-XMMPIXPASA-N 464.635 4.373 0 3 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 790121 FGDRNMOONHFXFR-DLIOIREYSA-N 476.495 4.354 0 1 JIAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCN2CCCC2)cc1 13490293 QYEHSHNAGORASG-SANMLTNESA-N 496.652 4.030 0 1 JIAF C/C=C(/C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]21C 14782166 WAJCGTCCWFRXDF-VGIOJMMYSA-N 478.607 4.325 0 1 JIAF endogenous,in-man COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2C(F)(F)F)cc1 26381883 NIOGKTQQSAUMBL-QHCPKHFHSA-N 491.554 4.422 0 1 JIAF OCC1(N2CCN([C@H]3CCc4ccc(OCc5noc(-c6ccccc6F)n5)cc43)CC2)CCCC1 28880919 WGLVWBKDRXWYBN-VWLOTQADSA-N 492.595 4.365 0 1 JIAF COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1OC1CCCC1 35972120 SPQJQLMNHCRQEE-HHHXNRCGSA-N 456.546 4.319 0 1 JIAF CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 40894640 BZHUCSYAEOOMGB-DEOSSOPVSA-N 455.514 4.324 0 1 JIAF CN(C)C(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 43151870 CBGJLAOTFNDRDC-UHFFFAOYSA-N 451.954 4.045 0 1 JIAF Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCOCC1 45298884 GRPRWWMTSFYUBX-UHFFFAOYSA-N 491.926 4.374 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NO[C@@](CO)(c2ccccc2)C1 45320495 OZOCKEMYJZNKNQ-VIZSFHNOSA-N 462.468 4.282 0 1 JIAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC(CCN(C)C)CC3)cc2c1=O 58583133 JBVKIZVWNUYJTQ-UHFFFAOYSA-N 498.071 4.114 0 1 JIAF COc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1OC(F)(F)F 73165625 VOIHOMUMPPVYHI-UHFFFAOYSA-N 477.395 4.065 0 1 JIAF O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N[C@H](c1ccncc1)c1ccc(F)cc1 73224338 NNKMOTYRUOEJOI-VWLOTQADSA-N 486.551 4.141 0 1 JIAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82219629 KZZOQTKWCWVSKW-RFLWCCGPSA-N 480.605 4.156 0 1 JIAF CNC(=O)C1CCN(c2ccc(-c3nc4snc(C5CCCCC5)c4c(=O)[nH]3)c(OC)c2)CC1 84633657 PQPPXPRVWTWIRI-UHFFFAOYSA-N 481.622 4.065 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95701117 JOIZGMIMTXHCGU-OSWQYVSFSA-N 497.611 4.147 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCc2ccccc2-c2ccccc2C1=O 95872681 KEOFNYFHDQHRAV-WENCSYSZSA-N 473.617 4.239 0 1 JIAF COCC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N/C=C1\C(C)=Nc2ccccc21 100587292 DQNWXIHPUZCDOM-FLIHAPIVSA-N 480.590 4.480 0 1 JIAF CNc1ccc(-c2nc(=O)n([C@H](C)C[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131440 QGNMSXUYMPGHQV-DNVCBOLYSA-N 485.548 4.172 0 1 JIAF COc1ccc(Br)cc1[C@H]1C2=C(O)CCCC2=NC(C)=C1C(=O)N1CCOCC1 103539908 GNBXBZVDISRXJS-HXUWFJFHSA-N 461.356 4.125 0 1 JIAF COC(=O)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1 103621649 NARDVDFRRRGFGH-UHFFFAOYSA-N 470.433 4.277 0 1 JIAF CC[C@@H]1CC[C@H](C)N(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)C1 138736008 SWJQCCKUNZCLBV-SLFFLAALSA-N 491.636 4.433 0 1 JIAF O=C(O)C[C@@H]1COC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1 169195180 GXUZUPUMLJASRP-AWEZNQCLSA-N 460.456 4.494 0 1 JIAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4ccns4)cc3)C2)ccn1 169709398 FWAMXYGNEYOYJR-UWJYYQICSA-N 452.580 4.474 0 1 JIAF CCC(CC)[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 205163259 QOSWTKQCJJCHLE-RWCIVJTCSA-N 490.648 4.143 0 1 JIAF CC1=C(C)[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)COC1=O 255214785 HFMBAYBZPWMHIG-FUCPSRGTSA-N 456.623 4.462 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299874447 BKEBUXBLSJCIJF-GZGNHOFSSA-N 481.955 4.487 0 1 JIAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 586922066 PQWJTGAHANHIEB-UHFFFAOYSA-N 490.006 4.402 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cccc(OC(F)(F)F)c4[nH]3)cccc12 586941093 FELUBVVEPHVDSL-UHFFFAOYSA-N 464.469 4.159 0 1 JIAF Cc1cc(Br)c2[nH]c(-c3sccc3S(=O)(=O)NCc3ccco3)nc2c1 586946053 QJCNRPVTSYSTIP-UHFFFAOYSA-N 452.355 4.434 0 1 JIAF CN1CCN(c2ccc3nc(CCc4nnc(-c5cc(F)ccc5Br)o4)[nH]c3c2)CC1 587157191 IKZUAGTZPXDOGP-UHFFFAOYSA-N 485.361 4.052 0 1 JIAF N[C@@H](N=O)c1ccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587204944 VNDWZYHKWLGGBI-UPVQGACJSA-N 487.516 4.388 0 1 JIAF COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587407618 DDQVSXQWXQTZGQ-FTJBHMTQSA-N 461.470 4.021 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc(F)cc1)(C1CCN(C(=O)C(F)(F)F)CC1)[C@@H](C2)C3=O 587420261 JKIBPBYOOVGBLK-FDDCHVKYSA-N 463.427 4.278 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1nc(Br)cnc1Br 587548732 VMNDNATWVPLKPI-SUMWQHHRSA-N 478.096 4.410 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(F)cc(Br)cc12 587572144 SZVHWAIDIVZJDE-IERDGZPVSA-N 456.223 4.103 0 1 JIAF C[C@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606107 GNSKWMSNXYZXHZ-RCZVLFRGSA-N 461.495 4.308 0 1 JIAF CCOC(=O)c1cnc(-n2nc(-c3ccc(OCC)c(OCC)c3)c3ccccc3c2=O)nc1C 587669386 LJSDUSYYZFQSQT-UHFFFAOYSA-N 474.517 4.125 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3c(c2)CCC(=O)N3)N1 587800069 ZVFGOMUSNBFHHB-YTEVENLXSA-N 461.331 4.116 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587839732 IBMBQVWIWBDDGZ-QKKBWIMNSA-N 469.420 4.464 0 1 JIAF COc1c(C(=O)NCCN(C)C)cccc1-c1cc2c(=N[C@H](C)c3ccccc3)nc[nH]c2s1 653697826 NRGHKVNPTSPJAS-QGZVFWFLSA-N 475.618 4.253 0 1 JIAF COc1c([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc(I)c1F 962764329 LQDXXVWQHNLACN-UKRRQHHQSA-N 479.211 4.174 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](Cc2cccc3ccccc23)(C(=O)O)N1 962926695 TZQVAWBQWHSVFW-LBNVMWSVSA-N 469.493 4.459 0 1 JIAF CCN1C(=O)[C@H]([C@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)C(=O)c2ccccc21 962957025 MOBPPXFYYYFUNY-ZJSXRUAMSA-N 472.507 4.438 0 1 JIAF Cc1cccc([C@]2(c3ccccc3CN3CCC4(CC3)OCCO4)NCCc3c(C(=O)O)cccc32)c1 963120341 GOCRVDJSBFGRIS-WJOKGBTCSA-N 498.623 4.470 0 1 JIAF COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(F)cc3)nn2)cc1 1772608259 ABXBSGYCRIVRRY-UHFFFAOYSA-N 482.519 4.257 0 1 JIAF Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cccnn4)cc(Cl)cc32)cc(C)c1F 1857761799 KTJJDWNZPGHEHD-UHFFFAOYSA-N 450.949 4.361 0 1 JIAF CC[C@@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)N[C@@H](C)COC)cn21 1857768922 SUIRTQWJCARYKC-GHTZIAJQSA-N 476.573 4.375 0 1 JIAF CC1=C[C@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356301178 WYKALLVNGSXHLU-NXCFDTQHSA-N 474.649 4.405 0 1 JIAF CC(=O)O[C@@H]1[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(C)=C3C2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 2356330944 DKBVAGXUMFWZAV-ZXVROGCKSA-N 480.598 4.240 0 1 JIAF CC(C)(O)[C@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356421351 GZMYDRXMKKTTGL-UBAXUHHRSA-N 490.725 4.437 0 1 JIAF CCO[C@@H]1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O 3831572 ULLNJSBQMBKOJH-MYIRVZICSA-N 478.585 4.496 0 1 JIAF C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@@H](C)N1C 13796065 NGPIPKTZYKYXSN-GASCZTMLSA-N 493.530 4.311 0 1 JIAF COC(=O)[C@H](C(=O)C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2nc1O 17216089 ITBXDEYYSLVXDZ-KRWDZBQOSA-N 469.925 4.059 0 1 JIAF CCO/C(O)=C1\C(COC[C@H](C)O)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 26481102 CFYZFWNSEURLTF-HKTYMBFCSA-N 458.338 4.182 0 1 JIAF Cn1ccnc1S(=O)(=O)Cc1cccc([C@@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 27311163 IOCFUHVKNYICNS-QFIPXVFZSA-N 482.602 4.254 0 1 JIAF CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 29041323 WXVGRYVQNLPYBE-MRXNPFEDSA-N 470.508 4.424 0 1 JIAF COC(=O)[C@@H]1C[C@H](OCOC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 29131376 CWFMTHRKTLKOGU-PEVIRZATSA-N 476.566 4.226 0 1 JIAF in-vivo CCCN(CCC)C(=O)Cc1c(-c2ccc(OC(=O)CN)cc2)nc2c(Cl)cc(Cl)cn12 40940015 QCGZWEYQCXTNCA-UHFFFAOYSA-N 477.392 4.363 0 1 JIAF CCOC(=O)c1sc2[nH]c(=O)n(C/C=C/c3ccc(OC)cc3)c(=O)c2c1CCc1ccccc1 73314760 SVGFHQCWNHMPIK-JXMROGBWSA-N 490.581 4.435 0 1 JIAF COC(=O)c1ccc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)ccc2c1 95593193 DATGOSDUXLFFBA-UHFFFAOYSA-N 480.586 4.283 0 1 JIAF CC(C)OC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95678767 JTQSYHMCCHKQKK-ZYLNGJIFSA-N 468.594 4.188 0 1 JIAF O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95873616 PMMZXIZMKPITAD-CJZYCMMQSA-N 467.613 4.246 0 1 JIAF O=C(c1ccccc1)n1nc(-c2ccccc2)c2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2 96285320 FQFVGWBMYCJPGB-UHFFFAOYSA-N 461.518 4.125 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](C(=O)NC)CC4)nc3cc2Cl)CC1 100423430 DJYBISQALHOGEU-FVUUGDKNSA-N 450.052 4.145 0 1 JIAF CC1=C(CC(=O)OCCCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 103225349 XJJDEARDTLPIME-BKUYFWCQSA-N 489.521 4.479 0 1 JIAF COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1CCCC[C@H]1C(=O)NCc1cccc(Cl)c1F 148331737 VWLUFDFQVJGJFJ-QHCPKHFHSA-N 499.970 4.343 0 1 JIAF CN1C(=O)C[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3cccnc3F)cc12 203800925 IXOOHWPMALLLJD-AREMUKBSSA-N 484.466 4.010 0 1 JIAF COc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@H](C)C4CC4)nc3c2)[C@H]2CCCN2)cc1F 207540319 KLXOIEADLOCBLO-FVFQAYNVSA-N 463.557 4.211 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cnn(-c3cccc(C(=O)O)c3)c1)(c1ccccc1O)O2 587392694 VVWMYHSCAIWWLA-AREMUKBSSA-N 455.470 4.076 0 1 JIAF CN(C)CCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587495898 GSNHEOQMBGMODH-DEOSSOPVSA-N 469.379 4.097 0 1 JIAF COC(=O)C[C@@]1(c2cncc(Br)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587678354 CJMOZTYLFAFNBZ-YPMLDQLKSA-N 472.152 4.087 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587802140 KDGPYOIBLCJCMB-IPQOISQHSA-N 461.331 4.419 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)NCc3ccco3)cc2)N1 587842377 UVTPQXQMHXHBFK-PEBXRYMYSA-N 493.398 4.457 0 1 JIAF CN1CC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)C1 653863960 MCFSINLSBPSPNV-JTQLQIEISA-N 478.785 4.474 0 1 JIAF CC(C)c1nn(C)c2c1[C@](CSc1nc(O)cc(C(F)(F)F)n1)(c1ccccc1)NCC2 962914194 DDIJURMYENXNJZ-NRFANRHFSA-N 463.529 4.240 0 1 JIAF Cc1c(O[C@H](C)[C@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)ccc2c3c(c(=O)oc12)CCC3 962924161 NNJJAZSBPGKKKK-UULLZXFKSA-N 460.574 4.120 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962482 VWVGTEGDILDOFJ-VWLOTQADSA-N 475.507 4.431 0 1 JIAF CCOC(=O)[C@@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@@]1(C)NCCc2c1sc(C)c2C 963006917 FRXNTTUZJGZRKI-YKSBVNFPSA-N 497.646 4.456 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1c(C(F)(F)F)nn(C)c1O 963841127 HRUPMTJVJMRHPK-DYVFJYSZSA-N 469.460 4.179 0 1 JIAF CCN(c1cc(OC)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)[C@H]1CC[C@H](N(C)C)CC1 1772615310 NGIVICXDCWNFNK-MEMLXQNLSA-N 468.642 4.350 0 1 JIAF C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6n[nH]cc56)c(Cl)cc34)OC[C@@H]2C1 1857555298 WVMYEIUNCJOMQJ-HNNXBMFYSA-N 459.937 4.336 0 1 JIAF COc1cccc(-n2c(S)nnc2-c2ccc(-c3nnc(S)n3-c3cccc(OC)c3)nc2)c1 1857573764 SAKDXGPEQIMGCY-UHFFFAOYSA-N 489.586 4.172 0 1 JIAF CC(=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@H]2[C@]12OC(=O)C(C)=C2O)CCCC1=CCN(CC(=O)O)C1=O 2356406830 HWCCEEZYJXPUHS-NKYSCRSNSA-N 469.578 4.322 0 1 JIAF COC(=O)C[C@H]1[C@]2(C)[C@@H](O)CC[C@@]3(C)CO[C@H]([C@H]23)[C@H]2O[C@H]3C[C@@H](c4ccco4)C(C)=C3[C@]21C 2356414341 JHLMVSCVZOQCKM-VFOZYTKYSA-N 456.579 4.232 0 1 JIAF Cc1c(C(=O)NC[C@H]2COc3ccccc3O2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12 8680450 ZTOQBZKRTGMFIF-IBGZPJMESA-N 498.601 4.264 0 3 JIAF aggregator COc1cc(OC)c2ccc(=O)oc2c1[C@@H](CC(=O)N1CCC[C@@H](C)C1)c1ccc2c(c1)OCO2 13661359 XTGFNCTVJWOJHT-APWZRJJASA-N 479.529 4.319 0 3 JIAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4cccc(-c5ccccc5)c34)[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 199739623 ZQYALACZIUBEMH-CFZKCAPKSA-N 483.568 4.395 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCc1ccccc1N 771540 NDTKJJOQNFGXQA-AZGAKELHSA-N 459.546 4.474 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1 773001 RZZZDFMFBKZRMQ-UPVQGACJSA-N 465.937 4.348 0 1 JIAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1OC 4055612 GSCXCFCDFNFBIN-ICSRJNTNSA-N 481.774 4.356 0 1 JIAF O=C(O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 13489956 XXVFVJMQSVMFRI-UHFFFAOYSA-N 466.969 4.187 0 1 JIAF CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1-c1ccccc1 13611146 KMMZRKJPMPMXAM-UHFFFAOYSA-N 452.532 4.335 0 1 JIAF CC(C)(C)c1cc(CCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc(C(C)(C)C)c1O 28461776 ZNQKBVHIJURCOJ-UHFFFAOYSA-N 488.606 4.453 0 1 JIAF Cc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc(C(F)(F)F)cc12 28951865 GANCHOGAIVNPIU-ZUOKHONESA-N 451.399 4.382 0 1 JIAF CN(C)[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21 35834641 DBFTVRMJVISJEX-ZEQRLZLVSA-N 484.021 4.126 0 1 JIAF in-vitro CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCN(Cc2ccc(C(=O)O)cc2)C1 40933215 HOCMQHWZEDLVLB-QHCPKHFHSA-N 459.546 4.322 0 1 JIAF Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(c3ccnc(Cl)c3)CC2)C[C@@H]1C 45193032 OXQMPLZLCYQPAL-LNXUECGXSA-N 455.046 4.326 0 1 JIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(N2CCCC2)cc1 73221178 MJWFHKAAYYXAGT-UHFFFAOYSA-N 478.549 4.478 0 1 JIAF CCCCOCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3OCC)n2)C1 82069698 OVEFTQRBCMYQRT-GOSISDBHSA-N 460.596 4.421 0 1 JIAF COc1cc2nc(NCC(C)(C)CNC(=O)c3ccoc3)nc(NCCCOC(C)C)c2cc1OC 82119447 VWIARVLFDBJEME-UHFFFAOYSA-N 499.612 4.335 0 1 JIAF CC[C@@H](C)Nc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144529 VSUXMWNHWXRFOW-MRXNPFEDSA-N 482.556 4.491 0 1 JIAF CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1Cl 84652406 WXQAJVSEPCGUDJ-UBFVSLLYSA-N 496.051 4.062 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95700014 BWPDTACRMIDUAX-RLSLOFABSA-N 488.588 4.133 0 1 JIAF CN1CCC(c2ccc(Cc3nc4c(NCc5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1 96169663 FYCCMWZUVOCPRU-UHFFFAOYSA-N 489.645 4.145 0 1 JIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(CCO2)C1 96935097 FGIYTHLMQBFNBW-UHFFFAOYSA-N 458.921 4.418 0 1 JIAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1)c1cccnc1 100071364 KYNADVPWOIATEI-TYKWCNGQSA-N 496.599 4.150 0 1 JIAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cn[nH]c5)s4)c3)cc2C1 113584376 WGPGCFXWIDVUNR-UHFFFAOYSA-N 471.586 4.308 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCN(C(C)C)CC4)cc3)oc2c1 169043121 MFCLDIOFEMLYNR-HXUWFJFHSA-N 489.620 4.150 0 1 JIAF Cc1ccc(OCCN2CCC[C@@H](COC(=O)c3ccccc3-n3c(O)cc(C)c3O)C2)cc1 169729217 YSROKFBCZZBXPH-OAQYLSRUSA-N 464.562 4.453 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)NCCc1ccccc1 206851276 KUXPQOHDPFBWPT-NRFANRHFSA-N 471.966 4.160 0 1 JIAF Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2cncnc2)CC1 219777267 QABWGDMMZLJSRS-UHFFFAOYSA-N 498.488 4.458 0 1 JIAF CCCCCCC(=O)[C@@H]1C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 253637413 IGWSACAMCHLYDB-NDGTWNFTSA-N 451.607 4.479 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299887032 YEYHFNDNGNZLOL-ZRRKCSAHSA-N 496.611 4.296 0 1 JIAF CCCCCOc1cc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2cc1Br 586928838 LARHVBYCPWKPBJ-UHFFFAOYSA-N 467.389 4.110 0 1 JIAF CCOC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959982 MAWAKNHGGBISIN-XGRCMKMKSA-N 453.564 4.434 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1 587110415 VMXWFQOKRBEQDO-UHFFFAOYSA-N 451.392 4.442 0 1 JIAF CN(C)C(=O)c1ccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2c1 587130757 PRFBJISMJLGMCC-UHFFFAOYSA-N 462.460 4.482 0 1 JIAF COC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1OC 587167064 GZYIWEQGJBIJDK-UHFFFAOYSA-N 461.496 4.027 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(I)cnc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239181 IWXLBIVUJONTNA-SIFORAMQSA-N 498.365 4.118 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 587536779 WJNHLZNMUCZFEG-RRPNLBNLSA-N 458.466 4.403 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(N2CCN(CC(F)(F)F)CC2)s1 587550997 WYBCFLNFJNPAGC-NQIIRXRSSA-N 491.491 4.236 0 1 JIAF C[C@]12CC[C@H]3[C@@](C)(CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO 587561362 PZGNCLKKUBYEJG-SUMYGZTCSA-N 463.578 4.186 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587582906 PDOKDFDSVLUSBU-XAJLNHFYSA-N 457.482 4.250 0 1 JIAF CC(C)(C)OC(=O)N1CCO[C@H]([C@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587583142 QWCAADDFGVDARM-UZINWLIJSA-N 467.518 4.139 0 1 JIAF COC(=O)C[C@@]1(c2cncc(Br)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587678348 CJMOZTYLFAFNBZ-MGNBDDOMSA-N 472.152 4.087 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807277 KSCCTCPGMBOPPL-WHEQGISXSA-N 464.331 4.162 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3CCC(OC[C@H](C)OC)CC3)[nH]c2c1 587951574 HIMCMPDZNJPPMA-AOCRQIFASA-N 473.595 4.450 0 1 JIAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2c(Br)ccnc2Br)N1 962626021 DMMYSHRHUDRZEZ-YPMHNXCESA-N 496.077 4.194 0 1 JIAF COc1cc2c(cc1OC)[C@]1(CN3CCC[C@H]1C3)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678824 SBNGIPZIRMYVSW-YADARESESA-N 460.496 4.342 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](CC1CC1)[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962719250 SWFJSUXXNVBUGP-IGNZVWTISA-N 460.468 4.426 0 1 JIAF CCOC(=O)CCC[C@@]1(c2cc(C)c(OC)c(C)c2)NCCc2ccc(C(=O)N(C)C)cc21 962927149 DXHXDNXSFNCDTH-MHZLTWQESA-N 452.595 4.137 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2coc3c(Br)cc(Cl)cc3c2=O)N1 963224015 IAXDLOFTJKQQOL-MOPGFXCFSA-N 485.721 4.445 0 1 JIAF Cc1ccc([C@@]2(CC3C(=O)CC(C)(C)CC3=O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227179 MUBBVQUXIAIAOC-FUFSCUOVSA-N 470.569 4.350 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nc3c(cc2Cl)OCCO3)N1C(=O)c1ccccc1 963474095 UPHIPZPPIPLSJJ-CVDCTZTESA-N 489.915 4.229 0 1 JIAF COc1cc(Cn2cc(COc3cccc(/C=C4/C(=O)Nc5ccccc54)c3)nn2)cc(OC)c1 1772595742 RILGARRVJXAZEZ-DHRITJCHSA-N 468.513 4.415 0 1 JIAF CCN(C)C(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772640815 AUJIIDNXELMEBH-LRXVAGHRSA-N 459.537 4.355 0 1 JIAF CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1ccc(Nc3ncc(NC4CCC4)c(C(F)(F)F)n3)cc12 1857573853 WIUBGKOFXQCZTI-MOPGFXCFSA-N 474.487 4.058 0 1 JIAF COc1ccc2cc(-c3ccc([C@@]4(OCCCO[N+](=O)[O-])CN(C)CCO4)cc3)ccc2c1 1857584582 NLSVQODRZVWGSL-RUZDIDTESA-N 452.507 4.245 0 1 JIAF O=C(c1ccnc(Nc2nc3cc(Nc4ccc(F)c(F)c4)ncc3[nH]2)c1)N1CCN(C2CC2)CC1 1857598453 INXMNSHQQJGJJJ-UHFFFAOYSA-N 490.518 4.039 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccc(OC)cc4)nn3)cc2)c1C(F)(F)F 1857629538 SUMMSEHQHTWADE-UHFFFAOYSA-N 457.412 4.324 0 1 JIAF CCc1cc(O)c(OC)cc1CCC(=O)[C@@H]1CC[C@H](CC[C@@H]2CN[C@@H]3CC(=O)CC[C@@H]3C2)C[C@@H]1O 2356377844 NGTQQHAAFKOMCP-DLANSJNBSA-N 485.665 4.370 0 1 JIAF COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)c1 2356670982 KEKPWUFWEMJLKP-SACAOSOOSA-N 465.546 4.341 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@H](C)C(=O)CCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(CO)CC[C@H](O)C[C@]12O 2356795679 MIWIXDBRTYAMML-ANMLDQLDSA-N 492.697 4.277 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)C[C@H](O)[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@@]4(C)O)[C@]1(C)CC3 2356849710 PLVSKJDNJZGZKR-AMMDCKFESA-N 496.644 4.401 0 1 JIAF CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(C[C@@H]2SC(=O)NC2=O)ccc1OC 1486498 VPKVBEKMKTYTGK-SFHVURJKSA-N 466.481 4.270 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4040169 ZESYXTZNXSNPIV-ISKFKSNPSA-N 472.992 4.239 0 1 JIAF COc1cc2c(cc1OCCN1CCOCC1)nc(Nc1c(C)cccc1Cl)c1cncn12 13860347 STQVCPJKSVZHHV-UHFFFAOYSA-N 467.957 4.308 0 1 JIAF COc1ccccc1Cc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1 26180829 PCZPCAVDDOCXEZ-UHFFFAOYSA-N 488.005 4.478 0 1 JIAF CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1 28959698 QGFKHRZNGAUKOW-LOSJGSFVSA-N 469.073 4.174 0 1 JIAF O=C(Nc1cccc2c1O[C@H](c1nn[nH]n1)CC2=O)c1ccc(OCc2ccc3ccccc3n2)cc1 29408876 VLYANKLUCCYJRH-DEOSSOPVSA-N 492.495 4.286 0 1 JIAF CCCC1(CCC)CC(=O)[C@H]([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 36139822 GSLZBEXVWFVTIG-KNQAVFIVSA-N 475.611 4.186 0 1 JIAF CCC(=O)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1 49112480 SSOREJZXANZCSA-UHFFFAOYSA-N 460.557 4.045 0 1 JIAF Cc1nc2nc(C(=O)N(C)CCc3ccccn3)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58574846 IIGXQPFTWGSNDP-UHFFFAOYSA-N 469.376 4.180 0 1 JIAF O=C(c1ccc(Cl)cc1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196148 FOVDRQJRFCSMDB-UHFFFAOYSA-N 464.875 4.406 0 1 JIAF Cc1ccccc1[C@@H](C(=O)NC1CCNCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1 95579248 KRRYVLQONAOZEE-VWLOTQADSA-N 465.594 4.381 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)O2 95699877 KBAXATUKCMCJRY-PBDKAQRYSA-N 489.616 4.109 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccc(F)cc5)cc4[C@H]32)cc1 95878703 PQJWBSIFBZYFSG-DFCKQENNSA-N 482.577 4.064 0 1 JIAF CCCCC/C=C/C=C/C(=O)OCC1=C[C@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 95910357 PDJLXCBLDTYKBP-RMXMPPIBSA-N 498.660 4.059 0 1 JIAF biogenic,in-vitro O=C(NCc1ccc(F)cc1)c1cnn2c1N[C@@H](c1ccc(OC3COC3)cc1)C[C@H]2C(F)(F)F 96922561 SNTHZAXNTONUKZ-RTWAWAEBSA-N 490.457 4.390 0 1 JIAF Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C1CC1)C2=O 103236932 BCLHNZKRVLWHLN-UHFFFAOYSA-N 483.933 4.395 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3cccc(Cl)c3)CCC1)NCC2 114980258 CEPIMKKGEACZNG-QHCPKHFHSA-N 463.043 4.357 0 1 JIAF Cc1nc(NCc2cc(OCC(=O)N(C)C)ccc2F)cc(-c2ccc3ncsc3c2)n1 141997608 GXYVMRVWXUXDGT-UHFFFAOYSA-N 451.527 4.280 0 1 JIAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)[C@H]2c2ccccc2OC)cc1 169694893 KIXSEVQCAAUYQM-ZEQRLZLVSA-N 497.507 4.218 0 1 JIAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 205482938 XMEZBFFOCRGWIY-TXNHNGTOSA-N 496.673 4.289 0 1 JIAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2CCC3(CCC3)CC2)cc1F 216239932 KYVSVCUQRCLMRO-UHFFFAOYSA-N 450.576 4.123 0 1 JIAF N#Cc1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1 217638126 YXPHBSDKUGZZHB-UHFFFAOYSA-N 486.894 4.048 0 1 JIAF C=Cc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1F 219084486 RWGJGBIESDXBGH-RUZDIDTESA-N 458.449 4.377 0 1 JIAF CCNC(=O)Nc1nc2cc(-c3cc(C)n(Cc4ccccn4)c(=O)c3)cc([C@H]3CCCO3)c2[nH]1 299840133 UPYCGNZBQJEZSJ-JOCHJYFZSA-N 472.549 4.136 0 1 JIAF CSc1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2c1 586933661 VQBJLTHUDYXFDC-UHFFFAOYSA-N 480.571 4.029 0 1 JIAF Cc1nc2[nH]c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2cc1Br 586935630 FOCGIXCKQNGIHI-HNNXBMFYSA-N 457.781 4.358 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Cl)cc(F)c3[nH]2)cc1 586952869 MVMOLWJEGRAFBB-KRWDZBQOSA-N 482.965 4.208 0 1 JIAF COCCCNc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587378791 WOALMZLFOSGSOF-RDPSFJRHSA-N 456.539 5.019 0 1 JIAF COc1cc2c3c(c1)O[C@@](C(=O)c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)[C@@H](C2)C3=O 587427380 DQCYOMBMOJRGRO-FIPFOOKPSA-N 456.542 4.353 0 1 JIAF Nc1ncc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cc1C(=O)O 587578743 XJLFEEJIDOGVDY-ZJSXRUAMSA-N 454.438 4.438 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587580881 JPJXATVVAYKRSM-ATIYNZHBSA-N 472.453 4.052 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(C(=O)O)c1N 587747287 PJPZBKQCMJCADG-YDGUKXNOSA-N 481.321 4.239 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)OC(C)(C)C)(Cc2ccncc2)N1 587756102 PXZUYVLTDHLPOF-JLCFBVMHSA-N 464.379 4.480 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)OC=C2OCc2ccccc2)N1 587830349 DWVZDIBUYUAPKM-XMHCIUCPSA-N 460.299 4.375 0 1 JIAF Cc1ccc(C)c(-c2n[nH]cc2[C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963132342 AHHQIUOJHWKWHB-MJGOQNOKSA-N 454.552 4.486 0 1 JIAF O=C(O)c1cccc2c1CCN[C@@]2(c1ccccc1Cl)c1ccccc1CN1CCOCC1 963132606 RAVPMYPLEORZQF-MHZLTWQESA-N 462.977 4.308 0 1 JIAF CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@]12c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963151443 SYILAMCOTDVVCR-URSPUVDMSA-N 481.615 4.300 0 1 JIAF CCOC(=O)C(C)(C)[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963168166 GDFVPTRWYGKNJB-LRDDRELGSA-N 461.786 4.305 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cnc(N(C)C)s1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963774138 FQHCGDQSKZKGBG-QHCPKHFHSA-N 490.585 4.065 0 1 JIAF O=C(NC[C@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CC1 1772639437 SGEZELHMEQVNFY-NRFANRHFSA-N 480.958 4.488 0 1 JIAF Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCCc3ccccc3)nc2n1 1857558314 STGMFCFEORJZCN-UHFFFAOYSA-N 459.623 4.263 0 1 JIAF COc1ccc2c(c1)CCCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4F)c3=O)noc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c1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4cccc(Cl)c4)nc(C)c3c2C)cc1 15942966 OVJWGQBKIOIERE-UHFFFAOYSA-N 463.969 4.257 0 3 JIAF Cc1ccc(NC(=O)N2CCC(c3nc4n(Cc5c(F)cccc5Cl)[nH]nc-4c(=O)n3)CC2)cc1 103741001 GTLWEFKOEWKQOF-UHFFFAOYSA-N 495.946 4.027 0 3 JIAF CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@@H](CC(=O)NCCCCc1ccccc1)C2 203472525 MORUGACHTCMFPQ-CUNXSJBXSA-N 452.595 4.145 0 3 JIAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccccc3)ccc(F)c12 1551503 KRGIRMCULSGOGZ-UHFFFAOYSA-N 455.489 4.141 0 1 JIAF COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C2(c4ccccc4)CCCC2)C3)cc1C 13446788 YETUCCQOOPHFSZ-DEOSSOPVSA-N 473.573 4.098 0 1 JIAF Cc1ccc(C(=O)NCC(=O)O)cc1-c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1 13535227 OLEHBYNENBSTHW-UHFFFAOYSA-N 468.513 4.409 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1cccs1 13833951 AGSJSKWODIKPDY-HUUCEWRRSA-N 472.460 4.413 0 1 JIAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1cccc(Cl)c1S)CC(C)C 13888811 WYFRLJPNDHFRKY-NQIIRXRSSA-N 463.043 4.316 0 1 JIAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(C1CCCC1)n2Cc1ccc(S(C)(=O)=O)cc1 14970687 VLHZQLDSBFPCII-UHFFFAOYSA-N 490.633 4.330 0 1 JIAF CNc1nccc(Oc2ccc3nc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)[nH]c3c2)n1 23359467 WNVCGTBXTUKEAE-UHFFFAOYSA-N 478.988 4.331 0 1 JIAF CCCCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 27642854 KUFXVLICFZTOEW-SFHVURJKSA-N 457.523 4.262 0 1 JIAF COC(=O)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2OC)cc1C(F)(F)F 66073619 DHASDHHNGFZARQ-MRXNPFEDSA-N 455.410 4.187 0 1 JIAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C1CCCC1 71282170 GKSGCJGKPLYEOY-MHZLTWQESA-N 460.530 4.136 0 1 JIAF CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(C(F)(F)F)cc4)c3c2F)CC1 71330667 UPSXQWNOVVFNBG-UHFFFAOYSA-N 495.448 4.187 0 1 JIAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccco1 72114312 QWORNXBUCBIEJA-LJQANCHMSA-N 450.564 4.042 0 1 JIAF COc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C(F)(F)F 73196171 MVAOKSBOSCYLKT-UHFFFAOYSA-N 461.396 4.185 0 1 JIAF Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N(Cc2ccccc2)C(C)C)c1 82147502 HGCVNTQLUQTKIO-QHCPKHFHSA-N 471.605 4.205 0 1 JIAF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCC[C@@H](C(N)=O)C4)nc3-c3ccco3)s2)c1 82165823 ZNGHTICMVWECAA-OAHLLOKOSA-N 491.573 4.246 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82198622 XTRFZNBZOZGNBU-UTKZUKDTSA-N 492.975 4.213 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2ncc(-c3ccccc3F)cc2C1=O 95732492 NAZKFJIDOIPBCY-UYXZNNOOSA-N 495.570 4.379 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@H]34)cc2)cc1 95873633 HQVDEHKYJRLXLV-DGWZTRNLSA-N 498.670 4.037 0 1 JIAF COc1cccc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)c1 96273495 BPKLOXVNSYDNFV-XHCCPWGMSA-N 458.514 4.033 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@@]1(c1ccc(F)cc1)CO2 101154976 VFXVPEFNCAQRIE-QLVSJNNSSA-N 491.556 4.170 0 1 JIAF C[C@H](CCCc1ccccc1)NC(=O)Nc1ccc2ncc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc2n1 169704110 GDOAISQRCKGMNI-GCJKJVERSA-N 498.587 4.179 0 1 JIAF Cc1nocc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709587 UWZXPURMNCBPON-YWZLYKJASA-N 472.492 4.171 0 1 JIAF CCN(CCn1ccc(-c2cc(C(F)(F)F)ccn2)n1)C(=O)c1cc(C)ccc1-n1nccn1 200450998 AXYGLZUDMXPKFU-UHFFFAOYSA-N 469.471 4.015 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)NCc1ccccc1 206861492 DGEGYHAWWXWMNE-HXUWFJFHSA-N 457.939 4.117 0 1 JIAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4ccoc4)n3)ccc1-2 209703527 XEMNZWDCBGJNGG-QFIPXVFZSA-N 471.513 4.258 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC[C@H](C)NC(=O)OC)ncc3c2)c1F 210465695 MJKJTOBDFGGWCD-AWEZNQCLSA-N 492.548 4.488 0 1 JIAF CC(=O)O[C@@H]1[C@@H](O)CO[C@H](Oc2c(O)c(C)cc3c2[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)[C@H]1O 238755020 TXDSBAUGBZXBHX-NHKMFTAHSA-N 476.610 4.453 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 254112413 DNFJSIPZGYBGON-JYPUGWGMSA-N 468.546 4.364 0 1 JIAF COc1ccc2c(c1)CC[C@@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4F)CC3)C[C@H]21 261175381 UTIVRFVHAVYEJU-ZGVGPVMVSA-N 499.652 4.409 0 1 JIAF COC(=O)CCNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1[C@@H](O)CCC(=O)[C@H]13 299837598 RTQQJTPOKCNJRB-COBDTQICSA-N 499.692 4.447 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cccc(O)c3[nH]2)cc1 586948776 KSDCKNOOUVJKDH-UHFFFAOYSA-N 469.519 4.152 0 1 JIAF Nc1ncnc2nc(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)[nH]c12 586948956 NSLAHMKTYQWZAN-UHFFFAOYSA-N 458.503 4.195 0 1 JIAF COC(=O)c1cc2[nH]c([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)nc2cc1OC 587032446 SWJZTPVWEFSCHP-FSKGUYTJSA-N 458.565 4.485 0 1 JIAF COC(=O)c1cc2[nH]c(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)nc2cc1OC 587168549 ZHFXUWGMQUVNLH-UHFFFAOYSA-N 461.496 4.027 0 1 JIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2c(Br)ccc(Br)c2[nH]1 587225066 MVRSNZKRSJWLQY-JTQLQIEISA-N 453.134 4.172 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(C2(c3ccccc3)CCCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443581 WJKADMLTCCYYFN-PBBNMVCDSA-N 492.568 4.436 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587571554 LWUIJMQZYJUQHO-URXKWEQPSA-N 455.507 4.042 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(I)s2)N1 587735301 VOQULURGXKTRAW-SREIQFSDSA-N 453.118 4.273 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(C)C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587796704 UODAMQWFOTXLNA-PSLXWICFSA-N 478.358 4.285 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 587858876 CJGHJURMUPJUOG-UHFFFAOYSA-N 495.432 4.181 0 1 JIAF COc1cc(CC(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc(OC)c1OC 587862248 JHVMWNFQBJJFQQ-UHFFFAOYSA-N 450.413 4.486 0 1 JIAF O=C(Nc1ccccc1CNc1nc2ccc(OCCN3CCOCC3)cc2o1)c1ccccc1 653823154 NIPMHUJCDMVQGR-UHFFFAOYSA-N 472.545 4.403 0 1 JIAF CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(O)ncnc34)c(C3CCCCC3)c2)CC1 653893453 PNRNEKMFRGXLGU-UHFFFAOYSA-N 479.606 4.085 0 1 JIAF CCOc1ccc2occ([C@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c(=O)c2c1 962691347 CLDBQHPQJSXDCK-HKUYNNGSSA-N 451.372 4.038 0 1 JIAF Cc1ccc([C@@]2(c3cccc(CN4CCOCC4)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)c1 962891216 CTKNQDFPRQIHDD-LMSSTIIKSA-N 474.576 4.166 0 1 JIAF CCn1cc(-c2nn(-c3ccccc3)cc2[C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c(C)n1 963021664 HDZUMYZJVAKFKO-DWXRJYCRSA-N 452.562 4.207 0 1 JIAF COc1ccc(Cn2cccc2[C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963135061 CXNUZEUZYFAQTD-VQTJNVASSA-N 469.563 4.337 0 1 JIAF Cc1cccc([C@@]2(CC3OCCO3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1C 963152116 UEBUIFCJOUJOKV-UUOWRZLLSA-N 474.579 4.013 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(CCCCCN1C(=O)c3ccccc3C1=O)NCC21CCOCC1 963186990 KRYOQXJVMPOKJZ-MUUNZHRXSA-N 492.616 4.427 0 1 JIAF CCc1nc(-c2cc(C)c(OCC[C@@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)c(C)c2)no1 1857541687 PYCNFINBGSPIGZ-KRWDZBQOSA-N 478.597 4.461 0 1 JIAF CCn1c(=O)cc(N2CCOCC2)c2cc(-n3c(-c4ccc(C(F)(F)F)cc4)cnc3O)ccc21 1857609434 OKDOQGXGMDJWCN-UHFFFAOYSA-N 484.478 4.435 0 1 JIAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(Cc2ccccc2)CC1 1857636903 CPEBFTPFYORQDZ-UHFFFAOYSA-N 474.511 4.162 0 1 JIAF C[C@H](O)C(=O)C[C@]12CC[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]43C)[C@@H]1C[C@H](C1=CC(=O)O[C@H]1O)O2 2356793855 HPHKJWGCODSHBS-FHINLAKVSA-N 474.638 4.315 0 1 JIAF COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccnc2)=NO1 12725738 HVSNNZMECFVVSW-QFIPXVFZSA-N 467.529 4.077 0 3 JIAF CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2488268 WXHRLXHKKZDJDD-QFIPXVFZSA-N 471.573 4.078 0 1 JIAF N=C(N)c1cccc(Cn2c(C(=O)NCC(=O)Nc3ccc4ccccc4c3)cc3c(O)cccc32)c1 3833791 DPHRHEQYRXRXJO-UHFFFAOYSA-N 491.551 4.201 0 1 JIAF Cc1nc(NCc2c(C)nn(C)c2Cl)sc1-c1ccn(C[C@H]2COc3ccccc3O2)n1 12031241 JEGCJKGNKBSQBA-HNNXBMFYSA-N 470.986 4.462 0 1 JIAF CCN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1 13489991 ARKNUCQRPYIUMU-UHFFFAOYSA-N 452.558 4.357 0 1 JIAF C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(OCc2cccc(Cl)c2)cc1 27200590 KENDJHYSMXFIPZ-MRXNPFEDSA-N 479.968 4.202 0 1 JIAF O=C(Nc1nc2ccc(NC(=S)NC3=C[C@@H]4OCCO[C@@H]4C=C3)cc2s1)C1CCCCC1 28463850 KGTPHFWYVSCHIX-MOPGFXCFSA-N 470.620 4.339 0 1 JIAF Cc1c(Cc2cccnc2)cc2c(c1CCC(=O)O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 29205893 HZIDZCZFZCDVOW-QFIPXVFZSA-N 499.032 4.487 0 1 JIAF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCCN 40165339 SYKRNJVTCMUCGF-JVBHARQXSA-N 473.547 4.348 0 1 JIAF endogenous,in-man COc1ccc(C(=O)c2c(Br)c(OC)c(OC)c(OC)c2Br)cc1OC 53299120 JHOQCJCTXGEMKL-UHFFFAOYSA-N 490.144 4.486 0 1 JIAF Cc1ccccc1NC(=O)CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1 58482626 MNAOHOLITMDEGH-UHFFFAOYSA-N 451.574 4.290 0 1 JIAF COc1cc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCCN2CCCC2=O)ccc1O 82180137 MMOUAEFERDSYKG-UHFFFAOYSA-N 486.576 4.141 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2C[C@@H]2CCCO2)cc1 82185569 ATAXIGNYCLPSPE-FQEVSTJZSA-N 461.497 4.210 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(CC1CCCCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95662158 RDRCNKJCUGVFRC-XMMPIXPASA-N 467.654 4.386 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]1C 95689143 PVKMDQXGIZYRFS-XHNVNVPESA-N 485.600 4.294 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@H]21 95877627 FVWDQOXCZZLCCL-CYSDGLOUSA-N 452.551 4.339 0 1 JIAF CCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1 96177709 BSMVYGXNMVOZIM-KITIHOALSA-N 478.568 4.035 0 1 JIAF COc1cc(OC)c2c(c1)c(C(=O)N[C@H]1C(C)(C)[C@H]3CC[C@@]1(C)C3)c(C)n2CCN1CCOCC1 102176709 BMYHCXBZNSSQFT-OOXLZHEQSA-N 483.653 4.244 0 1 JIAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@H](C(=O)NC(C)(C)C)N(C=O)Cc1ccc(O)cc1 113880617 SGOVSFZVGXZGKN-JOCHJYFZSA-N 485.968 4.318 0 1 JIAF CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(C(F)(F)F)c3)c2C#N)ccn1 144757747 OELVMHHCDQEDBA-UHFFFAOYSA-N 486.454 4.279 0 1 JIAF O=C(NCc1c(F)ccc(F)c1Cl)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168532110 DEDPAOPYAZGMGX-GMQQQROESA-N 492.010 4.055 0 1 JIAF CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@H]2OC(C)=O 169645313 CEEMRWKKNNEQDT-VBZBYZBJSA-N 472.534 4.268 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3CC(=O)N(C)C)cc2)o1 169696385 XKPPCNRXBMEQOW-FTJBHMTQSA-N 486.568 4.384 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3cccnc3OCCCO)cc2)s1 169696663 RJVOTTGHTVIXTC-PKTZIBPZSA-N 492.597 4.378 0 1 JIAF COc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl 299840900 WQAHTJBZDMKQGK-XMMPIXPASA-N 454.860 4.440 0 1 JIAF COc1cc2nc(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2cc1OC 586915614 OUNMDLJQSJMNFL-AWNIVKPZSA-N 452.507 4.395 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(Cl)c(Br)cnc2[nH]1 586937479 PXIZKPMSEKJKOZ-LBPRGKRZSA-N 475.821 4.147 0 1 JIAF CN1CCN(c2ccc3nc(CSc4nnc(C5CC5)n4Cc4ccccc4)[nH]c3c2)CC1 586967147 XKBFYYBZJMYQCE-UHFFFAOYSA-N 459.623 4.124 0 1 JIAF Cc1ccc(S(=O)(=O)N2C[C@@H]3c4nc5ccc(O)c6c5c(c4[C@@H]3C2)-c2ccccc2C6=O)cc1 586994427 RPCLWVJZEHNRBO-MOPGFXCFSA-N 468.534 4.346 0 1 JIAF COC(=O)c1cc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2c(F)c1Nc1ccccc1 587024306 UERPDHWBSJVNQI-UHFFFAOYSA-N 498.540 5.022 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCO3)OCc1ccccc1 587205123 XVBPXCFMLAILHL-QFIPXVFZSA-N 487.512 4.435 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360395 VDLCZSQHBVLCMV-RPLLCQBOSA-N 492.455 4.037 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@@H]2CN1C(=O)OC)CC(=O)c1ccc2c(c1O3)CCCC2 587518299 FFDHLRLNCQAWQV-LVQLBQPWSA-N 455.551 4.090 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CN3CCOCC3)c(=O)c3ccccc23)c(O)c1 587663494 HSCODGSHPLARSR-UHFFFAOYSA-N 492.620 4.148 0 1 JIAF CCOc1ccc(-c2nn(-c3ccc(S(C)(=O)=O)cc3F)c(=O)c3ccccc23)cc1OCC 587670746 HSVHBHPXSZYVPZ-UHFFFAOYSA-N 482.533 4.393 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)[C@H](n3cncn3)[C@H](c3ccccc3)C2)N1 587759501 LKBNNZCKCOPVKF-HRULMYSOSA-N 469.358 4.297 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587794868 VMIVIFBYKHXIAU-DMZKTXOQSA-N 479.438 4.228 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1cnc(N3CCN(c4ccccc4)CC3)s1)N(C)[C@@H](C)C2 962577405 WBQOOYJSODKMRO-MHECFPHRSA-N 464.635 4.453 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12CCNc1c(F)ccc(Br)c12 963152179 URXVWCDUQVJLQS-RBZFPXEDSA-N 498.374 4.350 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12CCNc1c(F)ccc(Br)c12 963152971 URXVWCDUQVJLQS-XCLFUZPHSA-N 498.374 4.350 0 1 JIAF CCO[C@@H]1C[C@]2(c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)C12CCOCC2 963446337 JZOYKAHLPNXNGB-JWZKTCGFSA-N 474.557 4.121 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NCc1ccncc1)CC3 1772643164 DQMKENGIXDPHTM-FQEVSTJZSA-N 453.571 4.097 0 1 JIAF CCC(=O)NC[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772651727 LYUKCLROFDHCAL-OAHLLOKOSA-N 473.574 4.474 0 1 JIAF CN(CCCc1nc2ccccc2[nH]1)C(=O)C1[C@@H]2CN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]12 1857553484 CVZMEZGHRGDDMZ-WOJBJXKFSA-N 470.539 4.393 0 1 JIAF CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(OC)cc4)c3c2)cnc1OC 1857647180 IOFHWMNHBCPBMP-UHFFFAOYSA-N 465.535 4.214 0 1 JIAF CCCCCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 1857654726 PRDXCTVOJVITIR-UHFFFAOYSA-N 488.347 4.371 0 1 JIAF CC(=O)O[C@@H]1CO[C@]2(O)[C@@H]1OC(=O)[C@]2(O)CC=C(C)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C 2356474502 UNRGCEXOJBFAII-SBZIAXOHSA-N 490.637 4.209 0 1 JIAF CC(C)CC(=O)O[C@@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C1=CC(=O)OC1 2356711053 GVQQCRZMVMBKCE-LZRRVQPMSA-N 474.638 4.172 0 1 JIAF Cc1noc(C)c1S(=O)(=O)N1CCCC[C@H]1c1cc(C(=O)Nc2cccc3c2CCCC3)no1 61929793 UGORAPGKVJOZDE-NRFANRHFSA-N 484.578 4.326 0 3 JIAF COc1ccc([C@H](NC(=O)C2CCN(Cc3cc(OC)cc(OC)c3)CC2)c2ccccn2)cc1 61930018 CSKPFAFBCXKNCO-MHZLTWQESA-N 475.589 4.225 0 3 JIAF CC(C)(C)n1nnnc1[C@H](c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 72139392 GJNIPUAEOMVJBJ-UBWSOHEKSA-N 467.621 4.397 0 3 JIAF O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@@H](NCc1ccccc1)CC1(CCCCC1)O2 776761 BIGCGFGPUGFSOT-VWLOTQADSA-N 463.622 4.065 0 1 JIAF O=C(CSc1nc2cc3c(cc2c(=O)n1CCc1ccccc1)OCO3)Nc1ccc(F)cc1 2975907 KGMNQXPRTFRRKP-UHFFFAOYSA-N 477.517 4.238 0 1 JIAF COC(=O)[C@@H](CCSC)NC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc(OC)c2)n1 16026428 YSPHFCHSGYYINL-HXUWFJFHSA-N 463.559 4.416 0 1 JIAF biogenic CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H]2COC[C@H]2c2ccc(Cl)cc2)CC1 29039389 YIOJCRRQROSNFU-FUDKSRODSA-N 459.993 4.214 0 1 JIAF O=C(O)Cc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1 43130230 LWHVVWUMGMJTKU-UHFFFAOYSA-N 457.596 4.424 0 1 JIAF CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(F)cc3)cc2)CC1 73159597 IFVIZWYRFUIABK-UHFFFAOYSA-N 462.525 4.178 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)NCC4CCCCC4)C3)cs2)c1 82081232 OCYZOMXFSCIGBZ-GOSISDBHSA-N 471.623 4.376 0 1 JIAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82136472 PJLLXZUFALNOMA-UHFFFAOYSA-N 491.983 4.029 0 1 JIAF Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)NCc2ccccc2C(F)(F)F)c1 82216739 WLONZMHFOUOXFU-IBGZPJMESA-N 497.521 4.103 0 1 JIAF O=C(NCCCc1nc2nc(N3CCC[C@H]4CCCC[C@@H]43)ccc2[nH]c1=O)OCc1ccccc1 82231733 XFFDCMOUDMPAHR-OFNKIYASSA-N 475.593 4.336 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95604086 YJDVPIUPODSEFW-RLSLOFABSA-N 473.658 4.421 0 1 JIAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95797920 CBTYYZLNLJQUTQ-DNRSQYFGSA-N 491.563 4.229 0 1 JIAF COc1ccc(OC)c(C(=O)N[C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2)c1 96910677 WZLCOLZUTYLDBA-RUZDIDTESA-N 471.557 4.405 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)cc31)[C@@H]1CC[C@H](C2)N1 113218766 RZCGSPTVTKXKQB-KDOFPFPSSA-N 451.452 4.154 0 1 JIAF O=C(N[C@@H]1C[C@H](c2ccc(OC(F)(F)F)cc2)CN(C(=O)c2ccncc2)C1)c1ccccc1 113933363 YHBFUBBSDRODTK-LEWJYISDSA-N 469.463 4.409 0 1 JIAF CCc1ccc([C@H]2C[C@H](NS(=O)(=O)Cc3ccccc3)CN(C(=O)C3CCCC3)C2)cc1 113934433 FXQUNZUYTVVFIN-DQEYMECFSA-N 454.636 4.243 0 1 JIAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(N(C)C(=O)C3CCOCC3)c2)cc1 144143036 QOLZRZRQMKNHOW-IBGZPJMESA-N 458.562 4.332 0 1 JIAF CCOC(=O)/C=C1\[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169314655 QBHFRMUIKMAWPD-XQHPOJKASA-N 481.556 4.151 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCCO 169695243 LVIQIWFYDXOMFV-DHIUTWEWSA-N 463.555 4.285 0 1 JIAF C/C=C(/C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3[C@H](C)CC(=O)[C@H]2[C@]3(C)[C@H](OC(C)=O)C[C@H]1OC(=O)/C(C)=C\C 238747082 XYXIGKPUTLDLES-ILPNDSHMSA-N 474.594 4.193 0 1 JIAF CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cccnc3)c12 261130023 KXRXYDBRDVRGMB-KESTWPANSA-N 470.577 4.420 0 1 JIAF O=S(=O)(Cc1nc2ccc(Br)c(F)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951242 RTFQMEJNMJELHZ-UHFFFAOYSA-N 467.364 4.397 0 1 JIAF CC1=C(c2ccc3nc(Cc4csc(NC(=O)Nc5ccccc5)n4)[nH]c3c2)NNC(=O)C1 587019190 JXXZAXOUUWPVEM-UHFFFAOYSA-N 459.535 4.010 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(I)cc3[nH]2)cc1 587042190 JIQBJHDEUBHABF-KRWDZBQOSA-N 479.343 4.454 0 1 JIAF C[C@@]1(c2cc(N3CCC(O)CC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343776 KOJWTSQKTXLCPF-BDYUSTAISA-N 462.521 4.349 0 1 JIAF NC(=O)Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587546107 NYFFEIULADOSID-QPPBQGQZSA-N 493.313 4.298 0 1 JIAF C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586464 IIMSVCWIFJZELP-LJRRSDMTSA-N 455.507 4.483 0 1 JIAF O=C(NCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)c1ccccc1C(F)(F)F 587658528 ODEBUDLAOJRSSZ-UHFFFAOYSA-N 469.394 4.292 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(=O)N3CCOCC3)c3ccccc23)N1 587765626 KVYLZPNLDWHKQC-IZHWHUGBSA-N 486.385 4.025 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2=C(c3ccccc3)N(C)c3ncnn3C2)N1 587793110 JTEKJWDYDASDLZ-RBZFPXEDSA-N 454.347 4.316 0 1 JIAF COC(=O)CN[P@@](=O)(Oc1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 653713277 TZUGAMKXFPZQLE-PGUFJCEWSA-N 497.396 4.200 0 1 JIAF CC(C)(O)c1ccc(N2CC3(C2)CN(c2nnc(Cc4ccccc4)c4ccccc24)C3)nc1 653816951 BKIWDRDPJGBJJY-UHFFFAOYSA-N 451.574 4.170 0 1 JIAF Cn1cc([C@@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1C=O 962923994 UYRXKYVSHXIZOR-XTEPFMGCSA-N 486.499 4.365 0 1 JIAF COc1ccc2c(c1OC)[C@@](C(=O)O)(c1c(C)cc(C)cc1C)N(C(=O)c1ccccc1N)CC2 963136042 GUAAWCWPELWRMZ-MUUNZHRXSA-N 474.557 4.238 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](Cc1ccccc1)[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963230081 LIGWDZCDMWIFEP-NTUVXCKYSA-N 461.562 4.258 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2ccc(I)cc2)(C(F)(F)F)N1 963235757 RVLMVAABDVWLLS-IEBWSBKVSA-N 498.242 4.244 0 1 JIAF COc1cc(CC2CCC2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772579032 RWFFYFHBTPUBCK-UHFFFAOYSA-N 483.521 4.270 0 1 JIAF CCCCC[C@@H](C[C@@H](OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O 2356366182 BRHVLGHXEJWAKD-WIOPSUGQSA-N 475.626 4.463 0 1 JIAF CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCCC1)C2 95570622 BVKOOGKXZFFZNE-DFHRPNOPSA-N 460.574 4.428 0 3 JIAF CC(C)NC(=O)N[C@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccccc2F)cc1 95869112 LURXCUVYHPKKKB-UMESGILHSA-N 470.585 4.199 0 3 JIAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2Cc2ccccc2)cc1 206040360 AIDOUPLAQGCLRL-DPRQWMOBSA-N 466.647 4.456 0 3 JIAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 788869 FYEBEACYNWDNMW-NHCUHLMSSA-N 488.462 4.295 0 1 JIAF COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CO)c1 3949079 FVNKNOUQLKAPJI-CCDWMCETSA-N 476.529 4.110 0 1 JIAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4210119 OMEVJOOORRGQLZ-GIWBLDEGSA-N 453.970 4.340 0 1 JIAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc([S@](C)=N)c2)n1 13527762 PNJIHJHHPABIHF-MGBGTMOVSA-N 493.614 4.117 0 1 JIAF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1CCCC[C@@H]1F)C(=O)N[C@H](CO)Cc1ccccc1 13825483 WXSXDZAEOKNEAG-CRZMAGMNSA-N 495.595 4.196 0 1 JIAF Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)cc1C(=O)Nc1ccc2c(c1)OCCO2 28708355 DTMFYZFHXQWSNK-UHFFFAOYSA-N 460.486 4.350 0 1 JIAF COc1cc(C(=O)c2sc(-c3cc(OC)c(OC)c(OC)c3)cc2N)cc(OC)c1OC 35065329 KFBZMLPROZRPHE-UHFFFAOYSA-N 459.520 4.280 0 1 JIAF CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1 35953987 MPAWGBZPEYWJHS-QFIPXVFZSA-N 477.609 4.282 0 1 JIAF Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C 38217400 SEKBBOWCTFTKRL-UHFFFAOYSA-N 469.540 4.075 0 1 JIAF CCS(=O)(=O)N1CCN(Cc2c(-c3cccc(OC)c3)nc3ccc(-c4ccccc4)cn23)CC1 40387203 WVZFJPVCUXYIOV-UHFFFAOYSA-N 490.629 4.144 0 1 JIAF Cc1ccc(-c2nc(C(=O)N[C@H](C(=O)NC3CCN(Cc4ccccc4)CC3)C(C)C)co2)cc1 82070126 OUJKNOJGMZZLTI-VWLOTQADSA-N 474.605 4.185 0 1 JIAF COc1c(O)cc2c(c1CC=C(C)C)C(=O)c1c(cc(OS(=O)(=O)O)c(CC=C(C)C)c1O)C2 95563785 OWTNFWXAKCFSFP-UHFFFAOYSA-N 488.558 4.441 0 1 JIAF CC(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114979938 MLTQMZHLSBOWRK-HSZRJFAPSA-N 463.043 4.355 0 1 JIAF CNC(=O)c1cc(C(=O)N2CCC(c3ccc(-n4cnnc4)cc3)CC2)c(C)cc1C1CCC1 141846733 QTQXALLXUQYHMS-UHFFFAOYSA-N 457.578 4.223 0 1 JIAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-c4cccc(C)c4)nc3n2)cc1CO 144749287 ZUOWFPPINFKAHD-SFHVURJKSA-N 456.546 4.393 0 1 JIAF CN1Cc2cc(-c3ccc(-c4cnc(F)c(NS(=O)(=O)c5ccccn5)c4)s3)ccc2C1=O 145606779 COLHPMNOIZVHAR-UHFFFAOYSA-N 480.546 4.398 0 1 JIAF CC(C)CNc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cn1 167083540 FYVFJSKWDZJJKR-UHFFFAOYSA-N 469.549 4.056 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@H]1c1ccccc1OCCO 169695009 SKEXRBMITBEXBW-GOTSBHOMSA-N 461.514 4.206 0 1 JIAF CC(C)C[C@@H]1c2c(cc(O)c(C=O)c2O)O[C@@H](c2c(O)c(C=O)c(O)c(C=O)c2O)[C@@H]1C(C)C 198939603 GNIIWHFULAGMSB-LYNFMWCMSA-N 472.490 4.188 0 1 JIAF CN(c1ncc(Cl)cn1)[C@@H]1CCc2c(CC(=O)O)c3cc(OC(F)(F)F)ccc3n2C1 203541266 URTOQTVUMSVQGD-GFCCVEGCSA-N 454.836 4.062 0 1 JIAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@H](c3ccccc3)[C@H](O)C(=O)O)C2=O)cc1 220568714 PRIXIYFKWIVKFK-RPBOFIJWSA-N 477.557 4.387 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(=N)NO 261113583 IKDITXHTDMCRRN-GOTSBHOMSA-N 491.569 4.248 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 299875087 CLQSUWOAZLJTMN-HVWQDESWSA-N 478.633 4.102 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 299882724 QFHTZAMNBSAMAX-AKFKNWHVSA-N 453.970 4.292 0 1 JIAF C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@@H](CN5CCN(c6cccc(C(F)(F)F)c6)CC5)[C@H]4C[C@]13O2 299885157 VAHQZWVSRMRMDP-VWXKYRLOSA-N 478.555 4.497 0 1 JIAF COc1ccc(S(=O)(=O)Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 586919940 ATEWMQMXFFPISD-UHFFFAOYSA-N 465.247 4.207 0 1 JIAF Cc1nc2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c2cc1Br 586944516 UDLDWPTWWHRUTO-UHFFFAOYSA-N 477.409 4.278 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(O)cc5[nH]4)c3c2)cc1 586954266 YEDXUFBJFMWYJW-UHFFFAOYSA-N 476.514 4.389 0 1 JIAF COC(=O)c1cc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2c(F)c1Nc1ccccc1 586961424 JAUJHKGFBCLAQP-SNVBAGLBSA-N 454.487 4.163 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@H](C)O1 586967790 FIKPSMYSBHBELH-RYUDHWBXSA-N 475.500 4.172 0 1 JIAF CC1(C)Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@H]([C@@]2(O)C(=O)Nc3ccccc32)O1 586990587 ZLUPUKMTZRKKJF-GGXMVOPNSA-N 478.504 4.384 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(OC)c(C)cc4[nH]3)ccc2s1 587033207 HCUGBAXQKFNKFF-UHFFFAOYSA-N 453.520 4.427 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2ccc(I)cc2[nH]1 587179156 RABFOHLSGXPRLT-UHFFFAOYSA-N 491.070 4.030 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)c1)O2 587400685 RDNRNDCOSXHFSK-XMMPIXPASA-N 481.593 4.215 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1cc(OC)c(OC)c(OC)c1)CC2=O 587483055 UGUQRUPDOUGCRS-VWLOTQADSA-N 458.507 4.184 0 1 JIAF Cc1c(C[C@@H](CNC(=O)OC(C)(C)C)[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cnn1C 587518017 YTMOJXWCIUFTDF-WMZHIEFXSA-N 453.583 4.325 0 1 JIAF Cc1cc2c(cc1Br)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587539245 DRQGWMGNRAHSLP-XMSQKQJNSA-N 452.260 4.272 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547733 RCSZWBKSNIMQSG-FDDCHVKYSA-N 466.287 4.297 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Br)cc(F)cc12 587568925 GHWMRAYROQLWGB-HRAATJIYSA-N 456.223 4.103 0 1 JIAF CN(C)c1nccc(I)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570648 OVSUWHOENYTFRA-YLJYHZDGSA-N 488.281 4.161 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(C)c1ccc(Br)cc12 587678809 DGEHTWMCHWXDOM-DYBLOJMWSA-N 454.137 4.105 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3(CCNCC3)Oc3cn(C(C)(C)C)nc32)N1 587756832 FSLVVABAIDSGPF-QKFKETGDSA-N 477.422 4.222 0 1 JIAF C=CN1CC[C@H]([C@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587771023 UWVGWNHMFGFASZ-IGMHASDESA-N 459.359 4.367 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)[C@@H](CN1CCOCC1)CC2 587775541 SZPNXWJUIRLSAR-ZCWUUALQSA-N 490.461 4.460 0 1 JIAF CCCOc1ccc([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587797510 VRZDYJJECLPCKL-PSLXWICFSA-N 478.358 4.287 0 1 JIAF C[C@@H]1CC2=C(C=C(c3ccc(Br)cc3)NN2)[C@@]2(C1)NCCc1ccc(C(=O)N(C)C)cc12 962930574 LWWKTQFOPMVVDR-DXPJPUQTSA-N 493.449 4.325 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](CC2OCCO2)(c2cccc(F)c2F)N1 963165971 BZJAKOMSBGURBX-VLIAUNLRSA-N 477.813 4.243 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(NCCc3ccc(O)cc31)c1cc(F)ccc1O2 963341959 PAIYCTGOVWDXNB-SANMLTNESA-N 454.542 4.473 0 1 JIAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1[C@H]1C[C@@H]1c1ccc(Cl)cc1 963706656 WKQCMZLJIQNUSW-KAPZOZIZSA-N 490.987 4.298 0 1 JIAF CCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncc(F)c1 1772616424 WXJNINLYSLHIGN-UHFFFAOYSA-N 464.419 4.252 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@H](O)C(F)(F)C1 1772624731 YSWMLBYOFNTORG-KRWDZBQOSA-N 453.367 4.283 0 1 JIAF CCOC(=O)[C@@H](C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857581101 PJHRAGNYLJARDS-HZPDHXFCSA-N 491.009 4.356 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 1857587283 GZQYNRDGSMATOB-QTEQDKRBSA-N 456.435 4.004 0 1 JIAF CS(=O)(=O)Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1 1857588086 RWSPMGZHGVJTQR-UHFFFAOYSA-N 483.980 4.382 0 1 JIAF COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c4ccccc4c(C)cc3n2C)cc1 1857618102 CRJCRZIYRDARRA-QGZVFWFLSA-N 478.570 4.078 0 1 JIAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](O)[C@@H](CO)O[C@H]2O1 2356418099 XHFFGJGMFWIQPB-TZKCEJCGSA-N 486.646 4.178 0 1 JIAF COC1=CC(=O)O[C@@]2(C=Cc3ccc(O)cc3)[C@@H](c3cc(OC)cc(=O)o3)[C@H](c3ccc(O)cc3)[C@H]12 2356548735 BYNFPGYGSIGGGC-WXIAYYLYSA-N 488.492 4.096 0 1 JIAF C[C@H](CCC[C@@H](C)CCOS(=O)(=O)O)CCC[C@H](CCCC(C)(C)O)COS(=O)(=O)O 2356827309 HPNWHFAQDFCLQZ-GUDVDZBRSA-N 490.681 4.186 0 1 JIAF Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2C[C@H]2CC(c3cccnc3)=NO2)cc1 12725716 JWWYHMGVNQSFJZ-HSZRJFAPSA-N 451.530 4.377 0 3 JIAF COc1cc(O)c([C@H](CC(=O)N2CCC[C@@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661425 DTWPOSZKXXBJEQ-VQIMIIECSA-N 473.566 4.216 0 3 JIAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 765530 GMTPZBKTPFYCMY-DEOSSOPVSA-N 477.605 4.080 0 1 JIAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 2491541 YPWJNYGXPGIQTG-SANMLTNESA-N 491.632 4.470 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 4081379 WWWIPNYZWVQNOC-AOHZBQACSA-N 461.949 4.370 0 1 JIAF C[C@@H]1OC(=O)C[C@H]2CC(=O)N(CC[C@H]3CN(C(=O)OCc4ccccc4)c4ccccc43)C[C@H]12 5923571 AMOLYMXAGMCJFB-VXPBHUBDSA-N 462.546 4.117 0 1 JIAF C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]21C 14782110 WAJCGTCCWFRXDF-LAECXJHGSA-N 478.607 4.325 0 1 JIAF endogenous,in-man CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N12 15954288 HTWUHXVSTOYEBR-YWEHKCAJSA-N 465.553 4.452 0 1 JIAF biogenic CCn1c(C(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2)cc2sccc21 20382954 VNMPQWHAKAINML-FUHWJXTLSA-N 467.591 4.224 0 1 JIAF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(Cl)cc3)C2)c(OC)c1 40876027 PUJRFYBKSSVJNM-JOCHJYFZSA-N 471.966 4.360 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3ccnc3)c2)n1 58582315 GEYDOOCYEMSGGX-UHFFFAOYSA-N 471.565 4.327 0 1 JIAF CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccc(O)cc3)CC2)n1 73297304 XEJLEXKPUZJZRF-UHFFFAOYSA-N 461.570 4.004 0 1 JIAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)O)C(C)C)cs1 82070041 GJECLENABATENY-HXUWFJFHSA-N 482.562 4.039 0 1 JIAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCC1 95869063 BAFMJUVBHVPYCC-JFIAXGOJSA-N 483.612 4.308 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccc(F)cc4)CCCCN3[C@H]2CO)cc1 95875150 IYTVWWNZWZBHQV-PKTNWEFCSA-N 494.632 4.415 0 1 JIAF O=c1c(Cc2ccccn2)cc(-c2ccccc2)nn1CCCN1CCN(c2ccccc2)CC1 103217768 MHRDRISOUSDOLC-UHFFFAOYSA-N 465.601 4.108 0 1 JIAF C[C@@H](O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccnc4Cl)ccc2CC3)cc1 165827100 JLFGANPXYIVBPW-CQSZACIVSA-N 487.947 4.091 0 1 JIAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695386 JVZUSRZNNQYJGN-RPWUZVMVSA-N 461.514 4.470 0 1 JIAF C[C@H]1C(=O)NC(=O)[C@]12Cc1cc3ccc(CN4CCC(Cc5ccccc5)CC4)nc3cc1C2 169703619 WQFCJGGOCKSKQC-SLQAJWMNSA-N 453.586 4.067 0 1 JIAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)N3CCOCC3)c2)cc(-c2ccc3ccn(C)c3c2)n1 205838208 GPULADFXBLPHRN-IBGZPJMESA-N 485.588 4.354 0 1 JIAF Cc1ccc(S(=O)(=O)NCCNc2nccn3cc(-c4ccc5ccccc5c4)nc23)cc1 206594370 OVHNNQXJELTPDB-UHFFFAOYSA-N 457.559 4.248 0 1 JIAF Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc4c(c3)CCCC4)CC2)c1-c1ccc(F)cc1 219039338 ADIULAYLFWZSLV-SANMLTNESA-N 486.639 4.313 0 1 JIAF COc1ccc([C@@H]2C[C@@H](OC(=O)/C=C\c3ccc(O)c(OC)c3)C[C@@H]3CCCCN32)cc1O 238780010 JLPAPMHNWRDBBI-PQKGUPAXSA-N 453.535 4.430 0 1 JIAF Cc1nc(C(=O)N2CCCC[C@@H]2CNC(=O)c2cccc3c2[C@@H]2O[C@H]2O3)c(-c2ccc(F)cc2)s1 299853044 DPVAHVQLBOHLGD-SUEVOUGKSA-N 493.560 4.472 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1 586922313 STBOKTSTSZPALU-UHFFFAOYSA-N 483.615 4.282 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(I)c2[nH]1 586936070 GZPPIGKEISGHRB-OAHLLOKOSA-N 489.766 4.497 0 1 JIAF O=C(O)[C@@H]1[C@@H](c2nc3ccnc(O)c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011944 VFUZFNOCVCQDLZ-NHHYDVMOSA-N 477.946 4.293 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587033263 YCVLUDXKNMLNQU-GFQQVXNGSA-N 462.622 4.483 0 1 JIAF N[C@@H](Cc1nc2ccc(I)cc2[nH]1)c1ccc(Br)cc1F 587144074 IAVAFAVHGOZMEC-LBPRGKRZSA-N 460.088 4.312 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)cnc3c2OCCO3)N1 587677664 AWRQDZWRIFJTSJ-GLEZIHRCSA-N 458.125 4.141 0 1 JIAF CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccccc1F 587725381 CWJPNFPJLXXNHW-MQJDWESPSA-N 462.294 4.321 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cc(OC)cc(OC)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587769724 PISQNLDOCFSMGB-BSTGMLCMSA-N 489.385 4.375 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587842681 WJKLZMKHHLRTBX-QKKBWIMNSA-N 469.420 4.416 0 1 JIAF CC/C=C1/Nc2ccccc2C(=O)N1C[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963489887 ISFAHCAJAFVORY-XQESMQCVSA-N 483.568 4.362 0 1 JIAF NC1(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cc2)CCC1 1857649802 DHCFFPADGYZHRJ-UHFFFAOYSA-N 469.570 4.202 0 1 JIAF CO[C@@H]1CC=C[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@H](c3ccccc3)CCCC1)[C@H](OC)[C@@H](O)[C@@H]2C 1857742576 UMCKSSJPMPCENN-AGLRDPEUSA-N 490.637 4.178 0 1 JIAF Fc1ccc([C@H]2CCn3[nH]c(=N[C@H]4[C@H]5CC[C@@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)cc1F 1911582989 GDNQPTLFLSJXDP-ICDONNSOSA-N 490.480 4.255 0 1 JIAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](O)[C@@H](CO)O[C@H]2O1 2356418097 XHFFGJGMFWIQPB-GNLSFCRYSA-N 486.646 4.178 0 1 JIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1 3650828 YKILRQIFJMFKJA-DQEYMECFSA-N 476.504 4.163 0 3 JIAF O=S(=O)(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1 13110833 HYNMRFXOJZHIEG-UHFFFAOYSA-N 452.967 4.394 0 3 JIAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOc2ccccc2)cc1 4044708 VPMGWLSWWQBQID-VPUSJEBWSA-N 473.573 4.438 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4153870 OXVYNJXSOILYPA-AFDWAYAPSA-N 462.949 4.493 0 1 JIAF COc1ccc([C@@H]2[C@H](C(=O)N3CCC(C(N)=O)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 4176671 HGCQMELUMXCAEU-CLJLJLNGSA-N 489.616 4.033 0 1 JIAF Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 13671953 VTVKXJXECUDEMU-UHFFFAOYSA-N 461.440 4.296 0 1 JIAF COc1ccc(CCNC[C@@H](O)COc2ccc(Cc3ncc(-c4cccs4)[nH]3)cc2)cc1OC 26015358 YLHWGLFMHQLDMX-OAQYLSRUSA-N 493.629 4.318 0 1 JIAF C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3Cl)o2)c1 40891758 YJJLUDGRBLUWTF-LBPRGKRZSA-N 490.873 4.225 0 1 JIAF O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCCC2)CC1 45338175 CZOIIHSTWAZOKV-UHFFFAOYSA-N 491.394 4.365 0 1 JIAF O=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F 71319195 XNPROQNSSCAJLO-UHFFFAOYSA-N 485.466 4.066 0 1 JIAF COc1ccc(CCN(C)c2ncc(C(=O)NCC3CC3)c(-c3ccc(F)cc3)n2)cc1OC 82139853 XQLQCFLQMOOGRW-UHFFFAOYSA-N 464.541 4.119 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82216661 FDOIDPZVHSFIMQ-ULQDDVLXSA-N 456.587 4.180 0 1 JIAF CC[C@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82224333 YZHXHCMMRVUTFI-INIZCTEOSA-N 479.408 4.478 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CCN(Cc2ccc(Cl)cc2)CC1 95865179 DFAYAXVRPWDRFX-DEOSSOPVSA-N 482.024 4.270 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@H](CO)N3C)cc1 95877550 UJVNIPGPCSHPGR-YGPDHOBYSA-N 487.575 4.209 0 1 JIAF O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1ccc(N2CCC(C(=O)O)CC2)nc1SC1CCCC1 117756718 XXZKFMIMVVOKKH-YDXQYPRASA-N 499.677 4.087 0 1 JIAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6(C)CC6)ccn5)n4)ccc3[nH]2)CC1 144233054 WYSZUARKFYGMQP-UHFFFAOYSA-N 497.603 4.330 0 1 JIAF COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)cc1 167765433 OQHAXLMRBNUGDC-UHFFFAOYSA-N 456.546 4.205 0 1 JIAF C[C@@H]1CO[C@@]2(C)Oc3c4c(c5c(c3C[C@@H]12)O[C@]1(C)OC[C@H](C)[C@H]1C5)O[C@]1(C)OC[C@H](C)[C@H]1C4 169345869 HFZTVRRNBDAJIS-LOGXXUCTSA-N 456.579 4.487 0 1 JIAF C[C@@]1(C(=O)N(CCCC(=O)O)c2cc(Cl)ccn2)CCN1C(=O)c1csc2ccccc12 205003489 XHPNNHBGPGIPAG-QHCPKHFHSA-N 471.966 4.452 0 1 JIAF NC1=N[C@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3CC3)cc12 219780033 JFSCCWWMACKVSV-XMMPIXPASA-N 461.909 4.344 0 1 JIAF Cc1nc(C(=O)N2CCCC[C@@H]2CNC(=O)c2cccc3c2[C@@H]2O[C@@H]2O3)c(-c2ccc(F)cc2)s1 299853043 DPVAHVQLBOHLGD-DRKZVIBPSA-N 493.560 4.472 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299886232 WVQMCENUQCJTOL-UIPGNOGQSA-N 458.643 4.133 0 1 JIAF COc1cccc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)c1 473083586 ONKRIYRDXGCFAJ-SGANQWHYSA-N 496.539 4.226 0 1 JIAF COc1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)nn1-c1ccccc1F 587156387 NEGSQKCHOXYUDV-UHFFFAOYSA-N 469.645 4.216 0 1 JIAF O=C(O)c1cccc2nc(-c3ccc(I)c(I)c3)[nH]c12 587178615 GVEVFXPZDVQUIT-UHFFFAOYSA-N 490.038 4.137 0 1 JIAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587258467 KXDFUUIPTNNNNK-FQEVSTJZSA-N 467.533 4.194 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Br)ccc(F)c12 587570691 OYZORFJOZCAVMX-KKSFZXQISA-N 456.223 4.103 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(N)ccc(N)c12 587747622 QXIAKIGPIVJRHN-BGJPBQGDSA-N 452.327 4.123 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3c(c2)C(C)(C)C(=O)N3)N1 587789109 ABXGWHUFKBGSBY-DAOPMYJZSA-N 475.358 4.461 0 1 JIAF COc1cc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC 587805861 HZOPOOWGXSHHGD-AMXDTQDGSA-N 482.346 4.257 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(Br)cc2)N1 587846328 CVSCCTBEXLZOQJ-ADLMAVQZSA-N 491.220 4.173 0 1 JIAF COc1ccc(CN(C)C(=O)c2ccc3c(c2)CC[C@@H](C)N3C(=O)c2ccc(O)cc2O)cc1OC 653674094 ZYAAUDLDGUEAPN-QGZVFWFLSA-N 490.556 4.369 0 1 JIAF CCOC(=O)[C@]1(c2ccc(Br)c(F)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962626971 KEXDLRYFQCDAOU-XMHCIUCPSA-N 466.347 4.289 0 1 JIAF COc1cc(Br)cnc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963197864 UMJRMTKHEQCNHI-ZUZCIYMTSA-N 465.653 4.213 0 1 JIAF Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOC[C@H]5C)cc4n3[C@H](C)CC3CC3)cn12 1772607664 CFGOTAZMBODAOY-IAGOWNOFSA-N 489.628 4.251 0 1 JIAF O=C1c2c[nH]c3nccc-3c2N([C@H]2CC[C@H](CNCC(F)(F)F)CC2)CN1CC(F)(F)F 1772654561 UKENDDSENPPIGM-JOCQHMNTSA-N 463.426 4.007 0 1 JIAF CN1C(=O)S/C(=C\c2cc(CCc3ccc([S@](C)=O)cc3)c(O)cc2Br)C1=O 1857563954 LEZXGCGFMFDDQK-SDDFVSCRSA-N 480.405 4.343 0 1 JIAF CCOC(=O)CCNC(=O)c1cn(C)c2ccc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc12 1857648680 LMLRGBCXQWTMRU-FPLPWBNLSA-N 466.534 4.058 0 1 JIAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccc(C)s3)cc2c1C(N)=O 1857656851 ONKWGMONPFBADW-UHFFFAOYSA-N 466.610 4.046 0 1 JIAF COc1ccc(-c2cc3ccccc3s2)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1857751218 KVLFAYJXOITRQI-DMKHAHDWSA-N 498.553 4.443 0 1 JIAF CC1(C)OC(=O)C=C[C@]23C[C@]24CC[C@]2(C)[C@H]([C@@H]5C[C@H]6C[C@H]5OC(=O)[C@]6(C)O)CC[C@]2(C)[C@@H]4[C@H](O)C[C@H]13 2356407323 AZKDYAMSJHZPNH-YTBDQPEOSA-N 498.660 4.171 0 1 JIAF CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 776614 KDOGBESHOPEQQI-GMAHTHKFSA-N 481.593 4.048 0 1 JIAF COc1cccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc2N)c1 3816289 ULASOGJPQQFWKK-UHFFFAOYSA-N 451.596 4.239 0 1 JIAF N#Cc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)c1 43527156 NYKVJOJAYHLLPW-FULLSBAXSA-N 471.649 4.345 0 1 JIAF biogenic CS(=O)(=O)NCCCNCc1ccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)s2)cc1 45193412 UTTVFZCFVUWHDV-UHFFFAOYSA-N 458.584 4.126 0 1 JIAF O[C@@H](COc1ccccc1)CN1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 64539900 MKIHUWQKVGMVRG-OAQYLSRUSA-N 478.593 4.449 0 1 JIAF O=S(=O)(CCCN1CCc2cc(OCc3ccccc3)ccc2[C@H](O)C1)c1ccccc1 64549924 RXYNBVIFAUSQCS-AREMUKBSSA-N 451.588 4.021 0 1 JIAF O=C(Nc1c(Cl)cc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 68201701 CEQYKGMKRAILAB-JLSDUUJJSA-N 477.323 4.169 0 1 JIAF CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1ccccc1)C(c1ccccc1)=NN2c1cccc(Cl)c1 72118050 MSZZBTDUNCDOFP-OAQYLSRUSA-N 472.932 4.137 0 1 JIAF COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccccc2OC)CC1 72124524 BTRXHJYIVCIJKZ-UHFFFAOYSA-N 465.377 4.187 0 1 JIAF O=C(Nc1ccc(F)c(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72177143 PASLDAQRXDKKSI-COXVUDFISA-N 477.323 4.169 0 1 JIAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179667 KJWWMXPOXVZHSG-SFHVURJKSA-N 460.557 4.102 0 1 JIAF O=C(NC1CCCCCC1)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1 84632504 CCJCBHHCQBOHLR-UHFFFAOYSA-N 469.007 4.021 0 1 JIAF CNc1ccc(-c2nc(=O)n([C@@H](C)C[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131437 QGNMSXUYMPGHQV-HNAYVOBHSA-N 485.548 4.172 0 1 JIAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104292522 VXAVRLIDGLMJGT-PKTZIBPZSA-N 467.029 4.247 0 1 JIAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(OCCOc5ccccc5)ccc34)cc2)CC1 144021210 YGYLGBJKRSUNKL-UHFFFAOYSA-N 471.561 4.025 0 1 JIAF Cc1cc(Br)ccc1C(=O)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1 144330654 BZPSFOWAWZYKOP-UHFFFAOYSA-N 466.383 4.237 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3COC(C)C)cc2)no1 169696558 OJOVGEWECDWIGO-XZOQPEGZSA-N 475.545 4.468 0 1 JIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)c(OC(C)C)c2)c1 169707313 NMPALWSHDKHXAP-IBGZPJMESA-N 464.541 4.493 0 1 JIAF COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1 199852800 HKYGEYKIJGMDPZ-UHFFFAOYSA-N 478.448 4.493 0 1 JIAF CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nnc(C)o2)c1OC 219847944 IEGZNNZXOAPGCX-UHFFFAOYSA-N 463.473 4.138 0 1 JIAF CCn1cc(-c2cccc(Cc3c4c(nn3C)CCc3cnc(Nc5ccn(CC)n5)nc3-4)c2)cn1 224945718 IAIFZADOAVHXEL-UHFFFAOYSA-N 479.592 4.410 0 1 JIAF CC(=O)NC1=NN(C(C)=O)[C@]2(C[C@H](c3ccccc3)N(C(C)=O)[C@H](c3ccccc3)[C@@H]2C)S1 299847403 HQXOHWFAKJJYIM-VZYCYIEDSA-N 464.591 4.056 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299873794 AIKPPYWIEYENOQ-SQXWHWBNSA-N 460.933 4.389 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cncc(OC)c5[nH]4)c3c2)cc1 586953886 RGVJZLZAWLVFSB-UHFFFAOYSA-N 491.529 4.087 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3CSCN3C(=O)OC(C)(C)C)[nH]c2c1 587040281 MPFZTIJRQZEUFT-SFHVURJKSA-N 490.607 4.355 0 1 JIAF CN(CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194672 XMNUQPNNIYUISQ-UHFFFAOYSA-N 477.542 4.233 0 1 JIAF CN(C)C(=O)c1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587218482 JLNDVKCSLLYLPW-HXUWFJFHSA-N 480.565 4.354 0 1 JIAF Cc1cccc([C@@]2(C(=O)c3ccc4ncnn4c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587343406 BVSSBBVMCYHGDP-LBNVMWSVSA-N 494.482 4.415 0 1 JIAF COc1ccc(CN2CC[C@@]3(CC2=O)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587350351 ZEXAHNIPCJMVOS-BDYUSTAISA-N 461.489 4.460 0 1 JIAF CN1CCO[C@H]([C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587550929 ZIRQUJIPSHWIFU-SGIRGMQISA-N 451.906 4.233 0 1 JIAF CCOC(=O)C[C@]1([C@@H]2CCN(C(=O)OC(C)(C)C)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582946 PTMQHEQOWWRAHR-LGKCOBPISA-N 497.544 4.303 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(C(=O)O)n(C)c2)(c2ccccc2C(=O)O)N1 587757453 VQZYHFACEXNEMU-MYODQAERSA-N 487.325 4.149 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(C)(C)O[C@H]2[C@]2(O)C(=O)Nc3ccccc32)N1 587791226 JLBPGFXNULRFOB-VXJOQJITSA-N 489.385 4.115 0 1 JIAF COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cc1 587937836 QOCFCLFSYMYGDY-IQMFZBJNSA-N 467.547 4.218 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(O)cc3[nH]2)cc1 587952826 CMYCFVADICZTTF-VXKWHMMOSA-N 474.469 4.094 0 1 JIAF COc1ccc(Br)c([C@@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962660280 GIYPRIJWEQZCFP-DHIUTWEWSA-N 455.352 4.368 0 1 JIAF COc1ccc([C@@]2(CC(=O)C(F)(F)F)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962673320 ULKMSPXFDLEAOO-BJKOFHAPSA-N 472.463 4.107 0 1 JIAF Cc1cccnc1[C@@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966390 MIFCOCMYRFBGMO-JTSKRJEESA-N 450.819 4.491 0 1 JIAF Cc1ccncc1[C@]1(c2ccccc2I)NCCc2nc3ccccn3c21 962992089 WYWYGCZTZOWADZ-QFIPXVFZSA-N 466.326 4.080 0 1 JIAF COc1cccc2cc3c(nc12)[C@@]1(CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)c1ccc(F)cc1)NCC3 963046801 LCJYLIFBPUPAKB-KMRXNPHXSA-N 491.563 4.473 0 1 JIAF COC(=O)c1ccc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)cc1I 963113253 QICKZYKLPOTTHI-DNVCBOLYSA-N 451.279 4.327 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1c[nH]c2ncc(Br)cc12 963138488 HXRVTTYRERQDEC-UONOGXRCSA-N 479.356 4.118 0 1 JIAF COc1cc(CC[C@H](O)CC(=O)[C@@H](Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc1O 2356365358 KWMZDLOQWSMGES-VXKWHMMOSA-N 466.530 4.100 0 1 JIAF C[C@@H](C=C[C@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356611307 RTNGIMICQRLLNS-LEWDHGMISA-N 462.671 4.497 0 1 JIAF COc1cc(C[C@H](O)[C@@H](CC(=O)C[C@H](CC(C)C)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O 2356736158 VMXWDRVRFNKGCK-IUGBQFMMSA-N 488.577 4.129 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)cc1 770101 PTPCADOWPTUUJW-AHWVRZQESA-N 458.562 4.142 0 1 JIAF COc1ccccc1N1CCN(CCCNC(=O)c2ccccc2OCc2ccccc2)CC1 3810329 XXIZRVSZUPYQCB-UHFFFAOYSA-N 459.590 4.216 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC 4049572 ORQUMSJOMQRZAJ-VWNXMTODSA-N 478.520 4.302 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055816 LYQJVMLZWJAAFY-IFMALSPDSA-N 478.351 4.353 0 1 JIAF COC(=O)c1cc2cc(OC)c(OC)cc2c(-c2cc(OC)c(OC)c(OC)c2)c1C(=O)OC 13796684 DLXKUXVDTKZCIZ-UHFFFAOYSA-N 470.474 4.123 0 1 JIAF CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3c(O)cccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 14714965 YVTHZQUVPBXOSO-STWPBFOBSA-N 482.540 4.060 0 1 JIAF biogenic COc1ccc(-c2nc(CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1OC 26578225 IDNYFSKFQKRCJI-NRFANRHFSA-N 468.531 4.183 0 1 JIAF COc1ccc2[nH]cc(CCCN(C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1 40413647 WNAOOYIEDUVWJW-SFHVURJKSA-N 451.542 4.205 0 1 JIAF in-vitro O=C(Nc1ccc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1)c1cccs1 45195920 RRCISNHRXODGDH-UHFFFAOYSA-N 476.023 4.160 0 1 JIAF CN([C@@H]1CCc2c(CC(=O)O)c3c(Cl)cc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 66099882 VCDLMAGYVHUZLO-CQSZACIVSA-N 485.364 4.350 0 1 JIAF NC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82069138 SXHBSVGVWFAFQS-HNNXBMFYSA-N 471.357 4.206 0 1 JIAF CCCCOC(=O)COC(=O)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(C)C 82082560 CRAITLBMPGWCCO-GOSISDBHSA-N 452.960 4.104 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)c(C(=O)N2CCS(=O)(=O)CC2)s1 82151701 RZDOEGLIEPGGGL-UHFFFAOYSA-N 470.016 4.214 0 1 JIAF COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 95595187 GBKNIDXUKVGUSE-FQEVSTJZSA-N 466.513 4.378 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95691557 MRCAHRJZOZLPQK-FHAGJXEFSA-N 488.673 4.214 0 1 JIAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCC6CC6)ccn5)n4)ccc3[nH]2)CC1 144228158 BPJVWNSIUBJNAW-UHFFFAOYSA-N 497.603 4.330 0 1 JIAF CCCOc1nc(C(C)(C)C)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146540963 APSBBSNKRNDWTN-OAHLLOKOSA-N 465.591 4.098 0 1 JIAF Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3C3CC3)cn2)cn1 169703576 JFIWIIGHWUGCHC-UHFFFAOYSA-N 492.465 4.002 0 1 JIAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)C12OCCO2 207319118 BNJGTWDHTFBYQR-SMASLZHESA-N 498.505 4.397 0 1 JIAF N#Cc1ccc(CNC(=O)CCOCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1 222190585 BXKULJBQDCCBKR-UHFFFAOYSA-N 468.601 4.070 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)[C@@H]2C[C@@H]21 473135521 JAOYBTFGOUEMJT-SJORKVTESA-N 457.893 4.062 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(OCCN(C)C)cc3[nH]2)c1 586930612 MSOSOZJSMDELOW-UHFFFAOYSA-N 499.681 4.191 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586938474 WBZMZSBZAQVTAF-CYBMUJFWSA-N 469.535 4.274 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1 586950057 NVYPQCNPCGTBHI-UHFFFAOYSA-N 499.932 4.242 0 1 JIAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 587245255 RQOWPHGQMBJDMR-UHFFFAOYSA-N 455.268 4.163 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1c(I)c(OC)nc(OC)c1OC)CC2=O 587472603 RWDAKFIQSYVGJU-CQSZACIVSA-N 499.301 4.077 0 1 JIAF C[C@]1(c2ccc(OCC(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595983 QOLAYSISXJPZPQ-SHQCIBLASA-N 459.498 4.270 0 1 JIAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n[nH]2)cc1OC 587662054 TXHBSFOHKZCEAL-UHFFFAOYSA-N 470.460 4.298 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C\N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587680091 GVDIYBIZDQLRKB-SZVVNSPBSA-N 486.227 4.420 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)Oc3cc(Br)ccc32)N1 587682953 MMFULAQSWYOLIA-DYBLOJMWSA-N 455.121 4.438 0 1 JIAF COc1ccc(OC)c(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587745149 VIRIQQFFDWJMLM-LAJNKCICSA-N 451.336 4.384 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)OC(C)(C)C)(Cc2ccncc2)N1 587752707 FHFMIVZOAUNOHI-RCDICMHDSA-N 464.379 4.480 0 1 JIAF CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1 653884620 HXLBSRYLXTTYQD-UHFFFAOYSA-N 464.961 4.185 0 1 JIAF CC(C)(C)OC(=O)NCCc1ccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962637050 KHKSXVIWTOCIDD-LXFBAYGMSA-N 475.589 4.490 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(CCCN(C(=O)OCc3ccccc3)CC2)N1 962977421 PODBWHFLIUJAMX-MBSDFSHPSA-N 464.896 4.235 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)c1ccccc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963732405 SLVFRZGMNBTMIA-VWLOTQADSA-N 468.509 4.377 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(c1ccnc(Cl)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963817344 LZXXFARNRQGMKK-AREMUKBSSA-N 490.947 4.160 0 1 JIAF CN1CC[C@H](N(C)C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1=O 1772597678 APIKVZZYNPOVQU-INIZCTEOSA-N 458.440 4.134 0 1 JIAF CN1Cc2c(C3=C[C@H]4CCC[C@@H](C3)N4S(C)(=O)=O)[nH]c3nccc(c23)-c2cc(F)ccc21 1772643596 LFXXCYKBYYLTAF-SJORKVTESA-N 452.555 4.289 0 1 JIAF COc1cccc(CN2C(=O)CN(C(=O)c3ccc4cc[nH]c4c3)C[C@@H]2Cc2ccccc2)c1 1857568896 BPUFFIAHDAGQTP-DEOSSOPVSA-N 453.542 4.272 0 1 JIAF Cn1ncc(-c2ccncc2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1 1857597691 ZSLFELQVXOYPIM-PZJWPPBQSA-N 461.566 4.225 0 1 JIAF CC[C@@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)N3CCOCC3)cn21 1857650076 AAMFHSYEVXZTNR-OAQYLSRUSA-N 474.557 4.083 0 1 JIAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1cccc(Cl)c1)c1ncc[nH]1 1857748989 FLSJLYUAQPWWIJ-PDWGEAQMSA-N 484.943 4.438 0 1 JIAF C[C@@H](O)c1onc(-c2cccs2)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2356302798 BTKNXPFEHBUXAO-CYBMUJFWSA-N 451.470 4.438 0 1 JIAF COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 776873 IUKJJGAJSHHJOK-PMACEKPBSA-N 452.507 4.068 0 1 JIAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCc2ccccc2)C(=O)[C@@]31C 2111892 GGAIGTIPCJENLO-GDLZYMKVSA-N 494.551 4.347 0 1 JIAF biogenic COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2C(F)(F)F)cc1 13534814 NIOGKTQQSAUMBL-HSZRJFAPSA-N 491.554 4.422 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 26010919 CLJNZEHDBPMUPX-IEMNPEDLSA-N 487.593 4.339 0 1 JIAF CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3 29126761 UALAMQRWRIVLLQ-UHFFFAOYSA-N 452.584 4.065 0 1 JIAF CCCC1(CCC)CC(=O)[C@H]([C@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)C(=O)O1 36139758 KUDVLELOEJOLHR-XZOQPEGZSA-N 487.622 4.186 0 1 JIAF COc1cccc2c(CCCN(C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c[nH]c12 40413935 RSLKSFZREXEPHC-SFHVURJKSA-N 451.542 4.205 0 1 JIAF in-vitro O=c1c(NCC2CC2)c2n(c(=O)n1Cc1cccc3ccccc13)C[C@H](Cc1ccccc1)N2 82205155 ZHFQOFIRBFLTPL-QHCPKHFHSA-N 452.558 4.070 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCCC2)C[C@H]1C 95688722 AMXKABWGEBMLDF-HHJKRLRDSA-N 471.642 4.031 0 1 JIAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O1 101549178 GGEZPMGQYPDHAV-BEVKDQKBSA-N 463.640 4.486 0 1 JIAF COc1ccc(COc2cc(C(N)=O)c3ncnc(N[C@H](CN(C)C)c4cccc(F)c4)c3c2)cc1 114345647 AUJLKABCXYHSMK-XMMPIXPASA-N 489.551 4.170 0 1 JIAF CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 167489976 DDJRBTANSYPPCR-RQNOJGIXSA-N 495.631 4.038 0 1 JIAF Cc1cccc(NC(=O)N2CCC([C@H](NC3CCC(c4c[nH]c5cccnc45)CC3)C(N)=O)CC2)c1 168043705 LGICKRCRPZXESW-AJPKXHFHSA-N 488.636 4.285 0 1 JIAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4ccns4)cc3)C2)ccn1 169709397 FWAMXYGNEYOYJR-LAUBAEHRSA-N 452.580 4.474 0 1 JIAF Cc1cc(CN2CCCCC2)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O 169711456 DUVOBPYNYFZFGP-UHFFFAOYSA-N 466.969 4.048 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)C[C@H]4[C@@H]5COC[C@@H]54)c(OC)nn23)c(OC)c1 261099817 GBVRFIREAVHHRN-LDLYASANSA-N 499.633 4.344 0 1 JIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 299878477 JDLJPUWOLGEOKK-LHIAULDTSA-N 459.514 4.249 0 1 JIAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(Cl)c(F)cc3[nH]2)cc1 586932680 CZRUXZBLNCNVBD-UHFFFAOYSA-N 486.912 4.100 0 1 JIAF CC(C)n1c(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)cc(Br)c1Br 587005537 YVDBWZVKQRNWLJ-UHFFFAOYSA-N 454.122 4.468 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C(C[C@H]5CCCN5)=C(F)F)[nH]c4c3)cc2)CC1 587089070 XIHYFJZDCGLHHR-OAQYLSRUSA-N 494.590 4.312 0 1 JIAF Cc1nccc2[nH]c(-c3cc(I)ccc3I)nc12 587178777 LADBMAKUZXHKGK-UHFFFAOYSA-N 461.044 4.143 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Br)c(F)cc2[nH]1 587183271 BYTXBXLARVOQDI-GFCCVEGCSA-N 460.088 4.312 0 1 JIAF C[C@H](N1C(=O)CCC1=O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337498 BAVBQHSEXIBCGQ-OWMKWSJFSA-N 459.473 4.323 0 1 JIAF CN(C)S(=O)(=O)c1ccc2[nH]c(Cl)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1 587606898 JFBDFEDCBLUHEY-REWPJTCUSA-N 498.944 4.480 0 1 JIAF O=Cc1sc(N2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)nc1Cl 587614483 SQNSCCFBAPEEPN-KRWDZBQOSA-N 456.907 4.315 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1O 587728905 UFRADAYRTWWQGI-GTUYJWLHSA-N 495.295 4.301 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1-n1c2nc2ccccc2c1=O 587790066 GNMHXRCAOIWQHI-YEBMWUKDSA-N 462.322 4.427 0 1 JIAF COc1cc(OC)c2c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(C(=O)O)[nH]c2c1 587802299 KUFHVGDBQLEPHN-AYLIAGHASA-N 463.303 4.409 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1cccnc1Br)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962626903 OIAZJJGVJNYGNT-ROUUACIJSA-N 475.339 4.383 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962637956 ULSBVBLAGGVTNL-MYYSRTQBSA-N 479.495 4.365 0 1 JIAF CCOc1ccc2occ([C@@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c(=O)c2c1 962691359 CLDBQHPQJSXDCK-PKOBYXMFSA-N 451.372 4.038 0 1 JIAF COc1ccc([C@@]2(c3ccc(C)cn3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(OC)c1 962715905 PRWAPLQIWNUINI-GBXCKJPGSA-N 490.453 4.456 0 1 JIAF COc1ccc(C(=O)C[C@@]2(c3ccc(OC)cc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963226425 DUKJUBPXHMQUIT-UHSQPCAPSA-N 482.536 4.368 0 1 JIAF CC(C)Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857611303 KRQPXHDSQCRDRY-HXUWFJFHSA-N 457.574 4.087 0 1 JIAF O=C1[C@H]2C[C@@H](CN2C(=O)c2cccnc2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356299172 AMOZJUIILWBPRK-PZJWPPBQSA-N 483.446 4.189 0 1 JIAF CC(=O)O[C@H]1[C@H](C)C=C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@H]2[C@@H](OC(C)=O)CC(C)=C[C@H]1OC(C)=O 2356497197 DRNBOVKQXCXQLA-NYVZMXINSA-N 464.599 4.127 0 1 JIAF C[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356740430 IKCBQQSZKXPNLW-HNIAVMFZSA-N 461.555 4.410 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)CC[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@]1(C)C[C@H]3O 2356867725 WVARVCUKYGNGBL-IBHLCQHMSA-N 496.644 4.401 0 1 JIAF C[C@]1(C2CCCCC2)O[C@@]2([C@@H]3CCC[C@H](CC4=CN[C@@H](N)C=C4)C3)CC[C@H]1[C@](N)(CCO)C2 2356872880 ZBVMDWWIRHPEQH-QPUAIVNXSA-N 457.703 4.499 0 1 JIAF CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760712 XPEDHGXOCFJQLD-TZIWHRDSSA-N 459.656 4.337 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 770898 ZVOCEMUYZRLKQE-MDBQKXLBSA-N 488.584 4.296 0 1 JIAF O=C(O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1 13446714 FPIDUCRATVOLRA-VWLOTQADSA-N 487.506 4.380 0 1 JIAF Nc1nc(NC[C@H]2CCCN2Cc2c(Cl)cccc2Cl)cc2nc(-c3ccco3)nn12 28363654 XYSMFWKPHUCQMS-CYBMUJFWSA-N 458.353 4.350 0 1 JIAF CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)CCc2ccccc21 28952712 LNARVUZMBRCTJM-FGZHOGPDSA-N 483.584 4.134 0 1 JIAF O=S(=O)(c1ccc2cc(Cl)ccc2c1)N1CCN(CC2CCN(c3ccncc3)CC2)CC1 33973187 BFNYDPSXRNYUIS-UHFFFAOYSA-N 485.053 4.111 0 1 JIAF in-vivo CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ncnc4ccsc34)n[nH]c2C1(C)C)c1ccccc1 35880531 CDSCKKVCQGIMOU-GOSISDBHSA-N 476.610 4.221 0 1 JIAF CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3ccc(N)cc3C2)CC1 36351910 AMCXJTXNFNTRKC-QFIPXVFZSA-N 474.024 4.090 0 1 JIAF CCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C 40953739 BHWDNTPSMMOPFL-KUXHWVNRSA-N 488.577 4.126 0 1 JIAF CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccccc3-c3ccccc3)CC2)c2ccccc21 49110807 NLYVZLTWGVINDD-UHFFFAOYSA-N 454.574 4.053 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccncc1)N(CCCN)C(=O)c1ccc(C)cc1 72118822 UPOOHJZRJIRDMH-QFIPXVFZSA-N 475.618 4.152 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCN(C)C)co2)cc1 82073334 ZFHPGQSRJJMTMX-QFIPXVFZSA-N 457.571 4.010 0 1 JIAF CCCCCNc1ncnc2c1nc(-c1ccc(C(=O)OC)cc1)n2CC[C@H]1CCCN1C 82186352 NVHKERVEGDWPSX-HXUWFJFHSA-N 450.587 4.366 0 1 JIAF CCOc1c(OC)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1OC 84668709 PBZPJFSPHNXBSK-UHFFFAOYSA-N 479.558 4.482 0 1 JIAF Cc1cc(-c2ccccc2)nn1C(=O)c1nc(O)c2c(n1)N(c1ccccc1)C(=O)N1CCC[C@H]21 84726363 ZOXGYHVSKBXTFZ-HXUWFJFHSA-N 466.501 4.451 0 1 JIAF CC(C)[C@@H]1C(=O)N[C@@H](c2ccc3c(c2)OCO3)C/C=C/C[C@H](C)Oc2ccccc2C(=O)N1C 95664722 AVKBHOYPOJUHQT-DYJLVYRYSA-N 464.562 4.487 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cccc(F)c4)C[C@H]23)cc1 95795142 MFEFQCSBYWGWRQ-MZKUHISZSA-N 459.521 4.004 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CCN(Cc2ccccc2)CC1 95865384 ASTNQBCGZOJCOR-SANMLTNESA-N 496.611 4.295 0 1 JIAF CC[C@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1[C@@H]1CCC(F)(F)C1 96272676 RHIJMDNVEPLDED-SJORKVTESA-N 456.472 4.218 0 1 JIAF COc1ccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c2c1OC 101257246 NKDCWAQDGIHANV-LENDJVGKSA-N 483.653 4.244 0 1 JIAF CCOC(=O)/C=C/c1cc(OC)c(O)c(/C(=C/c2ccc(OC(C)=O)c(OC)c2)C(=O)OCC)c1 103265901 KYLYUYIHGUJOFF-ALNGHYEBSA-N 484.501 4.015 0 1 JIAF COCCN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117684081 CXOZYBPVDKRPHI-UHFFFAOYSA-N 472.597 4.002 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 169289835 URWDYRQKPWUVAP-WVUDGLCYSA-N 489.656 4.117 0 1 JIAF NCC[C@@H](C(=O)NCc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 169348744 SFQLZIHCJPCGLH-SANMLTNESA-N 477.052 4.081 0 1 JIAF CCC/C=C/C[C@@H]1C/C=C/C=C(C)/C=C\C=C/[C@@H](O)C[C@@H](O)[C@@H](O)/C=C\C=C/C=C\C(=O)N1 169369709 VMKRIAILWBEBLR-SAPBFJRXSA-N 453.623 4.378 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C(C)C)CC4)c(F)cc2OCC3)n(C(C)C)n1 204431687 HECWQVHAQLAHOB-GOSISDBHSA-N 481.620 4.316 0 1 JIAF C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 255225442 LAGPKKZZXHMTAU-KNSYHPLMSA-N 490.725 4.055 0 1 JIAF COc1cc2nc(N3CCCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 473118025 KELFWDHFWUJTLV-UHFFFAOYSA-N 489.664 4.470 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cncc(Br)c3[nH]2)C[C@@H]2CCCC[C@@H]21 586960648 NPCSWRCZIRPTOG-KKXDTOCCSA-N 461.385 4.415 0 1 JIAF Cc1c(Br)cnc2nc(-c3cc4cc(Br)c(O)cc4oc3=O)[nH]c12 587000137 MSLCXKPBRXTBDY-UHFFFAOYSA-N 451.074 4.270 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ncc(NC(=O)OC(C)(C)C)s3)nc2c1 587022997 HPZUJUDHILWSST-UHFFFAOYSA-N 451.574 4.064 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3ccc(OCCN(C)C)cc3[nH]2)[C@H]1c1ccccc1Cl 587063608 XFJCKHBKPHWDDQ-YADARESESA-N 471.001 4.250 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(c1cc(I)c(Cl)nc1C)[C@@H](C2)C3=O 587429776 WWDIHLSVOTYNGD-KPZWWZAWSA-N 455.679 4.319 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)([C@@H]1CCN(C(=O)OC(C)(C)C)C1)CC2=O 587474609 GKAGDYSQDQKFAW-PUAOIOHZSA-N 461.555 4.259 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OC)([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587477515 ROPBVXFBQWKCQS-CPJLOUKISA-N 461.555 4.259 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H]2CC[C@H]1[C@@H](C(=O)OCC)N2C(=O)OC(C)(C)C 587484821 GGBATEQBLZSPGR-SUZHKGRTSA-N 473.566 4.400 0 1 JIAF Nc1ccc2c(c1N)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587581248 VDNCKRSHHNIVFD-AJTFRIOCSA-N 450.450 4.006 0 1 JIAF CCOC(=O)[C@@H]1CC[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@H](C(=O)C(F)(F)F)C1 587710064 QJUOTQJEIJYEMY-FWXAJUPQSA-N 480.296 4.429 0 1 JIAF Cn1cccc1CN1CCc2sccc2[C@@]1(C)c1ccc(S(=O)(=O)N2CCCC2)cc1 962372882 KGXAEHJBTGNNKA-XMMPIXPASA-N 455.649 4.193 0 1 JIAF CN1CCN(Cc2ccc([C@@]3(c4ccccc4Cl)NCCc4nc5ccccn5c43)cc2)CC1 962988508 OUHZAQASLBOQBT-NDEPHWFRSA-N 472.036 4.173 0 1 JIAF CCOC(=O)[C@@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@]1(C)NCCc2c1sc(C)c2C 963006911 FRXNTTUZJGZRKI-HYBUGGRVSA-N 497.646 4.456 0 1 JIAF O=C(O)c1ccc(COc2ccccc2[C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963220593 DZAXEZDEHVAWPH-ILBGXUMGSA-N 454.482 4.200 0 1 JIAF Cc1cccc2c1[C@](C)(c1cccc(-n3ccnn3)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863324 TTXFQBXZQRWCLR-RLWLMLJZSA-N 462.550 4.476 0 1 JIAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)N4CCC(F)(F)CC4)CC3)c2)c1 1772573609 YUDXVXZVXLKJTD-UHFFFAOYSA-N 456.537 4.112 0 1 JIAF Cc1ccc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)cn1 1772576463 ZKHJUGCHWXRJHM-UHFFFAOYSA-N 452.518 4.064 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)c(C(F)(F)F)c2)no1 1772581050 DNPZDRUUCRRSIU-RBZYPMLTSA-N 498.849 4.078 0 1 JIAF Cc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c2c1 1857635685 ORZWUMKDZDLNTJ-QHCPKHFHSA-N 464.013 4.262 0 1 JIAF CC(C)(O)[C@@H]1C[C@H](O)[C@]2(C(=O)O)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 2356322837 BXGYSFFJFNFYKT-UYYAGRKTSA-N 467.606 4.168 0 1 JIAF COC1=CC(=O)O[C@@]2(C=Cc3ccc(O)cc3)[C@@H](c3cc(OC)cc(=O)o3)[C@@H](c3ccc(O)cc3)[C@H]12 2356548734 BYNFPGYGSIGGGC-LAJGZZDBSA-N 488.492 4.096 0 1 JIAF COc1cc(C=CC(=O)O[C@@H]2C[C@@H]3[C@@H]4CCCN5CCC[C@H]2[C@@]45C[C@@H](C)[C@H]3OC(C)=O)ccc1O 2356596829 TVYGMZWWLLUCKQ-QJXWQJQVSA-N 483.605 4.178 0 1 JIAF C[C@H]1[C@H]2[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4C[C@H](O)[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356597597 NHZVBBRSFOQKCF-QCDLTJBASA-N 462.671 4.126 0 1 JIAF COc1cc([C@H]2COc3ccc4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OC)c1O 2356688385 YKRCXMNCZKEBSM-CLOONOSVSA-N 450.487 4.099 0 1 JIAF COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(NS(C)(=O)=O)c4)cn23)cc1OC 61896248 RNHXRNVALPKJQP-UHFFFAOYSA-N 480.546 4.015 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCN1CCCC1=O 4153463 LMXRUNCPSWDFGP-ISKFKSNPSA-N 487.959 4.098 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H](C)CN(C)C 4206205 AHFUFXBHJXAMQJ-NQZBTDCJSA-N 494.817 4.269 0 1 JIAF O=C(S[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccc(Br)cc1)c1ccccc1 27309746 JQTULICRTAABED-QZTJIDSGSA-N 490.375 4.040 0 1 JIAF CN1CCN(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)CC1 40379873 GZWCZWFTYKXPDP-UHFFFAOYSA-N 464.784 4.392 0 1 JIAF COC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(F)c1 40861441 TUWUXPOHUVIUKC-GTJPDFRWSA-N 453.894 4.378 0 1 JIAF Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cccc(CC(=O)O)c1C 72114140 WPIXAMNBYQUUCI-NRFANRHFSA-N 460.530 4.459 0 1 JIAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)c1ccccc1 73259113 OXXZIYCPCJOEQT-QGZVFWFLSA-N 466.559 4.486 0 1 JIAF C[C@@H]1CN(CCC(=O)N(CC2CC2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 87723681 UQARLGBGMHPDGU-BHAWFMJASA-N 478.633 4.316 0 1 JIAF CN1CCC(n2nc(-c3ccccn3)cc2NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)CC1 96167412 WOKDRTGLKOCXLJ-UHFFFAOYSA-N 495.591 4.270 0 1 JIAF CCS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1 103283480 ZRGDMPGCJVIALY-UHFFFAOYSA-N 478.954 4.168 0 1 JIAF C[C@@]1(c2sc(C#CCc3cc(F)c(F)c(F)c3)cc2Cl)CS(=O)(=O)C2(CCC2)C(N)=N1 207747235 GBJQQTZKCKUYBI-FQEVSTJZSA-N 486.968 4.337 0 1 JIAF NC1=N[C@@](c2cc(Nc3nccc4nc(C(F)(F)F)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 220653792 VETAWZAPVXXBEP-KEVGGSHVSA-N 468.361 4.120 0 1 JIAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1CCN(C(=O)OC(C)(C)C)CC1 223408340 WSKIIQILRYHQCK-UHFFFAOYSA-N 476.581 4.031 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 299881369 NWSUTGGTLAPTAZ-IZIBRLFBSA-N 480.649 4.206 0 1 JIAF Cc1nn(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1I 586988299 IJAUZFNEXNGQJT-UHFFFAOYSA-N 467.266 4.310 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)c1 587051342 VWIFHVOKYMJAOL-KTKRTIGZSA-N 492.967 4.362 0 1 JIAF COc1cc2c3c(c1)O[C@](C(C)C)([C@@H](OC(C)=O)c1c(OC)ccc4ccc(=O)oc14)[C@@H](C2)C3=O 587449269 AROLEAWCVDGLRM-OALGXETFSA-N 478.497 4.257 0 1 JIAF COC(=O)C1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587584410 XSOWOXBKCVANJG-JYFHCDHNSA-N 459.498 4.485 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)Cn3cc(Cl)cn3)c(=O)c3ccccc23)c(O)c1 587664866 FKWQXPZFNOQMKF-INIZCTEOSA-N 479.968 4.442 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@H](C)CN3C[C@@H](C)O[C@H](C)C3)c(=O)c3ccccc23)cc1OCC 587668707 FTNHKFNISLRTNS-VAMGGRTRSA-N 493.604 4.246 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)O)c(Br)c2)N1 587676545 HGJHGDQIYUYWNV-LZVRBXCZSA-N 473.136 4.438 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587677741 IPSVQQBNTHYMJM-DGIBIBHMSA-N 468.164 4.413 0 1 JIAF Cc1oc2nc(Br)nn2c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587681851 LMVIFYKSUUAMLY-GYKQLYQFSA-N 458.129 4.093 0 1 JIAF CCOC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587770538 QSGZJXJDPAGBHN-JWCWZOIMSA-N 485.394 4.280 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12CCCC(Cl)(Cl)C2(O)O 961782414 YCMSFYWWLRIDPK-FQEVSTJZSA-N 457.398 4.072 0 1 JIAF C[C@]1(c2cc(I)ccc2F)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713035 NQCBSCPNSLEEHF-RDJZCZTQSA-N 497.201 4.451 0 1 JIAF Cc1cccc(C)c1[C@@]1(c2cccc(CN3CCN(C)CC3)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962923701 RTLXJERPAMTAHE-FREGXXQWSA-N 487.619 4.081 0 1 JIAF COC(=O)c1ccc2nc([C@]3(C)NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)[nH]c2c1 962953055 KGBBJPWNCYBTEA-JOCHJYFZSA-N 459.468 4.283 0 1 JIAF Cc1cc2c(cc1O)[C@]1(C[C@@H](C)CC(=O)[C@@H]1CC(=O)c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963492499 RJPKMUWFCVFHDB-WFNCXCKFSA-N 455.938 4.036 0 1 JIAF CC(C)CC[C@H]1CCC[C@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963663505 ARCSWXKQVSCADT-PUWQJRQGSA-N 464.606 4.232 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccccc1 1772600157 ODQGXNCXLBCWNH-QHCPKHFHSA-N 462.575 4.034 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)[C@H](C)N(C(=O)C1CC1)CC2 1772622934 JDZZALPMHQTADO-INIZCTEOSA-N 485.579 4.479 0 1 JIAF CCC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1 1772634232 BQJVVKXSYPWHHR-UHFFFAOYSA-N 470.442 4.021 0 1 JIAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1csc(C(C)C)n1 1857599438 BQVUHAYXKLYPFT-UHFFFAOYSA-N 462.579 4.091 0 1 JIAF CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)cc1Cl 1857604792 OSNZUISQROCPPF-UHFFFAOYSA-N 461.971 4.151 0 1 JIAF NC(=O)c1ccc(OC[C@H](F)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)cc1 1857756784 XXNAUZJFFSUYHW-XMMPIXPASA-N 465.544 4.055 0 1 JIAF COCCN[C@@H]1C[C@H](c2ccc(F)c(F)c2)N2[C@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@H]2C1 2356298249 FTFPAKIBHHEAPV-VWTZHMDJSA-N 469.532 4.027 0 1 JIAF CC1=C[C@H](CNCCN2CCOCC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356300306 GVJJNDSBOVPVTR-QZNHQXDQSA-N 456.606 4.195 0 1 JIAF CCN(CC)CCSCC(=O)O[C@@H]1C[C@H](C)[C@H](O)[C@H](C)[C@@]23CCC(=O)[C@@H]2[C@@]1(C)[C@H](C)CC3 2356488932 DSJJHTJTNMPLKF-GREJDECISA-N 467.716 4.412 0 1 JIAF COc1cc(O)c([C@H](CC(=O)N2CCC[C@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661431 DTWPOSZKXXBJEQ-QFBILLFUSA-N 473.566 4.216 0 3 JIAF CCN(CC)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2ccc(=O)oc12 13661495 JXWIWLZGQNPZAO-SFHVURJKSA-N 499.560 4.226 0 3 JIAF O=C(NCC1CCCCC1)C1(C[C@H]2CC(c3cccc(Br)c3)=NO2)CCNCC1 15924902 JWAWTMWKNWPVAO-HXUWFJFHSA-N 462.432 4.399 0 3 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61926925 BXZFVHGRLRFKAN-RUZDIDTESA-N 482.989 4.046 0 3 JIAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 4055365 TYJLBHFLSORKDM-IEBWSBKVSA-N 469.738 4.486 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4204958 HPBUBNYYNGWHPO-ILBGXUMGSA-N 464.518 4.146 0 1 JIAF Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccccc2)CC1 13529309 LEJULLXRCKWRTM-RUZDIDTESA-N 458.602 4.372 0 1 JIAF c1ccc(CCNCc2cccc(COc3nn4c(C5CC5)nnc4c4ccccc34)n2)cc1 26501424 DNSRWZBFBUGUMA-UHFFFAOYSA-N 450.546 4.461 0 1 JIAF O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccc(F)cc1 27636792 FCALGFKFZFJXQS-UHFFFAOYSA-N 484.019 4.267 0 1 JIAF Brc1cc(Br)c2c(c1)[C@@H](NCCCNc1nc3ncccc3[nH]1)CCN2 28364177 IGZZASHRDRBDOT-AWEZNQCLSA-N 480.208 4.431 0 1 JIAF O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1 29133447 VDHDXBKDWKOEOB-SANMLTNESA-N 487.040 4.083 0 1 JIAF COc1ccc(CNCc2ccsc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)s1 45194878 BYBPLBADGJZBQG-UHFFFAOYSA-N 491.704 4.149 0 1 JIAF O=C1CCC(=O)N1CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1 49785321 OFYCPZYSYANJMI-GDLZYMKVSA-N 499.519 4.453 0 1 JIAF O=C(O)[C@H]1CCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1 72315351 MCAJNOMQZFSKQR-HSZRJFAPSA-N 491.487 4.339 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)NCCCN3CCCC3)cc2)cs1 82069839 DKXJYJHVYPMNOQ-UHFFFAOYSA-N 492.645 4.355 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCc3ccc(C)cc3)c3cc(OC)c(OC)cc3n2)CC1 82130788 GELMKVVBSQZQIY-UHFFFAOYSA-N 464.566 4.347 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(=O)c2ccccc2)CC1 95796068 NNSKQEMQQFDYHW-VWLOTQADSA-N 473.617 4.120 0 1 JIAF COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ncc(C)o5)C4)C[C@@H]3C(=O)O)c2c1 96905574 BGFPIPZBVVNWFE-WOXHPACHSA-N 479.577 4.322 0 1 JIAF CC(C)(C)n1nnnc1[C@H](c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1)N1CCc2ccccc2C1 96909683 SZJJXLUIZFDFSH-UIOOFZCWSA-N 493.615 4.430 0 1 JIAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(CN(C)C)ccn34)c12 117893788 MBVYQQZVACAOHH-UHFFFAOYSA-N 467.577 4.312 0 1 JIAF C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O)C(=O)O 118924927 CNWPIIOQKZNXBB-GPOFEMNNSA-N 450.660 4.475 0 1 JIAF O=c1n(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)cc(O)n1CC1CCC1 169729166 MQRNWVJMZPQMTB-UHFFFAOYSA-N 450.558 4.391 0 1 JIAF COC(=O)CN1C[C@H](Nc2nc3ccc(C)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1 206697690 ZIUJLGGIFGGLGO-DQEYMECFSA-N 484.556 4.033 0 1 JIAF O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1)N1CCC1 221396411 URJCFTFWQZOXMS-TZIWHRDSSA-N 472.992 4.366 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]2(C)CC[C@@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 221517856 QDUVMXKXDXAPQY-XUZZJYLKSA-N 486.494 4.127 0 1 JIAF COCO[C@@H]1C[C@@H]2CC(=O)CC[C@]2(C)[C@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCC(=O)OC)[C@@H]21 299854774 ANNLUOJLPDZNSY-ZSVMDHGQSA-N 464.643 4.374 0 1 JIAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cs1 587019130 HSBVVQHYDJRDHO-UHFFFAOYSA-N 453.528 4.017 0 1 JIAF CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360433 NOKKEHLPEZQCHP-ILBGXUMGSA-N 486.565 4.054 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c1)[C@@H](C2)C3=O 587443950 NJVLDRGXLXWDKG-GBXCKJPGSA-N 450.535 4.241 0 1 JIAF COc1ccc([C@]2(CS(=O)(=O)c3ccc(C)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587447677 COZWTRJYQYAFKU-GJZUVCINSA-N 464.539 4.129 0 1 JIAF COc1cc2c3c(c1)O[C@@](CSc1ncc(CO)n1C)(c1ccc(Cl)cc1)[C@@H](C2)C3=O 587448676 LGEHOBAUHDFLKR-MBSDFSHPSA-N 456.951 4.010 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587581652 IPLHPYBUYGFAEM-RCZVLFRGSA-N 474.513 4.270 0 1 JIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCCCC1 587593177 JUTCFRHGKDLDBI-LBNVMWSVSA-N 489.524 4.495 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CSc1nnnn1-c1ccccc1)c1ccc[nH]1 587607527 MYJJADQSMXXTEE-GJZUVCINSA-N 497.536 4.345 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@H](C)C(=O)N(C)C 587739417 GWKQVENSCGLVTK-SOHPYSCWSA-N 479.390 4.466 0 1 JIAF COc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCC(=O)O 587794131 OIHGTQGGGGNBHA-XUSGNXJCSA-N 452.320 4.248 0 1 JIAF COc1ccc([C@]2(/C=C/C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587806189 IOKFNHTTXDJLTK-PYZLOHKOSA-N 450.304 4.024 0 1 JIAF O=C(O)CCn1cc(-c2cccc(NC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)c2)nn1 653831273 AAMVQPDEMJOINX-RUZDIDTESA-N 499.527 4.026 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962642129 NOZSSMZEDALSMI-APJNYFBKSA-N 491.632 4.059 0 1 JIAF O=C(O)C1=C[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2cc(Cl)ccc2O1 962926039 SNPXBEGAYRZMCX-CPJSRVTESA-N 479.872 4.041 0 1 JIAF COc1cc2c(cc1OC)[C@@](C)(CC1(C(=O)O)CCC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796407 PPRSVEHASBZFHJ-HHHXNRCGSA-N 490.556 4.313 0 1 JIAF Nc1cc(Cl)ccc1NC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2)cc1 1772631401 VEPMPOQJMHGPQF-UHFFFAOYSA-N 461.883 4.032 0 1 JIAF CCn1cnc(C(=O)Nc2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)n1 1857600304 YRBIAHQWXMZCAO-UHFFFAOYSA-N 466.545 4.204 0 1 JIAF CCO[C@]1(c2cc(OC)c(OC)c(OC)c2)c2c(cc(OC)c(OC)c2O)[C@H](O)[C@@H](C)[C@@H]1C 2356522278 BNOJRDCSTNIEHV-QEPOMOJGSA-N 462.539 4.035 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]4(C)CCC[C@@](C)(CO)[C@H]4CC[C@]23C)[C@H]2C[C@H]3OC(=O)C[C@@]13O2 2356787236 BIEGPDCQAUHIKP-WAOYKQOPSA-N 474.638 4.413 0 1 JIAF O=C(NCc1ccccc1)[C@@H]1C(c2ccc3c(c2)OCO3)=Nc2ccccc2N1C(=O)c1ccco1 103061211 JJADWWCILMQGHB-SANMLTNESA-N 479.492 4.475 0 3 JIAF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)c1OC 769730 SJFZDJWEIFHBNH-IGKIAQTJSA-N 473.573 4.221 0 1 JIAF Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@H]([C@@H](C)C(=O)NCc1cccs1)C2 25206325 RUBVYZXIMDHNHH-CTNGQTDRSA-N 456.652 4.133 0 1 JIAF biogenic O=C(NC1(C(=O)NCCc2ccccc2)Cc2ccccc2C1)OC1C2CC3CC(C2)CC1C3 26152983 FONKERDJIZSXKE-UHFFFAOYSA-N 458.602 4.434 0 1 JIAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1 26270303 GZVZFHVZVPWHDV-UHFFFAOYSA-N 468.601 4.084 0 1 JIAF CC(=O)c1ccc(CC[C@@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)cc1 26825437 MXGWACYPTYGRMU-HRIVNRNJSA-N 472.622 4.165 0 1 JIAF O=C(O)[C@H]1C[C@@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 28568234 BAFNRJAFKSSKNK-MNHFLQJXSA-N 494.485 4.476 0 1 JIAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)NCC(F)(F)F)s1 28827375 UCUDEDZIYPIDMZ-ZBEGNZNMSA-N 492.514 4.409 0 1 JIAF COc1cc(OC)c2c(=O)cc(-c3ccc(OCCCN4CCCCC4)c(N)c3)n(C)c2c1 40405123 FTSIQOGSIVSORA-UHFFFAOYSA-N 451.567 4.060 0 1 JIAF O=C1C[C@@H]([S@@](=O)Cc2nccs2)N1CCOCCCCCCc1ccc(Cl)cc1 45168332 LABGZDDYEVHGKW-ONOMSOESSA-N 455.045 4.423 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72142889 RLOROTNHUCUAFZ-NRFANRHFSA-N 481.380 4.018 0 1 JIAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCCc3ccccc3)c2cc1OC 82128310 ONJVUGZFATXAJV-QHCPKHFHSA-N 458.562 4.471 0 1 JIAF O=C(Cc1cccnc1)N[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1 95588171 BGLDOMKPCPRMTR-HSZRJFAPSA-N 484.947 4.004 0 1 JIAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95873171 WYDYTCUPJRILFB-JBRSBNLGSA-N 472.676 4.319 0 1 JIAF CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4C[C@@H]5CC[C@@H](C4)C5N4CCCC4)cc3)cc2C1 101698915 ZBQHGPSGVFGJFB-ZEQRLZLVSA-N 472.633 4.221 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@H](O)[C@H](C(=O)OCC)[C@@H](c1cccc(OC)c1)C2 169691519 DSVSYGDHEVHXFE-GVCORALISA-N 490.556 4.190 0 1 JIAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 169706620 ZQHZICOJSNIGEO-UHFFFAOYSA-N 457.586 4.159 0 1 JIAF CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCCC(=O)N4)c2)cc1 203845657 OYFMTQQZLLISTG-UHFFFAOYSA-N 476.602 4.446 0 1 JIAF COCC(=O)n1ccc2cc(-c3csc(NC(=O)c4cc(OC)cc(OC)c4)n3)ccc21 208991754 FUEJXGMJCAGRKX-UHFFFAOYSA-N 451.504 4.321 0 1 JIAF NC(=O)c1cc(NCc2cccc(F)c2)nc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)c1 261184229 WWVQLIDDZJGLTP-IYARVYRRSA-N 468.964 4.329 0 1 JIAF CC(C)C[C@H](NC(=O)Cn1ccc2cc(NC(=O)c3ccnc4ccccc34)ccc21)C(=O)O 299833175 KHUHNZVCIOGJOW-QFIPXVFZSA-N 458.518 4.057 0 1 JIAF Cc1c(Br)cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1C 586942332 JZFVFFDSBBICSE-UHFFFAOYSA-N 479.219 4.245 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)CC2)cc1 586954396 BRYBMRMORDHGQW-UHFFFAOYSA-N 474.455 4.489 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587140075 BGMVEUCPIVGPHF-KRWDZBQOSA-N 451.911 4.003 0 1 JIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cncc(Br)c2[nH]1 587168485 XSWXQXFXISJHQN-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342405 DWDLLNJZGUXNRE-SNIAFACESA-N 468.525 4.325 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587369878 QSZPEXREZGSCDQ-DEOSSOPVSA-N 481.545 4.422 0 1 JIAF CNc1nc(N)c([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587371727 CWCHBKONMSGMPR-CPJSRVTESA-N 461.518 4.914 0 1 JIAF COc1cc2c3c(c1)O[C@]1([C@H](c4cc(C)ccc4C)C(=O)NC14CCC(OC)CC4)[C@@H](C2)C3=O 587440569 PACOYBVPGLXPIZ-SRWREYEASA-N 461.558 4.040 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Br)cnc2nccnc12 587540028 GTOFQUBMZOLLFZ-OXJNMPFZSA-N 450.248 4.196 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587578527 APMMZWMSQAKJAH-RCZVLFRGSA-N 456.454 4.376 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587607256 LSCDTCUKAAJKBL-RCZVLFRGSA-N 467.543 4.300 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)/C(=C/c3ccccc3)NC(C)=O)c(=O)c3ccccc23)c(O)c1 587666369 DOOPNQUHTLDLJY-UQQQWYQISA-N 496.567 4.433 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCC(C(N)=O)CC2)(c2ccc(Cl)cc2)N1 587705218 XQLPRZLTLMEKNJ-LFVRLGFBSA-N 494.836 4.217 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(C)C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587795630 RTBKUZILBMDVMT-FATZIPQQSA-N 478.358 4.285 0 1 JIAF CC[C@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1 618007422 DPBKPNIAUDJMAG-NSHDSACASA-N 452.399 4.217 0 1 JIAF Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)C2CC2)C1 653781579 GMAYFNOHSBTWNT-LJQANCHMSA-N 454.534 4.441 0 1 JIAF CN(C)C1(C(=O)Nc2cccc(C(F)(F)F)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653856808 AXYJYZXEBHIVPM-UHFFFAOYSA-N 486.542 4.395 0 1 JIAF CCOc1ccc2nc(NC(=O)C[C@]3(C)N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)sc2c1 962971930 SXRACSBRYSPKBC-QRQCRPRQSA-N 495.935 4.470 0 1 JIAF CCOC(=O)CC[C@@]1(c2cc(OC)c(OC)cc2OC)c2ccc(F)cc2C[C@@H]2CCCN21 963101214 JOALBAAUINIWNB-SIBVEZHUSA-N 457.542 4.459 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(Cc1ccccc1)c1ccccc1N 963136481 FSKIDHGNHOGFND-CPJSRVTESA-N 465.575 4.458 0 1 JIAF COc1ccc([C@]2(c3ccco3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963176350 HOPPZGHVRABGDG-JXFKEZNVSA-N 452.816 4.246 0 1 JIAF O=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)nc1 1772575959 FUANNVQPXVWGDL-CMDGGOBGSA-N 478.512 4.045 0 1 JIAF COc1ccc(CCN(C)[C@@H]2CC=C[C@H](N3C=Cc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC 1857534978 SDXJEDVALBTNCS-RPWUZVMVSA-N 492.616 4.338 0 1 JIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@H](C)N[C@H]2C 1857593489 BGRFOYDBKLQJDW-STQMWFEESA-N 462.616 4.324 0 1 JIAF O=C(CCc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 1857614091 OENHPPNGMAZPGU-MUUNZHRXSA-N 496.611 4.303 0 1 JIAF C[C@@H](NC(=O)c1cc(-c2ccc(F)cn2)cc(C(C)(C)O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1 1857642889 ANTSFTFTJYTWMX-CYBMUJFWSA-N 463.431 4.258 0 1 JIAF C=CC(=O)NC[C@H]1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1 1857651883 OQTKPKMOPDOJNM-LJQANCHMSA-N 472.545 4.284 0 1 JIAF Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2cncnc21 1857656479 RCWHTHNMGNVCSY-UHFFFAOYSA-N 453.424 4.061 0 1 JIAF CC(=O)O[C@H](CCC(C)(C)O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@]5(CC[C@H](O)C[C@]45O)[C@H]3CC[C@@]21C 2356800209 PVEQNWMWSVQBPG-TZYSCHSVSA-N 492.697 4.229 0 1 JIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@@H](N)C=C4)CC4(CCCC4)C3)C[C@H]3CC[C@H](CO)[C@@](N)(C2)[C@H]31 2356863496 URFUEAASHGCKEN-OZAZIJTQSA-N 469.714 4.355 0 1 JIAF CCCOc1ccc([C@@H]2CN3C(=O)CN(CCC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2131511 LDLLQQPQLQFWIF-WTYVLRPYSA-N 475.589 4.407 0 1 JIAF biogenic Cc1c(C)c2c(c(C)c1O)[C@H](CN(C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 3985907 ICIVVTHCJYUIFR-LEWJYISDSA-N 498.645 4.477 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCN(CC)CC 4212584 YUWPARLGPAOXEX-VXKWHMMOSA-N 463.619 4.184 0 1 JIAF CN(Cc1ccccc1)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 11363998 WJCYPASOCAUDMO-UHFFFAOYSA-N 471.561 4.204 0 1 JIAF CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)c1 28822771 YONIHIOBDIZSOE-XMMPIXPASA-N 483.524 4.317 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@H](c2c(Cl)cccc2Cl)O1 28974657 KPOOWOVUIGTTOK-JYCIKRDWSA-N 458.242 4.061 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2CCc3nc4ccc(C(F)(F)F)cn4c3CC2)n1C 29127253 WKIHYCMRGGUMCH-UHFFFAOYSA-N 491.543 4.028 0 1 JIAF COCCNc1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1 73159013 CCTIPTYZBUJCCE-UHFFFAOYSA-N 487.944 4.343 0 1 JIAF COc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@H](C(C)C)N3)cc1 82206081 BOCILMRGUCEGFN-XMMPIXPASA-N 470.573 4.282 0 1 JIAF CCc1ccc(Cc2cc(OC)cc3c2OC[C@H]([C@@H]2COc4ccc(OC)cc4[C@@H]2O)[C@@H]3O)cc1O 85592986 LHIIKDABWSKOCA-RQDZCNCFSA-N 492.568 4.347 0 1 JIAF biogenic,in-vitro C[C@@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 85627757 CNWPIIOQKZNXBB-DSPVYDTRSA-N 450.660 4.475 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95873369 PAYVNEJBARTKTP-OYUWMTPXSA-N 498.595 4.245 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](Nc1ccc([C@@]2(C)NC(=O)c3ccccc3N2)cc1)c1ccncc1 96909641 HEBLCVVNEYWUMQ-BKMJKUGQSA-N 468.565 4.053 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1CNC(=O)CNC(=O)CCCCC1CCCCC1 100664981 DZRVXKRLDRZCHP-CRNKGJCESA-N 476.658 4.354 0 1 JIAF CCOC(=O)COc1ccc(Oc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2Cl)cc1 103182957 ZARGKXDSRSPVFK-UHFFFAOYSA-N 471.819 4.264 0 1 JIAF CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc(-c3ccc(C)cc3)cc(-c3nccs3)c2)CC1 113765441 UMCMLNYJGNZEOI-LJQANCHMSA-N 462.619 4.068 0 1 JIAF CC(C)c1cc(Nc2cc(N3CCN[C@@H](C)C3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1 140170258 PFRMSWAALMDVCL-KRWDZBQOSA-N 473.585 4.132 0 1 JIAF COc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1 141994588 AESOLJVLORXMKZ-UHFFFAOYSA-N 490.484 4.326 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1CC(=O)c3ccccc31)CC2 144076487 SXPWDEOEZFDZDO-QFIPXVFZSA-N 473.500 4.383 0 1 JIAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5ccccn5)cn3)[C@H]12)COC(=O)N4 169349839 JFKXIOUYXPTWBQ-DZHGCLQBSA-N 459.546 4.249 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1ccccc1OCCO 169695438 WXNDDTSQBUXWCN-XZOQPEGZSA-N 463.555 4.285 0 1 JIAF COc1ccc(Cc2nc(Nc3ccc(OC)c(OC)c3)nc(SC3=NCCS3)n2)cc1OC 169700660 UWKDKMYSAXPHGM-UHFFFAOYSA-N 499.618 4.435 0 1 JIAF CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccc(C(N)=O)cc3-4)cc2)C1 169703904 OVYJFJXATSHOSL-UHFFFAOYSA-N 466.541 4.032 0 1 JIAF CCN(C)C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709665 VXIVHQZGAVCMTK-JLMWRMLUSA-N 474.552 4.496 0 1 JIAF O=C1O[C@@H](CN2CCN(c3ccccc3F)CC2)CN1CCCNc1ccnc2cc(Cl)ccc12 200454249 SCDUVBNBLXLMTB-FQEVSTJZSA-N 498.002 4.472 0 1 JIAF CCc1nn(CCOC)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 220301651 OYMMHSBUFOLNEY-OAQYLSRUSA-N 464.957 4.155 0 1 JIAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(F)cc2)S3)cc(OC)c1OC 473172528 XGXBIOABPFFVCL-UGKGYDQZSA-N 496.520 4.345 0 1 JIAF COc1cc2nc(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2cc1OC 586915615 OUNMDLJQSJMNFL-MLPAPPSSSA-N 452.507 4.395 0 1 JIAF Cc1ccc(S(=O)(=O)N2C[C@H]3c4nc5ccc(O)c6c5c(c4[C@@H]3C2)-c2ccccc2C6=O)cc1 586994430 RPCLWVJZEHNRBO-RTBURBONSA-N 468.534 4.346 0 1 JIAF Cc1nc2[nH]c(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc2cc1Br 587004833 ZHAQIOGQZPPPIL-SECBINFHSA-N 451.118 4.427 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2c(Cl)c(Br)cnc2[nH]1 587181319 XXRKDSABJQBESH-UHFFFAOYSA-N 479.503 4.236 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Br)ccnc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587238431 DDZUXDJZWVWFDT-CJAGKMTESA-N 451.365 4.275 0 1 JIAF C[C@@]1(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343889 DTRMRNOIYPQFCC-GJZUVCINSA-N 459.429 4.345 0 1 JIAF COC(=O)[C@H](Oc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC)c1ccccc1 587439655 MCKOCQMXCCBZKG-WGURPXDASA-N 460.482 4.486 0 1 JIAF CCn1ncc(I)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587566782 ANPVFOLUEKGCQS-JXFKEZNVSA-N 476.270 4.090 0 1 JIAF CCOC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587589588 VTTLYYYUTVGXCK-OWWOZPERSA-N 483.517 4.055 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C(Br)=C(/Br)C(=O)O)N1 587670254 JMQKYMDHRQPXCM-YRULFQBXSA-N 471.946 4.250 0 1 JIAF CCCN1C(=O)[C@](O)(C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767377 IVLSZDMRMRTTID-SBQFXOPASA-N 461.375 4.372 0 1 JIAF CC(=O)Nc1sc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C(=O)O 587841764 CKENGHPUUWYAID-LILOVNGRSA-N 455.349 4.412 0 1 JIAF CN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(C[C@H]4CCCN4)C3)CC2)n1 653851022 XTNGTZQKTPMVEY-OAQYLSRUSA-N 489.495 4.464 0 1 JIAF COC(=O)CC[C@]1(c2ccc(Cl)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962676918 XZXXYGKDHKCEBF-LOSJGSFVSA-N 452.938 4.184 0 1 JIAF Cn1c([C@@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)nc2cc(C(F)(F)F)ccc21 962963024 IFQFWNAQLSKHQB-DJJJIMSYSA-N 459.802 4.386 0 1 JIAF COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1OCc1cccnc1 962999253 UNLLBFFBHFTPAM-VGSWGCGISA-N 460.864 4.289 0 1 JIAF C[C@]1(c2cc([Si](C)(C)C)on2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963413322 GHBZLFOERHEAQX-FNZWTVRRSA-N 473.605 4.116 0 1 JIAF CCOC(=O)CCn1cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963441108 AFVBVVIDEYTFDU-JYFHCDHNSA-N 485.540 4.164 0 1 JIAF Cc1cc2c(cc1O)[C@]1(C[C@H](C)CC(=O)[C@@H]1CC(=O)c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963492497 RJPKMUWFCVFHDB-UTEFMNRESA-N 455.938 4.036 0 1 JIAF C[C@@H](O)CN1CCN(C(=O)CSC(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1 1772585605 BXPYHEKMLYUZTR-MRXNPFEDSA-N 453.435 4.341 0 1 JIAF CC1(C)O[C@H]2CN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)C[C@@H]2O1 1772588319 DHGBZTVUDBZYDW-OALUTQOASA-N 459.424 4.417 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)n2)c1 1772632318 CGBXNRXVAANRBC-UHFFFAOYSA-N 472.471 4.041 0 1 JIAF C[C@H]1C[N@@]1P1([N@]2C[C@@H]2C)=N[P@@]([N@]2C[C@@H]2C)([N@@]2C[C@H]2C)=N[P@@]([N@]2C[C@@H]2C)([N@@]2C[C@H]2C)=N1 1857624184 NGZPBOGBIKWFQY-ZOBXGUOCSA-N 471.471 4.063 0 1 JIAF Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3c2ccn3C)cc1 1857632271 FGDRTPLBGLELOC-UHFFFAOYSA-N 470.464 4.006 0 1 JIAF C[C@@]1(CO)[C@H]2Cc3sc(-c4cccnc4)nc3[C@H](CC(=O)N3CCCCC3)[C@@]2(C)CC[C@H]1O 2356311750 NRSYVEVGWNSPGX-VDOLTEJLSA-N 469.651 4.023 0 1 JIAF C[C@H](CCC(=O)NCc1cccnc1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356755026 BTUDVRAFZMGNEC-APYFXNORSA-N 498.708 4.076 0 1 JIAF COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccnc2)=NO1 12725741 HVSNNZMECFVVSW-JOCHJYFZSA-N 467.529 4.077 0 3 JIAF COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(Cl)c4)C(=O)N23)cc1 12726557 SYWPMSLZWCINRG-QIRMHMFVSA-N 495.963 4.031 0 3 JIAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCCN1CCCC1 4205046 QGYKWCUZOQHKNB-ISKFKSNPSA-N 455.986 4.433 0 1 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc3c(c2)OCO3)[C@@H]1c1c[nH]c2ccccc12 9559693 MGBNJFUMOLPXTL-DQEYMECFSA-N 453.498 4.124 0 1 JIAF Cc1cc(C)c(CNC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1 13801658 PNTGWVKICWGCNZ-UHFFFAOYSA-N 453.973 4.354 0 1 JIAF CCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(C)[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 26980746 AGFIFEHXVGJKHW-OCTBHDBUSA-N 462.558 4.160 0 1 JIAF CO[C@H]1O[C@H](C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 44386996 QMEUMOLROUFAFX-SQXGYUILSA-N 490.508 4.054 0 1 JIAF O=C(CNS(=O)(=O)c1ccccc1C(=O)O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 49792938 DETCJXKUURQYRY-UHFFFAOYSA-N 479.341 4.276 0 1 JIAF Cc1ccc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1 71329675 ADWCAKSAEQUTHQ-UHFFFAOYSA-N 464.533 4.161 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1 72178476 HBRXCEFLDPQJOR-SFHVURJKSA-N 462.934 4.479 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@H](c2ccccc2)CN3)cc1 82209199 LTYSYEOUWLUXGH-DEOSSOPVSA-N 468.557 4.084 0 1 JIAF O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(F)cc2-c2ccn[nH]2)c(Cl)c1 95581256 NACXACLLNMNXKW-UHFFFAOYSA-N 451.892 4.314 0 1 JIAF CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)[C@H](O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1 96173236 JUWCRUKNQPMJSF-KVOKEACQSA-N 499.051 4.195 0 1 JIAF Cc1cc2nc(NC(=O)N3CC=C(c4ncc([C@H](O)CO)cc4Cl)CC3)sc2cc1C 141070844 LIFBGZYXBCLERO-GOSISDBHSA-N 458.971 4.308 0 1 JIAF CC1(C)CN(C(=O)CC2(NC(=O)c3ccccc3)CCOCC2)CC[C@]1(O)c1ccc(Cl)cc1 141532649 LTJYHAFLKWBRGW-MHZLTWQESA-N 485.024 4.155 0 1 JIAF Cc1ccc2nc(N3CCNCC3)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1 141823240 ZMCFAAJGGLPCSQ-UHFFFAOYSA-N 470.552 4.351 0 1 JIAF CCn1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C 148750709 ACPWSGXTGYUGNF-UHFFFAOYSA-N 492.519 4.196 0 1 JIAF O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC(F)(F)F)CO1 219780297 XESHOZUPNVYMMT-HNNXBMFYSA-N 499.808 4.154 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CCc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 299878270 ISUMDRAWYCHJOD-SDUSCBPUSA-N 466.622 4.161 0 1 JIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299887740 ZIDSPJCBMBFNFR-ZWEKWIFMSA-N 457.574 4.399 0 1 JIAF COC(=O)c1cc2[nH]c(CCc3nnc(-c4cc(F)ccc4Br)o3)nc2cc1OC 587156950 DHWCNNJLABRMTF-UHFFFAOYSA-N 475.274 4.095 0 1 JIAF Clc1ncc(Br)c2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587185804 ADEOHDPITMFBIT-UHFFFAOYSA-N 474.487 4.293 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@@H](NC(C)=O)c3ccc(C)cc3)[nH]c2c1 587217714 YOKGOMLMRGHCMR-JOCHJYFZSA-N 478.574 4.101 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587230421 IXYORGADVDUJKJ-DLBZAZTESA-N 491.013 4.054 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(C=C(C)N(Cc3ccc(OC)c(OC)c3)C(=O)C1)CC2=O 587474242 DEQDTSXXSUBZRC-SANMLTNESA-N 451.519 4.402 0 1 JIAF O=C(c1cn2cc(Br)ccc2n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656544 FXZJUFPTDKPUIE-UHFFFAOYSA-N 463.266 4.301 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H]3COCCO3)c(=O)c3ccccc23)c(O)c1 587661397 PDMJQGBZSSZCTF-XMMPIXPASA-N 479.577 4.231 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc(O)c(C)c3O)c(=O)c3ccccc23)cc1OCC 587668706 BWAZVQPGYRORMX-UHFFFAOYSA-N 460.486 4.269 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587762019 CMPAIOFXNTWKKM-QKVFXAPYSA-N 458.331 4.493 0 1 JIAF CCOC(=O)/C=C1\CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587769244 NOJVSJOENGUNLL-HYXOZGJDSA-N 497.405 4.448 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 587867057 RILNWVVLHBAKCT-ZWOKBUDYSA-N 482.528 4.334 0 1 JIAF COc1ccc(C2=NN3C(=O)COc4c(Br)cc(Br)cc4[C@H]3C2)cc1 653692028 KOXHWAVHYZWGQG-MRXNPFEDSA-N 466.129 4.290 0 1 JIAF O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCCN=c1c2c([nH]c3ccccc13)CCCC2 653707718 IJTIBWLFWBPDNR-CXHUGHNWSA-N 455.558 4.452 0 1 JIAF COc1ccc([C@]2(CCCCCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963023888 IVDIDWOZSOOLKX-QLXKLKPCSA-N 452.551 4.036 0 1 JIAF COc1ccc(Cn2cccc2[C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963135059 CXNUZEUZYFAQTD-UXHICEINSA-N 469.563 4.337 0 1 JIAF COc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cn1 1772600089 KPDJMNNIRFOZKD-FQEVSTJZSA-N 483.597 4.105 0 1 JIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc(F)cnc2F)c1 1772618562 LQQRSFLBGNQCRF-OAHLLOKOSA-N 496.848 4.413 0 1 JIAF Cn1c2ccc(N)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21 1772633234 LLYGNMKKAWAMPI-UHFFFAOYSA-N 461.591 4.001 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3C)o2)[C@H]1NC(C)=O 1857539399 ZDPIGLYOLKPJSU-ICDZXHCJSA-N 454.567 4.206 0 1 JIAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ncc(-c4ccccc4)s3)CC2)N1 1857575698 HUQQOALYKBWWCQ-FQEVSTJZSA-N 463.485 4.009 0 1 JIAF O=S(=O)(NC[C@@]1(O)C[C@H](c2ccccc2)Oc2ccccc21)c1cccc(Br)c1 1857594331 AFFFNNZKUVBKJA-YADHBBJMSA-N 474.376 4.139 0 1 JIAF Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)c(F)c3)c(C)cc2=O)cc1 1857633315 NCFYMZXTOGBTPL-UHFFFAOYSA-N 470.464 4.304 0 1 JIAF CCOC(=O)C1=CC(=CCn2ccnc2CC(C)C)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 2356353622 RNHFSPQIQULIRJ-QFIPXVFZSA-N 482.577 4.088 0 1 JIAF COc1cc([C@H](CC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)c2oc(C)cc(=O)c2O)ccc1O 2356731913 LGEDGAZCSQUEMY-BXKMTCNYSA-N 491.544 4.280 0 1 JIAF CC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]([C@@H]1C(C)(C)OC(C)=O)[C@@H]1O[C@@H]2CC(C)=CCC[C@]1(C)OC(C)=O 2356765866 UOMBURBYNOYDKO-HHDRFEMASA-N 462.583 4.288 0 1 JIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C=CC(C)=C[C@H](CO)CCOC(C)=O 2356767009 LCDKUZKKOVUODK-HDQDOCHHSA-N 476.610 4.463 0 1 JIAF C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@H](C)[C@H]2[C@H]1O 2356852079 QMXFOBFMPPJCNN-ZCGPBWILSA-N 457.659 4.078 0 1 JIAF O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1F 2940523 APUTYMNCRFBYNJ-UHFFFAOYSA-N 465.138 4.153 0 3 JIAF COc1ccc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)cc1OC 4409613 SRKOQYHTRVFFAF-RUZDIDTESA-N 478.545 4.445 0 3 JIAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@@H]2c2cccc(Cl)c2)nc1C 1789786 JDMOETRTZCFBLV-HOTGVXAUSA-N 472.906 4.031 0 1 JIAF O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Nc3c(Cl)ncnc3Cl)n2)n2n1CCC2 3948440 PPRBZBMLEKWMOI-UHFFFAOYSA-N 458.284 4.157 0 1 JIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4038987 ZIDSPJCBMBFNFR-KLJDGLGGSA-N 457.574 4.399 0 1 JIAF O=C(c1cnsn1)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12047514 YUNKNFFGLCSMRF-RUZDIDTESA-N 457.555 4.438 0 1 JIAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@@H](NC(=O)Nc3ccccn3)CCc3ccccc32)c1 13798812 GVPGJYJMZOBGIK-QFIPXVFZSA-N 486.576 4.281 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@@H]4[C@H](C2)N(CC2CC2)CC[C@]341 25995103 URWDYRQKPWUVAP-UZIYYNMQSA-N 489.656 4.117 0 1 JIAF CCC1(CC)C(=O)N(C(=O)NCCCC(=O)c2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 27207010 SWVKNKJBJAILPJ-QHCPKHFHSA-N 452.507 4.111 0 1 JIAF COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccccc1C 27519713 QKJGJPYSYJQOIN-BBYKJUTGSA-N 455.558 4.123 0 1 JIAF O=C(NCCCN1CCCC1)OC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 28880091 XMVXRDVOJDNQTO-NRFANRHFSA-N 492.041 4.062 0 1 JIAF CC(C)c1ccc(-c2ccc(S(=O)(=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801842 UHEMMICIPFAOHZ-DEOSSOPVSA-N 491.565 4.390 0 1 JIAF CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 43746601 QRKHJFAPDSIYQQ-GSLIJJQTSA-N 486.616 4.085 0 1 JIAF biogenic C[C@](O)(C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1)CC1CCCCC1 59784496 ZJPPBOPPXGYNJO-CUFASAIGSA-N 454.614 4.422 0 1 JIAF CCCCc1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1 71294739 RQPXCHJYNXDZAL-UHFFFAOYSA-N 487.580 4.491 0 1 JIAF CCOC(=O)N1CCN(c2nc(NC[C@@H](C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82127058 BQZFMYAASNKBKA-GOSISDBHSA-N 479.581 4.141 0 1 JIAF CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95678723 RFSXMDVZFWHRJB-RSOWOKRSSA-N 495.664 4.397 0 1 JIAF CCN(c1cc2nn(-c3ccc(NCC(C)C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O 96174171 MEPZWOMCXYZOPT-UHFFFAOYSA-N 483.638 4.116 0 1 JIAF C=CC(=O)N1CCOCCOCCOc2cc3ncnc(Nc4cccc(C(F)(F)F)c4)c3cc21 96938590 GLAIRHCSLFIZRL-UHFFFAOYSA-N 488.466 4.337 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@@]12Cc1ccc3ccccc3c1C2 101223174 WWHBVDPXSKVTSJ-ARXBJLJZSA-N 493.603 4.074 0 1 JIAF Cc1cccc(-c2[nH]c(CNc3cc(CN(C)C)ccc3F)nc2-c2ccc3ncnn3c2)n1 113387901 UQPZIEFXDJIDMD-UHFFFAOYSA-N 456.529 4.303 0 1 JIAF OC[C@@H]1C[C@]2(c3ccccc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 140901133 PLOFBQMQAHOQHM-ZHIIOGTKSA-N 462.512 4.244 0 1 JIAF CN(CCO)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706907 AVLXLHMRMWGCNQ-UHFFFAOYSA-N 486.624 4.126 0 1 JIAF CCOC(=O)CCn1c(=O)nc(Nc2ccc(OC(C)C)c(Cl)c2)n(CC2CCCCC2)c1=O 200517637 NMXZCGVWTFHWPD-UHFFFAOYSA-N 493.004 4.123 0 1 JIAF CC(C)c1cc(Nc2cc(O[C@@H]3CCN(C)C3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1 203003624 CULOUZZXZKEQOQ-GOSISDBHSA-N 474.569 4.417 0 1 JIAF Cc1ccc(-n2nc(C3CCN([C@@H]4CC[C@H]5C[C@@H]54)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204781313 NDRPCEBTEPCJNG-UWDQQESISA-N 481.604 4.454 0 1 JIAF CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1 238766019 UDUCHALKWLCKDW-KDKJCIFXSA-N 458.551 4.079 0 1 JIAF Cc1cc2c(c(O)n1)CNC(=O)c1cc(Cl)cc(O[C@H]3CC[C@H](N)CC3)c1C/C=C/CC2 299869206 UGABIBYFHYMJLY-SFWBYWLOSA-N 455.986 4.373 0 1 JIAF Cc1nc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1C(=O)N(C)C 473104929 QGJZCNZLQJHOHH-WGSAOQKQSA-N 461.603 4.198 0 1 JIAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)cc1 586945921 CVSPEQGBGSXROR-LBPRGKRZSA-N 459.877 4.359 0 1 JIAF CCCCOc1cc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c2cc1Br 586952727 GSMDBSXGRNOJJB-UHFFFAOYSA-N 459.391 4.308 0 1 JIAF CN(C)C(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587140887 UIHRQCPBVMNBGZ-UHFFFAOYSA-N 456.474 4.011 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2cc(Br)cc(F)c2[nH]1 587179371 VRRQXZMGTPUYRP-UHFFFAOYSA-N 462.060 4.327 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cccc(C(=O)O)c2[nH]1 587221097 UTEWMDLGMHMLER-SFHVURJKSA-N 453.495 4.351 0 1 JIAF COc1ccc([C@@]2(CS(=O)(=O)c3ccc(C)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587447676 COZWTRJYQYAFKU-ATIYNZHBSA-N 464.539 4.129 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1sc(N2CCC(O)CC2)nc1Cl 587610432 FYMAVPNIKJPMKT-APWZRJJASA-N 458.923 4.166 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc(C(F)(F)F)nn3)c(=O)c3ccccc23)c(O)c1 587667830 UOAHYEDSAPQOEE-UHFFFAOYSA-N 455.440 4.413 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(-c4ccncc4)[nH]n3)c(=O)c3ccccc23)cc1OCC 587669644 LLCRKNGABGKQSS-UHFFFAOYSA-N 481.512 4.335 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CC2)([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587772344 ZZNCNTPOROVLBV-PXROXKMBSA-N 469.395 4.364 0 1 JIAF CC[C@@]1(c2ccc(OCC(=O)O)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587790236 DWZNDLRELIQPDF-GTJPDFRWSA-N 452.320 4.248 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832821 DAWBGIFWDWPTDS-GTJPDFRWSA-N 450.304 4.002 0 1 JIAF Cn1cc([C@@]2(C)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cn1 962477769 UZGCWWZOXGZEFW-UHSQPCAPSA-N 494.551 4.339 0 1 JIAF O=Cc1nc2ccccc2cc1[C@@]1(c2ccco2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962622706 AYOPRBMGAXNWTL-YKSBVNFPSA-N 482.414 4.430 0 1 JIAF COc1cc([C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc(OC)c1OC 962641535 XWGFREDBRGJHNZ-UGKGYDQZSA-N 485.533 4.251 0 1 JIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@](c2cccnc2)(c2c[nH]c3ccccc23)N1 962646007 VYELBHLSNSQNAX-AUSIDOKSSA-N 453.420 4.352 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](CC2OCCO2)(c2ccc(F)cc2)N1 963188961 UTBSFTIVWPMYFK-XLIONFOSSA-N 459.823 4.103 0 1 JIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772615126 AMOLKKSTHCZXAF-UHFFFAOYSA-N 462.516 4.479 0 1 JIAF CC(=O)c1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857548178 CROTUEIJKPLJCY-VWLOTQADSA-N 465.553 4.466 0 1 JIAF Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1-c1ccc(F)cc1 1857560480 TVIMYRBJYTWVRP-UHFFFAOYSA-N 454.575 4.048 0 1 JIAF C/C=C/C(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1 1857582375 HBOJDHDHGFWFNU-HWKANZROSA-N 457.582 4.099 0 1 JIAF CC(C)C[C@H](C(=O)N[C@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2356722308 CPLBEQAZPRICIH-GSDGAUQMSA-N 472.589 4.496 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2ccccc2OC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1 95568719 BBGWIEZJXBITEP-UHFFFAOYSA-N 477.579 4.227 0 3 JIAF O=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O 13587682 ILIAIJBQDWEDLF-DVECYGJZSA-N 458.562 4.375 0 1 JIAF COc1cc(OC)cc(-c2cc3cnc(NCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1 13647875 DEEQWPIMFASFIP-UHFFFAOYSA-N 467.570 4.418 0 1 JIAF COc1ccc(CNCCCNCCCCCCCNCCCNCc2ccc(OC)cc2)cc1 27652411 YFLVFXUELNRZKO-UHFFFAOYSA-N 484.729 4.493 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc(Cl)cc2)n2nccc2N1 40394658 QUISXKDIKMCVLP-QHCPKHFHSA-N 451.933 4.313 0 1 JIAF COc1ccc2cc3[n+](cc2c1OCCCOc1ccncc1)CCc1cc2c(cc1-3)OCO2 40973289 VNWVNZXJHOYMIM-UHFFFAOYSA-N 457.506 4.331 0 1 JIAF CCC[C@@H](Nc1cncc(-c2ccc(NC(=O)NCCN(C)C)c(OC)c2)n1)c1cccnc1 43062092 FKGYBKHMVLWODZ-HXUWFJFHSA-N 463.586 4.184 0 1 JIAF COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1 64744288 KKIKKQSSRVPOIY-UHFFFAOYSA-N 495.026 4.097 0 1 JIAF in-vitro CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cccc4c3=c3ccccc3=4)cc21 72113570 IFERXAZDKVPQJG-JOCHJYFZSA-N 455.510 4.404 0 1 JIAF O=C(CSc1nnc(-c2ccc(NC(=S)NCCO)cc2)o1)c1ccc(Cl)cc1Cl 73159763 TVFFJLQZOKRGRQ-UHFFFAOYSA-N 483.402 4.297 0 1 JIAF CN1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(Cl)cc3)sc2C1 73163704 VTDYEGQZTMQHMY-UHFFFAOYSA-N 498.992 4.306 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(CC)n1 82074496 CAVWKCFMXYTURZ-JOCHJYFZSA-N 488.698 4.039 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(Cl)s3)cs2)CC1 82195902 YDRGKOFKVTXMPL-HNNXBMFYSA-N 469.032 4.231 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82200516 CLQSUWOAZLJTMN-XUJYPJAKSA-N 478.633 4.102 0 1 JIAF CC(C)Cc1cc(-c2oc3cc(O)cc(OCCO)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O 85569396 ODTNNQWQLHIUTJ-UHFFFAOYSA-N 492.524 4.443 0 1 JIAF biogenic,in-vitro C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]12C 86010751 WAJCGTCCWFRXDF-SFOFABKSSA-N 478.607 4.325 0 1 JIAF in-man O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904708 QOZXZLIIDCIPSM-PFATUAPWSA-N 493.510 4.467 0 1 JIAF C[C@H]1CN(C(=O)[C@H]2CN(C3CC3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 101337999 XCIZWKVVZYEZHT-QUNVUJPXSA-N 454.561 4.145 0 1 JIAF Cc1cccnc1-c1cc(N2CCC(C(=O)N[C@@H]3c4ccccc4C[C@@H]3O)CC2)ncc1Cl 146953050 AIOBCPALFXAIAP-WIOPSUGQSA-N 462.981 4.096 0 1 JIAF C[C@H](O)c1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 169704720 HGUINYREMXETNK-ZDUSSCGKSA-N 456.428 4.195 0 1 JIAF O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCOc4ccccc4)CC3)cccc21 206272679 VESLKGGUOOCKRO-UHFFFAOYSA-N 475.614 4.469 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C\c4ccc5ccccc5n4)CC3)c2c1 206909162 USUVWVLZERNKOX-XWEPZARISA-N 482.584 4.119 0 1 JIAF COc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3c(c12)C[C@H](C(=O)NCc1ccccc1)CC3 207207107 ZVTOPUTUABIMNX-MRXNPFEDSA-N 467.533 4.008 0 1 JIAF O=C(Cn1cc(CN(c2ncccn2)c2nc3ccccc3s2)nn1)Nc1ccc(F)c(Cl)c1 299870281 WAMFXLVNCFFUSJ-UHFFFAOYSA-N 494.943 4.447 0 1 JIAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(Br)c(Br)cc3[nH]2)cc1 586940591 AQFLGLZWUNRUPY-VOTSOKGWSA-N 485.201 4.487 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc2c(c1)OCCO2 586950040 NKWCQGJFGYPQID-UHFFFAOYSA-N 476.436 4.216 0 1 JIAF Cc1c(Br)cc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1C 587023791 IZZLXPJKOJRDQY-UHFFFAOYSA-N 457.357 4.427 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@]5(N)C[C@@H]5c5ccccc5F)[nH]c4c3)cc2)CC1 587154858 TXVGTGCTOCITTE-RNWIMVQKSA-N 498.606 4.043 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587231739 PPNQLZFIFRADMH-SJORKVTESA-N 468.529 4.269 0 1 JIAF COC(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587359924 SXEXOPHNIHERQC-ILBGXUMGSA-N 450.418 4.078 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](COc1ccccc1C(N)=O)(c1ccc(Br)cc1)O2 587371989 NMPGLMANUYYMBG-XMMPIXPASA-N 481.346 4.378 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1cccc(Br)c1)(c1c[nH]c(C(=O)O)c1)[C@@H](C2)C3=O 587420646 YQRLUZZEIYJJPA-AOMKIAJQSA-N 454.276 4.175 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(c4ccccc4)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2[nH]1 587440073 ZGQZFVTYLYBTJS-DWXRJYCRSA-N 455.470 4.441 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)c(=O)c3ccccc23)c(O)c1 587667702 QKXIFWNDFDUVHG-IBGZPJMESA-N 496.567 4.309 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)CN3CCCCC3)c(=O)c3ccccc23)c(O)c1 587667887 UBGRBGIBQQPHSB-IBGZPJMESA-N 462.594 4.378 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N3CCN(CC(F)(F)F)CC3)s2)N1 587709921 OTWPAJIFJIQSMN-DIFFPNOSSA-N 493.368 4.353 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(I)s2)N1 587733550 ONRNOIGTZAUZMN-QTTZVWFDSA-N 453.118 4.273 0 1 JIAF COc1ccc(OC)c(NC(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587742708 LZZYKMQWKIENJK-GTJPDFRWSA-N 451.336 4.384 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2CN(C(=O)OCc3ccccc3)CCO2)N1 587765049 BKYDSZOYFUJJBG-XFEVJDRUSA-N 477.374 4.375 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCC(=O)N3CCCC3)cc2)N1 587765562 KASKWSYSCGMPIG-NPMXOYFQSA-N 461.375 4.387 0 1 JIAF Cc1ccc([C@@]2(c3c(N)nc4n3CCC4)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587774321 MHRDPMBXAMHXLD-LFVRLGFBSA-N 455.375 4.448 0 1 JIAF CC(C)c1nn(C)c2c1[C@](C)(c1c(Br)cccc1I)NCC2 962909259 LGWVSAUXGOEAFC-KRWDZBQOSA-N 474.184 4.320 0 1 JIAF CC(C)(C)OC(=O)N1CCCC[C@@]2(C1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963151487 WVGUUMQJSZXMHP-OYHNWAKOSA-N 467.588 4.006 0 1 JIAF CCn1c(=S)sc2c(SC[C@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)nc(C)nc21 963468946 JFCPIBIJBFYNIJ-QKKBWIMNSA-N 476.649 4.171 0 1 JIAF Cc1cccc2c1[C@](C)(c1cc(N3CCOCC3)ccc1N)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862910 JMYUTPFGDBYXDK-PIKZIKFNSA-N 495.620 4.314 0 1 JIAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)NC4CCCC4)cc3)c(F)c2)C(=O)O1 1857547847 YPZHEZIFWNSVRG-SYZXBLONSA-N 465.525 4.026 0 1 JIAF COc1ccc2cc3[n+](cc2c1OC(=O)c1ccc(OC(C)=O)cc1)CCc1cc2c(cc1-3)OCO2 1857569800 NUIZVNMBKRURLO-UHFFFAOYSA-N 484.484 4.232 0 1 JIAF COc1ccc2[nH]c3c(c(=NCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3 1857571444 ODGYOTYMWFEDPR-VWLOTQADSA-N 499.659 4.294 0 1 JIAF C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)o3)cc2)C1 1857747360 PIKIPNFUJWKSGG-GASCZTMLSA-N 474.970 4.309 0 1 JIAF CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C 1911585479 QDXUCYIIPNWJRW-GOSISDBHSA-N 455.967 4.194 0 1 JIAF COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)c1 2356670983 KEKPWUFWEMJLKP-ZFWHIUCFSA-N 465.546 4.341 0 1 JIAF COC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)o1 201475989 XYTAFGCYOQXGMB-UHFFFAOYSA-N 461.565 4.100 0 3 JIAF COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccccc3c1=O)CC2 1494695 HSFNWCVLEHOTNA-UHFFFAOYSA-N 484.600 4.205 0 1 JIAF investigational COc1cccc([C@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)c1OC 2127945 SKMQWLXFINUXBD-YKGWIAGDSA-N 495.579 4.417 0 1 JIAF biogenic CC(=O)c1c(C)c2cnc(Nc3ccc(N4C[C@H](C)O[C@H](C)C4)cn3)nc2n(C2CCCC2)c1=O 13641721 NVURUIMJTOVZJR-IYBDPMFKSA-N 476.581 4.170 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N23)c1 15953803 QKXPHLCBMWYFHQ-GJZUVCINSA-N 481.508 4.431 0 1 JIAF biogenic Cc1noc(NS(=O)(=O)c2sccc2CCc2ccc3c(c2)OCO3)c1Br 28088049 WIUBNUWPUWBVSS-UHFFFAOYSA-N 471.354 4.122 0 1 JIAF CC1=C(C(=O)O)[C@H](c2ccc(OCCOc3cccc4[nH]c5ccccc5c34)cc2)NC(=O)N1 28706653 QKGBYQCWJWSMFK-DEOSSOPVSA-N 457.486 4.491 0 1 JIAF C=C1[C@H]([C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]132 43721150 BFUCTROUWLSVBH-DIEYNEIFSA-N 468.546 4.338 0 1 JIAF biogenic Cc1ccc2cc(NC(=O)CCCCCCCON3C(N)=NC(N)=NC34CCCCC4)ccc2n1 45227913 VKVLFQLBIGVNEN-UHFFFAOYSA-N 479.629 4.359 0 1 JIAF O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@@H]2CCCN2)cc1F 64744333 OKMBULRSJZKGQF-VXKWHMMOSA-N 487.984 4.141 0 1 JIAF in-vitro CNC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1 72172038 FYYYZUBSDRZBNG-UHFFFAOYSA-N 463.278 4.125 0 1 JIAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCCCc3ccccc3)ncnc21 82180014 HWUCZOIBARZWJU-FQEVSTJZSA-N 456.594 4.353 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82198183 NWSUTGGTLAPTAZ-ZYEMSUIVSA-N 480.649 4.206 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95877577 DQDGWNGVGTUOLD-YMVVMYQSSA-N 466.578 4.364 0 1 JIAF CN1CCN(CC2=CCC(NC(=O)c3ccc(-c4csc5ccccc45)c4nccnc34)=N2)CC1 96173403 HRFWVSRFTMENPP-UHFFFAOYSA-N 482.613 4.175 0 1 JIAF CCOC(=O)c1c(Nc2ccc(S(N)(=O)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1 98084412 GDTNTANUAJUDDG-UHFFFAOYSA-N 474.542 4.378 0 1 JIAF COc1ccc(-c2ccc(/C=C3/NC(=S)N([C@H](Cc4ccccc4)C(=O)O)C3=O)s2)cc1 103238046 YWPCDRKAYHBSGM-IAERKFLBSA-N 464.568 4.177 0 1 JIAF O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CC1 114984444 JIUABEOFJIHJDM-HSZRJFAPSA-N 461.027 4.109 0 1 JIAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 253676510 GDEOGPMQIZOKBN-NJRQHTIISA-N 498.000 4.324 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](/C=C/CCCCc4ccccc4)(CO)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 254005537 FFDLMZVFAMECDN-JJMLRNEMSA-N 489.656 4.283 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 299878361 IXCSVZSRFLCWBA-GPXNEJASSA-N 453.970 4.292 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299883490 RKGNKRNFYHIXOI-QCPVPBSSSA-N 454.567 4.099 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(O)cc3[nH]2)CC1 586925516 FRKUUSYUTMEZHO-UHFFFAOYSA-N 457.552 4.109 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c2c1 587018379 XOCYFUVYDNFXIK-UHFFFAOYSA-N 478.603 5.057 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccnc(Br)c2[nH]1 587107503 KRTYRXGFACVTRJ-LBPRGKRZSA-N 475.290 4.265 0 1 JIAF O=S(=O)(c1ccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1)N1CCOCC1 587152322 ZIPCPDYGAWNJLA-QHCPKHFHSA-N 485.512 4.030 0 1 JIAF CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)[C@H]2C(=O)C(=O)O 587352569 MRQFHWJXOQHCDN-MZIOWEQRSA-N 452.478 4.355 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1c(F)cccc1N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587424554 PEXRRJRJDVBHJN-BXKMTCNYSA-N 468.525 4.380 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(CS(=O)(=O)N(Cc4ccccc4F)c4cc(Cl)ccc41)[C@@H](C2)C3=O 587427266 RPAWWZWDDNYIQG-UQBPGWFLSA-N 499.947 4.481 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1[C@H](CC(C)=O)c1ccc(O)cc1)[C@@H](C2)C3=O 587453472 OUNZZMBYSURPTR-QPLUXOGLSA-N 484.504 4.342 0 1 JIAF CC(=O)[C@@H]1C(=O)N(C)C(C)(C)[C@@H]2Cc3cccc4[nH]cc(c34)[C@@H]2[C@@]12NCCc1ccc(F)c(C)c12 962303855 XHKZKZTZBPVHPF-ZLGCBXFLSA-N 473.592 4.368 0 1 JIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1F 963067728 RSDSHBSBGGLURJ-AXHZCLLHSA-N 484.524 4.402 0 1 JIAF C[C@]1(C[C@H](c2ccccc2)[C@@H]2C(=O)Oc3ccc(O)cc3C2=O)NCCc2c(C(=O)O)cccc21 963130185 IPRPIMLGNGNAJR-RASJMTDNSA-N 471.509 4.043 0 1 JIAF CC(=O)Oc1cccc([C@]2(c3cc(F)ccc3F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963228041 HUDVOWYYHVEZSG-XNMGPUDCSA-N 474.463 4.329 0 1 JIAF CC[C@H](C(=O)c1ccc(OC)cc1)[C@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963552226 PBDQYBRYSUGZNH-APJNYFBKSA-N 489.568 4.469 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](CO)[C@@H]4CCOC4)c(Cl)c3C2=O)c(O)n1 1772585990 KAHGRMMSKGUZKR-RDTXWAMCSA-N 465.377 4.022 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)C[C@@H]3Cc3ccccc3)cc2c1 1857557947 JJTPZWFAAREOAO-QHCPKHFHSA-N 453.542 4.272 0 1 JIAF CC(C)(C)CCN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289297 SMLYIALRPHFMLK-MHTWAQMVSA-N 451.533 4.089 0 1 JIAF CC(C)(C)OC(=O)NCC=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2356865187 WJRGAYXKQIGOSQ-JOCHJYFZSA-N 466.534 4.449 0 1 JIAF CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 61895464 AXEUECATROLTBH-QHCPKHFHSA-N 496.551 4.042 0 3 JIAF CCCOc1ccc([C@H]2CN3C(=O)CN(CCC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2131513 LDLLQQPQLQFWIF-PIIWDFAUSA-N 475.589 4.407 0 1 JIAF biogenic CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 4056029 IXCSVZSRFLCWBA-WMTXJRDZSA-N 453.970 4.292 0 1 JIAF Cc1cn(C)c(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)n1 13474070 AWLKYQIQLOMSCA-UHFFFAOYSA-N 459.462 4.063 0 1 JIAF COc1c([C@]2(O)COc3c(CC=C(C)C)c(O)cc(O)c3C2=O)ccc2c1C=CC(C)(C)O2 14653939 MDFLVDTWELDDFC-AREMUKBSSA-N 452.503 4.262 0 1 JIAF biogenic Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@H]([C@H](C)C(=O)NCc1cccs1)C2 25206319 RUBVYZXIMDHNHH-FPOVZHCZSA-N 456.652 4.133 0 1 JIAF biogenic CC(C)(Oc1ccccc1S(C)(=O)=O)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27756880 KPGQJOKTAACSPX-NWCMJKHSSA-N 489.590 4.184 0 1 JIAF CN1CCC(N(C)C(=O)[C@H]2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c3ccccc32)CC1 49793501 ROKYRPTZROQHPQ-SANMLTNESA-N 489.641 4.199 0 1 JIAF COC(=O)c1c(F)cccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66077405 ZAEZIYJPSYCJKX-UHFFFAOYSA-N 464.401 4.076 0 1 JIAF COc1ccc(CCNc2ncc(C(=O)N3CCCC3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 82144025 IDDHFADSQVIDIB-UHFFFAOYSA-N 492.576 4.069 0 1 JIAF CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)[C@@H](O)[C@@]21C 95607141 OGNWUAHMYGXINC-KZQOYIJHSA-N 475.564 4.356 0 1 JIAF CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)C[C@H](C2CCN(C(=O)OC(C)C)CC2)O3)CC1 143640762 IASOXBUPYJVERA-XMMPIXPASA-N 476.639 4.076 0 1 JIAF COc1cc(OC)c(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1Cl 222881005 LMNYJDMVSCGLHG-UHFFFAOYSA-N 474.348 4.485 0 1 JIAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 255225734 LEVWMALVAZUERI-XXMWMNJKSA-N 454.607 4.428 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C 299875053 CKHJJTBCXOHINQ-MGNDUMRWSA-N 468.638 4.334 0 1 JIAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)c(Cl)c2Cl)cs1 299877624 HPMBRIDDGBVDSR-HFAKWTLXSA-N 476.813 4.005 0 1 JIAF COCCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 299883698 RUSLOBPTXFKFNW-XCBAANBCSA-N 467.570 4.301 0 1 JIAF O=C1CCc2c(cccc2C2CCN(C[C@@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)N1 473144841 DTYXVZRWCMJUOM-HSZRJFAPSA-N 484.596 4.422 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)nc2c1 586956207 ZJQUJONPEXOCHA-UHFFFAOYSA-N 498.786 4.217 0 1 JIAF CCS(=O)(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2c1 586970309 WOXAYZTZLLPSNQ-IYBDPMFKSA-N 497.646 4.206 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587050162 VDJKYXMVXUEREG-UHFFFAOYSA-N 484.000 4.358 0 1 JIAF CN(C)CCOc1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1 587154503 RCSMWDDAKFGLDA-UHFFFAOYSA-N 454.527 4.110 0 1 JIAF Clc1cncc2nc(-c3ccc(I)c(I)c3)[nH]c12 587179563 ZQLGZSNDBDEMOI-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF CC1=C(c2ccc3nc(/C=C\c4cccc(I)c4)[nH]c3c2)NNC(=O)C1 587185114 XEMKVRBQXGNWRB-YVMONPNESA-N 456.287 4.093 0 1 JIAF COC(=O)C[C@@]1(c2ccc(OC)cc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352390 OCBCBIGRYZMVDV-RSXGOPAZSA-N 466.461 4.366 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Br)cc1)(c1cccc(CC(=O)O)c1N)O2 587372321 PEXUOJBCPIJMKV-XMMPIXPASA-N 481.346 4.458 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1sc(N2CCC(O)CC2)nc1Cl 587610437 FYMAVPNIKJPMKT-VQIMIIECSA-N 458.923 4.166 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ncc(Br)cn3)CC2)N1 587678209 BZMXMWWKHXRZKZ-NSHDSACASA-N 470.184 4.171 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1C 587704272 JBEXWBPVDOPANO-JEOXALJRSA-N 459.306 4.379 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587760524 KRINEQJPMJOIEM-QOAZOABKSA-N 485.394 4.138 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587766722 WPVPARDMWJZYCA-XMHCIUCPSA-N 458.331 4.339 0 1 JIAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c(F)cc2c1=O 653699449 OYHAJPHXMWIXLZ-UHFFFAOYSA-N 495.942 4.026 0 1 JIAF Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccc(C(F)(F)F)cc2)cc1 653856876 XTZUJSVKEPCAMR-UHFFFAOYSA-N 464.484 4.226 0 1 JIAF CC(C)OC(=O)Cn1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21 962669642 QBAZEJAFFBPRNZ-LSYYVWMOSA-N 471.557 4.329 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(c3cccc(F)c3CCN2[C@H]2CCSC2)c2cccc(OC)c21 962713461 RWCBPWOFMABNBV-LMKMVOKYSA-N 454.567 4.250 0 1 JIAF O=C(O)[C@H](c1ccc(F)cc1)N1CCC2(CC1)c1cccc(F)c1CCN2[C@H]1CCSC1 962715810 PMGKOWQUZDBYEQ-CVDCTZTESA-N 458.574 4.445 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2Cl)NCCc2cc3cccc(OC)c3nc21 963051463 DOFOGOJTIZZJSY-XMMPIXPASA-N 473.356 4.462 0 1 JIAF COc1cccc([C@@]2(c3ccc(C)cn3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963148828 OPRMHFXVWGOQAG-KBMIEXCESA-N 481.574 4.393 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@H]1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421089 YJCCKERVVXBDQY-QNWVGRARSA-N 475.545 4.370 0 1 JIAF CC(C)(C)C1CCC2(CC1)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12 963705239 QDPUEGDVBWPYBW-SNCKFSKOSA-N 464.606 4.150 0 1 JIAF COc1ccc([C@H](N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2nnnn2C2CCCCC2)cc1 1857543058 KIHRJPQMIZWDAB-ZEQRLZLVSA-N 474.565 4.043 0 1 JIAF CCCCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1 1857604034 NPJUUMBIPLUQJB-UHFFFAOYSA-N 480.613 4.371 0 1 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61902457 BIQIKYJKUSHFPP-QHCPKHFHSA-N 491.396 4.185 0 3 JIAF CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)NCc3ccccc3N)ccc1O2 777799 PESLOBFJXJPHOV-MHZLTWQESA-N 498.627 4.193 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1F 790463 OZIILSRWNVPFJJ-REWPJTCUSA-N 485.625 4.439 0 1 JIAF CN1CCC[C@H]1CCNC(=O)OC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 3990885 LCGHSPJRPTUKNI-SFTDATJTSA-N 492.041 4.061 0 1 JIAF CNC(=O)Cn1c2c(c3ccccc31)CCN(CCCC[C@@]13CCCc4cccc(c41)NC3=O)C2 13473740 WTHVGNDEIMLIHE-GDLZYMKVSA-N 470.617 4.142 0 1 JIAF CSc1ccccc1-c1cc([C@@H](CC(=O)O)C(=O)O)cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O 14956883 BPCDARTUXWTIPI-OAHLLOKOSA-N 490.541 4.251 0 1 JIAF COc1ccc([C@@H](c2ccccc2)N2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)cc1 27646895 FQIGDOFUIUFYKS-AJFHRXSQSA-N 484.644 4.407 0 1 JIAF COc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3[C@H]4O)CC1)C(=O)OC2 28113048 GSYSQQBBWZNARS-MUUNZHRXSA-N 499.567 4.317 0 1 JIAF CC(C)C[C@@]1(C(N)=O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 28822182 VFYFKVXULNGVSC-XPIZARPCSA-N 468.497 4.325 0 1 JIAF CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](N(C)C)C2)C1 36351592 INODKWNCWORUNS-PKTZIBPZSA-N 488.554 4.275 0 1 JIAF COc1cc(-c2cnc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC 49072002 OULZBAGEWRZSEB-UHFFFAOYSA-N 485.540 4.462 0 1 JIAF O=C(O)[C@@H]1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 66111974 KWOKALIQPMDDRZ-SFHVURJKSA-N 460.987 4.289 0 1 JIAF COc1ccc(-c2nc3c(NCCCNC(=O)C(C)(C)C)c(Br)cnc3[nH]2)cc1 84618705 CZBLMYRJPRLVRE-UHFFFAOYSA-N 460.376 4.360 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)CC1CCCC1 95725798 VYONLYPSEQJDHC-MPCDZSKCSA-N 469.601 4.230 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21 95878323 GMVOXPKWKWMODR-ZTCOLXNVSA-N 456.514 4.170 0 1 JIAF COc1c(C(C)(C)C)cc(N2CCC(=O)NC2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12 103268759 UJUXGWDHCCTDJD-UHFFFAOYSA-N 496.589 4.026 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1c(Cl)cncc1Cl 146090317 VLNDGDDHNPGUHQ-SUMWQHHRSA-N 465.381 4.226 0 1 JIAF C[C@H]1Cc2c(C(N)=O)nn(-c3ccc(N)cc3F)c2-c2cc(NC(=O)c3ccncc3Cl)ccc21 147233440 XZMJEDQZYDZQHJ-LBPRGKRZSA-N 490.926 4.320 0 1 JIAF COc1ccc(COC/C=C(\C)[C@@H]2C/C=C/[C@H](OC(C)=O)[C@](C)(O)CCCCC(=O)O2)cc1 169330353 OMGJVHZDGKDSIE-VSZAKUGESA-N 460.567 4.273 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1cccnc1OCCO 169695283 QRUOOAMLMIBOOS-LEWJYISDSA-N 478.570 4.070 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)(F)F)c3F)C2)cc1 169709349 QZDGCVZNMIVJFW-KBXCAEBGSA-N 454.468 4.074 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@]2(C)CC[C@@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 221518024 QDUVMXKXDXAPQY-URXFXBBRSA-N 486.494 4.127 0 1 JIAF Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)ccc1C(=O)NC1CC1 221946796 YFFKKFUHMYUTHX-UHFFFAOYSA-N 490.608 4.152 0 1 JIAF CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O 238780621 HAIYFJMVNRQOTK-SXEGYFPYSA-N 478.585 4.496 0 1 JIAF CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)[C@H]1CCC[C@H]2[C@H](c2ccccc2)N(C(C)=O)[C@@H]1c1ccccc1 253947754 UXSRPVGADCBLKP-WOKGGPCBSA-N 490.629 4.446 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CNc1ccc(Cl)cc1 299833231 MWTUJKLGEZQSCO-MHZLTWQESA-N 487.943 4.345 0 1 JIAF COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1Cc1ccccc1 473100639 IYUADEARZYQAEN-RPWUZVMVSA-N 489.524 4.452 0 1 JIAF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5ncc[nH]c-5n4)c3)cc2)c1 586881063 SYDAXCOOWNSZQL-UHFFFAOYSA-N 480.436 4.400 0 1 JIAF CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(I)cnc4[nH]3)c2)c1 587232347 QIIAHRMEZVODKY-UHFFFAOYSA-N 468.298 4.180 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2c(O)cccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587410786 ZEMSPHGNMQJXDI-RLDDGWBFSA-N 471.509 4.442 0 1 JIAF COCCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(Br)cc21 587496594 IZLOREBCDZORED-HSZRJFAPSA-N 456.336 4.182 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587566236 BRUJMNZWPSDKBD-UHFFFAOYSA-N 483.281 4.143 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ncc(I)s1 587570207 NKGLBRHENSUHHJ-CZUORRHYSA-N 451.241 4.156 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccccc1-n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661330 OASQEQKVWFEQOS-UHFFFAOYSA-N 451.523 4.269 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(-c4cn(C)nc4C)on3)c(=O)c3ccccc23)cc1OCC 587669737 NQNWVYXHAYIARQ-UHFFFAOYSA-N 499.527 4.246 0 1 JIAF CCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587685571 RKSUUUAJSOXXJO-OVWNDWIMSA-N 468.164 4.495 0 1 JIAF CCn1cc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587707306 SXAWVOMIWVNXGO-XTZNXHDOSA-N 462.285 4.412 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(F)ccc(Br)c12 587727470 CUGQZAGBUQNHDI-SKLCBMLGSA-N 458.100 4.220 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(N)cc1C(=O)c1ccc(N)cc12 587742992 CBDXROHDCPIZFE-QVQLBTGDSA-N 452.327 4.123 0 1 JIAF CC(C)CCC(=O)Nc1cccc(CCCNC[C@@H](O)c2ccc(O)c3nc(O)ccc23)c1 1857560324 PQYHRVMMOHBIOO-HSZRJFAPSA-N 451.567 4.277 0 1 JIAF Clc1ccc(N2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1857570950 FKDXEVQWZJEIRQ-UHFFFAOYSA-N 458.997 4.329 0 1 JIAF CN1CCC(c2nc(C3CC3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1 1857656978 IWXWRLXUSXXUQX-UHFFFAOYSA-N 475.666 4.440 0 1 JIAF Fc1ccccc1-n1cc(CSc2nnc(Cn3c(C(F)(F)F)nc4ccccc43)o2)nn1 1911577761 CTAPOYMHVAYIOZ-UHFFFAOYSA-N 475.431 4.499 0 1 JIAF NC(=O)c1ccc(-c2cc(C(=O)O)cc(C(=O)Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1 1911582413 HHJSIMNCOUNGLG-UHFFFAOYSA-N 468.391 4.298 0 1 JIAF CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356790458 FPFYJFFCMJMYIE-SNGRYORISA-N 492.741 4.132 0 1 JIAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61907638 IZYJWDPKMWIBOX-RUZDIDTESA-N 482.989 4.046 0 3 JIAF O=C(O)CCc1ccccc1C[C@H]1COCO[C@@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1 28261497 HCEWBDHVSXMPDT-RDPSFJRHSA-N 498.963 4.222 0 1 JIAF CC(=O)Nc1ccc(CN2C[C@@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)cc1 35079526 IRMJCBJEBRFACN-HSZRJFAPSA-N 473.367 4.223 0 1 JIAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C5=NCCN5)CC4)cc2)CC3)cc1 40390770 SWYMPALKMZOHLN-UHFFFAOYSA-N 495.505 4.136 0 1 JIAF CN1CCCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 40431171 GZOPBJVPTXYWRB-UHFFFAOYSA-N 457.574 4.150 0 1 JIAF FC(F)(F)c1nc2c(OCCN3CCN(c4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 40848514 ARIXJZBDJAGYBK-UHFFFAOYSA-N 462.501 4.322 0 1 JIAF CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c2)CC1 71282108 YLPUXKCKKSTFMF-UHFFFAOYSA-N 471.932 4.298 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)NC3CCN(Cc4ccccc4)CC3)C2)co1 82069490 LXRQWKJWJSWBIQ-QHCPKHFHSA-N 486.616 4.283 0 1 JIAF CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2ccc(-c4ccccc4)cc2)CS3)cc1 84652696 GPXZOADVPCOAAX-UHFFFAOYSA-N 460.584 4.298 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868799 FLBAHPSAIBAITD-DEOSSOPVSA-N 497.586 4.285 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3)cc1 95877348 CRERKSHSHFBHQE-NZJKTDFXSA-N 464.587 4.209 0 1 JIAF CC[C@@H]1CCC[C@H](C2(CC(=O)N3C[C@@H]4CC[C@@H](C3)N4C)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 101155977 SVZZYOGCUPHRBU-BESBDSHLSA-N 494.101 4.137 0 1 JIAF CC(C)OC(=O)c1sc(Cl)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C 103298547 MOCQHCLMRSIWHG-VIFPVBQESA-N 463.364 4.156 0 1 JIAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cccc3ccccc23)CC1 104199886 ADBYXJPLNZTDRN-XNMGPUDCSA-N 491.035 4.339 0 1 JIAF Cc1nc([C@@](C)(COCc2ccccc2)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1 146379042 LAWLJFMHFHPUPG-HSZRJFAPSA-N 490.482 4.454 0 1 JIAF CCCOc1nc(Cl)nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 147482896 IEIRZSBAYODXCR-ZBFHGGJFSA-N 482.976 4.097 0 1 JIAF COc1ccc(C)cc1S(=O)(=O)n1ccc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21 148274728 AWEQSISGEXLRKJ-UHFFFAOYSA-N 478.526 4.075 0 1 JIAF Cc1ccccc1COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 169693226 HDSNOFDRPPUGLN-FTJBHMTQSA-N 497.551 4.405 0 1 JIAF CC(C)Oc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2CC2CCCCC2)cc1Cl 200505506 NMNCTROXPGYIOQ-UHFFFAOYSA-N 493.004 4.280 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3c[nH]c4ccc(O)cc34)c2)c2cncnc21 221755179 NBPNNUQJJYMFPP-UHFFFAOYSA-N 454.490 4.006 0 1 JIAF C/C=C\[C@H]1C=C[C@@H]2[C@H]3[C@H]1C(=O)[C@@H]1C[C@](O)(Cc4ccc(cc4)O[C@H]3[C@@H]3CC[C@@H](C)C[C@@H]23)NC1=O 255197993 BDMMASMTKZZIAT-FNUGVJIGSA-N 461.602 4.061 0 1 JIAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299881704 OMEVJOOORRGQLZ-XJUOHMSHSA-N 453.970 4.340 0 1 JIAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@H](C(=O)c2ccc(F)cc2)S3)cc(OC)c1OC 473172517 XGXBIOABPFFVCL-DENIHFKCSA-N 496.520 4.345 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3ccc(Br)c(F)c3[nH]2)cc1OC 586975052 JOCBPRQDOKWXIZ-CQSZACIVSA-N 459.113 4.292 0 1 JIAF O=c1c(-c2nc3c(Br)ncc(F)c3[nH]2)cc(Br)cn1Cc1ccccc1 587006736 RHSWFKPNAFYPEZ-UHFFFAOYSA-N 478.119 4.499 0 1 JIAF CCn1cc(Cl)c([C@@]2(CC(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587328308 JEOAAJZSANLDEN-OFNKIYASSA-N 458.873 4.219 0 1 JIAF COC(=O)[C@H]1CC(=O)[C@H](C(=O)OC)c2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587363025 OSPZPLCDPZWJHS-JXFKEZNVSA-N 459.454 4.143 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CSc1ncc(CO)n1C)(c1ccc(F)cc1)CC2=O 587466202 JHPQQBQVNMLENW-DEOSSOPVSA-N 456.539 4.363 0 1 JIAF Cc1ccc2c(c1Br)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587548578 UZJWAEWPWBSBFK-HTAPYJJXSA-N 452.260 4.272 0 1 JIAF Cc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2[C@@H](C(=O)O)n2cncn2)cc1 587623386 RXKLANKMUXSSHE-IBGZPJMESA-N 451.284 4.048 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nnc(C(F)(F)F)s3)c(=O)c3ccccc23)c(O)c1 587666885 HATFXZFBPZPXDW-UHFFFAOYSA-N 461.469 4.475 0 1 JIAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587755928 BQPNZBNKEWOKQB-ZLOXQWCVSA-N 489.341 4.303 0 1 JIAF Cc1ccc([C@]2(c3c(N)nc4n3CCC4)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587771199 BPUOVWCCNBEJTL-FATZIPQQSA-N 455.375 4.448 0 1 JIAF COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cc4)CC3)o2)cc1 653726189 VISZXWKIWZTHGH-UHFFFAOYSA-N 462.550 4.025 0 1 JIAF Cc1cccnc1[C@@]1(c2ccc(F)c(F)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966396 MIFCOCMYRFBGMO-VGSWGCGISA-N 450.819 4.491 0 1 JIAF Cc1nc2c(cc1C(=O)O)[C@@]1(NC[C@H]3CC(=O)N(C)c4cccc1c43)c1cc(Cl)ccc1O2 963030511 NVOUAJXIABTJKJ-SHZVTRLKSA-N 461.905 4.193 0 1 JIAF CC(=O)OC[C@]1(c2ccc(F)cc2F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192862 PKWPVTOGORTIKD-IEBWSBKVSA-N 463.786 4.043 0 1 JIAF N=c1[nH]c(CCOC(=O)c2ccc(COc3ccccc3-c3csc(=N)[nH]3)cc2)cs1 1857556787 XWYNMSJGMHUXMX-UHFFFAOYSA-N 452.561 4.070 0 1 JIAF CS(=O)(=O)c1ccc(-c2cnc3ncc(-c4nnc(-c5ccc(F)cc5)o4)c(O)c3c2)cc1 1857574086 CDAVVHHGJWLSAP-UHFFFAOYSA-N 462.462 4.262 0 1 JIAF C[C@](O)(c1ccc(S(=O)(=O)[C@H]2SC(N3CCCCC3)=N[C@H]2C(F)(F)F)cc1)C(F)(F)F 1857650256 AADZRZOWFKIFTL-FMKPAKJESA-N 490.491 4.076 0 1 JIAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NC2CCC(F)(F)CC2)C[C@H]1O 2356289102 PLYTUTDKXKCIIG-XSDIEEQYSA-N 485.497 4.230 0 1 JIAF COC(=O)[C@@H]1[C@H](C)O[C@@H]2C(C)=CC[C@@H]3C(C(C)C)=C(OC)C(=O)O[C@]3(C)CC[C@H](C)C(=O)[C@@H]21 2356718968 LSTJWLLNXDOMDA-UPXKSNHOSA-N 462.583 4.003 0 1 JIAF CCCCC[C@H](C[C@@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 2356843076 NBTGLFWBFMGZFX-DNQXCXABSA-N 488.625 4.039 0 1 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C(CC[C@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O 100067675 XLRKFSDSKCYZBE-KPNJIROHSA-N 466.530 4.284 0 3 JIAF in-vitro CCOC(=O)[C@]12CCCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCCCC1 203464494 WEHCUVGGUDISNF-LXFBAYGMSA-N 482.621 4.454 0 3 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 785007 HAFNSQYPNBULPS-PHXCCWLDSA-N 494.632 4.040 0 1 JIAF CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN([C@H](C)CC)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2133221 GDHKBOZSAUODSU-PSUVCQILSA-N 475.589 4.405 0 1 JIAF biogenic CCOc1cccc(-c2onc(-c3ccccc3F)c2C(=O)NCCCN2CCCC2=O)c1 4320576 CRWGNMMBAKOKST-UHFFFAOYSA-N 451.498 4.289 0 1 JIAF COc1ccc(OC)c(NC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccs2)c1 4760191 RJDWBSPZWWNARL-PKTZIBPZSA-N 482.558 4.332 0 1 JIAF CNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)c1 13488343 PBKZSXJOJVJPDW-QHCPKHFHSA-N 495.601 4.004 0 1 JIAF O=C(O)CS[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 13730461 HYBZRSVSWNULCR-LJQANCHMSA-N 471.044 4.393 0 1 JIAF Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 28370502 RRTFGNWCQSMHSP-UHFFFAOYSA-N 458.484 4.331 0 1 JIAF COc1ccc(OC[C@@H](O)CN2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1 28604365 SBMCCHBYCKTJRR-VWLOTQADSA-N 488.628 4.381 0 1 JIAF Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](N)CC(C)C)c(C)c34)ccc2[nH]1 29134326 XQSGLDYOIWDBIR-CRAIPNDOSA-N 483.544 4.443 0 1 JIAF Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)C2CCOCC2)c2ccccc2)CC1 40913545 XZMVBLCUSFQVNY-CPJSRVTESA-N 467.658 4.410 0 1 JIAF COc1cc(CCN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OC1CCNCC1 40933866 RZFGICQKAHZQLJ-IBGZPJMESA-N 492.447 4.180 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C4CC4)c3c2)c1Cl 43207240 LXVAPYWXHVUSHG-UHFFFAOYSA-N 451.911 4.032 0 1 JIAF O=C1COC2(CN1[C@@H]1CCN(Cc3ccc(O)cc3Cl)C1)c1ccccc1-c1ccccc12 45316343 OOECQECFBDRDPB-LJQANCHMSA-N 460.961 4.403 0 1 JIAF O[C@@H](CNC1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1)COc1ccccc1 64541048 VPFPAAWUHMKSMF-NRFANRHFSA-N 478.593 4.496 0 1 JIAF COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5ccncc5)CC4)c3[nH]2)cc1 66111542 UYBVTIPOQNWOBR-UHFFFAOYSA-N 479.382 4.113 0 1 JIAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@H]4C[C@H](O)CCO4)c(C)c3oc2=O)ccc1O 71318727 OHZWEOWEJKTUPX-YKSBVNFPSA-N 479.529 4.444 0 1 JIAF CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(c4cccc(Cl)c4)CC3)cc2CC1 73195944 IIXFREYTUWZRFI-UHFFFAOYSA-N 454.014 4.072 0 1 JIAF Oc1cccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCN2CCCCC2)c1 82180625 NNHFNGSQDRPTGW-UHFFFAOYSA-N 460.557 4.479 0 1 JIAF COc1cc(-c2nc3c(NC4CCCCCC4)ncnc3n2CCCN2CCCC2=O)ccc1O 82189574 BJKSXBUZIMZDLU-UHFFFAOYSA-N 478.597 4.355 0 1 JIAF CCCNC(=O)N1CC2(CCN(CC3CCCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95666629 DIFJCWGHBHCWQG-HSZRJFAPSA-N 468.642 4.169 0 1 JIAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1 95675322 LTCMWRCKDZHFDM-CYXNTTPDSA-N 489.572 4.421 0 1 JIAF CCCNC(=O)N1CCC2(CC1)CN(Cc1cccc(F)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95865458 GBSFILIBNNOALY-XMMPIXPASA-N 494.611 4.318 0 1 JIAF C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1 95909378 TWZAPYCYRPQAOD-RUXSSMDBSA-N 474.594 4.293 0 1 JIAF biogenic,in-vitro COc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12 113489331 DHBDYCKHLDJWCI-UHFFFAOYSA-N 494.426 4.156 0 1 JIAF O=C(C[C@@H]1C/C=C\CCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 118256807 KADPCUBFZUHNFS-NRRFMEMISA-N 454.954 4.103 0 1 JIAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3ccccc3F)ccc2[nH]1 141167269 YKIGCHLVTYJFLY-SXBQZSJRSA-N 460.465 4.291 0 1 JIAF Cc1nn(C)c2c1C[C@@]1(CC2)Cc2ccc(-c3cc(F)cc(Cl)c3)cc2[C@@]12N=C(N)N(C)O2 201230974 FCZVBDJQRVNDRJ-RPBOFIJWSA-N 465.960 4.264 0 1 JIAF C[C@@]1(C(=O)N(CCCC(=O)O)c2ccc(Cl)nc2)CCN1C(=O)c1csc2ccccc12 219398895 ZEHHEKWWACYKBC-QHCPKHFHSA-N 471.966 4.452 0 1 JIAF C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/CN)[C@H](O)[C@@H](C)C[C@H](C)C1 299820558 HSRFFKHGZLNWNZ-UGKRXNSESA-N 493.685 4.071 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 299873664 ADRSEVZHAARGPF-QRFRQXIXSA-N 464.324 4.009 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(Cl)nc3[nH]2)cc1 586948505 JORFTYXELKPJBK-UHFFFAOYSA-N 488.953 4.495 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2C[C@H]2[C@H]2[C@@H]3C=C[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 587403753 LLMKSUIGEGQBIO-LVHFOXRFSA-N 463.618 4.432 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(OC)c1 587484265 SFMKTOCXUQQRGK-RRPNLBNLSA-N 492.480 4.191 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Br)cnc2c1OCCO2 587538684 BGAQFBZSTRPXPY-QFBILLFUSA-N 456.248 4.024 0 1 JIAF CS(=O)(=O)C[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543916 CTBATYQTZFITDQ-DENIHFKCSA-N 478.444 4.313 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1nc(Br)cnc1Br 587548727 VMNDNATWVPLKPI-DYVFJYSZSA-N 478.096 4.410 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587580847 JLVVIUJHJJQYSV-RCZVLFRGSA-N 472.453 4.115 0 1 JIAF C[C@@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585521 FIQALYCCVCIFQI-BWKNWUBXSA-N 458.426 4.134 0 1 JIAF COc1cc(OC)c2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(C(=O)O)[nH]c2c1 587589677 PLAJYIOPTDZGGH-GBXCKJPGSA-N 461.426 4.292 0 1 JIAF CN(C)S(=O)(=O)c1ccc2[nH]c(Cl)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1 587606897 JFBDFEDCBLUHEY-OFNKIYASSA-N 498.944 4.480 0 1 JIAF Cc1ccc(S(=O)(=O)n2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)cc1 587609290 UXJWBVMUHAFFQX-RDGATRHJSA-N 461.495 4.442 0 1 JIAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)(F)Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587706404 PVSZFVZZHCOMOO-XYZCENFISA-N 464.713 4.464 0 1 JIAF C[C@@]1(c2ccc3[nH]ncc3c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963466709 DSGAJMWWNQGYDF-WNCULLNHSA-N 450.498 4.459 0 1 JIAF Cc1cc(Oc2cc(N3CCOCC3)ncn2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1 1772614226 LWUDZNKHMLEZCF-UHFFFAOYSA-N 452.515 4.343 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccccc2)cc1 1857542984 IDGPMNVLPJZAAH-QHCPKHFHSA-N 485.650 4.471 0 1 JIAF Cc1ccc(N2CCN(C(=O)c3cc(Cc4nnc(O)c5ccccc45)cc(F)c3F)CC2)cc1 1857636504 TYHGHUDZORNYSG-UHFFFAOYSA-N 474.511 4.475 0 1 JIAF CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4ccccc4n3C(C)C)c2C1=O 1857646161 WUZOJOLJAIZNDN-NRFANRHFSA-N 492.599 4.381 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC(C)=O)C[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1 2356708339 LSVBISYQIASKDL-CDSBZTLLSA-N 486.605 4.354 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3ccc(Cl)cc3)C(C)C)CC2)cc1 8680220 FXAKQKZPBJHHKJ-HSZRJFAPSA-N 479.042 4.113 0 3 JIAF CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCc3ccccc3)CCCO2)cc1 13829052 STHTVGNVAVEJCG-CVDCTZTESA-N 483.552 4.457 0 3 JIAF CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(OC)c(OC)c1)S2 15880069 ODQFTQVHXBQHCJ-ZMPUUUETSA-N 467.591 4.003 0 3 JIAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)c1 4077725 AJXZWFANOOHUAE-RSXGOPAZSA-N 458.562 4.142 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H](CO)[C@@H](C)CC)cc1 4153594 XLVRWAZAOUPKHO-IVRKHARVSA-N 454.567 4.099 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2)cc1 4205090 IMXCQHVRYMCSQG-VWNXMTODSA-N 455.986 4.433 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NC[C@H](O)CC 4213335 XSEKDAJXRNKQBZ-XPGWFJOJSA-N 455.393 4.359 0 1 JIAF COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C2(c4ccccc4)CCCCC2)C3)cc1C 13446786 POSHVRGFMXEEGO-VWLOTQADSA-N 487.600 4.488 0 1 JIAF CC[C@H](C)[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 21936578 RNOXBGXBIPYFMR-VFCRVFHLSA-N 478.574 4.223 0 1 JIAF NC(=O)C(=O)N1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 26185732 ILEJUPVCFWLSHB-ROUUACIJSA-N 474.401 4.458 0 1 JIAF C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(OCc2cccc(Cl)c2)cc1 27200596 KENDJHYSMXFIPZ-INIZCTEOSA-N 479.968 4.202 0 1 JIAF CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)Nc1cccc(Br)c1 28702128 AHENSJMQEFGFPN-SFHVURJKSA-N 473.327 4.200 0 1 JIAF COc1ccccc1CNCCCNCCCCCCCNCCCNCc1ccccc1OC 29388979 REOKINLHCZMXNQ-UHFFFAOYSA-N 484.729 4.493 0 1 JIAF CCCCOCCCNC(=O)[C@H](NC(=O)c1csc(-c2ccccc2OCC)n1)C(C)C 82070060 NGZNZOCVIHJJIK-OAQYLSRUSA-N 461.628 4.286 0 1 JIAF CCN(Cc1ccccc1)C(=O)c1cnc(N(C)CC)nc1-c1cc(OC)c(OC)c(OC)c1 82144993 WAGWYWFJPRSJIX-UHFFFAOYSA-N 464.566 4.288 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)Cc2ccccc2OC)C1 82198878 SDSYURZOOABVNB-CDNPAEQRSA-N 456.558 4.040 0 1 JIAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)s1 84669761 AFLNDIKKBKKBOL-UHFFFAOYSA-N 452.001 4.402 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CCN(C(=O)CC2CC2)CC1 95864809 XXQCOWMVPSBXAH-XMMPIXPASA-N 487.600 4.026 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95873698 RAWZOMADNBLKCK-KKUQBAQOSA-N 478.543 4.483 0 1 JIAF CC(C)(C)NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1 95920982 IHIZFBWFXODXJS-UHFFFAOYSA-N 464.591 4.064 0 1 JIAF in-vitro COc1cc(Nc2ncnc(Nc3ccccc3C(=O)NC3CCCC3)n2)cc(OC)c1OC 96273919 MFMOQRIKROUPMJ-UHFFFAOYSA-N 464.526 4.057 0 1 JIAF CC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(C(=N)N)(C4)C3)C[C@@H]1COc1ccc(C(F)(F)F)cn1 100066293 DIFGDVMRNDYUGR-ZDRRXSHSSA-N 464.532 4.095 0 1 JIAF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)NC1=S 103230507 ZEGHAHOOXXDPAP-BIRYMOPTSA-N 452.919 4.354 0 1 JIAF COCCNCC1CCN(c2nc(NCCN3CCCC3)nc3scc(-c4ccccc4)c23)CC1 146668242 CRLQEQYKIIIJSY-UHFFFAOYSA-N 494.709 4.318 0 1 JIAF Cc1cc2occc2c(N2CCN(CC[C@H]3CC[C@H](NC(=O)CC4CCOCC4)CC3)CC2)n1 261126358 KGHICJQDLKRYCB-AFARHQOCSA-N 468.642 4.140 0 1 JIAF CCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccc(C(C)=O)cc4)CC3)ccc2o1 299823550 QNHYATCOTZIJKW-UHFFFAOYSA-N 451.548 4.331 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 299881957 OXZDLAAFLACGIR-OFJUQXPPSA-N 463.347 4.203 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc4c(cc3[nH]1)OCCO4)C(=O)OC2 586916413 YKPFRDONIUYWKZ-YIXHJXPBSA-N 450.491 4.149 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3[nH]nc(OCC)c3Br)nc2c1 586979983 ZYRKJCYRTVQCIG-UHFFFAOYSA-N 458.110 4.053 0 1 JIAF CC(=O)C[C@H](c1ccc(O)cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587408716 NYYVHJJEXRNWLD-MTICYMICSA-N 471.509 4.442 0 1 JIAF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605553 AZWAHSVHHRFRJG-UFHPHHKVSA-N 482.444 4.267 0 1 JIAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCOC(C)=O 587798515 YMSOHBJCAGXVKE-LAJNKCICSA-N 452.320 4.162 0 1 JIAF CCOC(=O)C[C@]1(COCc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587803561 XHDOWXKCSQNVTR-OYHNWAKOSA-N 450.348 4.488 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCc2ncnc(O)c2C1 1772576419 UWKULYUBPBNLJB-UHFFFAOYSA-N 467.407 4.135 0 1 JIAF CN[S@]1(O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)NC(=N)C1(C)C 1772583116 IRHBPBKUEXETAX-FQEVSTJZSA-N 453.971 4.113 0 1 JIAF O=S(=O)(Nc1nncs1)c1cc(Cl)c(OC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F 1772604189 KMIRPDVWGYDNNF-QGZVFWFLSA-N 498.964 4.095 0 1 JIAF CN1CCC(Oc2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5)c4)cnc3c2)CC1 1772634178 SVRYNEXYUGAOHM-UHFFFAOYSA-N 456.546 4.152 0 1 JIAF O=C(NC[C@H]1[C@@H]2CN(C(=O)[C@@H]3C[C@H]3c3cc(Cl)cc(Cl)c3)C[C@H]12)c1ccc2nc(O)oc2c1 1857744821 KHZMEQOJTDVAEP-XCDZQEORSA-N 486.355 4.078 0 1 JIAF O=C(c1cscn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1 1857765380 AJLSMXHZPXPRDE-UHFFFAOYSA-N 479.009 4.342 0 1 JIAF Cc1ncn(CC2CN(C)C2)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1 1911575974 WVFSHBIHHZYBID-GHTZIAJQSA-N 491.558 4.041 0 1 JIAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2CCc3cc(O)c(OC)cc3C2)OC(C)=O)ccc1O 2356580317 OPJGHFHNESHVPW-LFAGZIFBSA-N 486.561 4.106 0 1 JIAF COc1ccc(NC(=O)N2CC[C@](C)(O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2cccs2)cc1 2356583825 IVXGIIXCBODVEA-SLSDLSHTSA-N 465.575 4.285 0 1 JIAF CC[C@H](c1cccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1)c1c(O)oc2ccccc2c1=O 13743245 JGRSJBBNTUWACG-QNIAMRLHSA-N 455.510 4.429 0 1 JIAF CCOC(=O)[C@](C)(CCCCn1cnc2c1NC=NC[C@@H]2O)Cc1cccc(Br)c1 13807359 BTUQTKOHXNERTJ-PGRDOPGGSA-N 477.403 4.115 0 1 JIAF COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O 15958546 YTMROUDMDPVDIQ-NOZRDPDXSA-N 481.508 4.446 0 1 JIAF biogenic O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCC2CCOCC2)CC1 26636944 UYTNFGHRASXZRI-UHFFFAOYSA-N 451.655 4.007 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)C[C@@]32O)C1 27628823 NHHVQEFHQTULER-IFLJCDMMSA-N 486.605 4.354 0 1 JIAF Cc1cc(S(=O)(=O)C(F)(F)C(F)F)c(C)cc1NC(=O)NC(=O)c1c(F)cccc1F 31500263 IWZYEVAFIKPXHR-UHFFFAOYSA-N 468.375 4.175 0 1 JIAF O=C1c2ccccc2[C@@](N[C@@H](CO)[C@@H](O)c2ccccc2)(c2ccccc2)N1Cc1ccccc1 40575929 JAWSNXONTCNKDG-TWLDFKIOSA-N 464.565 4.228 0 1 JIAF C[C@@H](Cn1ccnc1)NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 43014481 JHYBPHVVKVPUAR-SFHVURJKSA-N 474.531 4.045 0 1 JIAF CS(=O)(=O)c1ccc(C2=NN(C(N)=S)[C@@H](c3ccccc3OCc3ccccc3)C2)cc1 66252537 JZDJXLBZWGPHNQ-JOCHJYFZSA-N 465.600 4.064 0 1 JIAF COc1ccc(CCNc2nc(N(C)C[C@@H](O)c3ccccc3)nc3cc(OC)c(OC)cc23)cc1 82131780 NJPBPUWBBMNZQI-XMMPIXPASA-N 488.588 4.480 0 1 JIAF O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Nc2ccccc2)cc1 84616352 KCLPRNBVOOPOFQ-VWLOTQADSA-N 469.545 4.036 0 1 JIAF CNCO[C@H](CCCO)CC(=O)CCc1ccc(O)c(OC)c1-c1ccc2ccc(O)cc2c1 85597460 JFEQRSFBTHKCOZ-XMMPIXPASA-N 467.562 4.153 0 1 JIAF biogenic,in-vitro C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95702151 YXVUURBIIVURJU-ANSQWYIGSA-N 495.570 4.379 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CCN(Cc2cccnc2)CC1 95865419 ZZCJVDWCIKZJIR-SANMLTNESA-N 496.611 4.295 0 1 JIAF CC1(C)C[C@H](O)[C@]2(CO)[C@@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 100777783 SPCSEMLFKVZFJN-AOZVTMAFSA-N 490.725 4.055 0 1 JIAF endogenous,in-man C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 104489909 ZWGXRXVLJUBAPE-GVECDWHLSA-N 450.579 4.266 0 1 JIAF CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(Cl)c(Cl)c2)C1 169341615 KBEVVOTVQOHVFQ-APWZRJJASA-N 484.424 4.248 0 1 JIAF C[C@@H](N1CCc2nc(-c3ccccc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343635 OILHXMZZRMSTSK-VOIUYBSRSA-N 467.545 4.014 0 1 JIAF COc1cc(F)ccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694832 BOLKBVPKOJPKHD-NHCUHLMSSA-N 450.466 4.378 0 1 JIAF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(S(C)(=O)=O)CC1(F)F 204933506 XAAQUCUADMSEBI-VNHNMHPSSA-N 486.540 4.270 0 1 JIAF C/C=C(/C)C(=O)O[C@H]1C[C@@H](OC(C)=O)n2ccc(COC(=O)/C(=C\C)COC(=O)/C(C)=C/C)c21 238738680 DYLUSUNCJYDAKT-JQWMXMHSSA-N 473.522 4.003 0 1 JIAF Cn1ccc(=Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)c(N)c2)c2cc(N)ccc21 377829984 DOZAHXWWOPAJKW-UHFFFAOYSA-O 490.591 4.396 0 1 JIAF in-vitro O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 586951775 ZAUDEVIZJKKSPR-UHFFFAOYSA-N 476.274 4.332 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc(N)c(N)cc2[nH]1 586995228 CZAPZJMRHLKULV-CQSZACIVSA-N 460.376 4.168 0 1 JIAF COC(=O)c1cc(Br)c2nc(-c3cccn4c(Br)cnc34)[nH]c2c1 587008481 WUKCLHRNRNJSNU-UHFFFAOYSA-N 450.090 4.189 0 1 JIAF COc1cncc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587202016 AKPTXLRMUWGREE-LJQANCHMSA-N 460.490 4.068 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(c1cnc4ccc(Br)cc4c1C(=O)O)[C@@H](C2)C3=O 587416394 AGEXHWNWHNJHFF-FPTDNZKUSA-N 454.276 4.367 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCN(C(=O)OC(C)(C)C)CC4)s1)[C@@H](C2)C3=O 587450289 INJUMUOECWUMGD-KSFYIVLOSA-N 456.564 4.303 0 1 JIAF Cc1nc(O)c(I)cc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587740546 YGOUBXGSEPHDSA-QPFGOUBPSA-N 491.142 4.400 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCCCO)N[C@H](C)Cc2cc(Br)c(F)cc21 587750974 VSRBHIMGLSEPDF-HKZYLEAXSA-N 459.400 4.394 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587765482 CNCFTIJZWLPPMX-YIEPVFBUSA-N 472.402 4.424 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587852896 OAVYBHZSOGVIMJ-UHBVIIIMSA-N 454.409 4.742 0 1 JIAF COC(=O)c1cc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccc(C(F)(F)F)cc2)on1 962683008 WGQLOEZWSLZPLN-FQEVSTJZSA-N 490.434 4.285 0 1 JIAF Cc1ccnc([C@]2(c3c(F)c(F)c(F)c(F)c3F)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962922023 OIIMUOSLJJFXOT-YTEVENLXSA-N 452.354 4.115 0 1 JIAF CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1OC 963134837 DCUZLPMQBOAFPO-AREMUKBSSA-N 462.546 4.481 0 1 JIAF C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cnccc21 1772655672 PBCNQHTYFCPTDW-OAHLLOKOSA-N 482.462 4.416 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5cccc(OC)c5)c34)C2)cc1 1857567485 HTIGEXOQZKRNPW-UHFFFAOYSA-N 482.587 4.199 0 1 JIAF CN(C)CCCC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@@H]3C=CC=C[C@@H]3C2=O)cc1 1857764753 RIOXJLINKCUVLS-RPWUZVMVSA-N 460.553 4.211 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)[C@H]2O 2356560323 VMDLXEJHKASDPJ-PZUCPCLWSA-N 474.506 4.040 0 1 JIAF O=C(NC1CCCCC1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 2469167 LGYBWZZVGZWVMF-UHFFFAOYSA-N 463.463 4.044 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC 4037455 NXOHXLXEMVYLDO-GGAORHGYSA-N 495.963 4.356 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOc2ccccc2)cc1 4044706 VPMGWLSWWQBQID-XNMGPUDCSA-N 473.573 4.438 0 1 JIAF CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1cnn(-c3ccccc3)c1)CC2 11995313 CRHYWTDXRLAQQI-SXOMAYOGSA-N 482.584 4.499 0 1 JIAF N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccc(Cl)s4)c3O)nc2c1 14956929 PSTBALHBQDKZEO-LLVKDONJSA-N 484.921 4.244 0 1 JIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccs4)CC(=O)N32)c1 15953477 SYMHDLVKROUFII-RCZVLFRGSA-N 457.555 4.123 0 1 JIAF biogenic O=C(NCCC1=CCCCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12 20377581 OZEVOBCJYSOOIP-HSZRJFAPSA-N 463.603 4.131 0 1 JIAF COc1ccc([C@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1 26575605 QBIMTOSUUXCDSS-XMMPIXPASA-N 465.575 4.174 0 1 JIAF CCCC(=O)N[C@H]1CCc2cc(OC(C)=O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 27645835 SWVBZOVKLJYOHX-SFHVURJKSA-N 471.575 4.282 0 1 JIAF COC(=O)c1ccc(C[n+]2ccc(CCC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4S3)cc2)cc1 28393382 ICEVKTXKGNOLEX-SANMLTNESA-N 478.590 4.045 0 1 JIAF Cn1cnc(-c2ccc(N3CC[C@@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)c(F)c2)c1 28979496 QFACWSXUQSDZJO-OAQYLSRUSA-N 498.967 4.117 0 1 JIAF C[C@H](C[C@@H](C)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1 29129925 YTNCTGOARJJRAX-SBHAEUEKSA-N 479.604 4.260 0 1 JIAF Nc1nccc(-c2ccc3nc([C@@H]4COc5ccc(C(=O)NC6CCCCC6)cc5C4)[nH]c3c2)n1 49054603 GDNPVPNECGADAP-IBGZPJMESA-N 468.561 4.383 0 1 JIAF CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3csc(C)n3)c2)o1)C1CCCCC1 58581464 WCMRNSFGFNNKLJ-HSZRJFAPSA-N 494.617 4.066 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N(C)C3CCCCC3)cnn2-c2ccccc2)cc1 73162312 UWZXZCXGFBCFFV-UHFFFAOYSA-N 452.580 4.386 0 1 JIAF CCCCOCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82074202 UIZBMZHMZBYRON-DEOSSOPVSA-N 493.604 4.288 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H](CO)N3C)cc1 95668783 GNSHHRJMKAZSTL-DFCKQENNSA-N 482.577 4.064 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)cc31)CCNCC2 115015363 CIWYBWSXLPKMGN-UHFFFAOYSA-N 451.929 4.389 0 1 JIAF Cc1ccn2c(C(=O)Nc3cc(-c4noc([C@H]5C[C@](O)(C(F)(F)F)C5)n4)ccc3C)cnc2c1 144079485 NOMMXAAIKCBMRF-FVUUGDKNSA-N 471.439 4.424 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1OCCO 169695228 GDFIREXKOFQYQS-GOTSBHOMSA-N 461.514 4.206 0 1 JIAF CNC(=O)CCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696539 FUCYCVHNNUTESR-IZZNHLLZSA-N 486.568 4.432 0 1 JIAF COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NCc2ccc(F)cc2)cc1Cl 211328581 UXSJCOGGAQEECN-ROUUACIJSA-N 481.959 4.276 0 1 JIAF Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncc(CCCC3CCCCC3)cc12 220134431 OQDSQTTWIJZOEH-UHFFFAOYSA-N 470.520 4.327 0 1 JIAF CC[C@H](C)[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)NC[C@H]2CCCO2)C1=O 248156187 DJSIUDFGBBJJGJ-WPSZSDGUSA-N 467.997 4.234 0 1 JIAF CN1CCN(CC(=O)O[C@H]2C[C@@]3(N4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 253666805 OUNJNJICLLAMIU-NCJVALPZSA-N 487.688 4.362 0 1 JIAF CC(=O)NC1=NN(C(C)=O)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)S1 299831020 XRMMYYXAYFELFR-FQEVSTJZSA-N 484.379 4.303 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(C(=O)O)cc3[nH]2)cc1 586949790 ZQQGXHPYWLCHDT-UHFFFAOYSA-N 497.529 4.145 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc6c(cc5[nH]4)OCCO6)[nH]c23)cc1 586953856 TVZBCNYNYRNARY-UHFFFAOYSA-N 476.514 4.292 0 1 JIAF Nc1ncnc2[nH]c(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)nc12 587121117 SUVPLXBEKXKARB-UHFFFAOYSA-N 475.232 4.093 0 1 JIAF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587121416 BTPCFZBSZKHGGM-UHFFFAOYSA-N 492.479 4.006 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc1C(C)C)O2 587384516 LPAYLFCTUGWBPH-FQEVSTJZSA-N 498.580 4.399 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)COC1(C)C 587585575 DRIZCKCELWJXRM-RYGJVYDSSA-N 455.507 4.485 0 1 JIAF CCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587688594 YNWABEJHLFRIGJ-APBUJDDRSA-N 468.164 4.495 0 1 JIAF COc1cc(I)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587739255 UWFLQVAQVMXMBO-ZKANADHPSA-N 477.115 4.220 0 1 JIAF CCCOc1ccc([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587790246 FALVTRHXIVOZJF-FATZIPQQSA-N 478.358 4.287 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800672 YEQFYOZNINETKM-MCVWCKRISA-N 464.331 4.126 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F 587868542 OBAUDGXNYFGGQM-LKFCYVNXSA-N 474.365 4.165 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1c(C)nn(CC(C)C)c1N(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636229 YQQRLGXQZOXMCW-JTHBVZDNSA-N 498.624 4.452 0 1 JIAF COc1ccc2c(c1)[C@@H](c1ccc(OCC(=O)O)c(OC)c1)N(Cc1ccc(F)cc1)CC2 963300746 HWTRCFVXDRLVQL-AREMUKBSSA-N 451.494 4.454 0 1 JIAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@@H](c2ccccc2)C(F)F)c(F)c1 1772599493 GVGWMLLMEXLVRY-FQEVSTJZSA-N 456.468 4.495 0 1 JIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(Br)n3)c2)CC1 1772625699 ICVGJHVNBNKFBP-UHFFFAOYSA-N 473.415 4.223 0 1 JIAF Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC(CO)C2)cc1F 1772629952 RZAIMFWNWDVOQS-UHFFFAOYSA-N 476.430 4.171 0 1 JIAF CCC/C=C/n1nc(C(C)(C)C)cc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 1857762539 GUIPIMNJMYAAKS-YHVDPYDOSA-N 464.607 4.382 0 1 JIAF COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CCCC(C)C)[C@@H]4CCC[C@H]([C@H]2[C@@H]1C)N34 2356294734 DCJPJLWYSNSKOZ-HDHOBMBOSA-N 487.637 4.161 0 1 JIAF C[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356740429 IKCBQQSZKXPNLW-GSGBLKFJSA-N 461.555 4.410 0 1 JIAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)c2cccc3ccccc23)cc1 61905032 WDGLAVBSWIBBMX-AREMUKBSSA-N 464.587 4.247 0 3 JIAF Cc1c(N2C(=O)C(=O)[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C 1898322 WYMAWXMGBPVKFH-LADGPHEKSA-N 499.954 4.294 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOc2ccccc2)c1 4045375 WMTVRHWMMYMQJN-XNMGPUDCSA-N 473.573 4.438 0 1 JIAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4054543 CKKZJIIWBFYWOY-OPURJYLOSA-N 482.781 4.400 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4154527 BLUWVZBENGBKET-VTZPFEBOSA-N 463.578 4.085 0 1 JIAF O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1 13488127 AOBMRYFDPVLOGJ-DEOSSOPVSA-N 477.582 4.252 0 1 JIAF CNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1 13760697 CVRZBKHIZCNPES-UHFFFAOYSA-N 457.515 4.303 0 1 JIAF CCCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1 13832816 MYGVDMRPGPUYEC-UHFFFAOYSA-N 457.538 4.455 0 1 JIAF CC(C)([C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1)S(=O)(=O)c1ccccc1 36242479 RITCCFCLZYDHBX-BYQHRNLCSA-N 459.564 4.175 0 1 JIAF CC(=O)Nc1ccc(CN2CCCN(c3cc(NC(=O)c4cccc(C)c4)ccn3)CC2)cc1 45229953 JPMCNRHSFYFTMH-UHFFFAOYSA-N 457.578 4.313 0 1 JIAF CCOc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCCN=C32)cc1OCC 45245723 TWIURROXDBTAGU-MHZLTWQESA-N 473.552 4.361 0 1 JIAF Cc1cnc(Nc2cccc3c2OCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 45284232 GEPLEVYEUCTLJX-HXUWFJFHSA-N 491.935 4.369 0 1 JIAF COc1cc2c(cc1N1C[C@H](C)NC(C)(C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 52637056 KLDVNFOSTFVUQM-KRWDZBQOSA-N 498.674 4.147 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 56874761 LLFIMDUWAVPJEJ-ZZAJQPFXSA-N 464.687 4.419 0 1 JIAF in-vitro COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Br)cc3)C[C@H]2CSC)cc1 72136771 JEBTZDPCNLMQST-IFXJQAMLSA-N 463.397 4.429 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccnc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181222 MGLUCCQYSQSXEI-UHFFFAOYSA-N 461.957 4.166 0 1 JIAF CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN1CCOCC1 84671308 WHNBMDXDKOQHCS-UHFFFAOYSA-N 473.936 4.225 0 1 JIAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)O3)cc1 95702962 HOICHXXLPOYXSK-LGVUCKNBSA-N 489.616 4.109 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ncc(C3=CCCC3)cc2C1=O 95708765 ICWDWFFDSRPFBF-YTZAWJCFSA-N 496.583 4.172 0 1 JIAF COc1ccccc1[C@H]1c2c(C(C)(CO)CO)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1 96177273 OWILRKBPDYZTKU-QHCPKHFHSA-N 475.570 4.139 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CC[C@@H](O)CC1 101297947 GJZNABCEATUZGN-WDTRASESSA-N 488.619 4.090 0 1 JIAF CC(=O)N1C[C@H]2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)C[C@@H]2C1 114710734 VDBBPJPHTFRLSB-GOTSBHOMSA-N 491.680 4.061 0 1 JIAF COCCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 114821036 SBYHOEZLNRTZNU-MRXNPFEDSA-N 493.391 4.415 0 1 JIAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@@H](C)CN(C(C)=O)CC3)ncc1Cl 169345237 IBUOCLLDDGZTCA-HNNXBMFYSA-N 478.984 4.485 0 1 JIAF COc1ccccc1[C@@H]1c2c(C(C)(C)C(=O)N(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 169696897 ICHJYVZRVXNKCH-HSZRJFAPSA-N 485.544 4.189 0 1 JIAF Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 195297220 LETDXSFPDQQEST-DJDZNOHASA-N 483.351 4.349 0 1 JIAF Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOC[C@@H]5C)cc4n3[C@@H](C)CC3CC3)cn12 230503707 CFGOTAZMBODAOY-IRXDYDNUSA-N 489.628 4.251 0 1 JIAF O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1)Nc1ccc(F)cc1 473098397 FTKMYDGPLMYXIH-XKZIYDEJSA-N 463.440 4.075 0 1 JIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 586937547 QDOGWTPETAXJBL-SECBINFHSA-N 488.205 4.227 0 1 JIAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 586951670 UCXDEFZOSFDLDQ-UHFFFAOYSA-N 455.281 4.148 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)nc-2[nH]1 587000149 GJPDPLLBFGOQIA-SREVYHEPSA-N 480.322 4.326 0 1 JIAF COc1cc(OC)c2[nH]c([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2c1 587108814 WTCOAQPRKYDQMO-OAHLLOKOSA-N 455.458 4.125 0 1 JIAF COC(=O)[C@@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338934 PARAYLNDAISDJH-LZYPDUGYSA-N 485.508 4.202 0 1 JIAF COc1cc2c3c(c1)O[C@]1(CS(=O)(=O)N(Cc4ccccc4F)c4cc(Cl)ccc41)[C@@H](C2)C3=O 587427265 RPAWWZWDDNYIQG-DFBJGRDBSA-N 499.947 4.481 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540480 AQBUDMBWBIAWFJ-HYBUGGRVSA-N 452.846 4.035 0 1 JIAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587596495 RLOSBIGXFSLIGZ-SHQCIBLASA-N 461.514 4.110 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCOCC2)(c2ccc(Br)cc2)N1 587676402 DENYHESNHZJHET-LHSJRXKWSA-N 498.234 4.461 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=COc1ccc(Br)cc12 587687573 VIZUMNVDXOFHMS-ZRNGKTOUSA-N 483.131 4.489 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H]2OC2CN(C(=O)OC(C)(C)C)C2)N1 587758676 CYXLLTOQXOJUII-FFUDGTDTSA-N 455.368 4.116 0 1 JIAF COc1c2c(c([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c3c1OCO3)CCN(C)C2 587768665 VJGDDLWMONIIOA-SPSFWMDKSA-N 477.374 4.111 0 1 JIAF CC(=O)C[C@@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813989 XFKNSHUQIAQBLU-MYODQAERSA-N 492.341 4.196 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nn(C)c(C)c1Br 587864908 UEDLKFQEQXMZQO-UHFFFAOYSA-N 457.250 4.461 0 1 JIAF CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CCO2)C1=O 618017077 BAOYFCSYTJRJIV-MHZLTWQESA-N 496.007 4.296 0 1 JIAF COc1ccc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1 653768363 NOJZZVACANSJON-UHFFFAOYSA-N 453.546 4.066 0 1 JIAF Cc1nc2ccccn2c1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963417880 QVDYFWBVRIUOLL-SQJMNOBHSA-N 450.498 4.365 0 1 JIAF Cc1cc2c(cc1O)[C@@](C[C@H]1CCC[C@@H](C(=O)O)C1)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963506033 DQAQETKPPQDLOT-VLARDLDMSA-N 457.954 4.478 0 1 JIAF Cc1c(O)ccc2c1[C@@](c1ccc(F)cc1)(c1cccc(CN3CCSCC3)c1)N[C@H](C(=O)O)C2 963557568 XSDGOMBRPUVCPG-RBJSKKJNSA-N 492.616 4.279 0 1 JIAF O=C(CC(F)(F)F)N(CC(F)(F)F)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772646755 IBNVKUNXJSEHRI-HAQNSBGRSA-N 462.398 4.223 0 1 JIAF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1 1772653487 RSMXWAAHBXSACS-UHFFFAOYSA-N 493.814 4.070 0 1 JIAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(-c4ccccn4)nc3)c(O)cc2Br)C1=O 1857601987 DLBIZCVGHQBNEB-WSVATBPTSA-N 499.346 4.252 0 1 JIAF CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC[C@H]3Cc1ccc(N(C)C)cc1 1911579182 NLBHWYHEIZGGIJ-IBGZPJMESA-N 451.590 4.085 0 1 JIAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(C)[C@H](O)CC[C@](C)(C3CCCCC3)[C@@H]12 2356367187 XVCSZQDXRLEFQM-YLKPICPWSA-N 462.627 4.316 0 1 JIAF COc1cc(C=CNC(=O)[C@H]2CCCN2C)c(Br)c(Br)c1Br 2356409328 GBMTWUQCIKSBFB-SNVBAGLBSA-N 497.025 4.164 0 1 JIAF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@H](OC(=O)C(C)=CC)C[C@H]2OC(C)=O 2356433274 DYLUSUNCJYDAKT-NHCUHLMSSA-N 473.522 4.003 0 1 JIAF COC(=O)C1=C[C@@H](OC(C)=O)CC(C)=CC=C(C(C)C)C[C@H](OC(C)=O)C(C(=O)OC)=CCC1 2356677640 HBXZGJYKFRYIFQ-UPVQGACJSA-N 476.566 4.151 0 1 JIAF C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61905367 DAHCOVORKAWMLA-JOCHJYFZSA-N 495.428 4.052 0 3 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 4297004 AJODLZVABOKKST-KHMOSXFSSA-N 494.975 4.169 0 1 JIAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)C2CCCCC2)cc1 13746931 PJPSUSRDIRKFPW-WDDWZANVSA-N 494.588 4.056 0 1 JIAF COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(OC)c3)N2C1=O 15956250 GMLROMJNDMVNMR-ILBGXUMGSA-N 481.508 4.446 0 1 JIAF biogenic CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1 28827363 URHOPXMUZHWVON-XYJFISCASA-N 455.665 4.472 0 1 JIAF COc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1N 40934067 QKLPRGKIKLSPLY-UHFFFAOYSA-N 453.550 4.116 0 1 JIAF O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cccc(OC(F)(F)F)c4)c3)c2[nH]1 45384505 OLRYXRZPIMVSFN-UHFFFAOYSA-N 465.409 4.348 0 1 JIAF Brc1ccc(Nc2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)cc1 53299046 WKLKWZBGQFAUMT-UHFFFAOYSA-N 465.355 4.217 0 1 JIAF CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1 72318446 WOPQJHDAGPOSAD-ZIAGYGMSSA-N 456.452 4.429 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82192949 IENIPBRCZGILKN-ZEQRLZLVSA-N 482.621 4.129 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2ccccc2OCc2ccccc2)C1 82198533 DWOLDUSHFSYVIQ-WVADOKLZSA-N 496.648 4.189 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC 82216625 ZWJSFLMHBHEKTR-UHFFFAOYSA-N 468.598 4.470 0 1 JIAF COC1=C(C)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)CCC(C)C)N4C3)[C@H]2[C@@H]1C 85532598 ZJWCXXAMOLGSOZ-WUUALRQTSA-N 455.595 4.432 0 1 JIAF biogenic,in-vitro COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2cccs2)C1 95585674 HTLDHUCQFLSBIS-GOSISDBHSA-N 466.540 4.403 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H]1C 95681127 CMBSHFBEZXMTSI-WYEJZRMESA-N 485.600 4.294 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C 95688698 FNWJNXZWDLFJNZ-CUVVAGTFSA-N 479.621 4.041 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873841 OQHKJOVMVJAYBA-VBOOUTDYSA-N 470.569 4.147 0 1 JIAF CN1CCN(Cc2nc3cc(-c4cn(Cc5ccccc5)c5ccccc45)sc3c(=O)[nH]2)CC1 96909536 NZCNLUNRTRIWRG-UHFFFAOYSA-N 469.614 4.402 0 1 JIAF CCC(CC)c1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1 101117422 SHHCDMLDQIVBPV-QGZVFWFLSA-N 453.539 4.493 0 1 JIAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1 141059415 MIBRKWFRYHVVQE-QGZVFWFLSA-N 459.827 4.240 0 1 JIAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC6CCC6)ccn5)n4)ccc3[nH]2)CC1 144230487 HBOHBHZCCMRGLK-UHFFFAOYSA-N 483.576 4.082 0 1 JIAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2ccccc2)CCS1 148737015 BCIFHPGKWPSOHL-RUZDIDTESA-N 454.636 4.450 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)CC12Cc1cc3ccccc3cc1C2 169311745 PEUJKQAYBIGLSJ-SIZNMGDXSA-N 493.603 4.074 0 1 JIAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@H]1c2c(F)cccc2C[C@@H]1C(=O)O 205603943 XIASIGNBQLXIDM-PGRDOPGGSA-N 465.525 4.469 0 1 JIAF CC[C@H](O)[C@](CC)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21 208172332 ASILSYVNRKIGPS-PMACEKPBSA-N 473.492 4.490 0 1 JIAF COC(=O)c1cc2nc(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)[nH]c2cc1OC 586947348 MPHRZEPUNPJVAS-UHFFFAOYSA-N 465.531 4.443 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1 587185112 XDVWUQRKYMGESP-FLIBITNWSA-N 481.359 4.368 0 1 JIAF CCOC(=O)C[C@]1(CNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339835 SYEKGSFCDVARLU-PXDATVDWSA-N 473.497 4.107 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C3CN4CCN(C3)CC2(Cc2ccccc2)C4)[C@@H]1c1ccc(F)cc1 587347641 PICPTZLIWJXSJL-DZIZWNBNSA-N 484.571 4.119 0 1 JIAF COc1cc2c3c(c1)O[C@@]1([C@H](c4cc(C)ccc4C)C(=O)NC14CCC(OC)CC4)[C@@H](C2)C3=O 587440568 PACOYBVPGLXPIZ-QJRJWJJXSA-N 461.558 4.040 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(C)c1cccc(Br)c12 587679297 FTCJCSDWISRDOL-YYSFKGJASA-N 454.137 4.105 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(Cl)ccc12 587700157 RWOGYRMREYWMGV-SBKAZYGRSA-N 451.723 4.438 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CO[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)N1 587769513 BIBSXXSUMBMQBN-UBWHGVKJSA-N 455.368 4.118 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Cn1nc(C(F)(F)F)cc1C 587867749 DGQOHSVNKVWSHW-JTQLQIEISA-N 461.366 4.473 0 1 JIAF C[C@H](CCC(=O)O)Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587963195 QNRKJSNAQAHQQV-GFCCVEGCSA-N 455.458 4.426 0 1 JIAF COc1cccc([C@]2(c3cccc(CN4CCC4)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963226285 DRHNYKPKYUJYCT-DGPALRBDSA-N 479.580 4.340 0 1 JIAF CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2[C@@H]1C 1772634260 FMOCPXCISTZQSC-HNNXBMFYSA-N 459.541 4.089 0 1 JIAF CCCCCCc1ccc(NC(=O)CCn2cc(C[C@@]34CNC[C@@H]3Nc3ccccc34)nn2)cc1 1857585987 NJJNNSOHAMRRHV-XCZPVHLTSA-N 472.637 4.308 0 1 JIAF O=C(Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1)C(F)(F)F 1857618397 YGOKUUAHJTZHJO-UHFFFAOYSA-N 472.471 4.170 0 1 JIAF COc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C 1857628197 UAUYZMMVMZJHKB-RUZDIDTESA-N 482.552 4.378 0 1 JIAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@@H]4[C@@H]3C[C@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@]3(C)CO)[C@@H]2[C@@H]1C 2356398737 AWHOGTDJABIAEF-OZNHQOSMSA-N 460.655 4.253 0 1 JIAF COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](c4ccco4)C[C@@H]3O[C@@H]2[C@@H]2OC[C@]3(C)CC[C@H](O)[C@@]1(C)[C@@H]23 2356414340 JHLMVSCVZOQCKM-LKGLODJYSA-N 456.579 4.232 0 1 JIAF CC1=C[C@@H]2[C@H](C(C)C)C=C[C@H](C)[C@H]2C[C@H](OC(=O)C=Cc2cn(C)cn2)[C@@]2(C)C=C[C@@]1(O)O2 2356784958 QUVLKVWPCGMARN-XMFLFUNUSA-N 452.595 4.439 0 1 JIAF CCOCCOc1cccc2[nH]c([C@@H]3[C@H]4CC[C@H](C4)N3C(=O)NCc3ccc(OC)cc3)nc12 205209921 JXSSKPLIKNJKAZ-GLDPYIMESA-N 464.566 4.422 0 3 JIAF COc1ccc(NC(=O)C(C)(C)n2cc(NC(=O)c3cc(OC)ccc3Br)cn2)cc1 205228425 RTURVYMSJHNRJT-UHFFFAOYSA-N 487.354 4.289 0 3 JIAF CCN(CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2)C(C)=O 644220 XFPHVAAUDAGGJC-UHFFFAOYSA-N 464.385 4.059 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1 773301 FSPPCISEUHQNHW-UPVQGACJSA-N 465.937 4.348 0 1 JIAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 790375 JPPJUASGLBJLST-RPBOFIJWSA-N 494.632 4.129 0 1 JIAF CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1)N(C)C 29476310 MWVZBFNNFYZPSK-SVBPBHIXSA-N 479.665 4.282 0 1 JIAF O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1 40952048 CVSRXKJBRMGPRC-LJQANCHMSA-N 465.903 4.024 0 1 JIAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 82172375 UDYSIOYNSGPLHQ-RUZDIDTESA-N 481.637 4.430 0 1 JIAF CC(=O)NCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCc3ccccc3)ncnc21 82178308 VHAHAQDDIKYCQM-UHFFFAOYSA-N 470.455 4.140 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F 82197954 KNOOBSMSUKTLDR-JTFRSLBDSA-N 452.570 4.070 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198160 ISUMDRAWYCHJOD-FTBPSBKWSA-N 466.622 4.161 0 1 JIAF C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1 95587277 RPKNQEZPCBDDPM-LDVROUIZSA-N 499.655 4.366 0 1 JIAF COc1cccc(C2=N[C@H](NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)c1 96284868 LNAXUPYBJSUPHK-XMMPIXPASA-N 453.502 4.360 0 1 JIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 103181131 OUEGIKXARMHIPZ-UHFFFAOYSA-N 492.572 4.374 0 1 JIAF O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1)N1CCC1 147867938 JZWNOQPPTJNKSF-NFBKMPQASA-N 455.002 4.226 0 1 JIAF C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1cccc(C(F)(F)F)c1 148694243 ZAIMYZSKAJFZDA-OAHLLOKOSA-N 471.483 4.408 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 253640333 YPUKHYLHEUJWGC-DJPFJPOOSA-N 463.607 4.227 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255226717 LLFIMDUWAVPJEJ-YXOBGFCKSA-N 464.687 4.419 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@@H]2c2ccccc2Br)cc1 299865379 NPINLLGVZGUOIN-AVRDEDQJSA-N 484.375 4.071 0 1 JIAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)cs2)cc1 587013886 CPTUYWJOIXKDSG-UHFFFAOYSA-N 485.591 4.272 0 1 JIAF Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)NCCC(=O)O)cc4)nc13)-c1ccccc1C2=O 587101197 CZVCSFWKCHQNGR-UHFFFAOYSA-N 472.522 4.175 0 1 JIAF Cc1c(NC(N)=O)cccc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587239313 PHHGUSBYKPFNGD-UHFFFAOYSA-N 455.927 4.483 0 1 JIAF COC(=O)c1cccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587337157 OPNSSYNINUYYQQ-OZXSUGGESA-N 463.461 4.464 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2cc(C(=O)O)c(C(=O)O)cc21 587490997 TVNSRZZTYYYYOY-MHZLTWQESA-N 472.449 4.195 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587763122 IDUFVDKFMZCNCR-QKVFXAPYSA-N 458.331 4.493 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587800998 IMIWSOLROLQPHE-FATZIPQQSA-N 478.358 4.287 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587852513 MBBDNVWOSFWORU-STYXZAMGSA-N 454.409 4.742 0 1 JIAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(Cl)cc1OCC(=O)O 963190555 WQEXMSIJPMVPRX-KPZWWZAWSA-N 494.249 4.173 0 1 JIAF CC(=O)Nc1ccc(OCCCN2CCN(c3cccc4sccc34)CC2)c2c1NC(=O)CC2 1772587379 NXFPGCRBHMXTFS-UHFFFAOYSA-N 478.618 4.336 0 1 JIAF CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNCC(C)(C)C)c2cn1 1772628820 SUUQDWDDUCAXHF-UHFFFAOYSA-N 478.597 4.300 0 1 JIAF COc1ccc([C@H]2SCC(=O)N2c2ccc3nc(Cc4ccc(O)cc4)c(=O)[nH]c3c2)cc1 1857610703 FBLOKNMHQGBVGY-RUZDIDTESA-N 459.527 4.007 0 1 JIAF CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc4c(cc3s1)OCO4)CCNC2 1857620300 WUVNMFAMTSLGCN-LBPRGKRZSA-N 458.609 4.116 0 1 JIAF COc1ccc(CNC(=O)[C@H]2CCC[C@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)cc1 2356301968 IYXZFQDWGWNTKQ-UNMCSNQZSA-N 491.554 4.137 0 1 JIAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)[C@@H](O)C[C@H]1COC(=O)Cc1ccccc1 2356497214 FIJYSEWOBHAWFY-WMBLEVIOSA-N 470.606 4.306 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)[C@@H](OC(C)=O)[C@H]1O 2356555387 SKAKJPNQCVOEEY-YBQPDXINSA-N 492.653 4.405 0 1 JIAF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)[C@H](OC(=O)c1ccccc1)C[C@@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1 2356566018 TVADLYMQFJGHHL-QWLDAJFPSA-N 452.547 4.034 0 1 JIAF C[C@H]1[C@@H]2CC=C3[C@@H](CC[C@]4(C)[C@H]([C@@H]5C[C@H]([C@H](O)C(C)(C)O)O[C@@H]5O)CC[C@]34C)[C@@]2(C)CC[C@H]1O 2356774909 FXRXBTQDNFBLLF-HMAWVPTNSA-N 476.698 4.418 0 1 JIAF CCOc1ccccc1N(C)C(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12 2943960 LVFHOMHUZZYOPX-UHFFFAOYSA-N 459.502 4.078 0 3 JIAF COC(=O)c1cc(C(=CC(=O)O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC 1654682 PQWYYHXNTVLOPG-UHFFFAOYSA-N 469.273 4.100 0 1 JIAF CC(C)(C)OC(=O)n1cc([C@H]2CNC(=O)[C@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 1662103 ULSKTSDSFMEARX-ZBLYBZFDSA-N 459.546 4.199 0 1 JIAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4051560 YHCYCASNFIEUML-BAGSCIOBSA-N 475.383 4.073 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4054014 UNAVIGHHIVYBIC-FJIJXJHWSA-N 495.373 4.399 0 1 JIAF CC(C)(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc1 5433990 VFRPQIUMCDLWQW-BDKRGJGYSA-N 464.522 4.230 0 1 JIAF biogenic COc1cccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 13446886 RUWAPOBUOQZQGV-SANMLTNESA-N 481.552 4.110 0 1 JIAF Cn1nccc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 13493008 YMAOXQVSFQEHJK-UHFFFAOYSA-N 486.595 4.375 0 1 JIAF O=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc(N2CCOc3ccccc32)s1 15735024 MTYHZILKUHFQLZ-UHFFFAOYSA-N 468.667 4.349 0 1 JIAF O=C(N[C@@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)O)c1c(Cl)cncc1Cl 28978837 MYLLZAZDNANPCL-QFIPXVFZSA-N 499.398 4.141 0 1 JIAF CC(C)(C)CCNC(=O)c1coc([C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 29210144 XXPKZGJSABLLHH-DEXHYYOUSA-N 454.567 4.362 0 1 JIAF COc1ccc(C(=O)Cc2ccc(S[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801882 WDCDJEJTWPFGEE-DEOSSOPVSA-N 489.549 4.352 0 1 JIAF CNc1nccc(-c2ccc(C(=O)N[C@H](CCN)Cc3ccc(Cl)cc3Cl)s2)n1 36144129 HSTXBCBDIYGWDE-CQSZACIVSA-N 450.395 4.244 0 1 JIAF COc1ccc(CCN(C)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OC 38143413 SQDWWHCSJBNTLV-QYVZARNFSA-N 496.607 4.070 0 1 JIAF COC(=O)[C@@H](C(=O)n1cccn1)[C@@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC 40895826 AKTNMLZRMIGOQU-LEWJYISDSA-N 494.345 4.464 0 1 JIAF Cc1ccc(S(=O)(=O)N2Cc3ccccc3OC[C@@H]2Cc2ccc(OCCN(C)C)cc2)cc1 45386190 ULMATNZPCFAVOM-DEOSSOPVSA-N 480.630 4.130 0 1 JIAF CCNc1nc(N2CCCN(C(=O)c3ccc(OC(C)C)cc3)CC2)nc2cc(OC)c(OC)cc12 82119876 VCRFRDCZTIULHY-UHFFFAOYSA-N 493.608 4.219 0 1 JIAF CSCC[C@H](Nc1nc(-c2cccc(Br)c2)cs1)C(=O)NC[C@H]1CCCO1 82192828 RMBGDSMUETXREK-CVEARBPZSA-N 470.458 4.401 0 1 JIAF Cc1ccc2nc(N3CCN[C@@H](C)C3)nc(NCc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2c1 84596166 NNECVJWMHBXNRQ-FQEVSTJZSA-N 498.606 4.418 0 1 JIAF CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCCC(=O)O)cc2)s1 95559059 XPQGTRDEACAYGN-UHFFFAOYSA-N 456.543 4.355 0 1 JIAF Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1Cl 95584636 PCOATTRQWSNZNN-UHFFFAOYSA-N 477.333 4.349 0 1 JIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@@H]3C[C@@H](S(=O)(=O)Oc4ccccc4)[C@@H]2O3)cc1 101079126 BDOLQLZJHKZQEW-FBLLAGFSSA-N 450.512 4.260 0 1 JIAF CCc1cc(=O)c2ccc(OCc3ccccn3)c(COC(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 101995884 RTPSLHBOBRDKFR-VSGBNLITSA-N 491.540 4.495 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cccc(OC(F)(F)F)c3)C2)n1C 138429326 MGPVNTUQZHCXQW-IERDGZPVSA-N 479.528 4.433 0 1 JIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1OC(=O)c1ccc(OC(F)(F)F)cc1 169349989 LBCBXCCEOZOZBZ-AXIIEQSXSA-N 454.441 4.170 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@H]1CC[C@H]31 169357280 JFNSTQOJRFLZLL-ISGSKPSGSA-N 487.566 4.051 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3S(C)(=O)=O)cc2)o1 169696594 PHZQMMYDZVQLJA-XZOQPEGZSA-N 479.554 4.157 0 1 JIAF CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccc(CO)cc3-4)cc2)C1 169703895 XHQAOCRKKBUCMA-UHFFFAOYSA-N 453.542 4.425 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CC[C@H](F)C1)CC2 199680649 UJUTYNBZZPDRAB-YGPDHOBYSA-N 486.653 4.080 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 299874403 BINMFKAIFAKRRP-ZDXQCDESSA-N 461.949 4.370 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c2c1 586901686 XMYXAVGXLHHJOP-UHFFFAOYSA-N 453.520 4.245 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)cnc2[nH]1 586938435 VWLDIIFRXFRKEL-CQSZACIVSA-N 469.430 4.110 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1 587001210 MBLDLCCSQWTAOK-UHFFFAOYSA-N 460.353 4.308 0 1 JIAF O=c1c(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)cc(Br)cn1Cc1ccccc1 587006017 FHVUGDQXUCPGBH-UHFFFAOYSA-N 479.378 4.035 0 1 JIAF Cc1c(Br)ccc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c12 587120837 HTGCUOPFUWOFQT-UHFFFAOYSA-N 454.250 4.058 0 1 JIAF Cc1cc(Br)c2[nH]c(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)nc2c1 587121260 ZWIRIHFWOZBIEI-UHFFFAOYSA-N 454.250 4.058 0 1 JIAF CCCN(CCC)S(=O)(=O)c1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1 587276458 QEBMNZIQJQVNIO-UHFFFAOYSA-N 495.395 4.124 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342149 ZIFOGMZDAZDEGW-KHOMTPLRSA-N 471.481 4.113 0 1 JIAF COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@@H](c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2 587440561 PACOYBVPGLXPIZ-QHWSJBLQSA-N 461.558 4.040 0 1 JIAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCCC1 587766501 NPJVFIHNYRGTBP-LFVRLGFBSA-N 477.374 4.222 0 1 JIAF CCOC(=O)N1CCN(c2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)o2)CC1 587767245 QZZLYALKPHTUKG-RNODOKPDSA-N 466.351 4.083 0 1 JIAF Cc1cc(C)cc(N2C=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(C(=O)O)=N2)c1 587773591 ZSPPAKZYJZXGLM-JLCFBVMHSA-N 458.331 4.409 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)NC[C@H]2CCN(c3ccc4ccccc4c3)C(=O)[C@@H](CCN)N2)cc1 1772581630 YBQPNZVKEVOTSM-VCOCNBDPSA-N 484.644 4.205 0 1 JIAF CN(c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncnc1)C1CCOCC1 1772632508 LAOQHPRJZCCYQP-UHFFFAOYSA-N 473.455 4.305 0 1 JIAF COc1ccccc1NC(=O)c1c(N)cccc1S(=O)(=O)c1ccc(C(F)(F)F)cc1 1857556506 GCKPSUWQSRSFOO-UHFFFAOYSA-N 450.438 4.381 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)CCC2=C3[C@@H]4O[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](c1ccoc1)OC4=O 2356445907 SAKHPJFLERYVSP-NFYFXRBVSA-N 456.535 4.316 0 1 JIAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C 61959554 HFLRCGAIZWZDHK-ZQDYSYBYSA-N 474.435 4.176 0 3 JIAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCCCC1)C2 95599679 BLXRHRSQWXFKEF-AMGIVPHBSA-N 452.595 4.445 0 3 JIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4207786 UPDYNERFNRLLIQ-UNMCSNQZSA-N 478.351 4.353 0 1 JIAF COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 12047442 UTCBABJKXWRBCA-DEOSSOPVSA-N 478.568 4.138 0 1 JIAF CN(CCCN1C(=O)CS[C@@H]1c1ccc(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2 13799728 UPSTUJUEBPRYHQ-RUZDIDTESA-N 486.634 4.393 0 1 JIAF CC(=O)Nc1ccc(CN(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 13802587 USDXNKHVSWSQKH-UHFFFAOYSA-N 499.663 4.484 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCCCC3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13827902 NJVYRGAWHHHNQG-MQZIHTSUSA-N 495.572 4.032 0 1 JIAF C[C@H]([C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 13863711 NFYHRIITTGWAQV-OXQOHEQNSA-N 470.441 4.468 0 1 JIAF CCO[C@@](C)(COC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1)c1ccccc1 27562350 IVTQCKMRNFHXKP-SANMLTNESA-N 466.582 4.167 0 1 JIAF COc1ccc(CCCCOC(=O)[C@@H]2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1 40466995 JELOSUBFPAOHKZ-QHCPKHFHSA-N 499.604 4.211 0 1 JIAF CCCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)[C@H]1CCc2ccc(O)cc2C1 45368745 PYPHZFKZPWVUSJ-QHCPKHFHSA-N 460.622 4.038 0 1 JIAF O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COc2cccc3[nH]ccc23)CC1 49037673 NQDCUSHIGOVWHZ-NRFANRHFSA-N 483.568 4.069 0 1 JIAF CCCC[C@H]1O[P@@](=O)(OC[C@@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 58608797 JGMQXPSFUSTZBV-XXNGGHLASA-N 482.857 4.417 0 1 JIAF O[C@H](CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1cccc(F)c1 64549466 NCZAPZAYKFNURN-OAQYLSRUSA-N 478.593 4.496 0 1 JIAF NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1 71316855 YWSQVXZPIBFORJ-UHFFFAOYSA-N 495.649 4.141 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072982 XEVXDKUTFPZPAX-JOCHJYFZSA-N 456.656 4.433 0 1 JIAF COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(NCCCOC(C)C)c2cc1OC 82129879 ISSJOPPENUFSEE-UHFFFAOYSA-N 483.588 4.340 0 1 JIAF O=C(Nc1c[nH]c2ncc(-c3ccccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12 96270692 UCLIZEJSCGLLJP-UHFFFAOYSA-N 484.539 4.076 0 1 JIAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc(Cl)c(Cl)c3)n[nH]c2C1(C)C 114180898 BRAXRASXMBORRL-ZFWWWQNUSA-N 491.423 4.308 0 1 JIAF CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1F 140664252 JXHFSTVXTDOYNC-LDJQZATESA-N 452.505 4.192 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)CC12Cc1cccc3cccc(c13)C2 169309994 JUSAGKPELJWUBY-ZXNUCTKFSA-N 493.603 4.074 0 1 JIAF COC(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1 204984943 DKAAOUNPDWBHMQ-MHZLTWQESA-N 485.024 4.472 0 1 JIAF O=S(=O)(Cc1nc2cc(Br)cc(F)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950169 BCLQOPLPSRFSPR-UHFFFAOYSA-N 467.364 4.397 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(F)cc(Br)c4[nH]3)CC2)cc1 586955876 YBFCKBIAXPVSAC-UHFFFAOYSA-N 452.349 4.341 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(Br)nc3[nH]2)C[C@@H]2CCCC[C@H]21 586962545 XXERVVIBBXNHCN-XKQJLSEDSA-N 461.385 4.415 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)[C@H]2CCCO[C@H]2C1(C)C 587239091 HPUJXZTYYMLSLA-KAJFERSBSA-N 451.470 4.439 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(CCC(=O)N(C[C@H]3CCCCO3)CC2)[C@H]1c1ccc(F)cc1 587349430 YTLYRZNHYVTSTG-PSUQPPDWSA-N 453.510 4.211 0 1 JIAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OS(=O)(=O)c1ccc(C)cc1 587408768 INIUJFLTASKXRH-JOCHJYFZSA-N 453.516 4.368 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547223 LFFBGGGDYZIDLQ-PXDATVDWSA-N 466.873 4.425 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCC(=O)N1CCCCC1 587592028 HCANMPTVUAPJGN-SHQCIBLASA-N 459.498 4.486 0 1 JIAF CCn1ncc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587702474 DWWMXFCTBKEPQS-MGNBDDOMSA-N 462.285 4.412 0 1 JIAF COc1ccc(OC)c(NC(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587745147 VIRIQQFFDWJMLM-GTJPDFRWSA-N 451.336 4.384 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587771003 UTLWXJPIUMCUIG-SPLOXXLWSA-N 476.390 4.386 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCCCC3)nc3ccccn3c2=O)N1 587790372 BOMUKUJJRYZIHC-SZNDQCEHSA-N 471.374 4.210 0 1 JIAF CCCNC(=O)C1CCN(C(=O)c2cc3sc(C(C)=O)cc3n2Cc2ccc(OC)cc2)CC1 653811131 TWVCKXAMQHXLOS-UHFFFAOYSA-N 481.618 4.341 0 1 JIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(OC)cc2)(c2c[nH]c(C(=O)NCCOC)c2)N1 962954809 XLCRCNIFJIBOCU-WTYVLRPYSA-N 472.589 4.097 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1C(C)(C)CN1CCCC1 963067836 HCVMHERSRSPOGI-HFMPRLQTSA-N 485.625 4.328 0 1 JIAF Nc1cc(Cl)ccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1 1772578267 STUBIJIXGHXYMN-UHFFFAOYSA-N 460.899 4.065 0 1 JIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(CCCCN)nc3)cc2NC(=N)C1 1772625923 HKPNKAYHHNWTBL-UHFFFAOYSA-N 476.625 4.440 0 1 JIAF O=C(O)C[C@H](Nc1cnc(OCCc2ccc3c(n2)NCCC3)nc1)c1cccc(Cl)c1 1857542238 NFSLNVNJHHPJBE-FQEVSTJZSA-N 453.930 4.133 0 1 JIAF CC(=O)Nc1cccc(S(=O)(=O)Nc2cc(OCc3nnc(C)o3)cc3c2[nH]c2ccccc23)c1 1857573395 SAYZRGKTVNDJTL-UHFFFAOYSA-N 491.529 4.351 0 1 JIAF COc1cc(CS(=O)(=O)c2nc3ccccc3[nH]2)ccc1OCc1ncc(C)c(OC)c1C 1857639251 NIDRPSNHEGZJPG-UHFFFAOYSA-N 467.547 4.145 0 1 JIAF Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2C[C@@H]2CC(c3cccnc3)=NO2)cc1 12725713 JWWYHMGVNQSFJZ-QHCPKHFHSA-N 451.530 4.377 0 3 JIAF COc1ccc(CN2C(=O)[C@]3(NCCc4c3[nH]c3ccc(OC)cc43)c3cc(F)ccc32)cc1 203473213 CGOZGSPZDOLVOY-MHZLTWQESA-N 457.505 4.260 0 3 JIAF C[C@@H](NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1)c1cccc2ccccc12 4381705 JYLNRQSZNGBBHM-PCGJDWNTSA-N 480.568 4.307 0 1 JIAF O=[S@@](Cc1nccc(OCC(F)(F)F)c1OCC(F)(F)F)c1nc2cscc2[nH]1 13448815 AGSZQXDSBDPYMH-GDLZYMKVSA-N 459.393 4.209 0 1 JIAF O=c1c2[nH]c3ccccc3c2nc(O)n1CCN1CCN(c2ccc(C3CCCCC3)cc2)CC1 13523154 LBAHCBYHXKEZKJ-UHFFFAOYSA-N 471.605 4.453 0 1 JIAF COc1cc2c(cc1NCCN1CCOCC1)nc(Nc1c(C)cccc1Cl)c1cncn12 13860348 UBAMOLBWSOXUPW-UHFFFAOYSA-N 466.973 4.341 0 1 JIAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21 15150964 QBNRQKFLWJOWBD-BWPZPKMVSA-N 452.595 4.337 0 1 JIAF biogenic CC1=C[C@H](c2cc(C=O)c(O)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1 15265462 QCPFZAFDSWGNMR-YPCDYVTLSA-N 476.481 4.449 0 1 JIAF biogenic CCC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27195768 DSKGYSMMKZGPDP-ZOQAIDMISA-N 482.589 4.482 0 1 JIAF CC(C)Oc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1 28458421 IYQKJRWEYSXYFK-RTWAWAEBSA-N 484.666 4.105 0 1 JIAF CN(CCc1ccccc1)C(=O)C1(c2ccccc2)CCN(CCN2C(=O)COc3ccccc32)CC1 28826473 LDGQXFYTLVIEGL-UHFFFAOYSA-N 497.639 4.147 0 1 JIAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4Cl)cc[nH]c3=O)nc12 28893814 YVAUBIJGQYRNAW-KRWDZBQOSA-N 474.952 4.081 0 1 JIAF CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2C(F)(F)F)C(=O)O)cc1 34357736 BQSRERXVYLPKDS-IBGZPJMESA-N 474.439 4.331 0 1 JIAF COc1cc2c(cc1NS(C)(=O)=O)CC[C@@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 40406572 ROVRBXREIUKAQI-IBGZPJMESA-N 461.653 4.016 0 1 JIAF CN(CCc1ccccc1)C(=O)Cc1ccc(OCCOc2ccc(C(=O)CCC(=O)O)cc2)cc1 40867132 KYNLOUVTHQYRFW-UHFFFAOYSA-N 489.568 4.436 0 1 JIAF CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)s1)n2CCC(N)=O 40919100 RWMHHWHCWTVGOV-UHFFFAOYSA-N 481.965 4.156 0 1 JIAF O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1 45497289 PNIGLJQLNIHYSA-UHFFFAOYSA-N 489.959 4.426 0 1 JIAF CC(=O)NCCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(-c3ccccc3)cc2)n1 82159407 GFUASLQGCRQUHY-UHFFFAOYSA-N 457.578 4.231 0 1 JIAF CCOC(=O)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(C(C)(C)C)cc1 95553557 GLUHTSYGKBOIQH-JOCHJYFZSA-N 483.996 4.203 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95692736 IOFIBAZLXDARLU-UZINWLIJSA-N 481.637 4.084 0 1 JIAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO 95868949 QRIFYYIOWYYXRO-LKUPVBHCSA-N 482.412 4.363 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95874081 SJEAFXSKFWOEOQ-UODIDJSMSA-N 460.553 4.344 0 1 JIAF Cc1nnc2nc(SCC(=O)NCCC3=CCCCC3)n(-c3ccccc3Cl)c(N)c1-2 103623078 FGNQIUCRHIFZTF-UHFFFAOYSA-N 457.003 4.410 0 1 JIAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(Br)c2)no1 110937597 TYIYEDPGYQRAKT-MSOLQXFVSA-N 457.255 4.041 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1 113640718 JTRSRUAUMNOTSL-UHFFFAOYSA-N 450.948 4.438 0 1 JIAF CC(C)(C)N[C@@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1 118589569 VNUDVDYTQISQFR-GOSISDBHSA-N 450.974 4.048 0 1 JIAF Cc1nc2ccccc2n1C1C[C@@H]2CC[C@H](C1)N2CC[C@H](CNS(C)(=O)=O)c1ccccc1 143413822 POSPEWVSVZHQSB-KEUGWDJXSA-N 466.651 4.236 0 1 JIAF COc1ccc(COc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCc2ccccc2)cc1Cl 144846376 ZVFQOEWWGMBCJW-RTBURBONSA-N 464.953 4.104 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2)CN(C)[C@]12C(=O)Nc1ccccc12 169297586 JCRKWESNMGTARN-GJJMEYSYSA-N 454.526 4.006 0 1 JIAF O=C(O)CCC/C=C/C[C@@H]1[C@@H](CNC(=O)CNC(=O)CCCCC2CCCCC2)[C@H]2CC[C@H]1O2 195266438 DZRVXKRLDRZCHP-HZPPHOHOSA-N 476.658 4.354 0 1 JIAF COc1nc(NCCc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)c(C(C)(C)O)c2)n1 206756962 UVMYUQCRHXVGBG-UHFFFAOYSA-N 478.471 4.336 0 1 JIAF C[C@H]1CCCN1c1cccc(Nc2cc(-c3cccc(OCCN4CCOCC4)c3)nn3ccnc23)n1 207423542 NARWGBVKESKIPK-NRFANRHFSA-N 499.619 4.235 0 1 JIAF Fc1cccc(-n2cnc3c(NCc4nc5ccccc5s4)nc(N4CCOCC4)nc32)c1 208947779 HQGZDKFZXRWVSI-UHFFFAOYSA-N 461.526 4.013 0 1 JIAF CC(C)(C)OC(=O)N1CCC(Cn2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)CC1 473170094 PXMDMOFRJIYITN-UHFFFAOYSA-N 459.554 4.271 0 1 JIAF Nc1nccc2nc(-c3cc(C(=O)O)cc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)[nH]c12 586878590 AVKBSBJKBUBNRC-UHFFFAOYSA-N 494.463 4.636 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Cl)ncc(C)c4[nH]3)cc2)cc1 586943606 AROKDVBRYUVHJV-UHFFFAOYSA-N 454.939 4.268 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Br)nccc4[nH]3)cc2)cc1 586944497 TWBZPDYKRJBTIT-UHFFFAOYSA-N 485.363 4.069 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(C(=O)OC)cc(Br)c3[nH]2)cc1 587040744 BGWJVSYLEAHZGT-KRWDZBQOSA-N 490.379 4.399 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587231615 PNURMWAAKVAWDJ-GJZGRUSLSA-N 452.393 4.397 0 1 JIAF C[C@@]1(CC(=O)Nc2ccc3nc(O)[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343700 DCXWUGZOIXQYLJ-RDGATRHJSA-N 461.449 4.260 0 1 JIAF COc1cc([C@H]2Oc3cc(O)cc(O)c3[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)ccc1O 587535786 NTKMQJQQAGREOP-NAKRPHOHSA-N 488.492 4.254 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599261 WSVNKJJQBFJDMF-RCZVLFRGSA-N 450.443 4.347 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587791932 JZJMAWOMJCDHLT-LAJNKCICSA-N 452.320 4.464 0 1 JIAF COc1ccc(/C=C/[C@@]2(C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587804529 BQGMXBPNCQACMM-WXUJZFBSSA-N 450.304 4.133 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 587839847 IYUFZLCVTDHQIB-LHSJRXKWSA-N 463.372 4.424 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cnc(=S)n(C)c2N)N1 587842191 DNSKVPXJCWJGOG-GTJPDFRWSA-N 459.388 4.459 0 1 JIAF COc1ccccc1[C@@]1(/C=C2\NC(=O)CS2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587857941 NMTXITUNNDVRMP-URBXLXTHSA-N 463.372 4.079 0 1 JIAF CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2nc(O)cc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c2c1 621436821 LSWUAXQZZGHJGT-OZQHCQBDSA-N 473.639 4.448 0 1 JIAF Oc1ncnc2c(-n3cc(CCN4CCC(Cc5ccc(C(F)(F)F)cc5)CC4)cn3)nccc12 653742691 RZAREOJWVVYJGA-UHFFFAOYSA-N 482.510 4.432 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3nc(-c4ccc5c(c4)OCCO5)cs3)N12 962675709 YBQQDBMKVJXZFQ-ATIYNZHBSA-N 473.554 4.318 0 1 JIAF Cc1cc2c(cc1Br)[C@]1(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)C(=O)N2 963184685 SVYDTNDTWMYTHE-FZKQIMNGSA-N 489.675 4.224 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2[C@@H]1CCO[C@@H]1c1ccnn1C 963863207 QOTRLBJNZNKMHH-FUAMJQMHSA-N 455.555 4.184 0 1 JIAF COC(=O)c1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1 1857559419 CJLMASGFNZUFBK-UHFFFAOYSA-N 469.383 4.255 0 1 JIAF COc1cc([C@@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1N 1857766845 YCUAFYHLEYBWGL-OAHLLOKOSA-N 450.505 4.347 0 1 JIAF C=CC(C)=CC[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@H](OC(=O)CCC)C[C@@H]21)[C@@H](OC)O[C@H]3OC(C)=O 2356756462 HYYVVSPRNZXNBO-OYCCZOEQSA-N 476.610 4.452 0 1 JIAF C[C@@]12C(=O)N(CCCCCO)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 2127192 YWFYBHROXOHVSL-FQRUVTKNSA-N 465.981 4.015 0 1 JIAF biogenic CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1 13449406 SJPZXDLVLGJNJW-UHFFFAOYSA-N 452.643 4.427 0 1 JIAF COc1ccc(CN(Cc2ccccc2)C(=O)COC(C)=O)cc1COc1ccc(NC(C)=O)cc1 13831055 AXJWKUIPNBAXSH-UHFFFAOYSA-N 490.556 4.325 0 1 JIAF COc1cc(Cl)c(C)cc1NC(=O)[C@@H](OC(=O)CNC(=O)c1ccccc1)c1ccccc1 13831763 CNJWKNIDUKKFMI-QHCPKHFHSA-N 466.921 4.310 0 1 JIAF CN1CCN(C2=Nc3ccccc3[C@@H](CC(=O)NCc3ccccc3)N2c2ccccc2)CC1 27081061 MVQDDDPVGORFBZ-AREMUKBSSA-N 453.590 4.189 0 1 JIAF CCOC(=O)c1c(Cn2ccnc2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1 27560263 HGVSKXUTMQYJJX-UHFFFAOYSA-N 477.517 4.358 0 1 JIAF O=C1[C@H](c2cccc(S(=O)(=O)N3CCCC3)c2)CC=CCN1[C@@H](CN1CCCC1)c1ccccc1 28398273 NKYJLIWHMCZXIF-SVBPBHIXSA-N 493.673 4.180 0 1 JIAF CC(C)(C[C@@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O 28526910 KGFMFEQQZNKWLP-MHZLTWQESA-N 463.505 4.482 0 1 JIAF O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccoc4)n[nH]c2-3)C(=O)O1)c1ccoc1 28949314 OMLRETBGOIYJDJ-IBGZPJMESA-N 458.474 4.174 0 1 JIAF CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1 35242556 LGJRRERRFSZFTJ-UHFFFAOYSA-N 495.601 4.300 0 1 JIAF COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1OC 36426682 GYQVWNOSYMGCOY-FATZIPQQSA-N 461.967 4.340 0 1 JIAF CCCC[C@@H](CC)C(=O)OC[C@]1(CO)C/C(=C\c2ccc(F)c(Br)c2)C(=O)O1 40422062 GBNWUXWRPWEVDL-GKCCRTAISA-N 457.336 4.409 0 1 JIAF O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(CO)c23)c(F)c1 40973750 DYFJYOVDYFGZDE-UHFFFAOYSA-N 452.417 4.017 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCC(F)(c2ncc([C@H](O)CO)cc2F)CC1 43200366 QHDMAJLOOMYSQM-MRXNPFEDSA-N 479.833 4.411 0 1 JIAF CN(Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 45253510 ALMUAFMBTQXABU-AREMUKBSSA-N 497.546 4.314 0 1 JIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(OCCO)ccc1CC2 45339301 WOUUMNAKFPPZLC-UHFFFAOYSA-N 456.502 4.112 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2C[C@H]2CCCO2)cc1 82180693 JZMJOPMAGYRQTR-HXUWFJFHSA-N 475.524 4.253 0 1 JIAF COc1cc(C(=O)NC(=S)Nc2cccc(-n3cnc4ccccc43)c2)cc(OC)c1OC 84757666 YPQMOMOKVIUYEA-UHFFFAOYSA-N 462.531 4.178 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1Cl 95603445 IJAJYIACEINGRL-SMIHKQSGSA-N 472.969 4.017 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95680821 AXBYAEYBSLHARC-LZJCXSABSA-N 497.611 4.294 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cccc(Cl)c3)cc2)cc1 100092241 CWWVDWWJHALEOL-UBRQYEGLSA-N 454.979 4.144 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)CC(=O)[C@@H](CC)[C@H]2c2ccccc2)CC1 103218801 NTTCSHOOCKLAIB-ONBPZOJHSA-N 477.605 4.071 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)C2)n2c1COCC2)c1ccccc1 146071085 HVXVULMRBHORBS-LADGPHEKSA-N 491.563 4.332 0 1 JIAF O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@@H]54)[C@H]3C2=O)CC1 169691839 DBWUIZGNBARRLJ-FYYFPKMJSA-N 481.596 4.223 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3Cl)C2)cc1 169709368 GLIDGFOPJMOAIZ-HNAYVOBHSA-N 464.944 4.435 0 1 JIAF CCCCCCC[C@H]1O[C@@H]1[C@H](OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C 205638767 KMRWXBCFRLDGCG-YRPNKDGESA-N 468.635 4.340 0 1 JIAF COCCN1CCC(Nc2nc(-c3nc4ccccc4n3Cc3ccccc3)cn3c(C)nnc23)CC1 209372008 FSVRQKKTQOWUTB-UHFFFAOYSA-N 496.619 4.020 0 1 JIAF CCOc1ccccc1N1CCN(CCCCCn2cnc3sc(C)c(C)c3c2=O)CC1 299872100 ZZBUJMUPYXVJGM-UHFFFAOYSA-N 454.640 4.466 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)C(C)C)cc1 586932390 DQGBFJHLCGUTGG-GOSISDBHSA-N 486.491 4.033 0 1 JIAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(Cl)cc(F)c3[nH]2)cc1 586933571 RJFDLESNEFOSSK-UHFFFAOYSA-N 486.912 4.100 0 1 JIAF O=S(=O)(NCc1nc2ccc(SC(F)(F)F)cc2[nH]1)c1ccc(Br)s1 586943295 ZCJJLWVESKUFJU-UHFFFAOYSA-N 472.333 4.477 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Br)cnc3[nH]2)C[C@H]2CCCC[C@@H]21 586957517 CLKLJBXZMNINBB-BVGQSLNGSA-N 461.385 4.415 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4c(C)ccc5c4c(c3C[C@@H]2CN1C(=O)OC)-c1ccccc1C5=O 587097760 QBNHDVYGMNSAIT-MFEFFIJZSA-N 484.552 4.489 0 1 JIAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1CCc2ccccc21 587399660 MHTYSJPTKHQJRM-XMMPIXPASA-N 458.514 4.260 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550022 YXCHURXODKNULX-VGOFRKELSA-N 452.260 4.272 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)C3CN(C(=O)OC(C)(C)C)C3)c(=O)c3ccccc23)c(O)c1 587666475 BTEAVDISFBNPPN-UHFFFAOYSA-N 492.576 4.122 0 1 JIAF CCn1cc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587707011 RYEIFSWGKHRJBX-YPMLDQLKSA-N 462.285 4.412 0 1 JIAF COc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1S(=O)(=O)C(F)F 587713053 BYGOIQNRCKSPJY-APBUJDDRSA-N 478.330 4.391 0 1 JIAF COc1cc(CC(=O)O)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807853 OCBBRWOCJJTWBM-MQJDWESPSA-N 452.320 4.030 0 1 JIAF CCCC/C=C/c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 587965255 ITTPSFAWKNGRHN-JLHYYAGUSA-N 465.579 4.365 0 1 JIAF Cc1c(F)ccc2c1[C@]1(NCC2)C(C(=O)O)=CN([C@@H]2C[C@@H]2F)c2c1cc(F)c(F)c2Cl 962381771 ZYKCYXXOKQEVCT-GZWGPKMKSA-N 452.835 4.354 0 1 JIAF COc1ccc([C@]2(c3ncccc3C)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1OC 962642391 ZINKIXJCQUPKQK-OSPHWJPCSA-N 488.462 4.197 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@]2(N1)C(=O)Nc1ccc3ccccc3c12 962928297 XJHVFXUKAYGGSJ-HOFKKMOUSA-N 452.466 4.132 0 1 JIAF COCCOc1ccc([C@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1 963134003 AODRHLTVGIRVDY-MUUNZHRXSA-N 476.573 4.273 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cn3cc(Cl)ccc3n1)N(C(=O)c1ccccc1N)CC2 963137534 FKNGTAAIPIAFIV-DEOSSOPVSA-N 462.937 4.375 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2F)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963143186 KWPIGJNLAQFDEO-ZHRRBRCNSA-N 498.960 4.379 0 1 JIAF C[C@]1(C[C@H](c2ccco2)[C@@H]2C(=O)Oc3ccccc3C2=O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963235848 VXUXLIDKDZWBGP-NTHHNVAWSA-N 496.519 4.234 0 1 JIAF COc1cccc([C@]2(c3cccc(Cl)c3Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)n1 963524234 KJAOEXLDDSLWFR-HJPURHCSSA-N 459.329 4.302 0 1 JIAF CCOC(=O)c1c(O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O 1772580225 NQNUCTNKJZLHJY-UHFFFAOYSA-N 457.914 4.358 0 1 JIAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(C4CC4)nc3)c(O)cc2Br)C1=O 1857546805 JLUUOJRUAPOZPI-BNCCVWRVSA-N 462.325 4.067 0 1 JIAF CCn1c(=O)cc(N2CCOCC2)c2cc(-n3c(-c4ccc(C(F)(F)F)cc4)cn(C)c3=O)ccc21 1857554291 LJWBMSUTFPTETO-UHFFFAOYSA-N 498.505 4.033 0 1 JIAF COC(=O)c1ccc(C(=O)Nc2ccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)cc2)cc1 1857563417 IQXOASPUZBWTKR-UHFFFAOYSA-N 475.453 4.222 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(CCc3ccc(F)cc3)C(=O)[C@H]21 1857616989 ZERIGJALQBIPQT-DPLHUUCSSA-N 472.453 4.173 0 1 JIAF Cc1ccc2c(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c[nH]c2c1 1857759840 OWWMFASLJBNPBO-QHCPKHFHSA-N 464.013 4.262 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC[C@H](C)[C@@H]3CCC(C)=C3C2)[C@@H]1O 2356404352 LJXJZVKMLZTIPP-NAYPZPDHSA-N 450.616 4.289 0 1 JIAF Cc1ccc(N2C(=O)N3[C@H](c4cccc(C)c4)[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@]3(C)C2=O)cc1 12726471 UNNMPXZKWDMKOF-SFOWLQBLSA-N 493.563 4.387 0 3 JIAF COc1cc(C(=O)N[C@H]2CCCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC 199411646 YGGIZPJCJKWEFF-SFHVURJKSA-N 480.483 4.042 0 3 JIAF CC[C@@H](c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 3819769 YKYLFOAUDQVKCU-QFIPXVFZSA-N 492.023 4.448 0 1 JIAF COc1cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)cc(C(=N)N)c1 13474053 CVHZIWUEEAYBQL-UHFFFAOYSA-N 456.449 4.247 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1Cl)CN(Cc1cnc(N)nc1N)C2 13520516 MIFNJMYYYNKTQX-KRWDZBQOSA-N 460.365 4.113 0 1 JIAF CC(C)[C@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958869 ZZQJLJZXUKJYMV-AAEPNQCFSA-N 484.600 4.422 0 1 JIAF biogenic OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3Br)CC2)CC1 22442550 IVCFPNFJCFXBEV-UHFFFAOYSA-N 473.411 4.126 0 1 JIAF Cc1ccsc1[C@H](c1ccccn1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 26502127 BGTMHROUQRIMRY-QHCPKHFHSA-N 467.602 4.492 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27202084 PFTGDZPRFJNLAF-WMOIDQOMSA-N 468.562 4.236 0 1 JIAF COC(=O)c1cc(/C(=C/CCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC 28711674 KLUFOKYWHOVCLS-UWVJOHFNSA-N 477.517 4.299 0 1 JIAF CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 36066378 YKZUPFNXTUYVDX-FDMLQTRUSA-N 493.648 4.147 0 1 JIAF CCN(CC)CC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 38140984 YDJACBDTHCTAMI-DGGJZMOXSA-N 496.098 4.154 0 1 JIAF CN(C)C12C[C@@H](OC(=O)CCN3CCC(O)CC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 40918738 BSRAWBYCTCKUOT-FEVPWDCHSA-N 476.661 4.427 0 1 JIAF Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ncccc3C(F)(F)F)c2n(C)c1=O 49067404 WCLLQZBMMGSNLC-UHFFFAOYSA-N 467.451 4.006 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc(C)c2)CC1 82146707 JNAHGRVARDSQGL-UHFFFAOYSA-N 477.996 4.064 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 82157914 COQGXOPRUKTRJX-CRKZPIATSA-N 498.604 4.449 0 1 JIAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(CC(F)(F)F)C4)c4ccccc43)c(F)c2)cn1 95590738 VMMDWMGWVABCBG-QHCPKHFHSA-N 458.459 4.279 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@@H](C)CO2 95687083 MUZSUMAYYRPTFF-ISJBWFOZSA-N 481.637 4.084 0 1 JIAF CCN(Cc1ccccc1)c1ccc([C@H]2C3=C(O)CCCC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 100703268 YHUIZIRHUBAWLH-QHCPKHFHSA-N 470.573 4.325 0 1 JIAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2cc(F)cc(F)c2)c1 103271406 NNYUDHVYIMJYAQ-UHFFFAOYSA-N 474.467 4.417 0 1 JIAF CN1CCN(CCCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cccc3ccccc23)CC1 104250906 JSEHCGBNJZKSKM-XNMGPUDCSA-N 491.035 4.339 0 1 JIAF O=S(=O)(CCCF)NCc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114977327 JMMHNUMAYYDDFP-QFIPXVFZSA-N 451.007 4.428 0 1 JIAF CCCc1c(-c2nc(-c3ccc([C@H](O)CN4CC[C@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1 115600196 FTIRVEBTARAWRH-RBBKRZOGSA-N 488.544 4.451 0 1 JIAF Cc1c(S(=O)(=O)Nc2cc3c(c(N4CCN(C)CC4)c2)OCC3)sc2ccc(Cl)cc12 137287414 CSXCGXMJPAIVSL-UHFFFAOYSA-N 478.039 4.351 0 1 JIAF CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccccc2F)CC1 169311319 XIGANRPOOMJWDJ-UHFFFAOYSA-N 466.601 4.361 0 1 JIAF C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CCC(=O)N3)nn2-c2ccccc2)c1)C(F)(F)F 169707440 SKOZBYHRMOOAFN-KUHUBIRLSA-N 490.457 4.363 0 1 JIAF CNC(=O)N=[S@@](C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 206892301 SOSTXYOXUQYPHG-YTTGMZPUSA-N 461.494 4.111 0 1 JIAF CN1C(N)=N[C@](C)(c2sc3c(-c4cnc(-c5ccc(F)cc5)o4)cccc3c2F)CS1(=O)=O 208970164 UYXCWSFFJWWPIB-QFIPXVFZSA-N 488.541 4.307 0 1 JIAF O=C(C[C@@H]1CC=CCCC(=O)N[C@H](c2ccc(F)cc2)COC1=O)NCc1ccc(Cl)cc1 254135008 VTIGBNHBOYANTF-UGKGYDQZSA-N 472.944 4.242 0 1 JIAF CC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 255273461 VPFFDNDJDXYGTG-INFCEMPYSA-N 452.591 4.466 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC=CC(=O)OC2(C)C)C2=CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]21C 257565513 VIZDPIMTQWFZEF-RVZBUZEQSA-N 496.556 4.207 0 1 JIAF endogenous,in-man CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Br)cc1 299887089 YGZQGQPDRZTDQI-LCPLJVAKSA-N 462.340 4.466 0 1 JIAF COc1ccc([C@H](C)Oc2ccc(Cn3cnc4cc(-c5ccnn5C)cnc43)cc2OC)cn1 473159151 KFOUNCZZUSEIAE-KRWDZBQOSA-N 470.533 4.432 0 1 JIAF O=S(=O)(NCc1nc2cc(Br)cc(Cl)c2[nH]1)c1ccc(Br)s1 586943294 ZAXOFLRIFNHDCL-UHFFFAOYSA-N 485.610 4.281 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3nnn(Cc4cccc(F)c4)c3Cl)nc2c1 587160620 DXNJECQZLVEFRG-UHFFFAOYSA-N 464.682 4.211 0 1 JIAF O=S(=O)(O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587179593 YSRVACVPYOEZPZ-UHFFFAOYSA-N 468.194 4.100 0 1 JIAF COc1ccc([C@]2(c3c(N)nc4n3CCC4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588409 QJBKULFFWOQZAT-AMGIVPHBSA-N 469.497 4.031 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)N(C)C)c(Cl)c2)N1 587700544 ZCCFHKUBLSXHIX-YBTHPKLGSA-N 455.755 4.332 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1OC 587806967 KZDDESMILJOHGQ-YTEVENLXSA-N 482.346 4.257 0 1 JIAF c1ccc(CN=c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c(N3CCOCC3)n2)cc1 653825208 ARDDAVHJFTWADI-UHFFFAOYSA-N 478.560 4.029 0 1 JIAF CN1C(=O)C[C@H]2CN[C@](Cn3ncc(Cl)c(Cl)c3=O)(c3ccc(Cl)cc3)c3cccc1c32 963031248 TXMICGMYELCZND-ZAMGYDSWSA-N 489.790 4.201 0 1 JIAF CCOC(=O)c1nocc1[C@@]1(c2ccc3ccccc3c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963224156 IGWHBJIKWFGKBJ-SVEHJYQDSA-N 493.519 4.444 0 1 JIAF O=Cc1cn(-c2ccccc2)nc1-c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)o1 963236988 TYRXAYSMVBPBJW-ATIYNZHBSA-N 464.481 4.181 0 1 JIAF COC(=O)Nc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(Cl)c(Cl)c3)c3cnco3)ncc12 1772604548 DXROURYPLGKHPW-INIZCTEOSA-N 476.280 4.342 0 1 JIAF COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OC(=O)C(C)(C)Br)c(C)c3)[nH]c2c1 1857561964 NEJWWIWBSDLGOU-UHFFFAOYSA-N 475.339 4.303 0 1 JIAF Cn1nc(-c2ccc3c(c2)CCN3C(=O)CCc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 1857772763 NQPHZLLLMAFWMA-UHFFFAOYSA-N 466.467 4.153 0 1 JIAF COC1=C(C)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)CCC(C)C)N4C3)[C@@H]2[C@@H]1C 2356314620 ZJWCXXAMOLGSOZ-LBWTUDJWSA-N 455.595 4.432 0 1 JIAF CC(=Cc1coc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356383588 RINOSSPYIGLHTK-WTTHBWPPSA-N 461.599 4.408 0 1 JIAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Cl)cc21 61948316 MXMNTUPZGYKNSX-IBGZPJMESA-N 452.297 4.425 0 3 JIAF COc1cccc(CN2CC(=O)N3C[C@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2132009 IAVXFNXGVBXAJS-WVXBCFDCSA-N 495.579 4.417 0 1 JIAF biogenic C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 4202100 BYXFAQPXEPMZCJ-QNCAISFXSA-N 477.649 4.214 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4211788 XHBZMRPTYIDMJI-BGWNEDDSSA-N 450.922 4.290 0 1 JIAF CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(OC)c(Cl)c4)c(C)c23)CC1 9541217 PYUFBDRWJHDJFT-UHFFFAOYSA-N 460.003 4.446 0 1 JIAF COc1cc2ncnc(N3CCN(C(=S)NCC4(c5ccc(Cl)cc5)CC4)CC3)c2cc1OC 13491523 NVRCFKJQQSRZOW-UHFFFAOYSA-N 498.052 4.029 0 1 JIAF Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(C(=O)C(=O)N(C)C)c3c2)sc2ccc(Cl)cc12 13611783 OPBCKFXRSPVNPI-UHFFFAOYSA-N 475.979 4.416 0 1 JIAF Oc1ccc([C@H](O)[C@H](O)c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1 14829517 SQXOCQGZZNNSSQ-WOHWVRMTSA-N 488.492 4.247 0 1 JIAF biogenic CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2C2CCCC2)c1 20559190 XAOUHPHPRFKGBA-NRFANRHFSA-N 467.497 4.111 0 1 JIAF Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCN3CCOCC3)n2)s1 28394020 NEXQBDPDRJZVFN-UHFFFAOYSA-N 473.002 4.240 0 1 JIAF COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21 34948281 SMPGZXBLBJKMOQ-UHFFFAOYSA-N 498.532 4.235 0 1 JIAF COc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1O 40916246 KKMLIJHOUUKCSW-UHFFFAOYSA-N 454.534 4.239 0 1 JIAF in-vitro CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCCN(C2CC2)CC1 40933447 XNBYYJPLEOIBSP-UHFFFAOYSA-N 481.547 4.429 0 1 JIAF CC(=O)O[C@H]1[C@H](O)[C@@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)OC[C@H]1O 49872297 LIGCKFITVVCGPV-TZVBSBPFSA-N 474.594 4.160 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C(F)F)c2)C[C@H]1C 64527894 QGKXETIHOAJKQD-LUQKAGKMSA-N 480.546 4.441 0 1 JIAF CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3cccc(Cl)c3)c2C)cc1 72181692 LUVICFGBNADBEB-QFIPXVFZSA-N 458.002 4.472 0 1 JIAF Cc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1 95563897 KIUXNJQZXKKJTD-UHFFFAOYSA-N 466.410 4.177 0 1 JIAF CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 95578340 MMSCVGJDFKLQRH-QHCPKHFHSA-N 459.481 4.089 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 95700020 BWPDTACRMIDUAX-WZOHSFFVSA-N 488.588 4.133 0 1 JIAF O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCN1Cc1cc2[nH]cccc-2n1 101153001 XQONFWKWEMVRAJ-AWEZNQCLSA-N 493.035 4.037 0 1 JIAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccc(F)cc3)nc(N3CCCCC3)c3cccnc23)CC1 103071687 IQCQDGHEJJLPSN-OYRHEFFESA-N 476.600 4.371 0 1 JIAF COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccccc4Br)c(=O)c23)n1 103296272 RHUDAIWQHULVBD-UHFFFAOYSA-N 483.322 4.115 0 1 JIAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(c2ccccn2)CC1 144223346 SJVQVPPHDDFYCD-UHFFFAOYSA-N 476.544 4.121 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4[C@@H]3c3ccccc3OCCO)cc2)no1 169696782 AFIVPBIBCPBTTF-QFIPXVFZSA-N 473.533 4.187 0 1 JIAF C[C@@H]1C(=O)C[C@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccc(Cl)cc1 195351670 QVWAWEAFJPZVFK-CFRFINDLSA-N 474.432 4.461 0 1 JIAF C[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCCC2)C(N)=N1 207730988 OCFBINATZALSHA-FQEVSTJZSA-N 477.011 4.432 0 1 JIAF COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCCN31)OC(=O)C[C@H](O)c1ccc(O)c-2c1 238774910 AZYBQXPITOLDBL-PUEVPBCXSA-N 453.535 4.115 0 1 JIAF CC(=O)N1N=C(C2=C(c3ccccc3)[C@@H]3C=C(Br)C=C[C@H]3NC2=O)C[C@@H]1c1ccco1 299882435 PSUOXXJHBIEOEZ-QWFCFKBJSA-N 478.346 4.346 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C)cc(Br)c2[nH]1 586937134 PHNKUGMDAXTRQB-OAHLLOKOSA-N 454.415 4.407 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(/C=C/c3cc4c(cc3Br)OCO4)nc-2[nH]1 586998864 QQLOUBWQGFJFPA-VOTSOKGWSA-N 466.295 4.284 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(-c3cc(C(F)(F)F)ncc3Br)nc-2[nH]1 587115985 IHAJLNNPRSONCW-UHFFFAOYSA-N 465.233 4.466 0 1 JIAF CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(Br)cc21 587549786 YBERBDFEFWQUAB-CVDCTZTESA-N 466.287 4.378 0 1 JIAF COC(=O)c1cc(Br)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1C 587683885 XRSNRRGGKYXCBH-ANRSDYALSA-N 460.141 4.099 0 1 JIAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCCC1 587766598 ODHKPXISTMJWKK-PSLXWICFSA-N 477.374 4.222 0 1 JIAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587771917 UMQILTQYRYCENV-CYYCYGDNSA-N 485.394 4.280 0 1 JIAF CCOC(=O)c1ccc(N[C@@H]2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653817032 WVGQAEPMWWIUMH-OAQYLSRUSA-N 453.546 4.483 0 1 JIAF Cc1ncc([C@@H]2c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)[nH]1 962577234 VWQSXCVVKHDFFG-FTJBHMTQSA-N 480.524 4.463 0 1 JIAF CCn1nc(C(F)(F)F)cc1[C@@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962624891 GJTOSNWCRPDHHI-HKUYNNGSSA-N 481.471 4.460 0 1 JIAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](c2cccc(CN3CCCC3)c2)(C2CC2)N1 962647082 XPYFTMFDILDHDQ-UPVQGACJSA-N 460.496 4.434 0 1 JIAF CCn1cnc(Cl)c1[C@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963068358 IZLFQKCLWZFMFL-ABSDTBQOSA-N 488.972 4.125 0 1 JIAF COc1cc2c(cc1OC)[C@](C(=O)O)(C1CCCCC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963817206 LTEJBMWCHBDBQN-NDEPHWFRSA-N 490.556 4.313 0 1 JIAF CCc1cc(F)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1 1857542342 MLAUBNUNAKNFHB-IBGZPJMESA-N 453.562 4.341 0 1 JIAF C[C@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 1857761313 RURWTHGWDGYYRU-INIZCTEOSA-N 472.586 4.100 0 1 JIAF CC(=O)[C@](O)(C(C)C)[C@@H]1OC(=O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C(CC[C@]3(C)[C@H]12)[C@@]1(C)CCC(=O)C[C@H]1CC4 2356470040 LGLOKOSBXYOJBP-NNWRULRESA-N 482.617 4.094 0 1 JIAF O=C(OC[C@H](O)[C@@H](O)[C@@H](O)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1 17355054 RCGWQIOZNPGMCK-RBZQAINGSA-N 484.639 4.119 0 3 JIAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95604051 CBTYYZLNLJQUTQ-ZSQFBXSQSA-N 491.563 4.229 0 3 JIAF C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CCO[C@@]1(Cn1cncn1)c1ccc(F)cc1F 3809072 QSVFWYIWGYYGQN-SPLOXXLWSA-N 466.410 4.032 0 1 JIAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1 8020296 OABRKEQNGZWBBC-ASDGIDEWSA-N 486.568 4.191 0 1 JIAF CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 14514514 JOOSAYNHLJGJCN-FTJBHMTQSA-N 472.585 4.416 0 1 JIAF biogenic N#Cc1ccccc1S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2 25225161 DXFUKOIFTFKQFW-XLIONFOSSA-N 487.606 4.410 0 1 JIAF biogenic Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1 28235183 PQFWDEHWRAAFCF-UHFFFAOYSA-N 493.564 4.016 0 1 JIAF CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1 29045819 DARUPYPUJIPCQB-NYSBEXSLSA-N 469.445 4.178 0 1 JIAF O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3cccc(Cl)c3)CC2)CC1 29125834 TYZOXLGHOOIBSQ-UHFFFAOYSA-N 469.434 4.130 0 1 JIAF Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)nc2)c(C)c1 34946675 LPHVQLUOXSQBIZ-SFHVURJKSA-N 467.570 4.264 0 1 JIAF COc1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1 36285617 QAXOXNKZMXDIKU-QFIPXVFZSA-N 479.543 4.488 0 1 JIAF Cc1nnsc1C(=O)N/C(C(=O)N1CCCCC1)=C(\Br)c1ccccc1Cl 49053862 HWEFXVWMPQCDIB-PFONDFGASA-N 469.792 4.006 0 1 JIAF O=C(CCN1CCC(n2ccnc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66078728 RWRBXHDREWRSCN-FQEVSTJZSA-N 461.397 4.457 0 1 JIAF CCC[C@H](Oc1cnn(-c2ccc(C(F)(F)F)cn2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 82158057 JSHHXJUTOPWIEV-IBGZPJMESA-N 476.455 4.411 0 1 JIAF CC(=O)NCCn1c(-c2ccoc2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189689 DUEZPFCUSSSUHF-UHFFFAOYSA-N 459.337 4.184 0 1 JIAF O=C(NCCc1ccc(F)cc1)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197792 ZAHUCYDOSKCQHZ-BJKOFHAPSA-N 464.537 4.010 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@@H](C)NC[C@@H]1C 95693484 VOCYCOKXIBOWBC-DMPWYTOCSA-N 474.989 4.078 0 1 JIAF N[C@@](CO)(CCc1ccc(Oc2ccc(Cc3ccc(Cl)cc3)cc2)cc1)COP(=O)(O)O 103301450 LUGXTNVFSDBPSU-XMMPIXPASA-N 491.908 4.455 0 1 JIAF O=C(c1csc(-c2cccnc2)n1)N1CCN2C(=O)c3ccncc3[C@@]12c1ccc(Cl)cc1 115095266 JBRXCDYHCIGHOB-XMMPIXPASA-N 473.945 4.066 0 1 JIAF Cc1cc(OC[C@H](O)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)c(C)c(C)c1N 138159734 BNGQNTZNOYCZSU-HHHXNRCGSA-N 477.624 4.486 0 1 JIAF c1nc(N2CCC(COCCN3CCCC3)CC2)c2c(-c3ccc4c(c3)OCO4)csc2n1 147576107 XFNFKCVVCLFILN-UHFFFAOYSA-N 466.607 4.416 0 1 JIAF CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4cc(C(N)=O)ccn4)n3)cc2)CC1 147791161 RXFTVWDHZQFJHA-UHFFFAOYSA-N 484.526 4.327 0 1 JIAF NC(=O)n1cc(NC(=O)N2CCCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148332789 RAVOHDSSRPXDSU-IBGZPJMESA-N 489.454 4.492 0 1 JIAF O=C1O[C@@H](CN2CCN(c3ccc(F)cc3)CC2)CN1CCNc1ccnc2cc(Cl)ccc12 200454013 UXZVVGVWYUFNQW-NRFANRHFSA-N 483.975 4.082 0 1 JIAF COc1cc(OC)cc(N(CCn2nccc2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204172585 PODHQRDKTIXYRI-UHFFFAOYSA-N 469.549 4.391 0 1 JIAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)c(Cl)c2)cn1 217356750 QGEKZNPRAWNBRC-CZIZLABSSA-N 493.326 4.259 0 1 JIAF C[C@@H]1O[C@@H](OCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219954154 FVKMIXWYNVQFGG-DZBFJFRRSA-N 461.555 4.411 0 1 JIAF in-vitro COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CCC2)CC[C@@]341 253691891 UBWFIYNSACRSOO-UHSDMLCYSA-N 489.656 4.117 0 1 JIAF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 255266178 SPDZANQDOPSYIR-FOMMYZGRSA-N 490.725 4.484 0 1 JIAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)[C@@H]2CCCN2c2ccc(C)cc2)cc1Cl 473155123 PBOBULCZNUVQFB-IBGZPJMESA-N 462.381 4.070 0 1 JIAF Nc1nccc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587009971 DLTVQCCNSAGJLK-IBROPGEBSA-N 476.962 4.170 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Cl)cnc4[nH]2)cn3C2CC2)C1 587172003 CEIVWMUXQPYVSG-CQSZACIVSA-N 466.948 4.385 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2c(O)c(Br)ccc2[nH]1 587181642 YEXMEMOKSQMHSX-ZETCQYMHSA-N 461.101 4.470 0 1 JIAF CN(CCc1nc2nc(Br)c[nH]c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21 587193778 PRBXIZBWGHZWKP-UHFFFAOYSA-N 478.350 4.490 0 1 JIAF CN1CCN(c2ccc3nc(-c4ccccc4NCCNc4ccccc4C(=O)O)[nH]c3c2)CC1 587231434 RESJGVOTRILTQL-UHFFFAOYSA-N 470.577 4.204 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342152 ZIFOGMZDAZDEGW-RQBNJVACSA-N 471.481 4.113 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538516 AYDAHVXKHPLPAD-GCJKJVERSA-N 452.260 4.272 0 1 JIAF COc1ccc(CN2C(=O)C[C@@]3(C=C2C)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1OC 587583513 SQRXYBHCLYJOJD-LEAFIULHSA-N 487.508 4.446 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587585980 AKNWKTUGGDTKIO-ATIYNZHBSA-N 477.561 4.112 0 1 JIAF CCOc1ccc(-c2nn(-c3cc(Cl)nc(COC)n3)c(=O)c3ccccc23)cc1OCC 587669943 WTHRKPKRXVKPOO-UHFFFAOYSA-N 466.925 4.440 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(-c3cccc(F)c3)nn3cc[nH]c(=O)c23)N1 587732953 OZNSXROKKMIXJO-YBTHPKLGSA-N 471.305 4.354 0 1 JIAF COc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCC(=O)O 587794126 OIHGTQGGGGNBHA-GTJPDFRWSA-N 452.320 4.248 0 1 JIAF COc1ccc(/C=C/Cc2nc3c(I)cnc(Cl)c3[nH]2)c(OC)c1 587929284 LZIVIUNGLZTQEA-ONEGZZNKSA-N 455.683 4.489 0 1 JIAF O=C(O)c1cc(-n2c(O)cc(-c3ccccc3Br)c2O)c(Br)cn1 587938926 FZLWUIIDMRPDNC-UHFFFAOYSA-N 454.074 4.174 0 1 JIAF COc1ccc2c(c1OC)[C@@](CC1OCCO1)(c1ccc(Br)cc1)N(C)[C@@H](C)C2 962572021 PNCRNVDAHZEIHC-NPMXOYFQSA-N 462.384 4.349 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(CCC[C@@H](c3ccnn3C)C1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627358 OZVOOIBIVGYVTI-BORKOYIJSA-N 467.566 4.422 0 1 JIAF CCOC(=O)C1(NC(=O)OC(C)(C)C)CC2(C1)c1ccsc1CCN2Cc1cccnc1 962997973 NKZSIYVNENUCQF-UHFFFAOYSA-N 457.596 4.017 0 1 JIAF COc1cccc([C@@]2(c3ccc(C4OCCO4)s3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963032664 SKHGLDAKJZPWQL-YHAMSUFESA-N 462.571 4.147 0 1 JIAF Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)cc1F 1772598817 GCAZWKPVYYULFJ-QGZVFWFLSA-N 476.430 4.313 0 1 JIAF CN(C)Cc1cccc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)c1 1772645681 BQWRJLNZVBVQRC-UHFFFAOYSA-N 469.524 4.250 0 1 JIAF Cc1cc(C)c(S(=O)(=O)Nc2ccc([C@]3(O)CSC(=S)N3Cc3cccnc3)cc2)c(C)c1 1857632884 VQIZOVABTHXKGQ-XMMPIXPASA-N 499.683 4.487 0 1 JIAF COc1cc([C@@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(OC)c1N 1857651684 GEKLHHGNJXUYBO-OAHLLOKOSA-N 480.531 4.356 0 1 JIAF CN(C)CCCCNC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@@H]3C=CC=C[C@H]3C2=O)cc1 1857654426 BVZWOXQMORIAIO-JWQCQUIFSA-N 489.595 4.394 0 1 JIAF CCCCCC=CC=CC(=O)OCC1=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@@H]2C1(C)C 2356611956 PDJLXCBLDTYKBP-OTPIRFAISA-N 498.660 4.059 0 1 JIAF COCCNC1=N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1 15937395 VWURODAJFFFZOZ-NRFANRHFSA-N 472.383 4.045 0 3 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(C(C)C)cc1 769592 JWIBZNDVVFULHB-RTDBDVKCSA-N 451.611 4.491 0 1 JIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc(C)o2)[C@H]1c1cn(C)c2ccccc12 9561075 AXICFNJHGUUMFT-IZZNHLLZSA-N 471.557 4.323 0 1 JIAF CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC2)cc1 13444729 TVAKGPNWRYKDTE-OAQYLSRUSA-N 489.657 4.276 0 1 JIAF COC(=O)c1c(OCCCC(C)(C)C(=O)OC)cccc1OCCCC(C)(C)C(=O)OC 25979092 RKUPPLJCDXWZBI-UHFFFAOYSA-N 452.544 4.190 0 1 JIAF CCCCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)CC)C(Cl)(Cl)Cl)cc1 29052172 ZPFFIZNWSMITIX-OAHLLOKOSA-N 454.807 4.152 0 1 JIAF C=CC(=O)Nc1cc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCO 42891176 CUCCQODDQJYDHL-UHFFFAOYSA-N 473.932 4.306 0 1 JIAF CC1(C)C(=O)N(C2[C@H]3CC4C[C@@H]2CC(C(=N)N)(C4)C3)C[C@@H]1COc1ccc(C(F)(F)F)cn1 58669423 DIFGDVMRNDYUGR-WBZSGIPQSA-N 464.532 4.095 0 1 JIAF CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CCCCC(=O)NO)CC3)s2)o1 59149926 CYGCLOJRRUQAJK-UHFFFAOYSA-N 495.671 4.047 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(N[C@@H](c3cnccn3)c3ccc(F)cc3F)CC2)cc1 72101775 JFDVCHWQWBJLOD-RUZDIDTESA-N 486.588 4.411 0 1 JIAF O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72105414 XRMMCTRJDOBPAE-JLSDUUJJSA-N 459.333 4.030 0 1 JIAF O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(Oc3ccccc3)c2)o1 84709903 QEYIOJTYFSJKGH-UHFFFAOYSA-N 458.478 4.089 0 1 JIAF CC(=O)NCC(=O)N1CCC2(CC1)CCN(CCc1ccc(C(C)C)cc1)c1ccccc1O2 95594196 RUUAESCDCSIRAZ-UHFFFAOYSA-N 463.622 4.139 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 95700017 BWPDTACRMIDUAX-ZYLNGJIFSA-N 488.588 4.133 0 1 JIAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@H]2C1 95873170 WYDYTCUPJRILFB-VDKIKQQVSA-N 472.676 4.319 0 1 JIAF C[C@H](Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116735242 AVJHOQVVSKUYKV-AWEZNQCLSA-N 473.932 4.297 0 1 JIAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c3ccc(Cl)c4F)cccc21 144254745 FVYLBWIKUIGTIG-OAHLLOKOSA-N 468.863 4.462 0 1 JIAF CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(SC)cc3)cc21 169309844 VGVYFGJFFXULOT-HKBQPEDESA-N 450.585 4.485 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OC(F)F 169695691 RVXCJHVXGTUSRS-PMACEKPBSA-N 454.429 4.441 0 1 JIAF c1cc2c3cnc(Nc4ccc(N5CCC6(CCCN6)CC5)nn4)nc3n(C3CCCC3)c2cn1 169706727 QUROXPAMRXBCFB-UHFFFAOYSA-N 469.597 4.351 0 1 JIAF O=C(Nc1ccccc1)Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12 299833251 NWQNJVWWWACIPI-UHFFFAOYSA-N 467.489 4.001 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 299878947 JZERVTQTYPBGJR-CMKODMSKSA-N 464.324 4.009 0 1 JIAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C[C@H]1C 299885659 VUOJHSHIVWBYAP-VKFHIQHVSA-N 451.435 4.204 0 1 JIAF CC1=C(c2ccc3nc([C@H](C)S/C=C4\NC(=O)c5c(sc(C)c5C)N4)[nH]c3c2)NNC(=O)C1 587032527 UGJVFQIJMIXPJU-YRUBURHZSA-N 480.619 4.445 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccnc(Cl)c4[nH]2)cn3C2CC2)C1 587172361 GPFADPRXBUZCNA-CYBMUJFWSA-N 466.948 4.385 0 1 JIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587224422 ILQCKWKQZHYYSD-OAHLLOKOSA-N 484.965 4.101 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(F)cnc(Br)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239420 KNDXELZHLNXFEU-JTBRIISXSA-N 469.355 4.415 0 1 JIAF CCOC(=O)C1CCN([C@@H](C)[C@@]2(c3cccs3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587450770 KRGLTIQYPULJKN-GTQUEGJOSA-N 455.576 4.063 0 1 JIAF CCOC(=O)c1c(N)sc2c1CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619612 UAQUTPZOJSPCAO-MHECFPHRSA-N 451.500 4.406 0 1 JIAF O=C(c1ccn(COc2ccc(F)cc2)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655412 GKBPMLBLCGUUMZ-UHFFFAOYSA-N 476.414 4.402 0 1 JIAF CCOc1ccc(-c2nn(C(=O)Cc3ccc(O)c(N)c3)c(=O)c3ccccc23)cc1OCC 587670627 GGAYVUQIRWPELC-UHFFFAOYSA-N 459.502 4.032 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587681577 QGWHVKYIWASXRJ-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF COc1cccc([C@]2(c3ccc(C4OCCO4)s3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963032659 SKHGLDAKJZPWQL-DXPJPUQTSA-N 462.571 4.147 0 1 JIAF O[C@@H](CNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1)c1ccncc1 1857538830 UPQOMQTWBXNCOY-NRFANRHFSA-N 476.581 4.414 0 1 JIAF COc1cc(Oc2ncnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1cnn(C(C)C)c1 1857640039 INYIBEJMXPAZLV-UHFFFAOYSA-N 477.521 4.407 0 1 JIAF CN(CC(=O)NCc1cnc2scc(-c3ccc(Br)cc3)n12)C(=O)Cc1ccccc1 1857643150 XSMPMIVUENKLMP-UHFFFAOYSA-N 497.418 4.143 0 1 JIAF COc1cc(Cc2cccc(O)c2)c2c(c1)[C@H](O)[C@H]([C@@H]1COc3ccc4c(c3[C@H]1O)CCCO4)CO2 2356370378 PFTQIYYJGQWSMC-GOUQPXDXSA-N 490.552 4.101 0 1 JIAF CC=C(C)C(=O)O[C@H](C=C(C)C)C[C@H](C)[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)=C[C@H]1OC(C)=O 2356506268 HIOQBMNUCHNSHW-XFEXIDMCSA-N 478.582 4.228 0 1 JIAF CC(=O)OC[C@H](C)c1cc2c(c(OC(C)=O)c1OC(C)=O)C[C@]1(O)CCCC(C)(C)[C@@H]1CC2 2356606268 JATPQGUSPSEPTC-CGLDCDAWSA-N 460.567 4.250 0 1 JIAF CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)CCC(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O 2356695281 ATWQWAIJXVJUND-IBJVTQKASA-N 488.709 4.264 0 1 JIAF O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCC[C@@H](CCCO)C1 12074457 KFXNVKGDCISRGP-DEOSSOPVSA-N 450.623 4.397 0 3 JIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccc(F)cc1 95567578 FWDBFLRONCJERJ-NRFANRHFSA-N 483.584 4.393 0 3 JIAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)c1 770299 AJXZWFANOOHUAE-AZGAKELHSA-N 458.562 4.142 0 1 JIAF CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C(C)C)[C@H](C(=O)N[C@@H]4CCCC[C@H]4C)[C@]34C=C[C@H]2O4)cc1 4127940 RCIHRZMMGGWMDF-FSXUSFOOSA-N 493.648 4.002 0 1 JIAF N[C@H](CC1CCCCC1)[P@](=O)(O)C/C(=C\c1cccc(I)c1)C(=O)O 27179341 UTOXOZGVFPIENW-FVLHSZHDSA-N 477.279 4.285 0 1 JIAF C[C@H]1CN(CCC(=O)N(CC2CC2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 29126478 UQARLGBGMHPDGU-YRKLHJTHSA-N 478.633 4.316 0 1 JIAF COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@]12c1ccc(OC)cc1 36384611 VDWGQTJVRLIABS-JCUKEYOKSA-N 474.509 4.386 0 1 JIAF O=c1[nH]c2c(O)ccc(CCNCCC(F)(F)CCCOCCc3ccccc3)c2s1 40475144 XHMDRNLZEOIPAR-UHFFFAOYSA-N 450.551 4.492 0 1 JIAF O=C1C[C@@H](c2ccccc2C(F)(F)F)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 40937400 XNLAWYQJBFUDDR-SFHVURJKSA-N 485.428 4.346 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1 45254546 HQVGADXQHMROOB-DEOSSOPVSA-N 476.694 4.179 0 1 JIAF Cc1nc2ncc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73311310 SIBRSQVGPNPCJT-INIZCTEOSA-N 450.568 4.017 0 1 JIAF COc1cc2nc(NCCCNC(=O)c3ccoc3)nc(NCc3ccccc3)c2cc1OC 82118657 IOXXUDNFVXWFFP-UHFFFAOYSA-N 461.522 4.084 0 1 JIAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144120 BURFJDMJIABFHD-IYBDPMFKSA-N 454.571 4.109 0 1 JIAF CC(=O)N1CCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)CC1 84742128 UGMKHRHESRFFBK-UHFFFAOYSA-N 463.603 4.127 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95679551 JEKSAMHSLKWTTI-MHPIHPPYSA-N 471.642 4.031 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C 95690553 QPDYUGYUVJBCGY-HHJKRLRDSA-N 485.600 4.294 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95877628 FVWDQOXCZZLCCL-HFRGRHLUSA-N 452.551 4.339 0 1 JIAF COc1c(-c2ccc(O)c3c2C[C@@H]([C@@](C)(O)CCC=C(C)C)O3)oc2cc(O)cc(O)c2c1=O 96085909 ZFZCFFNYBORJLD-FNZWTVRRSA-N 468.502 4.386 0 1 JIAF in-vitro C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC)[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)[C@@H]1CO 100139201 MLMTXNTWPPABJX-DZXDXVOZSA-N 469.585 4.171 0 1 JIAF Cc1nc([C@](C)(COCc2ccccc2)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1 146379224 LAWLJFMHFHPUPG-QHCPKHFHSA-N 490.482 4.454 0 1 JIAF Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@H]5CCN[C@H](Cc6ccccc6)C5)cc34)ccc2n1 147818333 YRWAOOCVCXILPP-XZOQPEGZSA-N 464.573 4.210 0 1 JIAF COc1ccc(-c2cc3ccc(OC)cc3c(=O)n2-c2ccc(OCCN3CCOCC3)cc2)cc1 169348156 IWIHPPCQQXIDMA-UHFFFAOYSA-N 486.568 4.386 0 1 JIAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)C(C)(C)C 195243371 XYEGMSMFCSXDNQ-MHZLTWQESA-N 476.649 4.185 0 1 JIAF CCN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1ccn[nH]1 224345634 PSARALZPMDZCCS-UHFFFAOYSA-N 451.474 4.155 0 1 JIAF CC(C)(C)OC(=O)N(Cc1ccco1)C(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1 299825362 ITPILTDGZMPEBO-UHFFFAOYSA-N 496.541 4.202 0 1 JIAF CCOC(=O)[C@H]1[C@H](C(=O)c2ccc3ccccc3c2)[C@@]12C(=O)Nc1ccc(Br)cc12 473151835 RKQKMUULZBVFLP-YOSAUDMPSA-N 464.315 4.484 0 1 JIAF CS(=O)(=O)Nc1ccccc1Cc1nc2c(Br)ccc(Br)c2[nH]1 586950193 RJXDWOWSTHUQLG-UHFFFAOYSA-N 459.163 4.050 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(OC(C)C)cc3[nH]2)cc1 586952062 BBMAMTMPJSEIGN-NRFANRHFSA-N 488.610 4.203 0 1 JIAF O=C(NCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)c1cc2c(s1)CCC2 587034733 KIVYBXMTHOUTHU-UHFFFAOYSA-N 487.006 4.497 0 1 JIAF O=C(NC1(c2nc3ccnc(O)c3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587236882 AAECGMPOBWVZRB-UHFFFAOYSA-N 456.502 4.208 0 1 JIAF Nc1nc(O)c2nc(Cc3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)[nH]c2n1 587244572 POUDSKDRUOKWDF-UHFFFAOYSA-N 478.512 4.593 0 1 JIAF O=C1c2cccc(O)c2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)cc(CO)cc21 587349814 FZLLVIVKEVHBTC-GIGWZHCTSA-N 498.462 4.282 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(O)ccc1I 587572589 WGQAZDIHUKSEBI-XLIONFOSSA-N 460.223 4.405 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)COC1(C)C 587585574 DRIZCKCELWJXRM-CWFSZBLJSA-N 455.507 4.485 0 1 JIAF O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603754 PELSKOWXRAAOCU-ABYGYWHVSA-N 478.456 4.469 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Nc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c(O)c1 587664189 CEHGEOAFTMVZKF-UHFFFAOYSA-N 472.501 4.424 0 1 JIAF COCCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587687457 UOFFCHSZJHXWIT-PRWKNARSSA-N 498.190 4.122 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587702245 OSFGOXNSYPMWRV-BIBXISHDSA-N 454.723 4.152 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)c3cccnc3Cl)CC2)N1 587707293 VGLJCZFTFIKGHV-LBPRGKRZSA-N 452.755 4.302 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)OC(C)(C)C)(Cc2ccncc2)N1 587756101 PXZUYVLTDHLPOF-FPTDNZKUSA-N 464.379 4.480 0 1 JIAF CCOC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758071 WWARABWCFPTBNM-WNSKOXEYSA-N 493.373 4.197 0 1 JIAF COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587772374 HKGFVIYCLTYKLW-WNSKOXEYSA-N 463.391 4.227 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CO[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)N1 587773759 KVEBJNVMQJHEJK-HBUDHLSFSA-N 455.368 4.118 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@H]2N[C@H](C)Cc4ccc(F)c(Br)c42)OCO3)n1 587791871 HNVKMOJVYYOXTP-LADRHHBVSA-N 476.302 4.211 0 1 JIAF CCOC(=O)C1(C(=O)OCC)CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12 587800264 WKSKFWYCVIZGAR-CYBMUJFWSA-N 456.352 4.004 0 1 JIAF COc1ccc2c(c1OC)[C@](CC1OCCO1)(c1ccc(Br)cc1)N(C)[C@@H](C)C2 962572024 PNCRNVDAHZEIHC-WNSKOXEYSA-N 462.384 4.349 0 1 JIAF O=C(O)c1cc[nH]c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963030813 VGADJXGENXNBCQ-GHTZIAJQSA-N 463.877 4.089 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2cccn3cc(Br)nc23)N1 963179448 KVPUXDVLBNEKDH-DZGCQCFKSA-N 474.664 4.457 0 1 JIAF Cc1ccc([C@]2(CC3C(=O)CC(C)(C)CC3=O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227184 MUBBVQUXIAIAOC-OUTSHDOLSA-N 470.569 4.350 0 1 JIAF Cc1cc2c(cc1O)[C@H](c1c(Sc3ccc(Cl)cc3)nc3ccccn3c1=O)N[C@H](C(=O)O)C2 963474122 URQHJKHDHZFRTC-PGRDOPGGSA-N 493.972 4.201 0 1 JIAF Cc1cc2c(cc1O)[C@@](c1cccc(Cl)c1)(c1ccc(C3OCCO3)s1)N[C@H](C(=O)O)C2 963522022 DOTZYSZUYURMKQ-UUOWRZLLSA-N 471.962 4.352 0 1 JIAF COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CCCN3CCN(C)CC3)s2)c1 1857551607 DMRMHEZQZBDALQ-UHFFFAOYSA-N 480.634 4.260 0 1 JIAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@H]1C[C@H](N)C1 1911578113 RWJHYKMAOUYNOE-SHTZXODSSA-N 455.967 4.443 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@H](C)CN(C)C 4055027 SXJMXTSMJLEUSD-DYHNYNMBSA-N 494.817 4.269 0 1 JIAF COC(=O)[C@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@@]3(CO)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 13359503 HWVZMVZNLKRRLT-YXZDTTQCSA-N 488.621 4.290 0 1 JIAF biogenic O=C(c1ccc(Br)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 13493091 YZZBCBSZVRMZDN-OAQYLSRUSA-N 479.286 4.358 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27202078 PFTGDZPRFJNLAF-AFJUYQOFSA-N 468.562 4.236 0 1 JIAF COc1ccc(C(=O)CCc2ccccc2)c(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)c1 28634865 CGMZYAPKHOQKNY-RUZDIDTESA-N 488.628 4.381 0 1 JIAF CNCCn1c(=O)n(C2CCN(CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21 28874893 LLYKNZRBKQHMCX-MHZLTWQESA-N 494.680 4.470 0 1 JIAF COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)c1 40424310 HQBVBZCJMBAXAQ-UHFFFAOYSA-N 484.917 4.491 0 1 JIAF COc1cccc(-c2nc3c(N4CCN(c5ccncc5)CC4)cccc3n2C[C@H]2CCCCCN2)n1 45202243 IPHDAEWYJSCZNK-JOCHJYFZSA-N 497.647 4.361 0 1 JIAF COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N3CCC[C@@H]4CCCC[C@@H]43)n2)cc1 82066749 KMDYYLCIYZBBOA-UGKGYDQZSA-N 480.613 4.256 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccccc1F 82151954 SCTDVORQSFVKIV-UHFFFAOYSA-N 466.557 4.410 0 1 JIAF CC[C@H]1Cn2c(c(NCc3cccc(OC)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207332 IMDNQPUFFCCHEN-NRFANRHFSA-N 456.546 4.036 0 1 JIAF CC[C@H]1Cn2c(c(NCc3ccccc3F)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207593 PCPQXKLIELXBSO-HNNXBMFYSA-N 463.340 4.320 0 1 JIAF COc1cc2c(Nc3ccccc3N3CCOCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C 84633518 AAVAYKQPRIQKRX-UHFFFAOYSA-N 473.533 4.194 0 1 JIAF O=C(c1cccc2ccccc12)N1Cc2ccccc2C[C@H]1CNS(=O)(=O)c1ccccc1 84669478 LNEPZEGQSSGHKT-QHCPKHFHSA-N 456.567 4.385 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H](C)N(C)C[C@H]1C 95689967 DRBBUCMGGUNGRG-SEPYTNNBSA-N 489.016 4.420 0 1 JIAF CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(F)c3)CC2)CC1 101093301 IMBDRGLQGCAYLF-SZPZYZBQSA-N 475.630 4.025 0 1 JIAF C[C@@H](Nc1c(F)ccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737836 ZIOAECFKGUUWGJ-CYBMUJFWSA-N 491.922 4.436 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3ccc(Br)cc3)C2)n1C 140339690 TXPWWEBUZHUGQI-KKSFZXQISA-N 474.428 4.297 0 1 JIAF CC(C)Oc1nc(C(C)(C)C)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 145686948 FSHXAIPPZWUKDJ-OAHLLOKOSA-N 465.591 4.097 0 1 JIAF Cc1cc(CN2CC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@@H]1CCN(C)C1 169290358 XZXBMHKXPUBQEP-WOJBJXKFSA-N 462.421 4.389 0 1 JIAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ncc(Cl)cc3C)cc1[C@]21N=C(C)C(N)=N1 169708576 LUDSHWAKEHVLGG-GJWKQQKWSA-N 465.985 4.412 0 1 JIAF c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccccc34)CC2)cc1 205771247 GPCDNPLKMVDGFC-UHFFFAOYSA-N 479.632 4.428 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299874488 BLUWVZBENGBKET-UMXIMWEHSA-N 463.578 4.085 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)c(OC)c1 299881356 NWJUBPOJNXWPSX-XNMGPUDCSA-N 473.573 4.438 0 1 JIAF COC(=O)c1ccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2c1OC 587113945 OUAHGBCKIJGSCO-UHFFFAOYSA-N 453.442 4.249 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(O)cc(NC(=O)OC(C)(C)C)c3)[nH]c2c1 587242003 NGVCTXDVAHTGSK-UHFFFAOYSA-N 460.556 4.313 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349516 PVVACJNZCCFTLP-SHQBLQIYSA-N 478.472 4.438 0 1 JIAF COc1cccc(NC(=O)C(C)(C)C)c1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964917 JYVVZCNRTSFPLS-KUHUBIRLSA-N 452.885 4.300 0 1 JIAF COC(=O)c1ccc(=O)n(C[C@]2(c3ccc(Cl)cc3)c3ccc(F)cc3C[C@@H]3CCCN32)c1 963101185 JNZBRPZXIQTQNX-NVQXNPDNSA-N 466.940 4.392 0 1 JIAF COc1ccc2c(c1)[C@H](c1cn(COC(=O)C(C)(C)C)nn1)N(Cc1ccc(F)cc1)CC2 963300978 JSANBPIEJCCANY-HSZRJFAPSA-N 452.530 4.120 0 1 JIAF CC[C@H](C(=O)c1ccc(OC)cc1)[C@@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963552228 PBDQYBRYSUGZNH-OBZNHSRCSA-N 489.568 4.469 0 1 JIAF COc1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOC[C@@H]4C)c4nccn4n3)cc2)cc1 1772594275 RXSGPQOOGWNRGY-KRWDZBQOSA-N 458.522 4.274 0 1 JIAF C=CC(=O)N1CCC([C@@]2(C)CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 1772652975 MSJPQXWTZOLGTI-MUUNZHRXSA-N 485.588 4.397 0 1 JIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@@H](C)N[C@H]2C 1857614495 BGRFOYDBKLQJDW-OLZOCXBDSA-N 462.616 4.324 0 1 JIAF CCOc1ccc(CN(C)Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857616684 KPXGFGQGRVQEQZ-MHZLTWQESA-N 475.633 4.226 0 1 JIAF COc1ccccc1OCCNc1cnn(Cc2ccc(OC)c(OCC3CC3)c2)c(=O)c1Cl 1857630063 IPTVDBJWCSEILM-UHFFFAOYSA-N 485.968 4.242 0 1 JIAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 769361 ZIDSPJCBMBFNFR-SLQPCKNISA-N 457.574 4.399 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076253 SGQRCNCJCOTFNN-ZWEKWIFMSA-N 473.573 4.093 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@@H](C)CN(C)C 4151881 MFNMIXKMMGRLKZ-PRPYNDMISA-N 492.389 4.145 0 1 JIAF COc1cccc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)c1 13833935 NOZNYDCUAHKTNY-QZTJIDSGSA-N 496.457 4.360 0 1 JIAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(-c5ccccc5)csc4c3=O)C[C@@H]21 13863015 VMZJRPSZTYTUEY-GHTZIAJQSA-N 473.598 4.089 0 1 JIAF COc1c([C@@]2(O)COc3c(CC=C(C)C)c(O)cc(O)c3C2=O)ccc2c1C=CC(C)(C)O2 14653936 MDFLVDTWELDDFC-SANMLTNESA-N 452.503 4.262 0 1 JIAF biogenic COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1Cl 28474277 JIQRGFZMYYMAHF-QFIPXVFZSA-N 497.929 4.366 0 1 JIAF Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1 28887291 JDCBVBSQNVZJSS-UHFFFAOYSA-N 467.516 4.486 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)c1ccccc1 34358767 AYCYQOOCOBSLGP-MUEKUWCCSA-N 488.492 4.129 0 1 JIAF COCCN1C(=O)CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O 40974880 BIKSUAIHZAPQMH-AREMUKBSSA-N 499.449 4.395 0 1 JIAF CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)C[C@@H]3CC(=O)NN=C43)c(-c3ccncc3)[nH]2)cc1 64426635 QMNCJZJFNLUSIZ-JOCHJYFZSA-N 492.583 4.142 0 1 JIAF COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(C)cn23)n1 72178150 FTTYGUORGGLIEI-UHFFFAOYSA-N 491.983 4.174 0 1 JIAF CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2OCC)n1 82069147 OYAMOSFKRGYYHY-FQEVSTJZSA-N 451.592 4.466 0 1 JIAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCc3cccc4ccccc34)c2cc1OC 82125202 ZIEKTOBRWFOYLB-UHFFFAOYSA-N 471.561 4.114 0 1 JIAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCCCc3ccccc3)c2cc1OC 82132068 UTVMMMYZPDMLMQ-UHFFFAOYSA-N 450.583 4.291 0 1 JIAF COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cc1)c(C)n2C(=O)CCN1CCOCC1 84741303 SGVCIVBMFZGFLZ-UHFFFAOYSA-N 469.969 4.155 0 1 JIAF COc1cc(/C=C2\CCCN3C2=NOC[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1 95578050 JZXNBTGPYQFHEX-CZBISXOWSA-N 462.525 4.039 0 1 JIAF COc1cc(OC)c2c(c1)O[C@@]1(c3ccc4c(c3)OCO4)[C@H](c3ccccc3)C[C@@H](O)[C@@]21OC 95588379 SKVASQVJEVFEOC-KTWRFPGGSA-N 462.498 4.111 0 1 JIAF CCCN1CCC2(CC1)CN(Cc1ccccc1OC)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95795918 YIJJGZNGYKDFDN-VWLOTQADSA-N 477.649 4.488 0 1 JIAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccccc3)nc(Br)c3cccnc23)CC1 103070148 XSVLQZRFNPMINM-IYBDPMFKSA-N 454.372 4.004 0 1 JIAF O=C1N(c2ccccc2)c2nc(CCN3CCCCC3)[nH]c(=O)c2[C@@H]2[C@H](N3CCCC3)CCCCN12 103201452 OGOYACSIZXJWNY-RDGATRHJSA-N 490.652 4.061 0 1 JIAF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)s2)NC1=S 103224196 HHRVQEMWGWQUJL-BIRYMOPTSA-N 452.532 4.308 0 1 JIAF C[C@@H]1c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2C[C@]2(C)CC[C@H]3[C@H](OC(=O)[C@@H]3C)[C@H]12 169355341 AEFCHFDXZTVNCV-OSHLKURJSA-N 454.548 4.378 0 1 JIAF COc1ccccc1[C@H]1[C@@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696287 UPDRUYSWNGGBSI-LADGPHEKSA-N 467.543 4.112 0 1 JIAF COCCOc1ncccc1[C@@H]1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccon2)cc1 169696990 BUJBNDIUVHYUIF-HSZRJFAPSA-N 459.506 4.358 0 1 JIAF COc1cc(-c2cnn(C)c2C)ccc1Nc1ncc2ccnc(NC[C@]3(C)CCOC3)c2n1 207611829 ISSCHHOTWDILHI-VWLOTQADSA-N 459.554 4.324 0 1 JIAF C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 255218162 HPHXKNOXVBFETI-YQLAWQAQSA-N 462.671 4.268 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(OC)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 299849897 WTYULITUDWJPSK-MVERNJQCSA-N 462.477 4.149 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C3(c4ccccc4O)CC3)nc12 586896408 FDNGQRJYZWXREY-UHFFFAOYSA-N 492.518 4.320 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1 586951174 KAKUGTYQGUTHDN-UHFFFAOYSA-N 476.274 4.332 0 1 JIAF COc1cc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2cc1OC 586964149 WNJXMPMITFGAJV-UHFFFAOYSA-N 457.943 4.365 0 1 JIAF CN(C)C(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587540896 CBQGLYJUDBNKNS-XUZZJYLKSA-N 453.878 4.216 0 1 JIAF C[C@]1([C@@H]2CN(C(=O)OCc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581180 GOVAPHDLPCKWDN-QHWMMSMNSA-N 475.497 4.150 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1sc(N2CCC(O)CC2)nc1Cl 587610434 FYMAVPNIKJPMKT-QFBILLFUSA-N 458.923 4.166 0 1 JIAF Cc1ccc(-n2c(SCC(=O)n3ncc4ccc(Cl)cc4c3=O)nnc2-c2ccncc2)cc1 587655169 UZQQKSDCEMZXGE-UHFFFAOYSA-N 488.960 4.434 0 1 JIAF Cc1ccccc1OCn1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n1 587661947 URGTVHFJYQVJNG-UHFFFAOYSA-N 454.461 4.433 0 1 JIAF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587771924 UMQILTQYRYCENV-KVYZTJHFSA-N 485.394 4.280 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nnn(-c2ccc(F)cc2)c1-n1cccc1 587870896 UTKUDQGTQLQNLT-UHFFFAOYSA-N 460.444 4.287 0 1 JIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@](c2cccnc2)(c2c[nH]c3ccccc23)N1 962646015 VYELBHLSNSQNAX-XXBNENTESA-N 453.420 4.352 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1C(C)(C)CN1CCCC1 963067822 HCVMHERSRSPOGI-AWRGLXIESA-N 485.625 4.328 0 1 JIAF CCOC(=O)[C@]1(c2ccc(CC)cc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963135897 DGPHUDRNBLPHBT-LJAQVGFWSA-N 488.584 4.354 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(c1cccc(Br)n1)N(C(=O)c1ccccc1N)CC2 963143719 SXDXIMNBSPOMPX-XMMPIXPASA-N 482.378 4.406 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2cccn3cc(Br)nc23)N1 963179450 KVPUXDVLBNEKDH-UKRRQHHQSA-N 474.664 4.457 0 1 JIAF Cn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ncc(CS(C)(=O)=O)cc1-2 1772575370 UOKIJOMSTWVTHP-UHFFFAOYSA-N 474.966 4.153 0 1 JIAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(C(F)(F)F)cc5)ncnc43)C2)n1 1772604259 NYTYPMYBTUAVHG-HDICACEKSA-N 481.482 4.294 0 1 JIAF NS(=O)(=O)c1ccc(Nc2nc(-c3cccc4c3oc3ccccc34)c3ncnc-3[nH]2)cc1 1772611656 MKFSOUSFMYBWIA-UHFFFAOYSA-N 456.487 4.262 0 1 JIAF CC(C)Oc1ccccc1OCCN1CCC(NS(=O)(=O)c2cc(Cl)ccc2F)CC1 1772629892 XPAGVEMVAYRIHL-UHFFFAOYSA-N 470.994 4.088 0 1 JIAF CC(C)CNc1nccc(=NCCN[C@H]2CCCc3c2[nH]c2ccc(Br)cc32)[nH]1 1857539286 KRJZEFVBLDOBEW-IBGZPJMESA-N 457.420 4.289 0 1 JIAF O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(I)cc2)nn1 1857545599 KXQQBITWILFGAT-JLHYYAGUSA-N 473.314 4.120 0 1 JIAF O=C(C[C@@H]1CC=CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1cccc(Cl)c1 1857626369 UQVOPKWUIIYHLT-UNMCSNQZSA-N 454.954 4.103 0 1 JIAF COc1ccc(-c2nc(SC)ncc2C(=O)N=c2c(Cl)c[nH]cc2Cl)cc1OC 1857654739 UAPPBABBVUVLDL-UHFFFAOYSA-N 451.335 4.259 0 1 JIAF CCCCN=c1nc2c(ncn2-c2cccc(F)c2)c(NCc2nc3ccc(F)c(F)c3[nH]2)[nH]1 1857756992 GLLWFSIPONVJBF-UHFFFAOYSA-N 466.471 4.355 0 1 JIAF CCCC[C@@H]1C(=O)N[C@@]23C[C@@]45OC(=C(CC)CCC[C@H](OC)C(=O)[C@]4(C)[C@H]12)c1c(O)ccc(c15)C3=O 2356428666 TVWLZKQVVVHBBQ-YNBIJPSFSA-N 493.600 4.404 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](OC(=O)C=Cc5ccccc5)[C@H](C)C[C@@]4(O)C(=O)[C@@]13C)C2(C)C 2356595700 QIOHKPDNCSVMPP-CNPYVQOASA-N 496.644 4.036 0 1 JIAF Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2C(=O)[C@]32CC(c3cccnc3)=NO2)s1 13660463 OTISFOCLJPOCIZ-AREMUKBSSA-N 491.544 4.404 0 3 JIAF CCCCn1nnnc1[C@H](c1ccnc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 95566510 YLBRPTOGRWRMCS-VWLOTQADSA-N 482.592 4.091 0 3 JIAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4153630 WPFZZAUDBGXWOO-CVTPTMSISA-N 488.584 4.296 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215254 BJLWNVSYCLAAKL-AMDXRBSFSA-N 498.620 4.446 0 1 JIAF COc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1 4435231 YMUWJLDFHMNQSE-DCFHFQCYSA-N 487.512 4.488 0 1 JIAF Cc1nn([C@H](C)C(=O)NCCCN2CCc3ccccc3C2)c(=O)c2c1sc1ccccc12 9288967 LZLZNLKLYPIOKV-GOSISDBHSA-N 460.603 4.045 0 1 JIAF COc1cc([C@H]2COc3cc(OC)c4c(c3[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O 13378538 BYZNKHLUOZIKLF-CJAUYULYSA-N 450.487 4.099 0 1 JIAF biogenic COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)CC(=O)N32)c1 15954493 LGKMZSAZHZXZTD-LEAFIULHSA-N 465.553 4.104 0 1 JIAF biogenic COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2C1 25189468 HJHDQNYMMOLYDR-KDOFPFPSSA-N 493.507 4.166 0 1 JIAF biogenic CCC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 27196699 RGINBXZZDLGYDX-ZKYJQMPBSA-N 464.599 4.390 0 1 JIAF N[C@@H](C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1ccc(Cl)cc1 28456118 XBNQSGNMSNMDCQ-XMMPIXPASA-N 469.054 4.082 0 1 JIAF Cc1ccc(N2CCN(C(=O)[C@H]3NCC[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1 29041022 FDXHVYYDOIJMAG-ZODMCCGTSA-N 455.046 4.099 0 1 JIAF CCc1nc2c3c(ccc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3 29127322 FRHJULSNWZOUMW-UHFFFAOYSA-N 452.584 4.065 0 1 JIAF COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Br)[nH]n1 58563611 OLZKKYVFRNLIHH-KDOFPFPSSA-N 488.382 4.009 0 1 JIAF CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](C)C2)c(Cl)c1 66074898 CQIIQOJWLJNKMY-INIZCTEOSA-N 494.442 4.062 0 1 JIAF CN(Cc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(CCCOc2cccc(Cl)c2)cc1 73197970 LUQSVKJZTWOIMK-AREMUKBSSA-N 492.019 4.315 0 1 JIAF CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)C12CC3CC(CC(C3)C1)C2 73222084 ZAHKLNMQDKMBCL-UHFFFAOYSA-N 459.930 4.311 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95687132 WHHLNRNHMOTLCF-NOMHHCBYSA-N 493.648 4.084 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H](C)NC[C@H]1C 95687639 SPDOCRXYVWWQQN-MCFFVMPBSA-N 474.989 4.078 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873844 OQHKJOVMVJAYBA-PNIUZAESSA-N 470.569 4.147 0 1 JIAF CCC[C@]1(C)C[C@H]2OC(=O)/C=C/[C@@H](C)CC(=O)[C@](C)(O)C[C@H](O)[C@H](C)/C=C(\C)CC[C@@H]2O1 139840386 QEXPPXSBKRZXRN-MRMBYISFSA-N 450.616 4.276 0 1 JIAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)C[C@H]3C[C@H]32)c2ccccc21 143985432 VERSLSAMPJEQIQ-DPMMWBKBSA-N 487.438 4.100 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(C)(C)N4CCOCC4)cc3)oc2c1 169011386 UCHVMSBHKCSXGW-GOSISDBHSA-N 476.577 4.235 0 1 JIAF COc1ccc(-n2nc(C(=O)Nc3ccccc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1 169312044 LYFBJWQRNWFCGO-UHFFFAOYSA-N 460.490 4.221 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2C[C@@H](c3cccc(F)c3)C[C@@H]1Cc1[nH]ncc12 169344235 HWZSDECUKARGIQ-OHNRDTAOSA-N 466.460 4.197 0 1 JIAF CC(C)(CC(=O)N1CC[C@](O)(c2ncc(Cl)cc2Cl)C(C)(C)C1)NC(=O)c1ccccc1 202691933 KQCZUYRSUSTKIL-DEOSSOPVSA-N 478.420 4.433 0 1 JIAF O=C(NCc1ccc(Cl)cc1Cl)N1CCC12CN(S(=O)(=O)c1ccc(Cl)cc1)C2 205431679 CLMMUGZVUGYNFW-UHFFFAOYSA-N 474.797 4.005 0 1 JIAF C[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21 205445908 PZQMHAPTLOZMNF-OAHLLOKOSA-N 492.008 4.427 0 1 JIAF CO[C@@H]1CCN(c2ccc(C(=O)N3CC(c4ccc(C#N)cc4)C3)cc2-c2nc(C)[nH]c2C)C1 220789323 ZPCXTWKJVMTUBA-HSZRJFAPSA-N 455.562 4.030 0 1 JIAF N[C@H](CNc1nc(-c2ccncc2)nc2c(Nc3ncccn3)csc12)Cc1ccccc1 223693181 UPXLVVZLCMXYLV-SFHVURJKSA-N 454.563 4.269 0 1 JIAF C/C=C(/C)C(=O)OC/C(=C\C)C(=O)OCc1ccn2c1[C@H](OC(=O)C=C(C)C)C[C@@H]2OC(C)=O 238766221 ZOAGTJVVEQNBQS-ZIZDUKKXSA-N 473.522 4.003 0 1 JIAF Cc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1 299825249 DXGWCBDXWRJTBF-UHFFFAOYSA-N 489.733 4.491 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299876235 FHGYNHFHWMNCER-YMVVMYQSSA-N 460.530 4.036 0 1 JIAF O=c1cccc(-c2nc3c(Br)ncc(F)c3[nH]2)n1CCOc1ccccc1Cl 587064536 VENQXYBKJKCKCN-UHFFFAOYSA-N 463.694 4.421 0 1 JIAF O=C(N[C@H](c1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccccc1 587218539 JKCWUNAORQJFPM-LJQANCHMSA-N 459.449 4.376 0 1 JIAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2c(Cl)c(Br)cnc2[nH]1 587259789 MPQSRNAMPDGYNE-ZDUSSCGKSA-N 452.740 4.080 0 1 JIAF COC(=O)[C@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338937 PARAYLNDAISDJH-XZZVZQAVSA-N 485.508 4.202 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3-c3nc4nonc4nc32)[C@@H]1c1ccc(F)cc1 587343467 CFVLLGBMGOTPBJ-CLOONOSVSA-N 452.401 4.141 0 1 JIAF CCn1ccnc1[C@]1(c2ccc(I)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428956 RKOUMIXWFPVSLR-VGOFRKELSA-N 486.309 4.207 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccccc1)[C@H]1C(=O)Oc4ccc(O)cc4C1=O)[C@@H](C2)C3=O 587452827 LUSYMXYLEMXBKV-XNSLBHDRSA-N 484.504 4.499 0 1 JIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(I)c1O 587571907 SEWNXRRPNJJBLO-KKSFZXQISA-N 490.249 4.414 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@H]3C2)N1 587757633 AUFGXYCUSRRSHW-ZROLCGIQSA-N 483.378 4.048 0 1 JIAF CCOC(=O)C[C@]1(c2[nH]c(C)c(C(=O)OCC)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587789080 BSBKNFBVSAYGES-MYODQAERSA-N 495.389 4.441 0 1 JIAF Cc1cc(O)c2c(c1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1cc(O)cc(O)c1C2=O 587832664 KPVNWJWPNHVESJ-JNDILOIQSA-N 484.321 4.384 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cn1 587869683 MRRZMTGLQJDLAJ-GJZGRUSLSA-N 495.527 4.023 0 1 JIAF CCN(CC)C1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2ccccc2)CC1 653720290 WNTXFIAVLIPXLI-AREMUKBSSA-N 486.616 4.277 0 1 JIAF CN(C)C[C@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963451376 VLAVYKLXKIQTKD-CUBQBAPOSA-N 453.542 4.125 0 1 JIAF O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)ccc1F 1772570466 YGAQJVYCLILFBJ-UHFFFAOYSA-N 484.478 4.440 0 1 JIAF C=CC(=O)N1CCC(c2c[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn23)CC1 1772649828 FQTTXADHIKDUOM-UHFFFAOYSA-N 455.518 4.113 0 1 JIAF COc1ccc(N=c2[nH]c(N(C)C)c(C(=O)c3cnc4ccc(Br)cn34)s2)cc1 1857761357 BYXWJHSQGHLLNF-UHFFFAOYSA-N 472.368 4.024 0 1 JIAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CN(C(=O)Nc3ccccc3)C(=O)Nc3ccccc3)O2)no1 2356405940 IVNUXRZROXYGEK-QPTUXGOLSA-N 494.548 4.038 0 1 JIAF CC[C@H](C)[C@@]1(C(=O)NC=Cc2c[nH]c3cc(Br)c(Br)cc23)N=C(C)C(=O)N1 2356654512 YXUCLKRAMXJKSG-APBUJDDRSA-N 496.203 4.113 0 1 JIAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc3c(C)cc(=O)oc3c2)c2ccc(OC)cc21 206032309 XKMCQNVGFQQLMO-RUZDIDTESA-N 472.497 4.224 0 3 JIAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN2CCOCC2)cc1 4205496 MKDSAQXXZSQDLV-VWNXMTODSA-N 455.986 4.004 0 1 JIAF COc1cccc2c1O[C@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1 4435237 YMUWJLDFHMNQSE-NFQMXDRXSA-N 487.512 4.488 0 1 JIAF Oc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H](c4ccc(Br)cc4)C[C@@H]4[C@@H](C2)N(C2CC2)CC[C@@]341 26832434 FXHHREDNDXXDGL-NVSPUQMWSA-N 468.391 4.111 0 1 JIAF O=C(O)C[C@@H](c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c(n3)NCCO4)ccc21 28476655 AWEQCKFELAAHJT-QFIPXVFZSA-N 487.512 4.255 0 1 JIAF CCOC(=O)CNC(=O)O[C@@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O 29043443 JVJZHQKVZJRSQR-QKKBWIMNSA-N 483.524 4.355 0 1 JIAF Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cncnc1 36426647 ZUBZEOWJXKKPSY-GHTZIAJQSA-N 460.529 4.047 0 1 JIAF CCCS(=O)(=O)N(c1cccc(OCc2nc3ccccc3s2)c1)S(=O)(=O)CCC 40504828 NVWLTSRZHGFORP-UHFFFAOYSA-N 468.622 4.161 0 1 JIAF NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1 58538113 YPYYPOYQUMYMKR-UHFFFAOYSA-N 479.344 4.362 0 1 JIAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)C1 95582680 OVJNBUHFUXMEOL-OAQYLSRUSA-N 460.511 4.342 0 1 JIAF COc1ccc2c(c1OC(=O)c1ccccc1OC(C)=O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 95595815 CDNHSECVYMXQPU-QFIPXVFZSA-N 487.508 4.224 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)O3)cc1 95709171 HDHDQWSYNKLKMR-SWYRRKHMSA-N 487.600 4.049 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 95715597 CDADHUOSEIVGOP-ZYLNGJIFSA-N 492.620 4.423 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(C)CC[C@]315 96172363 MYQNMAVASRUUIC-HBDWKNJISA-N 461.602 4.356 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)[C@H]1CCCN1CC2 113109548 GZGDWSNURFAPPM-JOCHJYFZSA-N 462.500 4.274 0 1 JIAF N#Cc1nc(C(=O)NC[C@H](C(=O)O)c2ccccc2F)c(O)c2ccc(Oc3ccccc3)cc12 146753671 RRUOOJXGLKPFSE-FQEVSTJZSA-N 471.444 4.342 0 1 JIAF CCOC(=O)[C@H](Cc1ccccc1)C1=NC=N[C@H]2[C@@H]1N=CN2c1ccc(OC(F)(F)F)cc1 169344403 RHYIQRLLDJSZDP-HMXCVIKNSA-N 458.440 4.033 0 1 JIAF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2ccc(Cl)cc2F)CC1 220962466 AROGKYOBXCQDNY-UHFFFAOYSA-N 466.948 4.423 0 1 JIAF COC(=O)C[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)c5ccccc5)[C@@H]4CC1)[C@H]32 238779079 RNUCOLZHNNKUIK-ZTHQAGOMSA-N 460.574 4.173 0 1 JIAF CCOC(=O)C[C@H](O)C[C@H](O)CC[C@H]1[C@@H](C)C=CC2=C[C@H](C)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]21 238781624 YPDQYNBXUIFKKK-PCHBFVFFSA-N 450.616 4.194 0 1 JIAF Cc1ccc2c(c1)[C@]1(N[C@H](c3ccccc3)[C@@H](c3ccccc3)[C@]13CN(C)CCC3=O)C(=O)N2 254134761 YNDWLHLTWMUTND-HTCHUFIESA-N 451.570 4.162 0 1 JIAF CCOC(=O)C1=C(Nc2cc(C)cc(C)c2)C(=O)N(c2cc(C)cc(C)c2)[C@H]1C(=O)OCC 299826608 MKIPVHGBQWSCAA-HSZRJFAPSA-N 450.535 4.128 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)C(C)C)cc1 586933646 UTEJYKWOLQDAIU-GOSISDBHSA-N 469.394 4.181 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1OC 586976542 VUGQJLYGXVNSQK-CQSZACIVSA-N 477.103 4.431 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3nc(Br)c[nH]c-3n1)N2 587031723 PEHGBGNXUPFJJG-LLIKBPFYSA-N 451.375 4.194 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc(F)cc1 587171391 YIQNPMRDXRDIKN-IBGZPJMESA-N 461.421 4.091 0 1 JIAF O=C1COc2cc3[nH]c(-c4ccc(C(F)(F)F)cc4I)nc3cc2N1 587179278 SXOBHRFAJNELIO-UHFFFAOYSA-N 459.165 4.184 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346663 SGZKSZIROWJXBR-JDRJUVJTSA-N 485.508 4.059 0 1 JIAF COc1cc2c3c(c1)O[C@@](C(C)C)([C@@H](OC(C)=O)c1c(OC)ccc4ccc(=O)oc14)[C@@H](C2)C3=O 587449272 AROLEAWCVDGLRM-RHLLTPQKSA-N 478.497 4.257 0 1 JIAF COCCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(Br)cc21 587545406 LXUGPNKHZDBXGL-HYBUGGRVSA-N 496.313 4.005 0 1 JIAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)(F)Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587707726 WTAOAFJRTNOKBQ-HUTHGQBESA-N 464.713 4.464 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)F)(c2ccc3c(c2)OCO3)N1 587715534 CDBKNQVJUZLIGR-SBKAZYGRSA-N 456.258 4.319 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3nccc(C(F)(F)F)n3)CC2)N1 587717706 XSAJGFFFMFZQOJ-LLVKDONJSA-N 459.285 4.427 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Oc3cc(OCC(=O)O)ccc32)N1 587835648 WXVOAJLPKRBRRP-YTEVENLXSA-N 464.331 4.391 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(Cl)ncc3[nH]2)cc1 587953926 WJRJEZYQVMMQAM-SFTDATJTSA-N 493.903 4.436 0 1 JIAF Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc(CC(C)C)n1 653754047 ZMDMBZLDKVZLCF-CQSZACIVSA-N 450.967 4.265 0 1 JIAF O=C(COc1ccccc1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)NC[C@@H]1CCCO1 962639593 LMGARTZXZGJIOZ-LNFMTQTQSA-N 497.639 4.197 0 1 JIAF O=C(NCCC(=O)N1CCCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772619410 QQIHSIXWCPZEOH-UHFFFAOYSA-N 458.440 4.183 0 1 JIAF Cn1c(-c2cc3ccccc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21 1772643699 XCHVAFMDSDWGKU-QGZVFWFLSA-N 455.484 4.321 0 1 JIAF CC1(C)CC2(CCC(Oc3ncnc4c3CCN4c3ccc(S(C)(=O)=O)cc3F)CC2)CO1 1857615630 QRGCXKJLRMBIMG-UHFFFAOYSA-N 475.586 4.220 0 1 JIAF CCOC(=O)c1ccc(Nc2nnc(Cl)c(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1 1911582146 IGTZFKRDWKRWOT-UHFFFAOYSA-N 459.890 4.215 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]21C 2356507012 UWNQSONNONTGTF-QBLRAHSKSA-N 486.605 4.336 0 1 JIAF CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)O[C@H](C)[C@@H]1OC(=O)[C@H](C)CC 2356800745 REHSNQDRMFVVHM-KBTQTJJQSA-N 489.609 4.207 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)c(OC)c1OC 774049 SFRWXMQAAUCMQZ-KXBFYZLASA-N 484.549 4.180 0 1 JIAF O=C(O)c1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O 2007421 CBYQZVHEBOKXCG-UHFFFAOYSA-N 466.465 4.420 0 1 JIAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 4055092 VZXQGTZVQYEOTA-ILBGXUMGSA-N 463.965 4.033 0 1 JIAF O=c1ccn([C@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 12504465 GJNIPWYJQUGERM-BFLUCZKCSA-N 472.516 4.171 0 1 JIAF in-vivo CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCN(CC(F)(F)F)CC1)c1cc(Cl)ccc1-2 13796111 FMCFNXSBBMFRNN-UHFFFAOYSA-N 499.921 4.101 0 1 JIAF Cc1cccc(Cl)c1S(=O)(=O)N1CCC[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1 29125362 GRVBENWAFTWPOR-HXUWFJFHSA-N 483.461 4.439 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccccc3[C@@H]3C[C@H]3C(=O)O)c2)c2ncccc2c1=O 34074576 DDVHCGNQPCSRQB-XZOQPEGZSA-N 465.509 4.133 0 1 JIAF CCN1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 40430181 TYUJFICSPZLWGO-UHFFFAOYSA-N 457.574 4.150 0 1 JIAF CCCCc1nc2ccc(CN)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 40465825 LRSTUXOUCFCSDT-UHFFFAOYSA-N 465.561 4.093 0 1 JIAF O=C1CS[C@@H](c2ccc(O)cc2)N1c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 40918160 DWEJLBSVUCQALG-IBGZPJMESA-N 493.599 4.139 0 1 JIAF COc1cc(/C=C/C(=O)NCCCCCCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 49072607 HYXMXZZZCWWFII-JOBJLJCHSA-N 496.604 4.415 0 1 JIAF Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3nc(O)cnc23)cc1F 58541218 OOJVWYRPQYBDSO-UHFFFAOYSA-N 451.462 4.337 0 1 JIAF COc1ccccc1OC[C@H](O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 64541195 SOHSSKABZVMGBU-OAQYLSRUSA-N 490.629 4.365 0 1 JIAF CN1CCc2ccccc2[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179334 WQRNYRYXJVKIRS-RUZDIDTESA-N 482.588 4.403 0 1 JIAF COC(=O)c1ccc2c(c1)c1c(n2C[C@H]2CCCN(c3nc(OC)cc(OC)n3)C2)CCCC1 73160608 XWCMRRZDYBRREL-KRWDZBQOSA-N 464.566 4.031 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198257 ZVVFFYJLTRWMIG-QJORRVHFSA-N 498.664 4.261 0 1 JIAF O=S(=O)(Nc1ccc(N2CCOCC2)nc1)c1cc(-c2nc3ccccc3s2)cs1 84687254 OBYYXNTYFPWRLW-UHFFFAOYSA-N 458.590 4.057 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]1C 95689133 PVKMDQXGIZYRFS-HHJKRLRDSA-N 485.600 4.294 0 1 JIAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874075 WBHSHGOVYTWHGE-ZWEKWIFMSA-N 480.605 4.106 0 1 JIAF COc1ccc(CNC(=O)C2=C(O)C(=O)N(CC3CC3)[C@H]2c2ccccc2C(F)(F)F)cc1 96142739 QEVMBQRRMSRVHN-FQEVSTJZSA-N 460.452 4.136 0 1 JIAF Cc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)[C@@H](O)[C@H](N)C3)ccc2F)c1F 96177687 JHZMHVASIZYYKM-GGJUOGQQSA-N 469.507 4.496 0 1 JIAF COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1 96273491 UOOMYPHRFLZIRW-WHLCRQNOSA-N 488.540 4.042 0 1 JIAF CCCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)cc1)CC(=O)N2 96934199 PCZORKPNWWXAJN-UHFFFAOYSA-N 486.620 4.459 0 1 JIAF C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(CC5CC5)CC4)C3=O)cc2)C1 140621189 XJXJPAVAMSBCQC-NVQXNPDNSA-N 450.671 4.369 0 1 JIAF COc1ncccc1-c1ccc2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1 149893763 YMWNLONTKXQMAJ-UHFFFAOYSA-N 463.501 4.422 0 1 JIAF CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3COc4cc(Cl)cnc43)ccc2F)C1(F)F 169702892 KGAFYWZDTGMPJU-MGPUTAFESA-N 454.880 4.436 0 1 JIAF C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OC[C@@H]1OCC(F)(F)F 169702984 RNACDDOYNBSODP-KBXCAEBGSA-N 495.260 4.287 0 1 JIAF CCn1cc(C(=O)Nc2ccc(C)c(-c3ccnc(N4CCOCC4)c3)c2)cc(C(F)(F)F)c1=O 225995939 CCCXUVYYHIWBRQ-UHFFFAOYSA-N 486.494 4.346 0 1 JIAF CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O 238744802 JFDIOVWZTRBCIE-AYGLRHSPSA-N 488.709 4.262 0 1 JIAF CN(C1CCOCC1)[C@@H]1C[C@H]2CCC[C@]2(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)C1 261143924 NNOBGKDPTAWVHZ-XRODADMRSA-N 479.587 4.414 0 1 JIAF C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299882441 PTJAWVCOPWPBCS-XDAJTCOGSA-N 492.660 4.464 0 1 JIAF COC(=O)c1cc2[nH]c(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)nc2cc1OC 586954653 GXMGLWVQCHRBLE-UHFFFAOYSA-N 471.579 4.050 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3-c3nc4nonc4nc32)[C@H]1c1ccc(F)cc1 587343470 CFVLLGBMGOTPBJ-DFBJGRDBSA-N 452.401 4.141 0 1 JIAF CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542580 AFKVBXKQRDAUJO-SIKLNZKXSA-N 478.444 4.313 0 1 JIAF CC(C)(C)OC(=O)NC[C@@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571818 MNDRFTKLKNUXJN-CPJSRVTESA-N 455.507 4.044 0 1 JIAF C[C@H](C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)n1cc(Br)cn1 587654298 RMKMTMCILLWIEF-LLVKDONJSA-N 459.250 4.202 0 1 JIAF CCOc1ccc(-c2nn(C(=O)C(=O)Nc3ccccc3)c(=O)c3ccccc23)cc1OCC 587671656 PFUKAVDQEYUDAV-UHFFFAOYSA-N 457.486 4.140 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)ccc2OCC(=O)O)N1 587682081 TVVSGWKQBMGTBA-LZVRBXCZSA-N 473.136 4.438 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)CCC(=O)O)(c2ccccc2Cl)N1 587694296 GSKCEMSJOYLDAL-GTJPDFRWSA-N 483.765 4.000 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587742177 QJIZSYSFRNZUFE-AMWRHEPOSA-N 461.375 4.375 0 1 JIAF C[C@@]1(c2c(Br)cccc2I)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894098 HNPZMNNGDCSHEF-WMLDXEAASA-N 490.110 4.055 0 1 JIAF COC(=O)c1ccccc1C1=CN(C)c2ccccc2[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962931529 NWJOHOXQQYXBCX-GDLZYMKVSA-N 467.569 4.055 0 1 JIAF CCOC(=O)C[C@H](C)C[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962963009 IDQPDJPEYSLLKQ-SVMFYKDGSA-N 451.897 4.440 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2coc(-c3ccc4c(c3)OCO4)n2)N1 963185366 RHISBVAJQIPGOZ-KSSFIOAISA-N 466.799 4.431 0 1 JIAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(Cl)c3)cn2CCN2CCC2)CC1 1772597878 TYPKAXVMTXNHHJ-UHFFFAOYSA-N 484.023 4.367 0 1 JIAF CC[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1)c1ccc(C(F)(F)F)c(F)c1 1772648187 UDHMEFPBIKNDFJ-TXPKVOOTSA-N 481.494 4.179 0 1 JIAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCN=c1c2c([nH]c3ccccc13)CCCC2 1857602341 CYZAREYILAFECL-DEOSSOPVSA-N 469.633 4.285 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(NC(C)=O)c4)nn3)cc2)c1C(F)(F)F 1857629098 NNVYCZGAHOZADJ-UHFFFAOYSA-N 484.438 4.274 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@H]1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4 1857756075 FJFKKDLJVIXILF-DEOSSOPVSA-N 491.496 4.198 0 1 JIAF COc1ccc(C=CC(=O)Nc2ccc(C(=O)NC[C@H]3CCCN4CCCC[C@H]34)cc2)cc1OC 2356453423 YDMXEXBMDNXHJE-ISKFKSNPSA-N 477.605 4.350 0 1 JIAF O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c1)C2=O 25386359 GEGIYDHXNRMINN-UHFFFAOYSA-N 490.415 4.005 0 3 JIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccccc1 61921685 ZGFSMIFTXQFSLI-JOCHJYFZSA-N 453.627 4.403 0 3 JIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 768006 UKHJZDMGWVVZKO-UCLAIMLFSA-N 469.738 4.221 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)cc1OC 770023 KSPVXOKWPZYLCB-BDYUSTAISA-N 473.573 4.221 0 1 JIAF CC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 770686 YYSPJYJRMSRMNE-UUOWRZLLSA-N 469.601 4.199 0 1 JIAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 771110 AKPQJSZPQDMCNJ-NFBKMPQASA-N 483.584 4.221 0 1 JIAF CC(C)NC(=O)C[C@@H]1c2nc(Nc3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841014 TWILWOMAJBYMPL-IGDHQNPBSA-N 457.640 4.217 0 1 JIAF biogenic CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4044712 VPMGWLSWWQBQID-AHKZPQOWSA-N 473.573 4.438 0 1 JIAF O=C(O)Cc1nn(Cc2nc3cc(Cl)cc(C(F)(F)F)c3s2)c(=O)c2ccccc12 13860779 VPZUDYZUXODUHB-UHFFFAOYSA-N 453.829 4.354 0 1 JIAF COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCC(C)CC4)CC(=O)N32)c1 26771990 UIJRIVDBSAZYHG-GKADHDFHSA-N 487.600 4.449 0 1 JIAF biogenic O=c1[nH]nc(CN[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)[nH]1 27642953 STQPZMKBIAWKGK-MRXNPFEDSA-N 460.378 4.183 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(C(F)(F)F)ccc4Cl)c3)nc2n(CCC)c1=O 34001287 QUPSOSYMAZFQHU-UHFFFAOYSA-N 494.905 4.290 0 1 JIAF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4c(c3)OCO4)cc1)CC2 40406055 QNSFKMNBRGMLDG-UHFFFAOYSA-N 460.530 4.286 0 1 JIAF CCOC(=O)c1c(NCCN2CCCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 40878139 GUITUUWNFKLHTQ-UHFFFAOYSA-N 478.618 4.432 0 1 JIAF COc1cc2c(cc1OCCN1CCCCC1)-c1[nH]nc(-c3ccc(OCC(C)=O)cc3)c1C2 43068874 LKTIUVNFFOUCAK-UHFFFAOYSA-N 461.562 4.489 0 1 JIAF Cc1noc(-c2ccccc2)c1CN1CCC[C@]2(CC(C(=O)NCc3cccc(F)c3F)=NO2)C1 45192425 UFEVMHXUQQRHAP-SANMLTNESA-N 480.515 4.356 0 1 JIAF COc1cccc(-c2nc3ccc(-c4ccc(CN(C)C)s4)cc3c(=O)n2CC(=O)NC(C)C)c1 71334157 PDTPCJSCJZWTRM-UHFFFAOYSA-N 490.629 4.387 0 1 JIAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)c2cccnc2)(c2ccccc2)c2ccccc2)n1 72173051 APWAFMGZZLQGBG-DEOSSOPVSA-N 483.524 4.164 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccc(F)c1)CC31CN(Cc2ccccn2)C1 95666665 FXOLGAXGMCXIHD-RUZDIDTESA-N 472.564 4.013 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)Nc3ccccc3)CC[C@H]21 95889028 LGTVWWUHSFRGEQ-PWWKTKHKSA-N 491.588 4.225 0 1 JIAF CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168870 VSJCZYGHEFDAJZ-UHFFFAOYSA-N 453.546 4.172 0 1 JIAF in-vitro COc1cccc(-c2cccn3nc(Nc4ccc(C5CCN(CC(=O)N(C)C)CC5)cc4)nc23)c1 96169850 RXUNRNOYWJETLW-UHFFFAOYSA-N 484.604 4.416 0 1 JIAF O=C(O)c1cc(-c2ccncc2)sc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1 96284441 QCIDOEAESDHGMR-IBGZPJMESA-N 464.572 4.304 0 1 JIAF COc1ccc(-n2nc(C(=O)N3CCN(c4ccc(C)cc4)CC3)cc2-c2ccc(Cl)cc2)nn1 96928107 ABXVXVMCSNDQIY-UHFFFAOYSA-N 488.979 4.262 0 1 JIAF c1cc(-c2c(-c3nc(-c4ccc(Cn5ncnn5)cc4)no3)cnn2C2CCCCC2)ccn1 114612349 SLGYIAWODWUZOZ-UHFFFAOYSA-N 453.510 4.202 0 1 JIAF CC1(C)c2cc(N3CCC(NS(C)(=O)=O)CC3)c(Cl)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114802659 BKZUKLBUEXZRCR-UHFFFAOYSA-N 497.020 4.081 0 1 JIAF N#Cc1ccnc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)c1 146259727 OTBNJPJYOWVELE-UHFFFAOYSA-N 451.321 4.427 0 1 JIAF O=C(NCCc1ccc(C(F)(F)F)cc1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167502375 IZQWEDFRWZIRGD-UHFFFAOYSA-N 455.480 4.231 0 1 JIAF COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(N)c(I)c3)cc2)C[C@@H]2CC[C@@H]1N2C 169362185 MFUUWFHGRHGRRX-JWWGGVBKSA-N 476.358 4.280 0 1 JIAF CN(C)c1ncc([C@@H](CNC(=O)c2cccc(Cl)c2Cl)N2CCC(F)(F)CC2)cn1 207658435 HTUYCWGTWNOBHV-MRXNPFEDSA-N 458.340 4.052 0 1 JIAF Cc1cc(NC(=O)c2ncc(Cl)cc2Cl)cc([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1F 226085235 SLUPOLSOVKJKSO-VARDARPISA-N 459.255 4.282 0 1 JIAF CCOC[C@H]1C(=O)[C@H](O)[C@@H](/C(C)=C/C=C/[C@@H](C)/C=C\CC(C)C)[C@@H](OC(C)=O)[C@@H]1OCC 238785859 LOEJJWVCTRZRSV-FVVFJRRESA-N 450.616 4.277 0 1 JIAF C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 299835225 KZXZJLDTHHTPQW-AQVUWVJCSA-N 458.661 4.213 0 1 JIAF CCOC(=O)[C@@]1(Cc2cccc(F)c2)NC(=O)c2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21 299838628 QRXYAFLQQMNDLQ-DEOSSOPVSA-N 498.436 4.299 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 299877444 HHKOCUXSPQHZQB-RCXJIHSJSA-N 482.621 4.402 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 299886130 WQXNIOJRRVICOU-BPUDTRNYSA-N 497.364 4.400 0 1 JIAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@@H](C(=O)c2ccccc2F)S3)cc(OC)c1OC 473167197 GTHRWOIRKBWRMJ-UGKGYDQZSA-N 496.520 4.345 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccnc(Cl)c3[nH]2)CC1 586925196 CVERQHYPEWTETF-UHFFFAOYSA-N 476.986 4.452 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc([C@H](N)N=O)ccc5[nH]4)[nH]c23)cc1 586952847 IPQFEQYXQLAOSQ-JOCHJYFZSA-N 476.518 4.244 0 1 JIAF N[C@@H](N=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587006697 AMAPKFHXGVXYFN-IBGZPJMESA-N 454.284 4.485 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2c1 587059833 ZFGPSLMWAHFYLA-KRWDZBQOSA-N 456.955 4.268 0 1 JIAF Cc1c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)nnn1Cc1ccc(Cl)cc1 587073709 LOFSQIVSYQJOFN-UHFFFAOYSA-N 455.849 4.125 0 1 JIAF Cc1csc([C@](O)(Cc2nc3c(Br)cnc(Br)c3[nH]2)C(F)(F)F)n1 587092813 ASWOYBLKMVDZHC-GFCCVEGCSA-N 486.111 4.240 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c(S)nc(S)nc2[nH]1 587222445 YILUDDGRSJBTAV-ZDUSSCGKSA-N 475.596 4.020 0 1 JIAF COC(=O)c1cc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2cn1 587237031 COMDUJHRYNHNNB-UHFFFAOYSA-N 498.539 4.289 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(O)c(OC)c2)Oc2cc(O)cc(O)c21 587477317 FMWTYQBSLYACOC-RPLLCQBOSA-N 492.480 4.034 0 1 JIAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)ccc1O 587530002 AIXUJPQNLCARSP-NSOVKSMOSA-N 488.492 4.411 0 1 JIAF CCOc1ccc(-c2nn(-c3nccc(N(CC)CC)n3)c(=O)c3ccccc23)cc1OCC 587669430 MUPRDJGEAAXQFV-UHFFFAOYSA-N 459.550 4.486 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)O)c(Br)c2)N1 587676543 HGJHGDQIYUYWNV-DYBLOJMWSA-N 473.136 4.438 0 1 JIAF COC(=O)C[C@@]1(c2cncc(Br)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587685563 RKNZCZGVIIWTFF-YPMLDQLKSA-N 472.152 4.087 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)Oc3cc(Br)ccc32)N1 587685996 SACQEWPBOURSMF-UGZDLDLSSA-N 483.131 4.489 0 1 JIAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)COc2ccc(C(F)(F)F)cc2)CC1 621432730 LGZDBJITQHCVRM-IYARVYRRSA-N 484.902 4.360 0 1 JIAF CCc1cc(NC(=O)c2c(Nc3ccccc3OC)ccnc2O)ccc1N1CCN(C)CC1 653738920 RWIQIXOKKRITPC-UHFFFAOYSA-N 461.566 4.106 0 1 JIAF COc1ccccc1-n1cc([C@@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cn1 963142816 PUPATKNSSGAVSQ-LJAQVGFWSA-N 498.583 4.442 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2ccccn2)(c2ccccc2Br)N1 963234684 VFMOUYSMEAHYPM-QPPBQGQZSA-N 460.331 4.283 0 1 JIAF COc1ccc2c(c1)[C@H](c1ccc(OCC(=O)O)c(OC)c1)N(Cc1ccc(F)cc1)CC2 963300747 HWTRCFVXDRLVQL-SANMLTNESA-N 451.494 4.454 0 1 JIAF CC1(C)CN[C@]2(C[C@@H](NC(=O)c3cccs3)c3cc4c(cc32)OCO4)c2cc3c(cc21)OCO3 963390602 LKJABXXKAWOBAR-DWXRJYCRSA-N 476.554 4.205 0 1 JIAF C[C@@H](C(=O)NC1CCC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772618591 NZTFBWDUBBORBU-DNVCBOLYSA-N 478.515 4.080 0 1 JIAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](c1ccc(C(F)(F)F)c(F)c1)[C@H]1CCCN1)CC2 1772638654 VXDYYJPLOFIVKA-UYAOXDASSA-N 480.510 4.016 0 1 JIAF Oc1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1 1772645032 XDABLDKYZKJPOX-CMDGGOBGSA-N 450.502 4.052 0 1 JIAF CCOC(=O)C1=C(CN2CCCCC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl 1857754486 ANUAOWFSFJHYMP-LJQANCHMSA-N 462.978 4.330 0 1 JIAF NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c2ccccc12 1857769707 MIPSILMPJSYIFB-UHFFFAOYSA-N 483.597 4.331 0 1 JIAF Cc1nc2c(OCCN3C(=O)c4ccccc4C3=O)cccn2c1N(C)C(=O)CCC1CCCC1 61928380 RSWQRUXGIRYQOB-UHFFFAOYSA-N 474.561 4.251 0 3 JIAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206040298 JCNFXMCNAVLOFX-PSELDJGJSA-N 466.647 4.456 0 3 JIAF Cc1ccc(O[C@H]2O[C@H](n3cnc4c(=O)[nH]c(Br)nc43)C[C@H]2Oc2ccc(C)cc2)cc1 5542601 DKZYPYLJPMBYPP-FGSXEWAUSA-N 497.349 4.271 0 1 JIAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(Cl)cc3)c21 9673105 OERUYJPDPCRTKV-UHFFFAOYSA-N 455.761 4.202 0 1 JIAF CN(C)CCCOc1cc(C(=O)Nc2ccc(-c3csnn3)cc2)n(Cc2ccccc2)n1 26026903 PVJAHYIURVYXEW-UHFFFAOYSA-N 462.579 4.033 0 1 JIAF CCOC(=O)Cn1nc2c3cc(F)c(-c4cc(C)nc(C)c4)c(F)c3n(C3CC3)cc-2c1=O 27406902 FPUGVFGNVKAPOZ-UHFFFAOYSA-N 452.461 4.158 0 1 JIAF Cc1cc(C(=O)N[C@H]2CCN(Cc3ccc(OCCCN(C)C)cc3)C2)ccc1Br 28472684 KEESKYWYRHJJOM-NRFANRHFSA-N 474.443 4.092 0 1 JIAF O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(Cl)c23)c(F)c1 29040610 KIOMLSKUXPYSLZ-UHFFFAOYSA-N 457.824 4.344 0 1 JIAF O=C1NCCN1CCNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)ccc2Cl)n1 29043386 DCVHUXXSFGOVCQ-UHFFFAOYSA-N 458.353 4.155 0 1 JIAF CCOC(=O)C1=C(N)Oc2c(ccc3[nH]ccc23)[C@H]1c1cc(Br)c(OC)c(OC)c1 29130036 YEKOCFYRCFGBQX-QGZVFWFLSA-N 473.323 4.205 0 1 JIAF COc1ccccc1Cn1c(=O)n(-c2cccc(OC(F)(F)F)c2)c2nc(NC3CC3)ncc21 34983636 OTFTWNAYKJBJDD-UHFFFAOYSA-N 471.439 4.112 0 1 JIAF O=c1c2ccc(-c3ccc(Cl)cc3)cc2cnn1-c1ccc(N2CC[C@H](NN3CCCC3)C2)nc1 36351523 KCUDWRRMPLPHLB-QHCPKHFHSA-N 487.007 4.280 0 1 JIAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCC2CCCCC2)CC1 40423956 HUJQNWNRKDRIIR-UHFFFAOYSA-N 480.049 4.276 0 1 JIAF O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 40753089 VTPYWXCOHUTGOJ-VTQJSVQUSA-N 494.636 4.108 0 1 JIAF CCN(CCNc1ccnc2cc(Cl)ccc12)CCNS(=O)(=O)c1cccc2cccnc12 40867269 GPZJOAUCCSYTNS-UHFFFAOYSA-N 484.025 4.149 0 1 JIAF COc1ccc(CNC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1 43525518 IFEZRHYGEBJDIT-NOOIUNMQSA-N 459.638 4.129 0 1 JIAF biogenic CCc1ccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1 72120615 CWYFCIDFMXQRRF-JOCHJYFZSA-N 452.514 4.365 0 1 JIAF CCCC(=O)O[C@@H]1C(OCc2ccc3ccccc3c2)=C[C@@](O)(C(=O)OCC)C[C@H]1OC(=O)CCC 72179824 IUDRIUDTBVVBHK-RJRADHEHSA-N 498.572 4.362 0 1 JIAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCOc1ccccc1 82211534 JDBJSBGZLRDPTE-ISKFKSNPSA-N 497.661 4.179 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2 95680948 WNEJRGGGAXAKRF-RRQZXNHTSA-N 485.600 4.180 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95687078 UTCLIJXWEXDFAS-FHAGJXEFSA-N 473.658 4.421 0 1 JIAF COc1cc(Nc2nc(Nc3ccccc3NC(C)=O)nc(C(F)(F)F)n2)cc(OC)c1OC 96273895 UAGJSVZSWZJTQM-UHFFFAOYSA-N 478.431 4.362 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)CN1CCC[C@@H]1C2 113186871 CHMUYYMSJMHMJC-QGZVFWFLSA-N 465.479 4.326 0 1 JIAF COc1cc2c(Nc3cc(F)c(Br)cc3F)ncnc2cc1OC[C@@H]1CN(C)CCO1 114820765 HKHCOFOLZLSONC-LBPRGKRZSA-N 495.324 4.132 0 1 JIAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cc(Cl)c2cccnc21 143795798 JTYXVQCIHWUUHK-OAHLLOKOSA-N 492.008 4.427 0 1 JIAF COc1ccc(F)cc1-c1noc(-c2ccc(N3CCCC[C@H]3C)c(NS(C)(=O)=O)c2)n1 145459807 UJLAYMHQBFEBSU-CQSZACIVSA-N 460.531 4.302 0 1 JIAF Cn1cc(-c2cc(C(=O)N[C@@H]3CCOC3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146689903 BJRGWWJCWIVVKN-MRXNPFEDSA-N 465.456 4.123 0 1 JIAF Cc1ccc2c(c1)[C@@]1(N[C@H](c3ccccc3)[C@@H](c3ccccc3)[C@@]13CN(C)CCC3=O)C(=O)N2 169341639 YNDWLHLTWMUTND-PPTZAKONSA-N 451.570 4.162 0 1 JIAF CCCOc1ccc(/C=C/C(=O)O[C@H]2C[C@H]3C(=C2C)[C@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)O)cc1 169350257 OPAVMHJWUNJMLZ-BCWUJSHISA-N 454.563 4.459 0 1 JIAF CC(=O)O[C@@H]1CC(=O)C(C)(C)/C=C/[C@@H](C)[C@H](O)[C@@]2(O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C 238763557 MDYKLCGYAGWJNL-HFRYRFMYSA-N 498.616 4.029 0 1 JIAF Cc1ccc(NC(=O)CSCCc2nc3cccc(I)c3[nH]2)cc1 586970576 MLJOANJCRVSZKW-UHFFFAOYSA-N 451.333 4.390 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343797 DNRDPNCCPKCLDV-SQHAQQRYSA-N 473.456 4.399 0 1 JIAF Cc1ccc([C@@]2(c3c(N)nc4n3CCC4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585681 FVSKUOWXRWUYNT-AJTFRIOCSA-N 453.498 4.331 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)cnc3nccnc23)N1 587685513 RFRSNLLDMZHEFA-ANRSDYALSA-N 452.125 4.313 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2C(=O)CCC2=O)(c2ccccc2Cl)N1 587694285 GQQFSFBZJJKYDV-QKVFXAPYSA-N 465.750 4.168 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(O)ccc(N)c12 587748558 XQXSOXHRXLONEU-BSNNYGBQSA-N 453.311 4.247 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587766646 GYZXZDDMIQPOER-XHTPRNKISA-N 468.411 4.404 0 1 JIAF C[C@]1(C2CCN(C(=O)c3ccccc3Cn3cccn3)CC2)CN(c2ccc(F)cc2)C(=O)O1 618016972 OYFREIMTJFFEGB-AREMUKBSSA-N 462.525 4.338 0 1 JIAF COc1ccc2occ([C@H]3c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c(=O)c2c1 962633124 USTKJKOCFZZMCV-JTHBVZDNSA-N 493.512 4.340 0 1 JIAF CC(C)(C)[C@@]1(CSc2nccc(-c3ccccn3)n2)N[C@H](C(=O)O)Cc2cccc(F)c21 962908133 KISIVXSMDMVIMV-CYFREDJKSA-N 452.555 4.310 0 1 JIAF COc1cccc(NC(=O)C(C)(C)C)c1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964919 JYVVZCNRTSFPLS-LIRRHRJNSA-N 452.885 4.300 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(CCOC[C@H]2OCc2ccccc2)N1 963191164 YXKUAIVTJQATJY-CSODHUTKSA-N 455.860 4.159 0 1 JIAF O=C(O)CCC[C@]1(c2cccc(Br)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963229292 JUWARBPPLFMWDO-NZQKXSOJSA-N 469.335 4.095 0 1 JIAF Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCOCC3)n2)n[nH]1 1772573891 QCZCDPXYRCMYOA-UHFFFAOYSA-N 494.625 4.153 0 1 JIAF NC(=O)C[C@H]1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(C(F)(F)F)cc1 1772645655 ZZMWVLDPPWZKPB-LJQANCHMSA-N 466.415 4.411 0 1 JIAF CN(c1ccc(C(=O)NCCCN)cc1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 1857537196 WQRBZNPOYQTUQW-UHFFFAOYSA-N 459.656 4.185 0 1 JIAF C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1 1857540994 KACXHPIOLAFDNG-KRWDZBQOSA-N 474.492 4.352 0 1 JIAF C=CC(=O)Nc1cc(Nc2nccc(-c3noc4ccccc34)n2)c(OC)cc1N(C)CCN(C)C 1857563864 LTRKYGCCQYJBNU-UHFFFAOYSA-N 487.564 4.159 0 1 JIAF O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(CO)cc3)nn2)c1 1857571168 HPHTZNCZRIMDIC-UHFFFAOYSA-N 454.530 4.259 0 1 JIAF COc1ccc(Nc2nccc(-c3sc(SCCN4CCOCC4)nc3C)n2)c(OC)c1 1857744439 YXBIBEBGRUYDPM-UHFFFAOYSA-N 473.624 4.094 0 1 JIAF O=C1[C@H]2C[C@@H](CN2C(=O)c2ccccn2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356315210 FKOWVRYWGGBBMG-GHTZIAJQSA-N 483.446 4.189 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2C[C@]3(OC2(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@H](OC(=O)C=Cc2ccccc2)[C@]13C 2356733305 NHCPGNIHWLCSCD-UANYAXIESA-N 484.589 4.479 0 1 JIAF CC(=O)O[C@@H]1CC=C(C)[C@@H]2[C@@H]3C4=C(C)C(=O)OC4=C[C@](C)(O)[C@@H]3C[C@@H](OC(=O)CC(C)C)[C@]21C 2356806534 VUPCFICYBJYMKS-YJAJJWGOSA-N 472.578 4.006 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCN1CCCC1=O 4153486 RDFCHWFPCTYCAZ-UPVQGACJSA-N 487.959 4.098 0 1 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCC(C)(C)CO 4208854 ZOOUDFBCSPWSCR-AZUAARDMSA-N 495.801 4.338 0 1 JIAF CC(C)CCn1cc2c(nc(NC(=O)CCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1 13672064 KPOHELAVENUFLP-UHFFFAOYSA-N 496.572 4.024 0 1 JIAF O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CCN([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 14959442 NGRAPHDQXMLRBS-KCWPFWIISA-N 463.597 4.241 0 1 JIAF COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)F)CC1 27858120 PDPGVJWJIVLLHZ-UHFFFAOYSA-N 487.478 4.447 0 1 JIAF Cc1ccccc1C(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 28714028 IPMKBBDSSNDQFN-UHFFFAOYSA-N 480.056 4.436 0 1 JIAF O=C(NCc1ccc(F)cc1)c1c(O)c2ncsc2n(-c2cccc(C(F)(F)F)c2)c1=O 35010329 BDBFJONZUXBBHE-UHFFFAOYSA-N 463.412 4.241 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@@H]2[C@@H](OC)CO[C@H]12 38803030 ZAMYFBONNUIDDG-UWHLTILDSA-N 478.332 4.249 0 1 JIAF COC1=CC(=O)N(C(=O)[C@H](C)[C@@H](CCCCC(Cl)(Cl)C(C)(Cl)Cl)OC(N)=O)[C@H]1C 38912392 RYDJXLMYSWZJPD-GRYCIOLGSA-N 492.227 4.302 0 1 JIAF biogenic CCO[C@H]1O[C@H]2C[C@@](C)(O)[C@H](CC/C(C)=C/[C@H](O)[C@H]3OC(=O)C=C3C)[C@@]3(C)CCC[C@]1(C)[C@H]23 42878082 JEAJJMDKROSZQC-DZLZAWISSA-N 462.627 4.291 0 1 JIAF C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/CCN1CCOCC1 45505867 OHGZNBMOOVLHFR-HWKANZROSA-N 481.959 4.268 0 1 JIAF O=C(Nc1nc2c(s1)CCC2)[C@@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 49803853 MKIYWNHKYDNDGI-IBGZPJMESA-N 460.621 4.107 0 1 JIAF COc1cc(-c2ncc(C(=O)c3ccc(F)cc3)n2S(=O)(=O)c2ccccc2)cc(OC)c1OC 64528491 XAVFLFQLBWEZKU-UHFFFAOYSA-N 496.516 4.183 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](c3cncnc3)c3ccc(Cl)cc3F)CC2)cc1 72101236 RUBIHLJFXUDMHT-DEOSSOPVSA-N 489.016 4.488 0 1 JIAF COc1cc2nc(NCCCn3ccnc3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130632 UUEHEATWUSZOBM-UHFFFAOYSA-N 492.580 4.018 0 1 JIAF O=C1CCCN1CCCn1c(-c2ccsc2)nc2c(NCCc3ccccc3F)ncnc21 82180779 SDXRUAXODQEWRZ-UHFFFAOYSA-N 464.570 4.361 0 1 JIAF Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1C(F)(F)F)CC3 82196036 JKQBVQPMKOVINY-UHFFFAOYSA-N 472.492 4.131 0 1 JIAF COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4C)C3)n2)cc(OC)c1OC 84619635 ICIGGGSAKABNEX-FQEVSTJZSA-N 491.592 4.087 0 1 JIAF Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4)C[C@@H]2[S@]3=O)ccc1O 84758526 INLLIOJSOIHTGX-SWLZIIEXSA-N 496.606 4.306 0 1 JIAF in-vitro CN1CCC(Nc2cc(S(=O)(=O)n3ccc4cc(Br)ccc43)ccc2F)CC1 95572883 RTCKJHKTTRUDCN-UHFFFAOYSA-N 466.376 4.286 0 1 JIAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C 95688032 WONKMOQXODRZRA-IECBHUPTSA-N 496.608 4.073 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95867165 CZYAMEAXHYAFHA-UMEGOILYSA-N 477.605 4.031 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95873703 RAWZOMADNBLKCK-NXCFDTQHSA-N 478.543 4.483 0 1 JIAF CN(Cc1ccccc1C(=O)NCC1CCCCC1)Cc1ccc2c(c1C(=O)O)OCCO2 95921396 XSHGFHPQUOIBPT-UHFFFAOYSA-N 452.551 4.098 0 1 JIAF in-vitro COc1cccc(-n2cncc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1 96173149 PDSZTVUWMRKGKW-UHFFFAOYSA-N 482.588 4.233 0 1 JIAF Cc1cc(Cc2cccc(Cl)c2)c(=O)n(CC(=O)Nc2ccc(I)cc2)n1 96271783 PSLAZNCKJKOLBS-UHFFFAOYSA-N 493.732 4.039 0 1 JIAF COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(-c4cnco4)cc3)nn2)CC1 96284794 TYJMYUYKJNIAGF-UHFFFAOYSA-N 458.566 4.211 0 1 JIAF COc1ccc(Nc2nc(N)nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)cc1 103218869 XTLFFCPAOHYPAE-UHFFFAOYSA-N 483.561 4.141 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CO[C@@H]2[C@@H](OC)CO[C@H]12 115599552 VENHPOQTVRCHJV-JXBRRONGSA-N 492.359 4.496 0 1 JIAF CNC(=O)c1cc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)ccc1Cl 118713644 ZAZYZZHFGWICCS-UHFFFAOYSA-N 492.889 4.132 0 1 JIAF C#Cc1cccc(Nc2ncnc3cc(OCCCCCCC(=O)NO)c(OCCOC)cc23)c1 143561492 QQEHCRQUEDWLKK-UHFFFAOYSA-N 478.549 4.215 0 1 JIAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccncc3c2)[nH]1 145914063 NRYKILDGMFMLEQ-IBGZPJMESA-N 462.579 4.249 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(\C)CC[C@H](OC(=O)C=C(C)C)[C@@]12C 169369672 UYKZHWUYJJYTLX-RUYTULINSA-N 472.578 4.352 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@H]1c1ccccc1OCCO 169695010 SKEXRBMITBEXBW-PKTZIBPZSA-N 461.514 4.206 0 1 JIAF CNC(=O)c1ccc2c(c1)OCn1c-2nc(-c2ccc(C3(N)CC(C)(O)C3)cc2)c1-c1ccccc1 169703907 CRSVALMQETXTPS-UHFFFAOYSA-N 480.568 4.292 0 1 JIAF CO[C@H](C)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cc(F)c(-c3cnn(C)c3)cc2F)n1 221908783 HNOZDTOTLCCUPT-VNBZBWLYSA-N 492.914 4.342 0 1 JIAF CCCN(CCOC)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225126665 QVOMWLVJRCTFSK-AWEZNQCLSA-N 497.646 4.328 0 1 JIAF CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CC2)CC1 261073915 ANLGSZHSYWTWCO-WXFUMESZSA-N 486.031 4.227 0 1 JIAF COc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)ccc1F 299821090 JSZBXSOIBUQJAK-DEOSSOPVSA-N 456.395 4.065 0 1 JIAF CN1C(=O)C(F)=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ncccc6[nH]5)CC[C@@H]4[C@H]3CC[C@@H]12 299853123 GBEUKTWTUSPHEE-SJWSLLPWSA-N 479.600 4.127 0 1 JIAF in-man CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299879244 KKOGUKCKNVWNRO-NIYJGHKDSA-N 474.557 4.426 0 1 JIAF CN(Cc1nc2cc(Br)c(F)c(F)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929713 ZFHOQNYTQBFTAG-UHFFFAOYSA-N 450.692 4.078 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587073197 GNMLVHDEPUGWIS-QHCPKHFHSA-N 491.013 4.333 0 1 JIAF FC(F)(F)c1cc(C2CC2)n(Cc2nc3c(I)cnc(Cl)c3[nH]2)n1 587119253 RVXPSXSANNHRHI-UHFFFAOYSA-N 467.620 4.357 0 1 JIAF CCOc1ccc([C@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587355335 XIDWIWRACFHEKC-IGKIAQTJSA-N 478.472 4.317 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)C(=O)Nc3ccc(F)cc3)c(=O)c3ccccc23)c(O)c1 587666092 AAEMAYJBKGVNCD-UHFFFAOYSA-N 474.492 4.033 0 1 JIAF COC(=O)[C@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587676176 CWDZCWVPCFKBMA-XTZNXHDOSA-N 457.137 4.302 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)N(C)C)c(Cl)c2)N1 587700543 ZCCFHKUBLSXHIX-PRWKNARSSA-N 455.755 4.332 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587736154 ZAXSKYUHWLKUCB-LFVRLGFBSA-N 478.381 4.194 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587840662 MHXSBWZWPVEOPK-LHSJRXKWSA-N 467.404 4.170 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](Cn2ccnc2)(c2ccccc2Br)N1 962971245 HIHXTYAKNGUBFF-JXFKEZNVSA-N 482.712 4.120 0 1 JIAF COC(=O)Cn1c(C)c([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21 963180520 LVOHLVBIIJFMBV-QVKFZJNVSA-N 480.870 4.483 0 1 JIAF Cc1cc(C)c(C)c(OC2=COc3cc(O)ccc3[C@]23N[C@H](C(=O)O)Cc2ccc(O)c(C)c23)c1 963488866 GJIXSTDEKOTUCI-KMRXNPHXSA-N 473.525 4.487 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CCN(C(=O)OC(C)(C)C)C(=O)C1 963833598 XUASLMMNUMDYAZ-WXTAPIANSA-N 488.581 4.384 0 1 JIAF COc1cc2c(=NC3CCN(C(C)C)CC3)[nH]c(C3CCCCC3)nc2cc1N1CCN(C)CC1 1857560787 YIPSBLPVYIUMCM-UHFFFAOYSA-N 480.701 4.145 0 1 JIAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(-c4ccncc4)nc3)c(O)cc2Br)C1=O 1857570898 VPEKFGCVDUCKIW-WSVATBPTSA-N 499.346 4.252 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCCC2)cc1 1857600114 MOERWUUPSCGGIL-QFIPXVFZSA-N 477.671 4.347 0 1 JIAF COc1ccc(OCCN2CCC(C(=O)N[C@H](c3ccccn3)c3ccccc3OC)CC2)cc1 61905620 GPQAVRQDWHJGHB-MHZLTWQESA-N 475.589 4.095 0 3 JIAF COc1ccc2c(c1)CCCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1 201473365 WOQNNCXSPCLKRN-FQEVSTJZSA-N 470.635 4.373 0 3 JIAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc3c(C)cc(=O)oc3c2)c2c(F)cccc21 206032400 ZYOUWIPXZLBZAE-DEOSSOPVSA-N 460.461 4.355 0 3 JIAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC 4037449 NXOHXLXEMVYLDO-FYYLOGMGSA-N 495.963 4.356 0 1 JIAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4206382 BYAWQYMGDWTWBC-NOZRDPDXSA-N 463.965 4.033 0 1 JIAF O=C(N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)c1ccc(OP(=O)(O)O)cc1 13441004 AYFIHOYRCSORDN-DEOSSOPVSA-N 494.484 4.136 0 1 JIAF CCc1ccc(-c2ccc(C(=O)N[C@@H]3CCCCN(CC(=O)Nc4cccc(CN)c4)C3=O)cc2)cc1 13588673 DXEPZNUUUFFFTR-HHHXNRCGSA-N 498.627 4.124 0 1 JIAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1 13746884 BOCLUXAWCZGFFW-UCGXPXSYSA-N 461.514 4.344 0 1 JIAF COc1ccc(NS(=O)(=O)c2c(C)sc3ccc(Cl)cc23)cc1N1CCN(C)CC1 13782733 JFZVYBXFMIEONX-UHFFFAOYSA-N 466.028 4.424 0 1 JIAF Cc1cc(COc2ccc(C(=O)Nc3ccccc3[C@@H]3NC(=O)NC3=O)cc2)c2ccccc2n1 13976108 IKRKDUGQVRSGJX-DEOSSOPVSA-N 466.497 4.255 0 1 JIAF COc1ccccc1CN1CC(=O)N2[C@@H](c3ccccc3C)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15954640 JLDJSHCRNMUJAF-YWEHKCAJSA-N 465.553 4.370 0 1 JIAF biogenic O=C(O)CCc1ccccc1C[C@@H]1COCO[C@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1 28261503 HCEWBDHVSXMPDT-HYBUGGRVSA-N 498.963 4.222 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@H](c2ccc(Cl)cc2Cl)O1 28974642 YXTSRTCCQUPCST-ONSXPEOJSA-N 458.242 4.061 0 1 JIAF O=C(NCCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(O)cc1O 35064364 MOFQWYMXFRXPKT-SSEXGKCCSA-N 494.547 4.402 0 1 JIAF CCCC(CCC)C(=O)OC[C@]1(CO)C/C(=C\c2ccc(F)c(Br)c2)C(=O)O1 42875986 DIHDXOLSPSSBPF-ZZKIFARHSA-N 457.336 4.409 0 1 JIAF Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccc(Cl)cc4Cl)c3)C2)cc1F 49031587 CXONDOYQLVPDIL-GJZGRUSLSA-N 497.379 4.011 0 1 JIAF Cc1cc([C@@H](OC[C@@H](O)Cn2cccn2)c2ccncc2)c2cc(Br)ccc2n1 49112322 GHTLJXKWZINSOL-AVRDEDQJSA-N 453.340 4.064 0 1 JIAF CC(C)c1ccc(CN2CCC(N(C)C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 66252234 BAIXALVXVZUUMW-HHHXNRCGSA-N 483.607 4.164 0 1 JIAF Cc1ccc(NC(=O)[C@H](CC2CCC(F)(F)CC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1 71281082 CKPHRGNLPYRZKJ-IBGZPJMESA-N 481.565 4.129 0 1 JIAF CN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C[C@@H]1CCCO1 71317391 FRTIMWBNOWNOEW-QYZOEREBSA-N 481.515 4.005 0 1 JIAF C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F 72108913 NKPCWYCHYGPAOO-LLVKDONJSA-N 468.838 4.206 0 1 JIAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCc3ccccn3)co2)cc1 82069214 PWMHOVNWGVXWFE-QHCPKHFHSA-N 455.514 4.172 0 1 JIAF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82141512 LHZFKELSDSGWLO-NRFANRHFSA-N 475.568 4.035 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2ccccc2OCc2ccccc2)C1 82198539 JHARIJOHRBYFMO-KYPHJKQUSA-N 496.648 4.189 0 1 JIAF COCC[C@H](Sc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1nc(C)cs1 95558216 IMPYIOYTNMCHNW-INIZCTEOSA-N 474.999 4.370 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95878321 GMVOXPKWKWMODR-FGCOXFRFSA-N 456.514 4.170 0 1 JIAF O=c1c2c(oc(O)c1[C@H](c1cccc(NS(=O)(=O)c3ncccn3)c1)C1CC1)CCCCCC2 100763695 LMGJQNVWIRQLDR-NRFANRHFSA-N 481.574 4.137 0 1 JIAF CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCN2CCCCC2)cc2ccccc21 101824891 FWPLUVHDRWZXEC-BKFWDETESA-N 464.654 4.184 0 1 JIAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@@H](N[C@@H](CC(C)C)C(=O)O)C(=O)NCc1ccccc1 113900040 LFUUKSBWHVKXAA-RBBKRZOGSA-N 499.995 4.444 0 1 JIAF COc1cc2c(Nc3cccc(Br)c3C)ncnc2cc1OC[C@@H]1CN(C)CCO1 114820792 MFZHNTIFSFFVQH-HNNXBMFYSA-N 473.371 4.162 0 1 JIAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4nc(-c5cccnc5)cs4)c3)cc2C1 167974615 SIFJGMXGYLZMGY-UHFFFAOYSA-N 483.597 4.375 0 1 JIAF Cc1ccc(Sc2ccccc2[C@@]23O[C@](C)([C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]42)N(C)C3=O)cc1 195484538 YTMYXIYWLLLPAD-DBWGNYCGSA-N 484.577 4.366 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N3CCCC3)no2)cc1C#N 198830277 BADAOJHCKYQRCT-HSZRJFAPSA-N 471.561 4.262 0 1 JIAF COc1cc(C(F)(F)F)ccc1N1C(=O)COc2cc(S(=O)(=O)Nc3nccs3)ccc21 220246283 SPAUCAPQMLVTCM-UHFFFAOYSA-N 485.465 4.028 0 1 JIAF O=c1onc2n1-c1ccccc1S[C@@]2(OCC(F)(F)F)c1ccc(Br)cc1 299866635 PFZOBHSCNYUKMJ-KRWDZBQOSA-N 459.243 4.474 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299886759 XSJWAENJUJHBMW-ICGULJKJSA-N 487.940 4.158 0 1 JIAF CNS(=O)(=O)c1ccc(CCc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1 586947450 YZFNFOZLOMLOMM-UHFFFAOYSA-N 462.291 4.038 0 1 JIAF O=C(c1ccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2c1)N1CCN(CCO)CC1 587069039 CULJLWXLHKIOSQ-UHFFFAOYSA-N 490.991 4.212 0 1 JIAF COC(=O)c1cc2[nH]c([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc2cc1OC 587141367 QLNJYSGPJMHPDY-SFHVURJKSA-N 483.949 4.216 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331489 HKMKFMZCINYOEC-JYFHCDHNSA-N 466.436 4.447 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)cc1O 587567913 FUDYJUROQVXUGH-PXNSSMCTSA-N 460.223 4.405 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572705 QCOXDQWXEIDQBJ-DNPPMDQJSA-N 459.498 4.258 0 1 JIAF CCOC(=O)C(=O)c1c(-c2c(Cl)ccc(F)c2Cl)[nH]c2ccc(S(C)(=O)=O)cc12 587648958 DTJKJKWOWKEYDR-UHFFFAOYSA-N 458.294 4.430 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587680903 IINPWQRBXFAIJX-YYSFKGJASA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(C)(=O)=O)c(Br)c2)N1 587850021 NZGAVVUYXZFNHP-XYZCENFISA-N 477.193 4.378 0 1 JIAF CCN(c1ccc(-c2csc(CCn3nc(C(F)(F)F)cc3C)n2)cc1)S(C)(=O)=O 587923045 LHRJFQZKJJYTRU-UHFFFAOYSA-N 458.531 4.362 0 1 JIAF C=CS(=O)(=O)N1C[C@H](c2ccc(OC)cc2)C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 621478498 WHWNOTJKVIKUJV-IAGOWNOFSA-N 484.496 4.111 0 1 JIAF Cn1cccc1-c1nnc(SCCCN2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)n1C 653795034 BLGOAHHKRXNKKY-LJQANCHMSA-N 465.545 4.395 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961788486 SRQWMOHZIXXCGF-PWUYWRBVSA-N 491.632 4.338 0 1 JIAF COc1cc([C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cnc1Cl 962621110 BOXUXTHOUMQQRU-HKUYNNGSSA-N 460.914 4.282 0 1 JIAF CCCc1ccc([C@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962628901 GFKHOJJCGVPDAD-KNQAVFIVSA-N 451.441 4.245 0 1 JIAF Cc1c(NC(=O)c2cc(CN3CCN(C)CC3)cn3c(C)nnc23)cccc1-c1ccccc1 1857535235 UZKILJRFQZXRLD-UHFFFAOYSA-N 454.578 4.013 0 1 JIAF C=CC(=O)N(c1ccc(F)c(C)c1)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12 1857550245 VCDFCELHISCHEY-UHFFFAOYSA-N 480.540 4.038 0 1 JIAF CNC(=O)Cn1cc(-c2ccc3nc(C)[nH]c(=N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)ccc1=O 1857551127 HMVLLVYZZCAOLC-OAHLLOKOSA-N 495.505 4.127 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl 1857601355 HOTPUWCSHVCXMK-UHFFFAOYSA-N 473.961 4.124 0 1 JIAF CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356490753 UUWCPGDVNYWAAR-NFGICJIBSA-N 490.725 4.196 0 1 JIAF CCO[C@@H]1O[C@@H]2C[C@](C)(O)[C@H](CCC(C)=C[C@H](O)[C@@H]3OC(=O)C=C3C)[C@]3(C)CCC[C@@]1(C)[C@H]23 2356570455 JEAJJMDKROSZQC-UMTMKUFZSA-N 462.627 4.291 0 1 JIAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)CC1 2356586772 NSVRZISPMRJNOX-PXXKWMETSA-N 491.650 4.055 0 1 JIAF COc1c(C=CC(C)(C)O)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1C=CC(C)(C)O 2356639054 CAOZRDUQRIKELS-NRFANRHFSA-N 454.519 4.381 0 1 JIAF C[C@H](O)Cc1cc(=O)c2c(CCCCCC[C@H](O)[C@@H](O)CCCCCC(C)(C)O)cc(O)cc2o1 2356714863 LVSJIUVBRUVOBV-IGKWTDBASA-N 492.653 4.358 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356812978 CBUDWRGEUSIPLO-GIBJYMBKSA-N 489.697 4.469 0 1 JIAF CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N3CCOCC3)ccc2O1 758549 LEZHDCADDDODLK-GBXCKJPGSA-N 496.579 4.222 0 1 JIAF C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1)c1ccccc1 2498889 RWGKACZXYXFVIS-QAPCUYQASA-N 493.448 4.278 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 4080660 YSUOXRRNPPMNPA-XNMGPUDCSA-N 491.563 4.360 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4081395 LPJTVMORWILYQO-GGPKGHCWSA-N 464.324 4.009 0 1 JIAF COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C 26150214 QEKGGRXXFXFZAV-SANMLTNESA-N 495.579 4.418 0 1 JIAF CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1OC 28368862 CYQHDGVGYUKXFU-UHFFFAOYSA-N 468.476 4.309 0 1 JIAF CC(C)(C)c1nc(N2CCN(CCCCNC(=O)NCc3ccccc3)CC2)cc(C(F)(F)F)n1 28571925 WPLABUPGUVWYRA-UHFFFAOYSA-N 492.590 4.195 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 36187769 JFNSTQOJRFLZLL-NOGMDXJMSA-N 487.566 4.051 0 1 JIAF CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C4CC4)CC3)n2)cc1 38803069 AYNBVKYDBZJRNM-UHFFFAOYSA-N 478.626 4.036 0 1 JIAF COc1cc(C(=O)c2c(N)sc3c2CCN(C(=O)Oc2ccccc2)C3)cc(OC)c1OC 40425234 IUDJPLIPRFJNMV-UHFFFAOYSA-N 468.531 4.144 0 1 JIAF COc1cccc2c1O[C@H](c1ccc(OC3CCN(C4CCC4)CC3)cc1)[C@H](C)S2(=O)=O 43018540 NCWCOECPJGISBA-XDHUDOTRSA-N 457.592 4.387 0 1 JIAF COc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4[nH]3)C[C@H]2Cc2ccccc2)cc1 43076481 VBDROVXNVIMRJQ-HSZRJFAPSA-N 453.542 4.272 0 1 JIAF O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cn2ncc(N3CCCNCC3)c(Cl)c2=O)cc1 45322994 ACBKAQXPARFAFF-UHFFFAOYSA-N 487.391 4.042 0 1 JIAF COCc1cc(NC(=O)OC[C@@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1 45369184 ZKQPJCFASKEYAL-LJQANCHMSA-N 479.562 4.434 0 1 JIAF CC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)n1ncc(C(=O)OCc3cccs3)c1n[n+]2[O-] 71281690 GZGFODOTTXFCJZ-UHFFFAOYSA-N 491.529 4.186 0 1 JIAF COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C 72106086 ONVKKRDCLORHEM-UHFFFAOYSA-N 475.637 4.057 0 1 JIAF Cc1ccc(-c2nc(C(=O)N[C@@H](C(=O)NC3CCN(Cc4ccccc4)CC3)C(C)C)co2)cc1 82070127 OUJKNOJGMZZLTI-RUZDIDTESA-N 474.605 4.185 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198764 NAYBKILULJVYCT-AMHTUMDSSA-N 472.557 4.120 0 1 JIAF CCC(CC)Nc1cc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c2ccc(C(C)=O)cn2)c(C)cc1C(N)=O 95561065 ICWIHFMEULLYAE-FRIKZZABSA-N 491.636 4.222 0 1 JIAF Cc1nn(-c2ccc(N3CCCC3=O)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl 95565321 JWMQRUYUISOHIQ-UHFFFAOYSA-N 454.933 4.267 0 1 JIAF CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 95572546 PSUGQZDSIJNGJX-CCDWMCETSA-N 465.638 4.114 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95689334 KXFHRBKAIONQAO-SWYRRKHMSA-N 496.652 4.224 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C 95691808 SWHZQECMUFTZAT-ZYLNGJIFSA-N 467.610 4.155 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@@](/C=C/CCCCc4ccccc4)(CO)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 169313377 FFDLMZVFAMECDN-UXJQEVICSA-N 489.656 4.283 0 1 JIAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4nnc(C)o4)cc3)[C@H]2c2ccccc2OC)cc1 169694897 DJMIAGLOFZCBFJ-ZEQRLZLVSA-N 497.507 4.218 0 1 JIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](F)C4)n3)cc2)c1=O 169729160 VEKGEHDCDZEKRB-FQEVSTJZSA-N 456.537 4.195 0 1 JIAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H]1c2ccccc2C[C@H]1C(=O)O 221412725 XMLVTBQYVNFTIZ-VGOFRKELSA-N 477.467 4.228 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CN1CCC(C(N)=O)CC1)(c1ccc(Cl)cc1)CC2=O 587462465 OXEDGVUOBWQQIS-RUZDIDTESA-N 456.970 4.056 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587550036 ZDOXBIMFFXVNEW-DCLXLUIPSA-N 497.297 4.336 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)cc1O 587567914 FUDYJUROQVXUGH-XLIONFOSSA-N 460.223 4.405 0 1 JIAF O=C(O)CCC[C@@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608112 JTELTHVREQZAON-OZXSUGGESA-N 462.454 4.275 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4c(c3)OCCO4)c(=O)c3ccccc23)c(O)c1 587664780 IZNCYDINJAQLPY-UHFFFAOYSA-N 471.513 4.075 0 1 JIAF CCOc1ccc2nc(NC(=O)C[C@@]3(C)N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)sc2c1 962971907 SXRACSBRYSPKBC-IVZQSRNASA-N 495.935 4.470 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2cccc(F)c2)(c2cccc(CN3CCC3)c2)N1 963218145 CEYYCHTVKTVWKF-YTMVLYRLSA-N 467.544 4.470 0 1 JIAF C[C@]1(Cn2c(=O)oc(=O)c3ccccc32)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963818214 SSXZVXBDXQRMPN-MUUNZHRXSA-N 467.525 4.076 0 1 JIAF CCOC(=O)[C@@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccc(OC)cc3)c21 1857655119 DJOYVZLLYBTCIF-LJAQVGFWSA-N 482.584 4.399 0 1 JIAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1 2356566415 HCFODIGBUSFTLI-SLFFLAALSA-N 469.582 4.118 0 1 JIAF COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 36384331 GZJBEQZJYGXRBT-PZJWPPBQSA-N 499.995 4.212 0 3 JIAF COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 95569308 CRJAQKKMPDUEKB-GYAHLDOBSA-N 458.610 4.217 0 3 JIAF COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1 776194 LWBAEQVRHHMEKB-HOYKHHGWSA-N 467.610 4.026 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055817 LYQJVMLZWJAAFY-IRLDBZIGSA-N 478.351 4.353 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4296378 ZOOZJLPASNQOBP-IMFGXOCKSA-N 464.324 4.009 0 1 JIAF NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1 12504436 UQAWGIKJINAKIZ-UHFFFAOYSA-N 461.330 4.263 0 1 JIAF in-vivo CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Oc1ccccc1 13611154 ZDVAYOGJKIWJAT-UHFFFAOYSA-N 468.531 4.460 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCCc4c(F)cccc43)C(F)(F)F)cc12 13977585 MDYXACRXKZSUBD-WHEQGISXSA-N 464.415 4.378 0 1 JIAF COc1ccc(OC[C@@H](O)CN2CCC(N(C(=O)c3ccccc3)c3ccc(F)cc3)CC2)cc1 26174100 XOYORCFADYQHIU-VWLOTQADSA-N 478.564 4.385 0 1 JIAF COc1ccc(/C=C/C(=O)OCCCCOC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 27557876 KPMPCFPYFSBJFP-UTLPMFLDSA-N 470.518 4.314 0 1 JIAF O=C(O)Cc1ccc(OCCCCOc2ccc(CC(=O)NCCc3ccccc3)cc2)cc1 28712390 LMYWUWCKDKFTHZ-UHFFFAOYSA-N 461.558 4.453 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C(CC)CC)c3ccccc23)CC1 35242552 FQDIUMUUJRYNSD-UHFFFAOYSA-N 473.639 4.284 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(Cl)c(C(F)(F)F)c4)c3)nc2n(CCC)c1=O 35835407 ARZXBCKSLAUGNL-UHFFFAOYSA-N 494.905 4.290 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3cccc([C@@H]4C[C@H]4C(=O)O)c3)c2)c2ncccc2c1=O 36412752 MESVEPTYRCXMJY-XZOQPEGZSA-N 465.509 4.133 0 1 JIAF COc1ccc(CNCCc2cccs2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)cc1 45168322 VKXZVBNIORKBPY-UHFFFAOYSA-N 499.702 4.130 0 1 JIAF COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1N1C[C@H](C)O[C@@H](C)C1 45259703 ZQFGBSVVECFWRT-STQMWFEESA-N 467.517 4.061 0 1 JIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@H]1c1cccc(OC(F)(F)F)c1 49045708 CTRQZHLDFMECBD-HOTGVXAUSA-N 451.832 4.022 0 1 JIAF O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1 53683030 KAJJGOCSAXKXBD-UHFFFAOYSA-N 455.820 4.020 0 1 JIAF biogenic,in-vivo COc1cc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc(OC)c1OC 66259364 UDHYXZMEKFVVEU-IMAOXBOFSA-N 466.486 4.158 0 1 JIAF O=C(Cc1ccccc1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102017 UEXVWOCLJNJJIW-XMMPIXPASA-N 454.496 4.408 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)NCc2cccc(OC)c2OC)C(C)C)cs1 82070058 SENAZORTSVVWRJ-QFIPXVFZSA-N 497.617 4.297 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)NCC4CCCCC4)C3)cs2)c1 82081231 OCYZOMXFSCIGBZ-SFHVURJKSA-N 471.623 4.376 0 1 JIAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NCCc3ccccc3)c3cc(OC)c(OC)cc3n2)C1 82128514 QJMPQGCNGWZFFC-OAQYLSRUSA-N 491.636 4.386 0 1 JIAF CC[C@H](C)Nc1ncc(C(=O)NCCc2ccccc2OC)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144926 QASSNEZOKODYHC-KRWDZBQOSA-N 494.592 4.361 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 82210006 KFCVVHNIHKUVIV-DQEYMECFSA-N 488.669 4.127 0 1 JIAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@H]2N1CC 100098921 XMWVGMSKJROREA-IELRDHTCSA-N 469.585 4.171 0 1 JIAF O=c1c2c(oc(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2 100763650 UXUYVVZEPCNACB-JOCHJYFZSA-N 481.574 4.137 0 1 JIAF Cc1ccc(C(=O)N2N[C@@H](c3ccc(F)cc3)[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]32)cc1 100807394 LCRVEBXSEJXNAJ-KMDXXIMOSA-N 457.505 4.011 0 1 JIAF C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1ccc(F)c(Cl)c1 116737774 GVEOOCXKHNESNG-OAHLLOKOSA-N 487.959 4.321 0 1 JIAF C[n+]1cccc2cc(NC(=O)Cc3ccc(CC(=O)Nc4ccc5ccc[n+](C)c5c4)cc3)ccc21 169332625 MNPQIXONLPGZOU-UHFFFAOYSA-P 476.580 4.004 0 1 JIAF CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc3ccccc3c2)C1 169340868 UDBRYJYIKFIVHY-REWPJTCUSA-N 465.594 4.094 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](Cc5ccccc5F)(NC=O)C4)cc23)ccn1 215989014 IWBSYGDPQAGWOS-DFHRPNOPSA-N 485.563 4.472 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(OCc3ccc(F)cc3F)cn2)n1 221128030 ARSKJOKTKHQAJH-IFXJQAMLSA-N 470.480 4.278 0 1 JIAF CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cc12 221457707 WSXAJVAWKDKQHT-UHFFFAOYSA-N 485.588 4.474 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1 224379262 UILXLQNRZWNXLV-OAHLLOKOSA-N 469.467 4.070 0 1 JIAF O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1 253803507 DOAPNMVLEGQTQO-AKAXFMLLSA-N 479.528 4.242 0 1 JIAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Cl)c(Cl)c2Cl)cs1 299877625 HPMBRIDDGBVDSR-RWSFTLGLSA-N 476.813 4.005 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 299881297 NTIWCXQXSDEPHC-ZONZVBGPSA-N 480.649 4.206 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cccc12 586940970 ASVJSKULCLXOQL-UHFFFAOYSA-N 486.601 4.092 0 1 JIAF O=C1C[C@@H](Cc2nc3c(F)cnc(Br)c3[nH]2)c2c(Br)cccc2O1 587001916 APXQKYWLPJOPPC-SSDOTTSWSA-N 455.081 4.257 0 1 JIAF O=S(=O)(c1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1)C(F)(F)F 587002260 JFJIYMOTFWEOLL-UHFFFAOYSA-N 473.274 4.211 0 1 JIAF Brc1cnc(Br)c2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc12 587039753 FNFZZAIGMMTYCG-NWDGAFQWSA-N 454.191 4.429 0 1 JIAF Cc1ccc2nc(-c3cc(I)ccc3I)[nH]c2n1 587178363 AECOJHZXFNQODN-UHFFFAOYSA-N 461.044 4.143 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc(OC)c(OC)c1)(c1cccc(OC)c1OC)[C@@H](C2)C3=O 587443206 PKAXKVDHDKFRDI-PPHZAIPVSA-N 462.498 4.421 0 1 JIAF COc1cc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC 587589813 AMQWVIUYLXIHRA-GJZUVCINSA-N 480.469 4.140 0 1 JIAF Cc1cc(O)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc(O)cc(O)c1C2=O 587609244 NWZQBCRKLJWRGJ-UFHPHHKVSA-N 482.444 4.267 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)OC(C)(C)C)(Cc2ccncc2)N1 587752704 FHFMIVZOAUNOHI-FPTDNZKUSA-N 464.379 4.480 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@H]3C2)N1 587762573 SXTNTWXACLCIRR-ZROLCGIQSA-N 483.378 4.048 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCN(C)CC3)n(C)c3ccccc23)N1 587765974 LOARRUNWOOADRC-NPMXOYFQSA-N 471.418 4.455 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587795698 RIBDNTRGJYNLLQ-AMXDTQDGSA-N 482.346 4.473 0 1 JIAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OCc1ccccc1)N[C@H](C)Cc1ccc(F)c(Br)c12 587802210 QAMPRMIECVFAQL-KEWRUAFUSA-N 490.369 4.260 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3c(c2)OCCCO3)N1 587832315 BJKSIDKRYBIHIL-XMHCIUCPSA-N 464.331 4.392 0 1 JIAF C[C@]1(c2cc(Br)cc(F)c2F)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962637217 QYPJENRDPLNGMM-PBHICJAKSA-N 466.200 4.488 0 1 JIAF CN1C(=O)C[C@H]2CN[C@](c3c[nH]c(C(=O)NCc4ccncc4)c3)(C3CCCCC3)c3cccc1c32 963022485 JOUIZRIWOWNEDZ-WRONEBCDSA-N 483.616 4.217 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@H]1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421081 YJCCKERVVXBDQY-FUDKSRODSA-N 475.545 4.370 0 1 JIAF C[C@H](C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772606368 AFGAOETWTWDXRF-AQOAWAETSA-N 457.521 4.155 0 1 JIAF CCCCn1cc(-c2ccccc2)n(-c2ccc3c(c2)c(N2CCOCC2)cc(=O)n3CC)c1=O 1857581924 DDLWZLRSTKCUOG-UHFFFAOYSA-N 472.589 4.278 0 1 JIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)[C@@H]4C=CC[C@H](C)C4)CCC[C@@H]3[C@@H]2[C@H]1C 2356294407 UJCQCGGFEFJKIU-LPIGFCBSSA-N 455.595 4.432 0 1 JIAF COc1cc(C=CC(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 2356740747 HVOLBQUGFVRMJR-TUDQOENJSA-N 495.572 4.349 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 771991 MKDSAQXXZSQDLV-LADGPHEKSA-N 455.986 4.004 0 1 JIAF Cc1cc2nc3n(c2cc1C)C[C@H]1C[C@@H](C(=O)NCc2cccc(Br)c2)N(C)[C@@H]31 12509878 LRIFKLKGLGSUDN-TYCQWZJGSA-N 453.384 4.107 0 1 JIAF O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc3c(c1)OCO3)N(S(=O)(=O)/C=C/c1ccccc1)C2 13559276 GRGSMUKGFWZWOG-ZOGNMOHXSA-N 472.522 4.163 0 1 JIAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@H](NC(=O)Nc3ccncc3)CCc3ccccc32)c1 13798809 PTTHQFBQRHNZAR-HSZRJFAPSA-N 486.576 4.281 0 1 JIAF C[C@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC(N)=O)CC1 26666945 IZFWMRJXELVSOY-QGZVFWFLSA-N 495.595 4.483 0 1 JIAF C[C@@]12CC[C@@H]3[C@](C)(COC=O)[C@H](OC(=O)c4ccccc4)CC[C@@]3(C)[C@H]1C[C@@H](C1=CCOC1=O)O2 28956164 BUHNHFSWGCFHEM-NWIGDAFNSA-N 482.573 4.248 0 1 JIAF CCN(C)Cc1cccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1 29041672 DIUIGJUQYDIXDX-UHFFFAOYSA-N 474.565 4.317 0 1 JIAF COc1ccc(NC(=O)c2coc([C@H]3[C@@H]4CC[C@@H](O4)[C@@H]3Cc3ccccc3CCC(=O)O)n2)cc1 29210732 YSYUETNLZGDVIV-FEVSWUGISA-N 476.529 4.456 0 1 JIAF CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)c2ccccc2C(=O)c2c(O)ccc(O)c21 33917537 AWXNTJYQTMIMKC-UHFFFAOYSA-N 457.482 4.279 0 1 JIAF C[C@H]1C[C@@]2(CCN1[C@@H]1CCCC[C@]1(O)c1cccc(F)c1)C(=O)NC[C@H]2c1ccc(F)cc1 38147512 FEJOUUANXZMYSD-PRWIIXHVSA-N 454.561 4.479 0 1 JIAF O=C(Nc1ccc(Cc2ccccc2)cc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1 40891810 KWLJKBRDRWIQLZ-UHFFFAOYSA-N 450.502 4.403 0 1 JIAF CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2 72173581 GHUICRRPTSLMIY-UHFFFAOYSA-N 498.004 4.341 0 1 JIAF COc1cc2nc(N(C)CCN(C)C(=O)c3ccoc3)nc(NCc3cccs3)c2cc1OC 82118086 VNUYUBNLTKOORN-UHFFFAOYSA-N 481.578 4.122 0 1 JIAF CCN(CC)CCCNc1nc(NCCc2cccc(OC)c2)c2cc(OC)c(OC)cc2n1 82128137 STYJOJFTLDBLCC-UHFFFAOYSA-N 467.614 4.454 0 1 JIAF O=C(NCCCN1CCCC1)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181205 DXFNCEVYBFSUDK-RUZDIDTESA-N 496.696 4.031 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82214263 LLWIHOCGAFXFMX-FPGZJMTPSA-N 454.542 4.164 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@H](/C(=C/c2ccc3c(c2)OCO3)[N+](=O)[O-])c2ccccc2)cc1 84653782 AVEBWBBNAUKMDJ-BXDIUNCMSA-N 452.488 4.061 0 1 JIAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1 84669374 CJYMQDSGVRJJGX-QHCPKHFHSA-N 461.562 4.096 0 1 JIAF C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N(C)C)cc4OC)nc32)c1 84757031 JKYJOELEQGFEIS-UHFFFAOYSA-N 473.537 4.123 0 1 JIAF C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 95899541 SOHVPPIHHSDNMV-XASBYKNISA-N 493.604 4.013 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 96030148 QBYUNVOYXHFVKC-QWOBARJUSA-N 483.715 4.427 0 1 JIAF endogenous,in-man CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)Cn2nnc3ccccc32)[C@@H]1c1ccccc1 100102622 XVTCFNDKCAVPMU-DFZDUAMZSA-N 484.556 4.313 0 1 JIAF CC[C@]1(C[C@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCOc2ccccc21 101061974 ODORCXXMUXNBOZ-PKTZIBPZSA-N 476.451 4.249 0 1 JIAF O=C(NCc1ccccc1)[C@H]1[C@@H](c2ccc3ccccc3c2)N2CCC[C@H]2[C@@H]1COP(=O)(O)O 103232076 KYRFXCZAOWHNCK-CXSMSNRLSA-N 480.501 4.017 0 1 JIAF CC(C)Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)c(-c2ccc(Cn3cncn3)cc2)c1 103244555 MHZOHGYCIZSCRJ-UHFFFAOYSA-N 470.595 4.405 0 1 JIAF N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3F)CC2)C1 118807343 UHOQUEJDLFRPOL-UHFFFAOYSA-N 498.566 4.187 0 1 JIAF C[C@@H]1Cc2c(C(N)=O)nn(-c3ccc(N)cc3F)c2-c2cc(NC(=O)c3ccncc3Cl)ccc21 147233237 XZMJEDQZYDZQHJ-GFCCVEGCSA-N 490.926 4.320 0 1 JIAF COCCNCc1cccc(-c2ccc(S(=O)(=O)Nc3c(CC(C)C)nn(C)c3C)cc2)c1 199947400 VBGRETOBFIJKLG-UHFFFAOYSA-N 470.639 4.131 0 1 JIAF CCOc1ncc2ccccc2c1C(=O)N1C[C@H]2C[C@H](Oc3cnc(C(F)(F)F)cn3)[C@H]1C2 261177014 VCKIIVINGOZJPM-XYPHTWIQSA-N 458.440 4.124 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 299882726 QFHTZAMNBSAMAX-CQOQZXRMSA-N 453.970 4.292 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)cc(Br)c1OCC(=O)O)[C@@H](C2)C3=O 587414903 YHFIUJKYTILYAQ-VOJFVSQTSA-N 453.672 4.063 0 1 JIAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1sc3c(c1C(=O)OC)CCC3)CC2=O 587492559 AVHYZXNOTPLSRC-DEOSSOPVSA-N 457.548 4.434 0 1 JIAF CCO[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@]12CCCN(C(=O)C(F)(F)F)C2 587503163 XGMQCGGTKMQDNP-WTIAFYNJSA-N 451.485 4.249 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3c(Cl)cnn3CC)c(=O)c3ccccc23)cc1OCC 587668451 MDLPJSKBVWIVDD-UHFFFAOYSA-N 466.925 4.419 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cccc(CC(N)=O)c2N)N1 587750465 UMQFGYXWALGHKX-SHACYNPGSA-N 468.370 4.024 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(C)(=O)=O)c(Br)c2)N1 587850020 NZGAVVUYXZFNHP-XLFHBGCDSA-N 477.193 4.378 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(N3CCC(=O)CC3)nc2Cl)N1 587857175 ZZBGJZVSNNDCJT-RFAUZJTJSA-N 458.784 4.491 0 1 JIAF O=C(NC1CCC2(CC1)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12)OCc1ccccc1 962974652 KWFUAUPMAXBVFJ-SCTWRPTPSA-N 464.896 4.281 0 1 JIAF CC(C)c1nn(C)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963071766 MEXZLBSLCDFRPV-MZLICYQSSA-N 482.581 4.112 0 1 JIAF CCOC(=O)CC[C@]1(c2ccc(Cl)nc2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963141805 KSXVKBLDZREYLD-QRQCRPRQSA-N 495.985 4.025 0 1 JIAF CCOC(=O)N[C@H](c1ccccc1F)[C@H]1CCCC[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963528383 RVFDVLBEXLIHTN-WMZXJIEISA-N 470.541 4.312 0 1 JIAF COc1ccc([C@H]2C=C(c3c(C)oc4c(OC)c5occc5c(OC)c4c3=O)ON2)cc1OC 1772605591 PPHUUWSDGQSRGC-OAHLLOKOSA-N 465.458 4.499 0 1 JIAF Cn1c(=O)c2ccccc2c2sc(C(=O)NCCN3CCC(Cc4ccccc4)CC3)cc21 1772648360 LQSLYWLVNJJSDC-UHFFFAOYSA-N 459.615 4.438 0 1 JIAF O=C(NCC(=O)N1CCCCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772652725 NEJROZRHCVSRMX-UHFFFAOYSA-N 458.440 4.183 0 1 JIAF CC(C)S(=O)(=O)c1ccc(-c2c[nH]c(=N)c(-c3cc(-c4ccc([C@H](C)N)cc4)no3)n2)cc1 1857566850 BRGUQOISTYVOBM-HNNXBMFYSA-N 463.563 4.080 0 1 JIAF COc1nc2ccc([C@@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CC1 1857580951 DXXBABLKRGNIHP-RUZDIDTESA-N 463.969 4.274 0 1 JIAF CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)Nc4ccc(Cl)cc4)ccc1c23 1857631911 PDYIJVISCPZDCK-HXUWFJFHSA-N 483.977 4.265 0 1 JIAF Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1F 1857752885 YESMPPOFBZMNNV-DNGCBJQESA-N 483.931 4.100 0 1 JIAF O=C(N=c1[nH]nc2c3c4c(sc3ncn12)CCCC4)Nc1cc(C(F)(F)F)ccc1F 1857766340 DQXPVGQPVAUESC-UHFFFAOYSA-N 450.421 4.442 0 1 JIAF CCCC[C@@H]1C(=O)N[C@@]23C[C@@]45OC(=C(CC)CCC[C@H](OC)C(=O)[C@@]4(C)[C@H]12)c1c(O)ccc(c15)C3=O 2356428663 TVWLZKQVVVHBBQ-GZSXXIIISA-N 493.600 4.404 0 1 JIAF CCOC(=O)[C@H]1CCCN(C(=O)c2cc(Nc3ccc(OC)c(OC)c3)nc3ccccc23)C1 4056894 MAQHNJPNBXBTGZ-KRWDZBQOSA-N 463.534 4.411 0 3 JIAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1F 790467 OZIILSRWNVPFJJ-OFNKIYASSA-N 485.625 4.439 0 1 JIAF COc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)cc1OC 3045782 YJSQTSYMRLVDMJ-UHFFFAOYSA-N 463.563 4.080 0 1 JIAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4051233 MDCALLQCTVRJPI-NGYIFUPDSA-N 479.577 4.303 0 1 JIAF Cc1cccc(CN2CCC(CNC(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1 9560576 KUNMMQUNRSVLGZ-UHFFFAOYSA-N 453.970 4.399 0 1 JIAF COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)CCSC)c(C)n2C(=O)c1ccc(Cl)cc1 13441206 PMLQJXADXWPWHU-GOSISDBHSA-N 475.010 4.073 0 1 JIAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@@H](NC(=O)Nc3ccncc3)CCc3ccccc32)c1 13798805 PTTHQFBQRHNZAR-QHCPKHFHSA-N 486.576 4.281 0 1 JIAF O=C(CNC(=O)c1ccncc1)O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 13831725 SOHNPNFOUNPNOJ-HXUWFJFHSA-N 491.853 4.407 0 1 JIAF COc1ccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)O)cc1 13833948 VCIUTFYLSDZDIB-QZTJIDSGSA-N 496.457 4.360 0 1 JIAF COc1c(-c2ccco2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O 14965071 DMALPJCZFOKXGO-UHFFFAOYSA-N 470.272 4.356 0 1 JIAF COc1cc2c(c(Br)c1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C 28647495 FTUCKVYWXINSAK-NSHDSACASA-N 485.172 4.392 0 1 JIAF in-vivo CC[C@@H](C)[C@@]1(C(=O)N/C=C\c2c[nH]c3cc(Br)c(Br)cc23)N=C(C)C(=O)N1 38661945 YXUCLKRAMXJKSG-PKQIKLDXSA-N 496.203 4.113 0 1 JIAF COc1ccc2c(c1)/C(=C\c1cccc(/C=C3/C(=O)N(C)c4ccc(OC)cc43)n1)C(=O)N2C 40916092 VMTCZJLCXVYYHX-FWSOMWAYSA-N 453.498 4.133 0 1 JIAF CCn1cc(-c2cnc(N3CCC(C(C)(C)O)CC3)c(C)c2)c2cc(OC)c(OC)cc2c1=O 43203204 UOGNKSMEJUKYIC-UHFFFAOYSA-N 465.594 4.396 0 1 JIAF CN(Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 45253512 ALMUAFMBTQXABU-SANMLTNESA-N 497.546 4.314 0 1 JIAF Cc1ccc(NC(=O)c2ccc(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCNCC3)c2)nn1 72317207 SEUPGAKGRSBRCW-UHFFFAOYSA-N 485.592 4.190 0 1 JIAF CCNc1nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2cc(OC)c(OC)cc12 82132178 UUWCTMSPHULAIL-UHFFFAOYSA-N 461.488 4.424 0 1 JIAF COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 82156319 OVUOEIDUATYWDY-OBGMXFBLSA-N 484.478 4.275 0 1 JIAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cccc(Cl)c1)C3 82196274 SGMLBZMQEOJXNM-UHFFFAOYSA-N 466.891 4.337 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 82197965 YXECCRBQLVTCOF-YJMJHSEASA-N 452.570 4.070 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C)C[C@@H]1C 95688548 JEYMQXVPUHGLIB-HKARXFIJSA-N 489.016 4.420 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95691763 CVHVMLMNHJNHLJ-LGVUCKNBSA-N 493.648 4.084 0 1 JIAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO 95868908 QRIFYYIOWYYXRO-NBHGPNQESA-N 482.412 4.363 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95874080 SJEAFXSKFWOEOQ-ZNZIZOMTSA-N 460.553 4.344 0 1 JIAF CN(c1ccccc1CNc1cccn2nc(Nc3ccc4cnccc4c3)nc12)S(C)(=O)=O 96169720 NOYVLHBXTITZDL-UHFFFAOYSA-N 473.562 4.029 0 1 JIAF Cc1cc(Cc2cccc(Br)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1 96271793 IPCAAUNXJQAOBP-UHFFFAOYSA-N 491.183 4.306 0 1 JIAF CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCc1nc2cc(C(=O)NCCOCCO)ccc2n1Cc1ccco1 96913781 RVNATIKDYXTBCT-ROSOWXQZSA-N 497.636 4.394 0 1 JIAF Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCN(C(C)C)CC4)n3)ccc12 103175418 IJZRSZHKVXSZOY-UHFFFAOYSA-N 472.549 4.353 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3ccccc3O)cc2)CC1)[C@@H]1CCc2nc(N)sc2C1 103253151 LZNAQHMBOAXWGP-HSZRJFAPSA-N 491.705 4.489 0 1 JIAF COc1cc2c(Nc3ccc(C)c(Br)c3)ncnc2cc1OC[C@@H]1CN(C)CCO1 114822044 ZIKUMDQTYYWCRD-INIZCTEOSA-N 473.371 4.162 0 1 JIAF O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3)C2)CC1 114831314 IELMEWDEEVUWLT-UHFFFAOYSA-N 482.559 4.052 0 1 JIAF O=C(O)[C@@H]1[C@H]2CN(c3ccc(C(=O)N4CC[C@H](c5cccnc5)C4)c(SC4CCCCC4)n3)C[C@H]21 142632937 HEAOWUYQOYGPJY-YZZIRNTPSA-N 492.645 4.298 0 1 JIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 197896205 KPSWJGSEHDRZKW-LLGBQNBKSA-N 482.646 4.077 0 1 JIAF CC1(C)CCc2cccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)c2O1 203822194 JJHUPQVQOKRLAI-UHFFFAOYSA-N 450.535 4.480 0 1 JIAF CCN(CCN(C)C)C(=O)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1 205522799 JEWWNAXPBDGDCS-UHFFFAOYSA-N 485.510 4.131 0 1 JIAF CCN(CC)CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1 299840897 WPHKXBQJXHEIBX-UHFFFAOYSA-N 454.962 4.241 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc2c(c1)OCCO2 586949941 IHDZIIMAZFAKOY-UHFFFAOYSA-N 487.440 4.123 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2c1 587021093 JIQBOWRODONLOF-UHFFFAOYSA-N 476.587 4.742 0 1 JIAF O=C(O)Cn1cc(I)c(-c2nc3cc(Sc4ccccc4)ccc3[nH]2)n1 587186433 WJDVQMNIGKJMSM-UHFFFAOYSA-N 476.299 4.267 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@@H]1c1ccc(O)cc1 587475890 BBAVLFNSNUWMDO-SXOMAYOGSA-N 476.481 4.485 0 1 JIAF CN(C)C(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587540898 CBQGLYJUDBNKNS-ZJSXRUAMSA-N 453.878 4.216 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587705624 ZCRQXCHFBXBSRG-BIBXISHDSA-N 454.723 4.417 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3OC[C@@H]1C 587738023 JHAJYMMODXYTBQ-IMXIGIQMSA-N 495.295 4.214 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(C)C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587795632 RTBKUZILBMDVMT-PSLXWICFSA-N 478.358 4.285 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cn1 587872632 PAIREOHHPDODNN-IRXDYDNUSA-N 458.559 4.139 0 1 JIAF CCOc1ccc(C(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(Cl)cc32)cc1Cl 618006361 WEJHXMAKCJFSFJ-UHFFFAOYSA-N 473.312 4.393 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cccc3ccccc23)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962625338 LYSNCBCDDBRUHX-KWMCUTETSA-N 461.558 4.499 0 1 JIAF CC(=O)OC[C@@]1(c2ccc(F)cc2F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192864 PKWPVTOGORTIKD-MJGOQNOKSA-N 463.786 4.043 0 1 JIAF COc1ccc([C@]2(CCCC3OCC(C)(C)CO3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963491342 MFKADOZNPAAYFA-IDISGSTGSA-N 469.578 4.121 0 1 JIAF CCOC(=O)c1ccc([C@]2(CCc3ccc(OC)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963505359 ABEVNWQWDYTMRC-SVEHJYQDSA-N 489.568 4.361 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(Cc2cocn2)CC1 1772620455 MKRBOYZINNNZHF-UHFFFAOYSA-N 483.450 4.387 0 1 JIAF CCOC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1 1772625987 LHDNLQKQBSMXMU-UHFFFAOYSA-N 492.557 4.313 0 1 JIAF COc1cccc([C@@H](NC(=O)C2CCN(CCCOc3ccccc3)CC2)c2ccccn2)c1 61895886 KEQZHWITOLDNNQ-HHHXNRCGSA-N 459.590 4.477 0 3 JIAF COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)S(=O)(=O)[C@H]2c2ccccc2)cc1 1861068 JRHJTPWWTQGTOM-WALVNQSHSA-N 495.553 4.222 0 1 JIAF Cc1nc2ccn(Cc3cccnc3)c(=O)c2cc1C(=O)Nc1ccc(OC(F)(F)F)cc1 8605625 BVXMNKFIWRISQG-UHFFFAOYSA-N 454.408 4.299 0 1 JIAF CCN(CC)CCCNc1cccc(F)c1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964566 USNQCLRFZWXCKB-UHFFFAOYSA-N 477.602 4.347 0 1 JIAF C[C@H](S[C@@H](CCc1ccccc1)C(=O)O)C(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1 28755952 OEUZNIJCYHEODP-GFUAKSBTSA-N 469.603 4.492 0 1 JIAF N=C(N)c1ccc2[nH]c(-c3cc(CC(N)=O)cc(Br)c3O)c(Cc3ccccc3)c2c1 29472995 QAKFODQDXWPAJO-UHFFFAOYSA-N 477.362 4.206 0 1 JIAF COc1ccc(S(=O)(=O)n2ccc3cc(Br)ccc32)cc1NC1CCN(C)CC1 35262116 ZDTUOFWSKRLYPF-UHFFFAOYSA-N 478.412 4.156 0 1 JIAF C[C@H](Nc1c(-c2ccc(OCCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F 40576465 KUPGUXGPNHKBCS-NSHDSACASA-N 460.863 4.277 0 1 JIAF CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1 40918812 DKAWHIIOBKBSBI-UHFFFAOYSA-N 458.514 4.173 0 1 JIAF Cc1cccc2c1[C@@H](C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O 68196749 NARGIHUYNYFIGB-QFIPXVFZSA-N 469.463 4.345 0 1 JIAF COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1 73138927 FAHCBYJKBBACKL-RLWLMLJZSA-N 492.994 4.186 0 1 JIAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCc3cccs3)c2cc1OC 82125105 WCTRXDKYHRYGFN-HXUWFJFHSA-N 450.564 4.490 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)/C=C/c1ccccc1OCC 82199074 QIYZLRDKHUNWND-HPYXHBHTSA-N 474.642 4.208 0 1 JIAF O=C(NCCCCc1nc2nc(N3CCc4ccccc4C3)ccc2[nH]c1=O)OCc1ccccc1 82231718 WIUWUNJSXHJOLX-UHFFFAOYSA-N 483.572 4.130 0 1 JIAF O=C(O)[C@@H]1Cc2c(ncn2CCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 84525203 STKVKKUTLLYKNG-SANMLTNESA-N 465.553 4.296 0 1 JIAF Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1 95574349 HZMDOJYDKAZVJW-GOTSBHOMSA-N 462.598 4.268 0 1 JIAF CCC[C@H](Nc1ccc(-n2cc(-c3ccccn3)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170568 VHRAVAIWHJGFEA-DEOSSOPVSA-N 484.560 4.487 0 1 JIAF CCOC(=O)c1ccc(CC(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)cc1 96177832 IVFKGHAOMGLNQJ-NRFANRHFSA-N 499.575 4.031 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2 143025398 FEOKKGQJBCJAOC-UHFFFAOYSA-N 481.604 4.147 0 1 JIAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@H](C)CN(C(C)=O)CC3)ncc1Cl 169345238 IBUOCLLDDGZTCA-OAHLLOKOSA-N 478.984 4.485 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@@H](CNC(=O)CNC(=O)CCCCC2CCCCC2)[C@H]2CC[C@H]1O2 195266429 DZRVXKRLDRZCHP-KWFAQIRYSA-N 476.658 4.354 0 1 JIAF c1cc2cc(-c3cnc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)nc3)[nH]c2cc1C1=NCCCN1 206954602 KTPYMCWKRWRPDM-UHFFFAOYSA-N 474.572 4.253 0 1 JIAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 299877304 HAFNSQYPNBULPS-BAURHKQJSA-N 494.632 4.040 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299883654 RRSYBRGERYEOAB-SNNUYEQHSA-N 478.633 4.459 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)cc(C(=O)O)c4[nH]2)cn3C2CC2)C1 587173431 VHYMTRXIGRLRPE-AWEZNQCLSA-N 493.514 4.174 0 1 JIAF CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCCN1CCOCC1 587518114 AXKYTRCICPJNBL-RUZDIDTESA-N 451.563 4.382 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(Br)cc(F)cc12 587731832 LFYSLUKOXRWJSB-BWKAKNAASA-N 458.100 4.220 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587760193 JNFMKVBELCEMTD-UAPZBGOMSA-N 454.384 4.014 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587802141 KDGPYOIBLCJCMB-VERVWZFWSA-N 461.331 4.419 0 1 JIAF COc1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1OCc1ccccn1 962660253 GGTWXIHLDPHPPR-LEAFIULHSA-N 469.541 4.405 0 1 JIAF O=C(OCc1ccccc1)N1CC[C@]2(CC[C@]23c2ccccc2C[C@@]2(C4CCC4)C(=O)NC(=O)N32)C1 962667130 MRNXKOBYZIOEMB-NLDZOOGBSA-N 485.584 4.351 0 1 JIAF O=C(O)c1cccc2c1CCN[C@]21C2=C(N=C3SCC(=O)N3[C@@H]2c2ccccc2F)c2ccccc21 963125278 SPKZUTRNYHOELB-LEAFIULHSA-N 497.551 4.324 0 1 JIAF COc1ccc(Br)nc1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191216 ZCKWXPKUZYFFNT-RISCZKNCSA-N 465.653 4.213 0 1 JIAF O=C(O)c1ccc2c(c1Cl)[C@]1(N[C@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccccc1C2=O 963231510 MUEOBLKYBYIYTC-IDISGSTGSA-N 484.895 4.022 0 1 JIAF O=C(C[C@@]1(C(F)(F)Br)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21)c1ccccc1 963238051 VHDQHLXAMJBJLD-WIYYLYMNSA-N 475.289 4.290 0 1 JIAF Cc1c(O)ccc2c1[C@H](c1ccc(OCc3ccccc3)c(Br)n1)N[C@H](C(=O)O)C2 963528490 SUTNKGURPSUCAO-UWJYYQICSA-N 469.335 4.125 0 1 JIAF CO[C@H]1C[C@@H](C(C)(C)C)O[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCC4)c3=O)c2C)C1 1772579910 VGPBTPMZOFDBDS-KURKYZTESA-N 460.575 4.050 0 1 JIAF C[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(Cl)c12)C(=O)NCCF 1772602875 OZXOECZAZHEPSP-GFCCVEGCSA-N 497.955 4.378 0 1 JIAF COc1ccc(CSc2nc3nc(C)cc(Nc4ccc(N5CCN(C)CC5)cc4)n3n2)cc1 1857542798 UOQSTKFYMMIGQG-UHFFFAOYSA-N 475.622 4.229 0 1 JIAF CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-n3ccc4c(Br)ccnc43)cc2)C1=O 1857551099 ZHIDWEDSQDSXBK-GZTJUZNOSA-N 486.347 4.387 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)C[C@H]3Cc3ccccc3)cc2c1 1857557946 JJTPZWFAAREOAO-HSZRJFAPSA-N 453.542 4.272 0 1 JIAF C=CC(C)=CC[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@H](OC(=O)CCC)C[C@@H]21)[C@H](OC)O[C@H]3OC(C)=O 2356756461 HYYVVSPRNZXNBO-JCNIKMESSA-N 476.610 4.452 0 1 JIAF CCOc1ccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 2003432 AOTNQNFFXCDFHA-NRFANRHFSA-N 468.594 4.034 0 1 JIAF COc1ccc2c(c1)[C@H](NC(=O)CCCCN1CCN(c3ccccc3OC)CC1)CCC2 13586519 RJYZMXKTUIJLHV-XMMPIXPASA-N 451.611 4.190 0 1 JIAF CSc1cccc(NC(=O)N[C@H]2CCN3C(=O)N(c4cccc(SC)c4)C(=O)[C@H]3C2)c1 25180993 IYRYRUVNMCTFEH-HNAYVOBHSA-N 456.593 4.252 0 1 JIAF biogenic O=c1cc(-c2ccccc2)oc2cc(OC[C@H](O)CN3CCN(c4ccccc4)CC3)ccc12 29559788 QVEXQBOTVYBQEK-HSZRJFAPSA-N 456.542 4.022 0 1 JIAF Cc1onc2c(=O)n(CCCN3CCN(c4cccc(Cl)c4)CC3)nc(-c3cccs3)c12 35080190 BGTCESYXGIIHMP-UHFFFAOYSA-N 469.998 4.287 0 1 JIAF CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1 40879460 MTSRJJUOIYINNP-INIZCTEOSA-N 468.498 4.424 0 1 JIAF in-vivo O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N[C@H](CO)c1ccccc1 43065845 SABBBCPABFDZNM-XMMPIXPASA-N 486.538 4.493 0 1 JIAF CC[C@H](C)[C@H](C(=O)OC)N1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O 72137701 IORKIIQWKKANOR-ORAYPTAESA-N 468.369 4.333 0 1 JIAF C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC=C2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C 73370997 PLBUADNCCRCBSN-VAJHLULJSA-N 492.741 4.442 0 1 JIAF COc1cc(-c2nc(NCCc3cccc(F)c3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143899 ZZCVIVSBZMAFQW-UHFFFAOYSA-N 480.540 4.199 0 1 JIAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccccc1Cl)C3 82196027 OUNQQUKESVNWGH-UHFFFAOYSA-N 466.891 4.337 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82198019 HHKOCUXSPQHZQB-HRNNMHKYSA-N 482.621 4.402 0 1 JIAF O=C(NCCO)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82210656 FFBCFOMDCPJNFN-RPBOFIJWSA-N 456.627 4.023 0 1 JIAF C[C@@H](NC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl 84688791 OMMPZQKKITXHSS-CYBMUJFWSA-N 490.366 4.499 0 1 JIAF COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2Br)CC[C@H](N(C)C)C1 95557122 GHYXXJSJUIIYOB-AWEZNQCLSA-N 463.397 4.068 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@H](OC)CN(C)C2=O 95681087 KSGMCQNGSPAWRQ-BVFVYWQFSA-N 497.636 4.050 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N[C@H]3CO)cc1 95877378 CZOIXFMISSBIJL-OPXMRZJTSA-N 452.551 4.339 0 1 JIAF COc1ccccc1CN1CC[C@H]2[C@@H](CO)Nc3ccc(-c4cccc(C(=O)N(C)C)c4)cc3[C@H]21 95877553 AWGUIZXCDBAZSO-AQHOXQCLSA-N 471.601 4.414 0 1 JIAF C[C@@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@H]1O 96177786 XEPNJCKLKYNLFS-NAZGNQDKSA-N 456.464 4.222 0 1 JIAF CC(C)(C)n1nnnc1[C@H](Nc1ccccc1)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1 96909686 JYLFAMSMCZCKBA-PKTZIBPZSA-N 453.550 4.484 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 104550922 GZLNHHRFLHMNJK-OPKJJQJASA-N 486.653 4.291 0 1 JIAF C[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CO[C@@](C)(C(F)(F)F)C(N)=N1 113655991 YGNDEESWZOXXLA-ZWKOTPCHSA-N 471.277 4.020 0 1 JIAF Cc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1 118906405 IFFQMYNBTIKRNQ-HHHXNRCGSA-N 467.617 4.310 0 1 JIAF COc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3nnc(C)c-3c2N)c1 137508376 QKPHGTVUYZIVMT-UHFFFAOYSA-N 454.943 4.051 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)Cc1noc3ccccc13)CC2 143897586 FXNJBJUUWGJBTB-UHFFFAOYSA-N 474.488 4.397 0 1 JIAF Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)CCO)nc2c1 144165939 NKYVJKPVWKBETD-UHFFFAOYSA-N 459.525 4.370 0 1 JIAF CC1CCN(c2nc(C(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 145929658 KWIVOFFHASKQDZ-HNNXBMFYSA-N 498.571 4.186 0 1 JIAF COCCOCC(C)(C)NC(=O)c1ccc(N2CC(F)(F)C2)c(-c2cccc(Cl)c2)n1 207733809 KFLVXDWUNBIPBE-UHFFFAOYSA-N 453.917 4.029 0 1 JIAF Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4)cn3n2)c1C1CCNCC1 220049719 DTTHZDDAWAQTFO-UHFFFAOYSA-N 496.550 4.050 0 1 JIAF CNC(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220346099 JJKMRBIJLDHSLX-UHFFFAOYSA-N 459.529 4.290 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299878423 JBHLWUKDAYFHQZ-IEZKXTBUSA-N 499.564 4.476 0 1 JIAF Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccccc3)N2)cc1 473097069 CUUQIXQBMUAMLK-QKDODKLFSA-N 464.613 4.000 0 1 JIAF Cc1cc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Br 586941021 BQMGHPDFVUQWTH-UHFFFAOYSA-N 473.396 4.332 0 1 JIAF Cc1c(Br)cnc2[nH]c(-c3sccc3S(=O)(=O)NCc3cccs3)nc12 586946342 VKMZCXKCMSTVRN-UHFFFAOYSA-N 469.411 4.297 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cnn5cccc(Br)c45)[nH]c3c2)cc1 587006450 KEUSORCSBPFSFL-UHFFFAOYSA-N 498.362 4.450 0 1 JIAF O=c1c(-c2nc3c(Br)nccc3[nH]2)cc(Br)cn1Cc1ccccc1 587006836 QDLDWGJBWQZLJJ-UHFFFAOYSA-N 460.129 4.360 0 1 JIAF O=C(N[C@H](c1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccccc1 587222144 YHXBLQQYDCAGFZ-HXUWFJFHSA-N 450.502 4.142 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)c(F)c1)[C@@H](C2)C3=O 587425253 ATJRBWQJDOXYKU-UUOWRZLLSA-N 456.466 4.068 0 1 JIAF COc1ccc(CN2C(=O)C[C@]3(C=C2C)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1OC 587583518 SQRXYBHCLYJOJD-NAKRPHOHSA-N 487.508 4.446 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587599077 ZEYKLENKOLBNKJ-NDIWIEOSSA-N 483.517 4.055 0 1 JIAF Cc1cc(C)cc(N2C=C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)O)=N2)c1 587770171 PLMKEWHGSIEBQW-RCDICMHDSA-N 458.331 4.409 0 1 JIAF COc1ccc(OC)c([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587808716 QOPVBOWZGZDDJR-QKVFXAPYSA-N 452.320 4.248 0 1 JIAF Cc1c([C@]2(C(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)sc2ccccc12 962707198 KMVSYHZSUSPMNW-FOIQADDNSA-N 453.413 4.295 0 1 JIAF NC(=O)N1CCc2sccc2[C@@]12c1cccc(N)c1C(=O)c1cccc(NC(=O)c3ccccc3)c12 962710011 LAXZSMKIMZSVCT-NDEPHWFRSA-N 494.576 4.356 0 1 JIAF CCOc1cc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)ccc1OC(C)=O 963139640 LVSRFOLDQHIPID-MHZLTWQESA-N 490.556 4.398 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(c1ccc(N3CCOC3=O)cc1)N(C(=O)c1ccccc1N)CC2 963144106 RJDOUYSEPLAWCH-NDEPHWFRSA-N 487.556 4.205 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1c(N)cc(F)cc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963816633 GCRYICLIBORNOL-VWLOTQADSA-N 491.494 4.403 0 1 JIAF CC(=O)N[C@H]1C[C@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772622606 LSVDAUWUFSKXFT-UGKGYDQZSA-N 465.937 4.206 0 1 JIAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(OC4CCCC4)cc3)nn21 1772635320 GQIUCZODBZCWCR-JOCHJYFZSA-N 471.561 4.500 0 1 JIAF NC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1 1772658156 WGZPWELCTNNKKV-OAHLLOKOSA-N 457.456 4.080 0 1 JIAF CC(C)c1cc(NS(=O)(=O)c2cccs2)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12 1857649993 FLPGFLRTDJBNCJ-UHFFFAOYSA-N 463.606 4.334 0 1 JIAF Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)c2c(N)ncnc21 1857773613 YYFYHSFBGCZACB-UHFFFAOYSA-N 486.885 4.417 0 1 JIAF Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)c1cnccn1 922477 JJXXNYGSBVXBNE-QHCPKHFHSA-N 481.000 4.005 0 3 JIAF O=C1NCN(c2ccccc2)C12CCN([C@H](c1cc3ccccc3o1)c1nnnn1C1CCCC1)CC2 72123068 UVDYCGJNHJWQEA-RUZDIDTESA-N 497.603 4.052 0 3 JIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO 95599668 VOXSBPZYOQLDDG-NQHRYMMQSA-N 470.541 4.194 0 3 JIAF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C 3977788 UWGRWFCLGQWKPR-VBNFLTJCSA-N 478.576 4.326 0 1 JIAF O=C(c1ccc(Br)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 9634140 YZZBCBSZVRMZDN-NRFANRHFSA-N 479.286 4.358 0 1 JIAF CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15970427 QRKHJFAPDSIYQQ-BFLUCZKCSA-N 486.616 4.085 0 1 JIAF biogenic COc1ccc(CN2CC(=O)N3[C@@H](c4ccc(C)cc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1OC 16043163 PXHPZGSWLMINKB-GIGWZHCTSA-N 495.579 4.379 0 1 JIAF biogenic CCC(=O)O[C@]1(C(=O)SCF)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 27202090 MHRVZFBLJKKOKP-PMVQAWMESA-N 468.562 4.092 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(-c3ccccc3)o1)C2 28262163 FAVYTWZYDXUQNJ-GBBCLITESA-N 483.568 4.133 0 1 JIAF O[C@@H](COc1ccccc1)CN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1 29563552 OYFRNQIVLIRDSN-XMMPIXPASA-N 456.590 4.401 0 1 JIAF Brc1ccc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1 40953564 CDLABKJCYUMROI-UHFFFAOYSA-N 467.367 4.377 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2cc(O)cc(O)c2)cs1 82193946 BTTPLTMRZPRNAR-YWZLYKJASA-N 457.600 4.300 0 1 JIAF CCC1(O)CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1 84596146 YYAGULWMROZPSR-UHFFFAOYSA-N 454.958 4.350 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1 95714868 DASFEMRUKZAWRC-RLSLOFABSA-N 479.621 4.007 0 1 JIAF CCn1nc(C)cc1CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168460176 USZVEXKAIBRPLA-CIAFKFPVSA-N 497.437 4.100 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CCC2)CC[C@]341 169365587 UBWFIYNSACRSOO-BIXRANMRSA-N 489.656 4.117 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3OCC(F)F)C2)cc1 169709843 RMXVAZNBIWSMBD-KBXCAEBGSA-N 485.478 4.224 0 1 JIAF C/C(=C\Cn1cnc2c1c(=N)[n+](C)cn2C)CC[C@@]1(C)[C@H](C)CC[C@]2(O)[C@@H]1CCCC2(C)C 238741192 HVXXSPFRDHONRS-SCWOSNGDSA-N 454.683 4.399 0 1 JIAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1)c1cccnc1 253675928 KYNADVPWOIATEI-XUTJKUGGSA-N 496.599 4.150 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@H](C)N2CCSCC2)[C@@H]1c1ccccc1 253779010 LIIJRQRLWNVHMV-RKLBZIAJSA-N 482.646 4.306 0 1 JIAF Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](Nc2ccc(C(F)(F)F)cn2)C3)n1 473171500 YYFFAJLMBSVNDT-SZMVWBNQSA-N 454.456 4.118 0 1 JIAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(Oc4ccccc4)cc3[nH]2)cc1 586940153 LJFYBGRCIKOTIE-DEOSSOPVSA-N 490.585 4.306 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OCCO4)C[C@@H](C)O1 586967772 DNHYJBTWERGKFE-GASCZTMLSA-N 463.563 4.183 0 1 JIAF Cc1c(Br)cc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2c1C 587120832 HSSTWWJUWMCXJQ-UHFFFAOYSA-N 468.277 4.366 0 1 JIAF Oc1nncc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c12 587120979 LUYAHLPEMDNJCF-UHFFFAOYSA-N 476.216 4.217 0 1 JIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc6nc(O)[nH]c6cc5[nH]4)c3n2)cnn1C 587130821 XGYTUCCKMWWBFL-UHFFFAOYSA-N 489.490 4.462 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336767 AMYFAFALVGMKSX-LBNVMWSVSA-N 487.483 4.410 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@@]1(CO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338385 NZEBXMPMNRWOPM-QGDZQMKYSA-N 469.509 4.429 0 1 JIAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369389 GWHBNPVWOMUYJW-LLUPRIMMSA-N 460.523 4.343 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(=O)NC2CC2)(c2ccc(Cl)cc2)N1 587696168 DBWCYRORSQXFRQ-YTEVENLXSA-N 479.777 4.257 0 1 JIAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587761160 SRMJKOHQWGZZDS-NPMABZOXSA-N 489.341 4.303 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802243 QOIAUOFQUMFYDF-PSLXWICFSA-N 478.358 4.287 0 1 JIAF COC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802577 NCPAEINDUGDJPH-VERVWZFWSA-N 459.315 4.245 0 1 JIAF CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N2NC=NC2=N1 653764433 GMCVQOYSTXPATO-AREMUKBSSA-N 488.555 4.415 0 1 JIAF COc1cc(OC)cc([C@@]2(c3ccc(C)nc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962765887 OAUKUQUDDYNLIA-ISKFKSNPSA-N 456.464 4.345 0 1 JIAF COc1cc([C@H]2NCCc3nc4ccccn4c32)ccc1Cn1nc(C)c(Br)c1C 962989447 QBJAFBDXWUZBPQ-JOCHJYFZSA-N 466.383 4.202 0 1 JIAF Cc1cccc2c1[C@H](c1cnn(C)c1C(F)(F)F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963854032 LYTNEJDNAIOUPF-KDOFPFPSSA-N 453.461 4.473 0 1 JIAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2)cc1 1857561669 XWMBNHQWCOHJQH-UHFFFAOYSA-N 484.670 4.334 0 1 JIAF CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cnn(C)c3n2)c1 1911570840 RCOZVFHWELUVLR-UHFFFAOYSA-N 482.548 4.067 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)c1ccccc1C(=O)N2C 1911576791 NGSRRJBACKDZHY-UHFFFAOYSA-N 499.619 4.261 0 1 JIAF Nc1ccccc1NC(=O)CCCCNC(=O)c1cc(Cc2nnc(O)c3ccccc23)ccc1F 1911583070 UPOBHYAWQQUJIE-UHFFFAOYSA-N 487.535 4.186 0 1 JIAF CC=C1[C@H]2C=C(C)C[C@@]1(N[C@@H]1OCC3=C4CC(C)(C)[C@H](O)[C@@H]4[C@@H](C)CC[C@]31O)c1ccc(O)nc1C2 2356722751 OYEWBWVWUDMBPW-KWSFHAFPSA-N 492.660 4.262 0 1 JIAF COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3sc4ccccc4c32)cc1 8603833 SVOWKUDPNXGKTL-UHFFFAOYSA-N 485.565 4.268 0 1 JIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@@H](C)C(=O)Nc3ccc(OC)c(OC)c3)c21 8605240 DDYLVWOLYXAMQI-KRWDZBQOSA-N 460.534 4.410 0 1 JIAF CNC(=O)Nc1cccc(CN2C(=O)[C@@H](NC(=O)Nc3ccccc3)CCc3ccccc32)c1 13798696 YLKRGDVISIWCKG-QFIPXVFZSA-N 457.534 4.108 0 1 JIAF CCN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(C)cc4)cn23)CC1 20490296 NNUWDAANJYYOGA-UHFFFAOYSA-N 461.635 4.282 0 1 JIAF CC(C)(N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 29464386 DCXMHTLUDPWLCI-HSZRJFAPSA-N 475.658 4.173 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)c(C)c1 36382620 JQQQRVVUYZXZSM-UHFFFAOYSA-N 464.616 4.486 0 1 JIAF CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2ccccc2)C1 45338018 KMSVWMVTLQDFRV-DSITVLBTSA-N 488.673 4.080 0 1 JIAF Cc1nc2nc(C(=O)N(C)Cc3ccncc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58563598 HDHQMFMRHMYKAS-UHFFFAOYSA-N 455.349 4.137 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1CCCC1 72117107 WATQTFPDSMIPCW-NRFANRHFSA-N 452.624 4.325 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CCN(C(=O)C2CC2)CC1 95867434 JFBPDRYFHHQNNH-RUZDIDTESA-N 473.617 4.006 0 1 JIAF Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)c2ccsc2n1 100626215 QCFKCKIUFCQBBX-XLIONFOSSA-N 458.591 4.480 0 1 JIAF O=Nc1cnc(Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)nc1OCC1CCCCC1 103191999 XCBJCPRTHXKIAE-GOSISDBHSA-N 475.571 4.035 0 1 JIAF O=C(CO)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)CC12CC3CC(CC(C3)C1)C2 117297950 KOXLVSIGOATYEP-QOPXIZCOSA-N 452.639 4.140 0 1 JIAF Fc1ccc(-c2csc3ncnc(N4CCC(COCCN5CCOCC5)CC4)c23)cc1 146411293 LLVQGUMUAHSBRM-UHFFFAOYSA-N 456.587 4.063 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1N1CCOCC1 169696508 COAXCSXMJAQMPD-GOTSBHOMSA-N 489.597 4.145 0 1 JIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)c(OCC)c2)c1 169707312 ZKACVRWPBUCYOO-SFHVURJKSA-N 450.514 4.104 0 1 JIAF CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c3c(=O)[nH]ccc23)c1 219676832 RWDOZZPKEZJESZ-UHFFFAOYSA-N 459.474 4.366 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccccc3OC(F)(F)F)cc2[nH]1 226176287 ITCWNDUWOGAMAG-HSZRJFAPSA-N 498.417 4.494 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c(OC)c1 299881355 NWJUBPOJNXWPSX-AHKZPQOWSA-N 473.573 4.438 0 1 JIAF COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3Cl)CCO4)CC2)ccn1 473136360 QHOYBSRZOHYXHP-UHFFFAOYSA-N 452.946 4.145 0 1 JIAF COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 584905156 RQFUKBAHMUVXDA-UHFFFAOYSA-N 460.578 4.434 0 1 JIAF in-vitro CC(C)n1c(-c2nc3cc(-n4cnnn4)ccc3[nH]2)cc(Br)c1Br 587004912 CZJSEGGJSHGZQL-UHFFFAOYSA-N 451.126 4.113 0 1 JIAF CCOC(=O)[C@]1(c2nc3ccccc3n2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342315 MUWZJXCZNFOJOF-GJZUVCINSA-N 460.461 4.236 0 1 JIAF O=C(O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344932 OGCIKTFDZBCDAH-WFIHMLKPSA-N 461.489 4.236 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587518240 DDMJNCPWJWJBNC-SPLNXRLRSA-N 455.551 4.230 0 1 JIAF C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577323 KBIJWRMKTRVDBN-LVARUYSCSA-N 469.534 4.432 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587730142 ISJYFPNSFPBVEI-GTJPDFRWSA-N 452.295 4.027 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587742415 REGQKAMQYSARAY-MAJMYSBHSA-N 461.375 4.375 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587744767 SSOZEXOHKDFVCA-TZFGQJNGSA-N 450.308 4.120 0 1 JIAF COC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587802553 MWXSFVUHTQADGS-VERVWZFWSA-N 459.315 4.245 0 1 JIAF COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](c4c(C)noc4C)SC(=N)N3)c2)cn1 653859653 IFMZPRCGPCQBAP-AOMKIAJQSA-N 488.520 4.238 0 1 JIAF COc1cc2c(cc1OC)[C@@](CC1OCCO1)(c1ccc(Br)cc1)N(C)[C@H](C)C2 962570995 OGJLYNOMZGAEDE-IQMFZBJNSA-N 462.384 4.349 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1ccc(Oc3cc(-n4cccn4)ncn3)cc1)N(C)[C@H](C)C2 962639652 QONCGBCEICKPNW-NSYGIPOTSA-N 457.534 4.438 0 1 JIAF C[C@@]1(Cn2cnc3sc4c(c3c2=O)CCCCC4)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962713009 OXJWNKGIBHCTTK-SBUREZEXSA-N 475.536 4.288 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176221 HPUSHXRBMMSDJO-KJKKEZGBSA-N 474.907 4.430 0 1 JIAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1cccnc1 1772603028 OWNNKPRXFVCNAN-XGAFWQRZSA-N 486.613 4.469 0 1 JIAF Cn1c(CNc2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)nnc1-c1ccncc1 1772635125 RLCLKOKLWUPURE-UHFFFAOYSA-N 466.467 4.438 0 1 JIAF CCOC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=C[C@H](C)C[C@H](OC(=O)[C@@H](C)CC)[C@H]21 2356409096 YPDQYNBXUIFKKK-KDGDUJFASA-N 450.616 4.194 0 1 JIAF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)CCC(OC)OC)c3O)O2)ccc1O 2356555195 LIQVLGJAXCTOFK-FQEVSTJZSA-N 458.507 4.406 0 1 JIAF CC(=CCC[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)CO 2356615812 LCDLXSRJFJBHFD-BVCMAEDNSA-N 492.741 4.444 0 1 JIAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61907110 PBEQSTYLWILBKU-HHHXNRCGSA-N 476.598 4.013 0 3 JIAF CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C 61959588 LKJRMRKJBGSGKG-SSYAZSBWSA-N 499.361 4.228 0 3 JIAF CCOC(=O)C1CCN(C(=O)C(C)(C)NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1 149445303 FLLMXFQHYNUDRR-UHFFFAOYSA-N 463.884 4.061 0 3 JIAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)c(OC)c1OC 775076 COBKMQYDTRCLTE-KDOFPFPSSA-N 472.513 4.310 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCOc1ccccc1 4296773 ZXIDJBVFXAEYCG-BDYUSTAISA-N 490.556 4.390 0 1 JIAF CCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1 13472341 APLSVTYFWKNRKK-UHFFFAOYSA-N 456.388 4.417 0 1 JIAF O=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 13493123 RISQKYKOQGWYDC-RUZDIDTESA-N 466.449 4.454 0 1 JIAF C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 13582110 KZXZJLDTHHTPQW-CBHFXPLJSA-N 458.661 4.213 0 1 JIAF O=C1c2ccccc2S(=O)(=O)N1COP(=O)(OCc1ccccc1)OCc1ccccc1 13602811 UJMDCPGCQBRYQZ-UHFFFAOYSA-N 473.443 4.347 0 1 JIAF COc1cc(CCNCc2ccc(I)cc2)c(OC)cc1Br 13737383 BUIFHBHRASKRDP-UHFFFAOYSA-N 476.152 4.403 0 1 JIAF COC(=O)C[C@@]1(C(=O)Nc2ccc(-c3cccc(C)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1 13799254 ZQXFXKCGLPBESS-HHHXNRCGSA-N 470.529 4.011 0 1 JIAF CCC(C)(C)C(=O)O[C@@H]1[C@@H]2C(=C[C@H](C)[C@H]1[C@H](C)O)C=C[C@H](C)[C@@H]2CC[C@H]1C[C@@H](O)CC(=O)O1 27213486 UAZAZQMZBSKATJ-FEZSPPBUSA-N 462.627 4.193 0 1 JIAF Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@]4(C)[C@H](O)[C@@H]32)CC1 37242853 AQMMEIYJVYEMNA-VABHMMLNSA-N 459.030 4.055 0 1 JIAF biogenic CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCNC(=O)C3)ccc2C1 38149883 ISKBVCXTQANZNE-MHZLTWQESA-N 471.576 4.054 0 1 JIAF O=C(Oc1cccc(OC(=O)c2ccccc2O)c1OC(=O)c1ccccc1O)c1ccccc1O 49072169 VAKPTLFBKNTFLA-UHFFFAOYSA-N 486.432 4.461 0 1 JIAF Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)c1 66138613 MGGBJXRRTSWNMG-UHFFFAOYSA-N 479.646 4.114 0 1 JIAF COc1ccc(Oc2nc(NCc3cccc(F)c3)nc(N(CCO)Cc3ccccc3)n2)cc1 82066558 OHVYBYRZAGBMTM-UHFFFAOYSA-N 475.524 4.423 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C 95687479 OQFYOXMSAHGAGX-OSWQYVSFSA-N 485.600 4.294 0 1 JIAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H]1CO 95877592 VUNAXGILTXVIFK-NQHRYMMQSA-N 470.541 4.194 0 1 JIAF CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CCC2)c2sccc23)cc1 96271316 WKFIULKJEBDFDP-UHFFFAOYSA-N 463.535 4.496 0 1 JIAF COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4)sc3c2=O)nc1OC 103265012 WQCGQOGFMYLPHX-UHFFFAOYSA-N 488.978 4.105 0 1 JIAF CC[C@@H]1CCCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1 139599460 JPIRNUPNZHHMID-GHTZIAJQSA-N 477.609 4.187 0 1 JIAF COc1cccc2c1C[C@@H](NC(=O)Nc1cc(C(C)(C)C)cc([C@H](O)C(F)(F)F)c1OC)[C@H]2O 143038317 XMSRBSGLSUMOBX-PBEJRMEISA-N 482.499 4.377 0 1 JIAF COc1ccsc1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1 147778894 IRFBMLPFMDMXKG-LJQANCHMSA-N 461.591 4.398 0 1 JIAF CC(C)CCN1CCC(NC(=O)[C@H]2[C@H](C(=O)NCCc3ccc(Cl)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 168461815 UUWLNDTXRNCWBD-BKKFENPESA-N 498.111 4.454 0 1 JIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCN(C(C)C)CC4)cc3)oc2c1 169043211 MFCLDIOFEMLYNR-FQEVSTJZSA-N 489.620 4.150 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCO 169695245 LVIQIWFYDXOMFV-PKTZIBPZSA-N 463.555 4.285 0 1 JIAF C[C@H]1C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C(=O)N1CCc1ccc(F)cc1 222690920 JBDLBGFGXDNYBR-AWEZNQCLSA-N 465.352 4.467 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(F)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 299849369 LZVMJFSZBVBIQD-OTNCWRBYSA-N 450.441 4.280 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 299874551 BOKSVNLDZXKAFS-BPUDTRNYSA-N 452.913 4.291 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 299877443 HHKOCUXSPQHZQB-DNRSQYFGSA-N 482.621 4.402 0 1 JIAF O=C(O)c1cc(F)cc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c12 586954690 NJNLTLMIEOQTEC-UHFFFAOYSA-N 453.495 4.122 0 1 JIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 587154144 KKEOGGCRSBHOJR-UHFFFAOYSA-N 451.458 4.495 0 1 JIAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350574 ZYUSPNFIYCXRTM-PXDATVDWSA-N 487.524 4.259 0 1 JIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OC)c(CSc3nnnn3C)c1)CC2=O 587489589 CTNNRSCVCILIHW-QHCPKHFHSA-N 454.552 4.050 0 1 JIAF NC1CCN(CC[C@@]2(c3ccc(Cl)nc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587551979 LYWBRISRPZBDBC-BVAGGSTKSA-N 479.964 4.111 0 1 JIAF Cc1ccc(S(=O)(=O)n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587606875 IYJIQCJUOAEGHY-RCZVLFRGSA-N 461.495 4.442 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@H]2OC2CN(C(=O)OC(C)(C)C)C2)N1 587758677 CYXLLTOQXOJUII-PKQAIAMASA-N 455.368 4.116 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C(=O)Nc3ccccc32)N1C(=O)c1ccc(Cl)cc1 963021807 RMOLEEIPFVDELM-LVXARBLLSA-N 471.900 4.169 0 1 JIAF CCc1cccc2c1[C@]1(C(=O)N2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963916525 TXEPLAFKJGDION-DWXRJYCRSA-N 450.535 4.390 0 1 JIAF COc1cccc2c1CCN(Cc1ccc([C@H](C)NC(=O)c3sc(NC(C)=O)nc3C)cc1)C2 1772571369 RJOOMQCEQGXCMC-INIZCTEOSA-N 478.618 4.468 0 1 JIAF Cc1c(-c2ccc(N3CCC[C@@H]3C(=O)NC3CCOCC3)cc2)[nH]c2cc(F)cc(F)c2c1=O 1772610614 MHPPNCIYVIXFFL-JOCHJYFZSA-N 467.516 4.046 0 1 JIAF CC(C)Nc1cc(-n2ncc3cc(Cl)cnc32)ncc1C(=O)N[C@H]1CC[C@H](C(C)(C)O)CC1 1772640176 AHDXHBUFXYORTL-SAABIXHNSA-N 471.005 4.349 0 1 JIAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@H]3CNC(=O)O3)nc12 1857565751 JSJAHMYUGXMWOH-QGZVFWFLSA-N 475.578 4.351 0 1 JIAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)[C@@H]5C[C@H]5C4=O)sc23)c1C[C@H]1OCCN[C@@H]1C 1911586082 QANIPMSZUGTHAV-LXFFLYQHSA-N 496.032 4.349 0 1 JIAF CCCCC[C@H](C)[C@H](CC[C@@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC 2356770975 MUFBDUDXUKRSRU-QVGHQYEOSA-N 493.689 4.373 0 1 JIAF COc1cccc([C@@H](C(=O)NCc2ccccc2)N2CCN(c3ccccc3F)CC2)c1OC 95566875 FBQIDNHZBHLBSA-VWLOTQADSA-N 463.553 4.023 0 3 JIAF O[C@H](COc1cc(F)cc(F)c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198906227 ICFXYKWQRLCYHV-VWLOTQADSA-N 453.529 4.353 0 3 JIAF O=C(CCCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCC2)CC1 13725901 PFBKLDAFMQIPKA-UHFFFAOYSA-N 479.625 4.068 0 1 JIAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](CC(=O)O)c2ccccc2)n1 28469517 HJGARQWKJMFOJG-JOCHJYFZSA-N 462.502 4.077 0 1 JIAF Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=N[C@H]2NC(=O)c1cc2ccccc2[nH]1 29482719 OLLDQMTZEMTSCS-DEOSSOPVSA-N 450.477 4.476 0 1 JIAF CN(C)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc(C(=O)O)c1 40867326 OJTZAWYDEHUNFU-RDPSFJRHSA-N 481.980 4.472 0 1 JIAF COc1ccc(C(=O)Nc2ncc(C(=O)c3cccc(C(F)(F)F)c3)s2)cc1OCCO 43079543 VKQREXCKIKMRDI-UHFFFAOYSA-N 466.437 4.025 0 1 JIAF O=C1OC2(CCC(CNc3ccc(-c4cc(F)cc(F)c4)nn3)CC2)CN1c1cccnn1 43206703 MVPOCFZDEVKWFO-UHFFFAOYSA-N 452.465 4.210 0 1 JIAF O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccn1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 72114901 QNSSLCCAWQLCRK-YHIXANTKSA-N 460.959 4.028 0 1 JIAF CCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2OCC)n1 82069146 OYAMOSFKRGYYHY-HXUWFJFHSA-N 451.592 4.466 0 1 JIAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4Cl)c3)c2s1 82156846 FSADUXJHZQYIQE-QHCPKHFHSA-N 498.048 4.147 0 1 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)cc1 82220111 XGUGUUIELZWCAC-HYZYYIOASA-N 498.627 4.378 0 1 JIAF Cc1nc(N2CCC(C(=O)NC(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84635658 PUKCRVYBPKTZCS-UHFFFAOYSA-N 496.011 4.350 0 1 JIAF Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1OCc1ccc2ccccc2c1 84652213 ZRXZYZCEDMCVMJ-DEOSSOPVSA-N 456.498 4.132 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(CC2CC2)CC1 95796218 CDGTUDWAMCIDFX-RUZDIDTESA-N 491.607 4.259 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO 95877851 IJNNHZXVFHFABC-WYRQLCSISA-N 470.541 4.194 0 1 JIAF COc1cc(-c2nc(C(=O)Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1 114919598 XLFWXAAKVNJNFN-UHFFFAOYSA-N 456.428 4.256 0 1 JIAF COc1ccc(CNC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1 117514085 KSZRPNZKQXWNEQ-UHFFFAOYSA-N 470.451 4.358 0 1 JIAF O=C(CC1CCOCC1)N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167488251 OSZYSSJCRUHKKE-XMMPIXPASA-N 460.578 4.498 0 1 JIAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695255 ASVYEFAALCBOET-FGZHOGPDSA-N 476.529 4.255 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3ccc(Br)c(C)c3[nH]2)cc1OC 586976776 XTNMJTPNPHHBBB-HNNXBMFYSA-N 455.150 4.462 0 1 JIAF COC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1OC 587024620 BQGJBYWYCSMNTB-LZQZEXGQSA-N 453.564 4.495 0 1 JIAF COc1cc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1 587202507 DTPAGSJOKDTUBH-FQEVSTJZSA-N 460.490 4.068 0 1 JIAF CCCCN1C(=O)N[C@H](O)[C@@H](C2=Nc3ccccc3S[C@@H](c3cc(OC)ccc3OC)C2)C1=O 618016758 XHWWMBIKCFRQCP-DNVJHFABSA-N 483.590 4.300 0 1 JIAF COCOc1ccc([C@]2(c3ccccn3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962647107 UPKZUXQTWIGMNJ-WUFINQPMSA-N 469.541 4.003 0 1 JIAF CC(C)(C)OC(=O)N1CCN(C[C@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)CC1 962959313 RBJFWJYTGLRBBN-QHCPKHFHSA-N 483.575 4.125 0 1 JIAF O=C(Nc1cc(F)c(Cl)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 1772604098 FPOZIKVHNOFZAH-UHFFFAOYSA-N 485.723 4.198 0 1 JIAF O=C(O)C[C@H](Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1 1857595761 PJHLFOBDSFTTTO-FQEVSTJZSA-N 453.930 4.133 0 1 JIAF Cc1cc(NC(=O)COc2ccc3c(=O)ccoc3c2)cc(NC(=O)c2ccc(N(C)C)cc2)c1 1857621774 YBXUXILSOXZXLA-UHFFFAOYSA-N 471.513 4.437 0 1 JIAF O=S(=O)(O)[C@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(O[C@H](CO)c2ccccc2)cc1 2356827596 INGOYNLKYFIMMZ-ZONZVBGPSA-N 498.597 4.374 0 1 JIAF COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1 776192 LWBAEQVRHHMEKB-KOSHJBKYSA-N 467.610 4.026 0 1 JIAF O=c1[nH]c(NCCCN[C@@H]2CCNc3c(Cl)cc(Br)cc32)nc2ccccc12 4830986 ZIUQHDNJQSKCGQ-MRXNPFEDSA-N 462.779 4.288 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(C)c(Cl)c1)n2C 8608084 VMQJLQRQOFWRDW-UHFFFAOYSA-N 478.018 4.230 0 1 JIAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNC3CCCC3)c2=O)c1 13553297 FZFSCDONZGYLTG-QGZVFWFLSA-N 483.559 4.414 0 1 JIAF O=C1NCCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 22441357 HSNXEFAUYFXJAP-LADGPHEKSA-N 456.993 4.089 0 1 JIAF CCOC(=O)C[C@H]1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C 27986583 DNCXGWCKTFMSJI-MSOLQXFVSA-N 465.554 4.184 0 1 JIAF CNC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951816 VBXKSTHBDBMAQV-UHFFFAOYSA-N 455.421 4.019 0 1 JIAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(C(C)(C)C)cc1)CC2 29316950 MEKFOLBOAPXOCE-UHFFFAOYSA-N 452.639 4.493 0 1 JIAF C=Cc1cnc2c(c1)CCc1cc(C)cc(OC)c1[C@@H]2C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1 29551402 XCDDGFBYFVYUQD-LJAQVGFWSA-N 483.612 4.387 0 1 JIAF CC(C)CNC(=O)c1cnc(NCCCN2CCCC[C@@H]2C)nc1NCCc1ccccc1 45301860 ZKWOBNVANVQLGV-NRFANRHFSA-N 452.647 4.193 0 1 JIAF Cc1ccc(N2CCN(C[C@@H](O)COc3cccc4c3C(=O)[C@H](Cc3ccccc3)C4)CC2)c(C)c1 53151243 GRSVKUQNILOHQT-KAYWLYCHSA-N 484.640 4.463 0 1 JIAF COC(=O)C1=C(C)[C@@H](O)[C@@H](C)[C@@](C)(c2cc(OC)c(C)c(OC)c2COc2ccccc2)O1 66112545 ZWIMXBHOTBFAPZ-VPWUQYKFSA-N 456.535 4.281 0 1 JIAF CCS(=O)(=O)CNc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)OCC/C=C/CN(C)C2 73197796 HZRJYORBAMJSIQ-SNAWJCMRSA-N 493.633 4.462 0 1 JIAF CCNc1nc(NCCCNC(=O)c2cc3cccc(OC)c3o2)nc2cc(OC)c(OC)cc12 82118726 DIETWGWZLLJUNV-UHFFFAOYSA-N 479.537 4.066 0 1 JIAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)C1 82125291 AKFBRAVATGZCAI-QGZVFWFLSA-N 483.638 4.405 0 1 JIAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128820 FGWJOUDPEUHXAX-UHFFFAOYSA-N 485.588 4.334 0 1 JIAF O=C(NCCCN1CCCC1)c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 82180795 AYNBNLMQPIWZCL-VWNXMTODSA-N 455.643 4.197 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)CCc1ccccc1 82213940 ZXWZLMXLTLLNPE-PQYKBGLBSA-N 464.606 4.285 0 1 JIAF COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccccc1CO 84586526 FQVGPEAZSFNAFI-UHFFFAOYSA-N 463.968 4.101 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95692942 IOFIBAZLXDARLU-YPCDYVTLSA-N 481.637 4.084 0 1 JIAF CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO 95899049 FEKMHVLVYAIVTJ-QQMNAOGKSA-N 467.532 4.102 0 1 JIAF COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)nc(NCCO)n2)cc1OC 96921629 CSTWSTOIANEXDB-NXZHAISVSA-N 463.534 4.256 0 1 JIAF C[C@H]1CN(C(=O)[C@H]2CN(C3CCOCC3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 101337982 QHXVYERZGJLRLF-OJLMCXTGSA-N 498.614 4.161 0 1 JIAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]1c1cccc(Br)c1 102368029 TZFVDTOJNVFXCT-GPJWBVQASA-N 450.329 4.419 0 1 JIAF CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc(-c3nccs3)cc(-c3ccc(C)cc3F)c2)CC1 113760845 DATUCVPYWMDTBC-GOSISDBHSA-N 480.609 4.207 0 1 JIAF Cn1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccccc34)cn2)cn1 118820649 SXJQBWJPNSOKQV-UIOOFZCWSA-N 465.557 4.412 0 1 JIAF in-vitro CCN(CC)CC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 195093799 YDJACBDTHCTAMI-HKARXFIJSA-N 496.098 4.154 0 1 JIAF Cc1ccc(-n2nc(C3CCN(CC4CC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204760415 CBQSBTZCCSGXBH-UHFFFAOYSA-N 455.566 4.065 0 1 JIAF C[C@@H]1CN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)C[C@@H](C)O1 204965182 JEWZQZFYIBRIBC-IAGOWNOFSA-N 471.590 4.443 0 1 JIAF CCCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 238777349 UYJXITOMVPCXHI-PQUOLMMFSA-N 460.567 4.186 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253634861 URWDYRQKPWUVAP-OXHBQIKWSA-N 489.656 4.117 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@@](/C=C/CCCCc4ccccc4)(CO)C[C@H]4[C@@H](C2)N(C)CC[C@]314 254005539 FFDLMZVFAMECDN-XVDJRYRRSA-N 489.656 4.283 0 1 JIAF CN1CCC[C@@H]1COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 299874775 BXWXUTLXACRTGE-GGAORHGYSA-N 495.670 4.479 0 1 JIAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1csc(Cn2ccnc2)c1 473179087 LJWPEEQDLHTOKE-UHFFFAOYSA-N 474.571 4.119 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)CC1 586952306 IBCTXJZWDHVWTK-UHFFFAOYSA-N 454.312 4.263 0 1 JIAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587345462 POJFIRIDKGUOKV-JDRJUVJTSA-N 485.508 4.059 0 1 JIAF C[C@@]1(c2cccc(N3CCCS3(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587376669 PVRVJEMWBZYFOQ-NOZRDPDXSA-N 467.518 4.346 0 1 JIAF O=C1C[C@@H](c2cnc(N3CCN(CC(F)(F)F)CC3)s2)Oc2c1ccc1c2CCCC1 587497736 GHIVLWIELZSNOT-SFHVURJKSA-N 451.514 4.413 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543462 KNCJOUMJHJKOID-PXDATVDWSA-N 466.873 4.425 0 1 JIAF Nc1ncc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cc1C(=O)O 587578739 XJLFEEJIDOGVDY-QPPBQGQZSA-N 454.438 4.438 0 1 JIAF CCOC(=O)C[C@]1([C@H]2CCCN2C(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587231 LSXWMBZXROYQMX-SBQVMTCPSA-N 497.544 4.445 0 1 JIAF CCn1ncc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587706490 QKUTZGHXBYYHGQ-MLCYQJTMSA-N 462.285 4.412 0 1 JIAF COc1ccc(OC)c(NC(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587742710 LZZYKMQWKIENJK-QKVFXAPYSA-N 451.336 4.384 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(O)cc1C(=O)c1ccc(O)cc12 587834137 RBBPXYPGHDZGRK-QVQLBTGDSA-N 454.295 4.370 0 1 JIAF COc1ccc(Br)c(CC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c1N 587866617 HGFUBDFTTAGJPL-UHFFFAOYSA-N 485.260 4.209 0 1 JIAF CCOc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccc(OCC)cc2)cc1 618007432 QAFOVTDDMIQPDV-UHFFFAOYSA-N 465.535 4.001 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(C=C(C)N(Nc3ccc(F)cc3)C=C1C(=O)O)N(C)[C@@H](C)C2 962634680 LFCDILUMOILULF-MQNRADLISA-N 453.514 4.130 0 1 JIAF C[C@]1(Cc2nc(-c3ccc(F)cc3)no2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926941 OKQCCCCVWYDQJW-BKMJKUGQSA-N 475.476 4.430 0 1 JIAF COc1ccccc1[C@]1(c2cccc(CN3CCSCC3)c2)NCCc2nc3ccccn3c21 962980181 BXQSCYRQZLYURW-NDEPHWFRSA-N 470.642 4.329 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@@](c3c[nH]c(C(=O)NCc4ccncc4)c3)(C3CCCCC3)c3cccc1c32 963022479 JOUIZRIWOWNEDZ-ACSYHNTCSA-N 483.616 4.217 0 1 JIAF CCOc1cc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cc(I)c1OC 963636142 PWGYIJWRUNQPHC-MPBGBICISA-N 483.346 4.339 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)[C@@H](C)N(C(=O)C1CC1)CC2 1772622935 JDZZALPMHQTADO-MRXNPFEDSA-N 485.579 4.479 0 1 JIAF CC(=O)NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2n[nH]c(C(C)C)c2n1 1857560529 CZOJGVUMTCQULK-UHFFFAOYSA-N 461.595 4.379 0 1 JIAF CC(C)(O)c1ccc(N2CCN(c3nnc(/C=C4\C=CC(F)=C[C@]4(O)F)c4ccccc34)CC2)nc1 1857582875 DEVNCPMINSXFID-YIJROUQKSA-N 491.542 4.044 0 1 JIAF CS(=O)(=O)c1cccc([C@H](CO)NC(=O)c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1 1857774132 GGGACRIBDKNIBN-FQEVSTJZSA-N 479.476 4.365 0 1 JIAF CCc1nc2ccc(C(=O)NCc3ccccc3OC)cn2c1N(C)Cc1ccc(OC)cc1 61927381 SNFVEPCENRQVEY-UHFFFAOYSA-N 458.562 4.480 0 3 JIAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1)C1CCCC1 198921209 XHOGIUGDQJPEDB-ZEQRLZLVSA-N 482.024 4.037 0 3 JIAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 790099 SLPZMYPHSCJNOJ-ISKFKSNPSA-N 493.604 4.101 0 1 JIAF CCc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1 1540813 KVRTURHINFWHJV-UHFFFAOYSA-N 470.370 4.423 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215183 ZBIVGFCBYQILFP-NTSGDEEZSA-N 464.603 4.250 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OC)cc2OC)c1 4295986 VOAHVAMXAWSNRB-BDYUSTAISA-N 490.556 4.172 0 1 JIAF C[C@@H](c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1 13765912 CVYCFKHDQYEDGD-KRWDZBQOSA-N 472.994 4.425 0 1 JIAF O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1 13839060 DZOZBHZWCFMSKH-HSZRJFAPSA-N 455.963 4.391 0 1 JIAF CO[C@@H]1Oc2c(O)c(Br)cc3c2-c2c1cc(Br)c(O)c2O[C@H]3OC 14825863 IBOLQTVCOMGQKN-HZPDHXFCSA-N 460.074 4.365 0 1 JIAF biogenic CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1 23357748 UKNJCSLSBCLQMO-UHFFFAOYSA-N 460.413 4.020 0 1 JIAF CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 34662763 KSECKJGIGTVRJF-REWPJTCUSA-N 473.612 4.247 0 1 JIAF c1ccc(COc2ccc(-c3cnc4c(-c5nnn[nH]5)cnn4c3C3CCOCC3)cc2)cc1 34820025 NWKKTLWXJZNFSB-UHFFFAOYSA-N 453.506 4.049 0 1 JIAF C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCC2)c1 40425175 HMFDXGSAJKOZIA-MRXNPFEDSA-N 471.520 4.344 0 1 JIAF COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n3ncc(Br)c3n2)cc1 40874650 QWFYSRWXNIMJND-UHFFFAOYSA-N 469.343 4.128 0 1 JIAF CCCCN(CC)c1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2cc(OC)c(OC)cc12 49792528 WHIICDYDLLHMPE-UHFFFAOYSA-N 483.594 4.062 0 1 JIAF Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(C(F)(F)F)cc3F)c2n(C)c1=O 64416863 GDXZOJVRIMPLOZ-UHFFFAOYSA-N 497.452 4.416 0 1 JIAF CCOC(=O)CN[P@@](=O)(Oc1ccccc1)c1ccc(-c2nc(N)sc2CC(C)C)o1 66112032 GWXMSJGBUPEPEV-PMERELPUSA-N 463.496 4.234 0 1 JIAF CCCCOCCCNC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2OCC)n1 82072935 OEFAPOQMRDQTFE-HXUWFJFHSA-N 459.612 4.136 0 1 JIAF CN(CCCNC(=O)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC(C)(C)O2)c1ccccc1 82173390 SSLZTQROFYJQGD-LADGPHEKSA-N 451.611 4.314 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H]1C 95687161 AQOBRPZTVRCQJR-CEYNDMKZSA-N 485.600 4.294 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688338 DGGJSEMSEUAJQA-HHJKRLRDSA-N 485.600 4.180 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C)C[C@H]1C 95688547 JEYMQXVPUHGLIB-DGGJZMOXSA-N 489.016 4.420 0 1 JIAF O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2sc(C3CC3)nc21 103252129 YJURNCATOSDYAI-IYXIZZNPSA-N 474.630 4.481 0 1 JIAF CC(C)c1cc(OCC(F)(F)F)c(I)cc1Oc1cnc(N)nc1N 116342431 DNSXZPBZBKFWIV-UHFFFAOYSA-N 468.217 4.102 0 1 JIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H](C)c1cnccn1)CC2 144006409 OXDGJOYTFUKERY-KRWDZBQOSA-N 477.536 4.387 0 1 JIAF COCc1ccc(N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148367911 PLBOVMIRPZTEBO-HXUWFJFHSA-N 474.529 4.046 0 1 JIAF CCN(CC)C(=O)CN[C@@H]1CC2(N3CCN(C)CC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 169298853 HGKAGGIQWWCLQU-KVSLOUQESA-N 488.720 4.181 0 1 JIAF COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2C)c2c1c(O)n(-c1ccc3c(c1)OCO3)c2O 169689962 YQIWVHQUIPHZLH-SVEHJYQDSA-N 498.535 4.229 0 1 JIAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(N5CCOCC5)ccn34)c12 169706578 CRXRSSSMXFMZGM-UHFFFAOYSA-N 495.587 4.087 0 1 JIAF COc1c2c(cc3occc13)OC(=O)[C@H]1[C@@H]3[C@@H](c4c(c5ccccc5n(C)c4=O)OC3(C)C)[C@@H]21 200893895 MGCOJCARLWDEQN-VMBXEPDQSA-N 457.482 4.497 0 1 JIAF CCCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1 202440599 QTBTUXKCXCGILO-UHFFFAOYSA-N 470.311 4.326 0 1 JIAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2cc(N3CCOC3=O)ccn12 206137980 GDCLOSAVAXCFJJ-UHFFFAOYSA-N 494.458 4.414 0 1 JIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCO)C5)nc32)CC1 261154839 PRIMAMTZCAWUCI-UAPYVXQJSA-N 457.582 4.220 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Br)c(O)c2[nH]1 586936408 MWLUDORGDHNTRN-HNNXBMFYSA-N 484.441 4.421 0 1 JIAF O=C(O)[C@H]1[C@H](c2nc3ccnc(O)c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011941 VFUZFNOCVCQDLZ-LKBJIICNSA-N 477.946 4.293 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1 587012850 LMAZAGRAUBXEHP-UHFFFAOYSA-N 455.403 4.405 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3cc(Br)cnc3[nH]2)[C@H]1c1ccccc1Cl 587061952 PZTQUYUIMGKODC-KBXCAEBGSA-N 463.763 4.468 0 1 JIAF CS(=O)(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361704 ZGPWQIJSOLPRIA-ZCYQVOJMSA-N 465.502 4.312 0 1 JIAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1C 587581079 KAJXYKYLBSTCJB-KPCPBYSCSA-N 493.560 4.148 0 1 JIAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1SCC(=O)O 587610236 WZXRZHWAFPLLSG-URXFXBBRSA-N 452.484 4.455 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(Br)cn3C)c(=O)c3ccccc23)c(O)c1 587664921 HZFVIKWUSJMOTA-UHFFFAOYSA-N 495.377 4.405 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3c(c2)C(C)(C)C(=O)N3)N1 587793792 LEYSDUDFTFPKFR-SPSFWMDKSA-N 475.358 4.461 0 1 JIAF CN(C)c1nc([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(Cl)n1-c1ccccc1 962637655 OSYWGMZVLBWZLL-IRXDYDNUSA-N 480.874 4.179 0 1 JIAF COCCOC(=O)C[C@@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962676476 KWGGEKSPSYQSSA-DEOSSOPVSA-N 495.494 4.216 0 1 JIAF COc1cccc(-c2ccc3c(c2)c(F)nn3-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2Cl)c1 1772579183 DFHPDHITEWGXGH-UHFFFAOYSA-N 491.903 4.322 0 1 JIAF Clc1ccc2c(NCCn3cnc4c(N5CCSCC5)nc(Cl)nc43)ccnc2c1 1772637872 CFTFFYFBGMKQPQ-UHFFFAOYSA-N 460.394 4.347 0 1 JIAF Oc1ncnc2c(-n3cc(CCN4CCC(c5cccc(-c6ccccn6)c5)CC4)cn3)nccc12 1857604987 AYSIHEFQSAIYGY-UHFFFAOYSA-N 477.572 4.400 0 1 JIAF O=C(NCCc1ccccc1)N1CCC(N=c2[nH]c3ccccc3n2Cc2ccc(F)cc2)CC1 1857638802 WTIVCQSGLWOTIU-UHFFFAOYSA-N 471.580 4.474 0 1 JIAF Cc1cccc(C)c1N[C@@H]1CCN([C@@H]2C(F)=Cc3c4n(cc(C(=O)O)c3=O)-c3ccccc3O[C@H]42)C1 1911571086 LFBAYZMORGNDCW-NMXYYTAESA-N 487.531 4.465 0 1 JIAF CC(=O)NC[C@H]1CC[C@H](N=c2c(CO)c[nH]c3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1 1911576322 MGAYWVQKEMBBIW-CZIWCDLHSA-N 489.403 4.330 0 1 JIAF CCCCC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O 2356801414 QPHCOPYVQIDEHH-GNADVCDUSA-N 452.588 4.273 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4054280 MBAOUKLRXUWSLR-UPVQGACJSA-N 455.986 4.433 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4310393 FBMYBPFDONMKGL-UNMCSNQZSA-N 478.351 4.353 0 1 JIAF COc1cccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1 13529327 UQZZDTTUUIAATR-VWLOTQADSA-N 474.601 4.073 0 1 JIAF O=c1oc(N2CCN(Cc3ccccc3)CC2)nc2sc3c(c12)CCN(Cc1ccccc1)C3 13678192 PFMJBZVBOKMJMC-UHFFFAOYSA-N 472.614 4.130 0 1 JIAF C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCO1 14971944 JZPVDDNAUOMUOJ-NDXORKPFSA-N 485.547 4.136 0 1 JIAF Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccc(F)cc3)c2=O)c2ccccc21 25417892 VZFHNQKMAPGHFW-QUCCMNQESA-N 470.548 4.351 0 1 JIAF biogenic N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C/C1CCCCC1)[C@@H](O)CCCC(=O)O)C(=O)O 26503416 KYKYESRPYOZHHK-CWWHADDOSA-N 451.629 4.311 0 1 JIAF COc1cccc(-c2c3n(c(=O)n(C[C@H](N)c4ccccc4)c2=O)[C@H](c2ccccc2)CC3)c1F 28128574 XBVPJDQBUFALDA-VXKWHMMOSA-N 471.532 4.060 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(-c3ccc(C)cc3)o1)C2 28263840 MUXFUMQKVFXCSM-UYAMQBTESA-N 497.595 4.442 0 1 JIAF COc1cc(OC)nc(C[C@H](C(=O)O)[C@](C)(Oc2ccc(SC)cc2)c2ccccc2)n1 28758740 KUCJLLMSQYNCNB-NTKDMRAZSA-N 454.548 4.453 0 1 JIAF CCN(CC)C[C@@H]1CCCCN1CC(=O)N1c2cc(Cl)ccc2C(=O)Nc2cccnc21 29416571 PGBFOEXPMAAGPS-SFHVURJKSA-N 455.990 4.162 0 1 JIAF O=C1CNC(=O)N1CCCCCCN1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@@H]2C1 29549723 VGQADOOVESUGBM-ZJSXRUAMSA-N 468.548 4.387 0 1 JIAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@H]3C4=C(CS3(=O)=O)[C@@H](O)C[C@H](O)C4)CCC[C@@]21C 38791752 BFYSIYCQJUMTBY-NEJHMDFESA-N 480.711 4.316 0 1 JIAF CC(C)c1cc(CNCCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)on1 73279887 ZHYHVVJNFOFZTE-UHFFFAOYSA-N 492.464 4.383 0 1 JIAF CC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2C1CCCC1)C(N)=O 82191344 FREZSUXLGBQVEK-NRFANRHFSA-N 461.566 4.034 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 82213143 HLOQNTXVIUQWGV-GUZVHUMVSA-N 455.643 4.162 0 1 JIAF CC(C)OC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95678766 JTQSYHMCCHKQKK-DFIYOIEZSA-N 468.594 4.188 0 1 JIAF COc1ccccc1C1=N[C@H](NC(=O)OCc2ccccc2)c2nnc(C)n2-c2ccccc21 96284870 LHMUNFGHBATRAT-XMMPIXPASA-N 453.502 4.360 0 1 JIAF Cc1ccc(C(=O)NC[C@@]23CC[C@@]4(O2)[C@H]2Cc5ccc(O)cc5[C@@]4(CCN2CC2CC2)C3)cc1 101396353 CZRALRYSYZFWKZ-KKAKYAENSA-N 458.602 4.101 0 1 JIAF COc1ccc(F)c(CC[C@@H]2CCC[C@H](CCc3cc(OC)ccc3F)N2C[C@@H](O)CO)c1 103297290 RJEJEHBFIRBMMD-BHIFYINESA-N 463.565 4.124 0 1 JIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(Cc1cscn1)C(=O)N2c1ccc(Cl)cc1 143308546 UDJRBEWYQBAVQL-ZDUSSCGKSA-N 456.959 4.012 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169289949 MQZAVTQSNLATIC-GUZBCREASA-N 477.645 4.117 0 1 JIAF COc1cc(C(F)(F)F)ccc1-c1c[nH]c(=O)c2cc(S(=O)(=O)Nc3nccs3)ccc12 215525092 VOXULQQZKSULPM-UHFFFAOYSA-N 481.477 4.480 0 1 JIAF NC1=N[C@@](c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2Cl)(C(F)F)[C@H]2C[C@H]2O1 226110057 VCDWFYXJYCLIKC-UISHXFLQSA-N 466.222 4.031 0 1 JIAF C[C@H](C(=O)NCCCNCCCCN)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253637089 YWDODCQRCJWECN-NHCUIDTASA-N 473.746 4.397 0 1 JIAF CCOC(=O)/C=C1\[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 253641137 QBHFRMUIKMAWPD-OXFPQLHYSA-N 481.556 4.151 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccccc5/C=C/C(=O)O)[nH]c4c3)cc2)CC1 586879248 KASXZFVVDYKDDM-UKTHLTGXSA-N 495.583 4.327 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(Br)c(F)c2[nH]1 586939279 ZYKGAKWGASBROX-CQSZACIVSA-N 458.378 4.237 0 1 JIAF O=[S@](Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)CC1CC1 586958780 IUAAKKDLMQNKOB-LJAQVGFWSA-N 457.499 4.041 0 1 JIAF Nc1nccc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587009975 DLTVQCCNSAGJLK-XDUWCKTRSA-N 476.962 4.170 0 1 JIAF Cn1cc(I)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587340255 URDVXDOEGHNVHO-XLIONFOSSA-N 478.261 4.144 0 1 JIAF CCOC(=O)N1CC[C@@](C)(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)C1 587344791 NQKMNAOIVOQGFX-ZEQKJWHPSA-N 482.552 4.346 0 1 JIAF O=C1c2ccc(O)cc2O[C@](c2ccc(N3CCCCC3)cc2)(C(O)O)[C@@H]1c1ccc(F)cc1 587347899 VKZFSXDKWAQAAC-SQHAQQRYSA-N 463.505 4.087 0 1 JIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Cl)c1OCC(=O)O 587541190 DPEHUKVELZRODS-UGKGYDQZSA-N 456.834 4.221 0 1 JIAF CCO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@]12CCCN(C(=O)C(F)(F)F)C2 587547862 MCMQZWYGCDHYRO-RJADORODSA-N 491.462 4.073 0 1 JIAF COC(=O)/C(Br)=C(/Br)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587671276 QCXJHUPQOXEMGY-FAPAODAHSA-N 485.973 4.338 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)cc2)N1 587710199 CFCFPLIATQEIFI-ZMZPIMSZSA-N 480.321 4.429 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587729003 UMWKPDQUZKFION-QKVFXAPYSA-N 452.295 4.293 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587765194 ISHNWFBORAYSBZ-JCHSIQAQSA-N 485.394 4.280 0 1 JIAF COCCOCCOCCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587794065 NTLWXMZIRCRYON-WAIKUNEKSA-N 482.390 4.270 0 1 JIAF O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)n1nc2cc1Oc1ccc(F)cc1-2 587876595 UKYPCFHWCPFMLC-UHFFFAOYSA-N 461.902 4.189 0 1 JIAF COc1cccc([C@@]2(CCCC3OCC(C)(C)CO3)NCCc3ccc(C(=O)N(C)C)cc32)c1OC 962927575 RWDFJYHCTGVKQN-GDLZYMKVSA-N 496.648 4.364 0 1 JIAF COc1ccc2c(c1OC)[C@@](CCC(=O)O)(CCC(=O)c1cccs1)NCC21CCOCC1 963188612 KLSARAMPYASJOM-VWLOTQADSA-N 473.591 4.140 0 1 JIAF CN1CCc2c(Br)cccc2[C@@]12C=C(C(=O)O)OC=C2OCc1ccccc1F 963289061 IRQURWKJCZAGGX-JOCHJYFZSA-N 460.299 4.328 0 1 JIAF Cc1ncc([C@H](C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1 1857579735 IMPOBVSGUONPMD-WLLJLCGFSA-N 450.314 4.059 0 1 JIAF C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(CCF)c2ccc(Cl)cc21 1857589898 JZSKZJDKCGXEOZ-AMXDTQDGSA-N 474.323 4.139 0 1 JIAF CCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(O)c3)[C@@H](CCc3ccccc3)C2)cc1 1857592686 YUCSZFNIAQFUBQ-DEOSSOPVSA-N 458.558 4.277 0 1 JIAF COc1cccc(C=CC=CC=CC=CC=CC=CC(=O)NC[C@H](C)C(=O)O)c1NC(C)=O 2356587943 DDPBZJFKHOQWLE-FQEVSTJZSA-N 450.535 4.285 0 1 JIAF COC(=O)C=C(C)CC[C@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@H](O)[C@]2(C)C(CO)=CCC[C@@H]21 2356624925 ULEQWUMXYWDQSB-CDMRJBIDSA-N 484.633 4.394 0 1 JIAF COC(=O)[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2c3c(ccc(C)c3C)CC[C@]21CO 2356743459 FAAVLTKJIGJQGQ-CHOGSKFYSA-N 482.661 4.359 0 1 JIAF C[C@H]1C[C@@H](C(C)(C)O)O[C@H]1[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356798088 OVTYCQOQLGRWKT-IXPQDHFRSA-N 490.725 4.293 0 1 JIAF CSCC[C@@H](c1nnnn1-c1c(C)cccc1C)N1CCN(C/C=C/c2ccccc2)CC1 72103763 UHGMXGPNTSUGJC-IEKAHNGHSA-N 462.667 4.404 0 3 JIAF COc1cc(Br)c(-c2onc(C(C)(C)C)c2C(=O)NCC(C)(C)CO)cc1OC 775859 UYSWJWIKLBHJID-UHFFFAOYSA-N 469.376 4.167 0 1 JIAF CCCCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c(C)c1 2314008 QRHNZWXQDCLALU-BJKOFHAPSA-N 457.530 4.116 0 1 JIAF O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12 13527368 NNKNPNUOGFMYAG-UHFFFAOYSA-N 463.501 4.158 0 1 JIAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccn4)nn(C)c3N(C)C(=O)C2)cc1 13743181 LENCRYIEJPVWQL-UHFFFAOYSA-N 462.517 4.012 0 1 JIAF Cc1ccc(CNC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)cc1 20413762 KSMCYOYOBXPAGE-UHFFFAOYSA-N 454.578 4.274 0 1 JIAF CNC(=O)[C@@H](CC(C)C)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1 26276430 HHYYEIOCNVJDLA-GPUOULLFSA-N 453.627 4.463 0 1 JIAF O=C(C[C@H]1CCCCN1c1cc(-c2ccccc2)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35275879 GBJQTVOLZGSIES-JOCHJYFZSA-N 496.571 4.123 0 1 JIAF O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4Br)CC3)nn2)c1 43195050 WXFQEONJOQLPLU-UHFFFAOYSA-N 455.312 4.047 0 1 JIAF CC[C@@](C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 43206245 FWHNGUFKFXDMER-NDEPHWFRSA-N 467.654 4.338 0 1 JIAF in-vitro C[C@@]12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2 49066516 POPMFYTWOQSHIL-XZWHSSHBSA-N 487.563 4.239 0 1 JIAF Cc1nc2nc(C(=O)N(C)Cc3cccnc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58592909 VTXMFBVROQUZNI-UHFFFAOYSA-N 455.349 4.137 0 1 JIAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@@H](N)CC)NC(=O)[C@@H](C)c2ccccc2)cc1 72316089 DQBNMBXDIFRRKG-WNLYKICVSA-N 453.627 4.316 0 1 JIAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143374 LVLORXAWTSFVGG-LPHOPBHVSA-N 454.571 4.078 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82200511 CLQSUWOAZLJTMN-YAOOYPAMSA-N 478.633 4.102 0 1 JIAF O=C(NC[C@@H]1C[C@H](O)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12 84655071 AJFSMUYBHCAWKT-XZOQPEGZSA-N 465.553 4.297 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95691957 MRCAHRJZOZLPQK-UMEGOILYSA-N 488.673 4.214 0 1 JIAF O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCCC1 95783939 PTFLHOZHPTUFQA-NZQKXSOJSA-N 472.379 4.495 0 1 JIAF CCCNC(=O)N1CC2(CCN(Cc3ccc(F)cc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95793706 RVYCPURVOYUNCE-DEOSSOPVSA-N 494.611 4.318 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cccc(F)c4)C[C@@H]23)cc1 95795095 MFEFQCSBYWGWRQ-BFLUCZKCSA-N 459.521 4.004 0 1 JIAF COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1F 96922852 SAIAYWVOMQPPPV-UHFFFAOYSA-N 464.541 4.242 0 1 JIAF C[C@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccn1 100103289 BZFJGKHIEZMTSV-TZDUGODVSA-N 471.592 4.176 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1 141055617 NJLTWXDHSYTPNW-QGZVFWFLSA-N 459.827 4.240 0 1 JIAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O 168133944 AISMIGRIJQYZHW-NXTZNFLJSA-N 457.452 4.049 0 1 JIAF COc1cccc(C(=O)N[C@H]2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c1C 263620630 JXXRMCOYDPMQEY-JOZNFPNDSA-N 484.600 4.258 0 1 JIAF in-vitro COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3c(C)oc4c3C(=O)CCC4)[nH]c2c1 586903638 KMWDJUUXWUNYRR-UHFFFAOYSA-N 451.504 4.460 0 1 JIAF O=C(O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956232 AMQZMMWAVUIJEJ-UHFFFAOYSA-N 453.907 4.333 0 1 JIAF COc1cc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2cn1 587089186 ZIZXEDOZWUPABO-DRUBFKJYSA-N 460.365 4.368 0 1 JIAF CC1=C(c2ccc3nc(-c4ccccc4NS(=O)(=O)c4cc(F)ccc4F)[nH]c3c2)NNC(=O)C1 587140936 JXASCGSUWGYDNO-UHFFFAOYSA-N 495.511 4.064 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3n[nH]c4c(F)cccc34)[nH]c12 587176811 SWKGABVXWDMXJL-UHFFFAOYSA-N 494.469 4.217 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccnc(Br)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239987 POFDXLMNYCKRMD-CJAGKMTESA-N 451.365 4.275 0 1 JIAF CCOC(=O)C1=C[C@H](COc2ccc3ccccc3c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ON1 587437927 BKHNVMRXMUNFET-VXNLTHLCSA-N 487.508 4.066 0 1 JIAF COC(=O)[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541139 TXWNJFUOEUVSAT-GCJKJVERSA-N 455.260 4.185 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547736 RCSZWBKSNIMQSG-MBSDFSHPSA-N 466.287 4.297 0 1 JIAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O[C@@H](C)C(=O)N(C)C 587571476 LFFYPGJJMDYNQM-NCDVJINYSA-N 477.513 4.349 0 1 JIAF CCn1ncc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587706491 QKUTZGHXBYYHGQ-XTZNXHDOSA-N 462.285 4.412 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 587840998 OPWRYYYVNTVIAK-PRWKNARSSA-N 465.344 4.119 0 1 JIAF COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21 653872510 KHDNPBDGNXJORP-IZZNHLLZSA-N 487.600 4.304 0 1 JIAF O=C(NCc1cccnc1)c1cc([C@@]2(C3CC3)NC3(CC3)Cc3ccc(Br)cc32)c[nH]1 961317095 DZKNEQUWPLPJIB-RUZDIDTESA-N 477.406 4.434 0 1 JIAF COc1ccc2c(c1)C[C@]1(C2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962623335 DKEREANZKSWZLU-BKMJKUGQSA-N 451.519 4.138 0 1 JIAF O=C(OCc1ccccc1)N1CC[C@]2(CC[C@]23c2ccccc2C[C@]2(C4CCC4)C(=O)NC(=O)N23)C1 962667144 MRNXKOBYZIOEMB-ULNSLHSMSA-N 485.584 4.351 0 1 JIAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3ncnn3c2)N1C(=O)c1ccc(Cl)cc1 963005300 ALAOUNBZHBEYSW-OFNKIYASSA-N 471.904 4.105 0 1 JIAF CCn1cnc(Cl)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963068363 IZLFQKCLWZFMFL-ZWOKBUDYSA-N 488.972 4.125 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 963183128 IOCCCXVALQZIKF-LSDHHAIUSA-N 465.758 4.103 0 1 JIAF CCOc1ccc2nc(NC(=O)C[C@]3(C)N[C@@H](C)Cc4c(OC)ccc(OC)c43)sc2c1 963611256 QQTBFZOQNYXYJI-BSEYFRJRSA-N 455.580 4.490 0 1 JIAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H](C)c1ccccc1[C@@H](O)CO 1772622280 XDTLKVOTXVOMMV-NYHFZMIOSA-N 481.499 4.017 0 1 JIAF O=C(Nc1cccc(CCCNC[C@H](O)c2ccc(O)c3nc(O)ccc23)c1)c1ccccc1 1857582459 XPOVXULVGYKMGB-DEOSSOPVSA-N 457.530 4.154 0 1 JIAF C=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(OCc4ccccc4)nc3cn2)n1 1857747667 GPJGCIHNRAFMAX-UHFFFAOYSA-N 467.533 4.467 0 1 JIAF CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2cccc(C)c2)s1 1911579599 CCCIPLOIHSQVHD-UHFFFAOYSA-N 450.593 4.447 0 1 JIAF CC(C)[C@]12C[C@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)C(Cl)=Cc1ccccc1 2356436980 CEKHKHUEAISXDF-LYDUXMKJSA-N 476.997 4.332 0 1 JIAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@@H](C(=O)O)[C@]12C 2356864026 VKIGFRHFMSSVNB-JWXQLZHSSA-N 462.583 4.337 0 1 JIAF COc1ccc(CN2[C@@H](CC(=O)Nc3cccnc3)c3ccc(C(F)(F)F)cc3S2(=O)=O)cc1 61944852 GYPBPBKGNBUEQE-FQEVSTJZSA-N 491.491 4.383 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCCOC 4152873 GDGURQVKZIBMFZ-CTNGQTDRSA-N 479.346 4.231 0 1 JIAF COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 4662505 IYXYYOXLKGNVGP-QFHJOOASSA-N 457.548 4.316 0 1 JIAF CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(C)cc2)cc1 8599551 DCLZGNYOMSGLOM-UHFFFAOYSA-N 450.560 4.075 0 1 JIAF aggregator COc1cc2[nH]c(-c3ccc4c(c3)[C@H](N(C)C(=O)Cn3ccnc3)CC4)cc(=O)c2cc1-c1cnco1 13487618 OBJIDFFFYDQSOA-XMMPIXPASA-N 495.539 4.201 0 1 JIAF O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ncccn3)c1)C1CC1)CCCCCC2 13761681 RQKCSFUJQXUJFJ-NRFANRHFSA-N 481.574 4.137 0 1 JIAF CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1 13859895 BTXYSVCTMDAUJN-QHCPKHFHSA-N 484.662 4.399 0 1 JIAF N=C(N)c1ccc(C(=O)NC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1 26397238 NRCKOPRSVUPGMR-UHFFFAOYSA-N 483.616 4.097 0 1 JIAF O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 26663073 WZFZBADQSKGFIL-CQSZACIVSA-N 455.241 4.039 0 1 JIAF C[C@@H]1CN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CCN1c1nsc2ccccc12 27199892 GSTHIQFQEPJTJH-LJQANCHMSA-N 454.640 4.296 0 1 JIAF CC[C@](C)(C(N)=O)c1csc(/C=C/c2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)n1 27416522 TZBSPKJHBWFPNA-CJZRDCOESA-N 463.559 4.346 0 1 JIAF CN(CC(=O)O)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1O 36184891 RVXCQCJNPVTUQF-UHFFFAOYSA-N 495.380 4.058 0 1 JIAF CC(=O)N1CCCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)[C@@H]1C)CC(C)(C)CC3=O 72176527 MMJUEHBYHKCNKW-IRXDYDNUSA-N 464.610 4.023 0 1 JIAF COc1cccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 73168212 MZODASKKTKAXBF-VWLOTQADSA-N 492.591 4.212 0 1 JIAF COc1cccc(Nc2nc3cc(C(=O)NCc4cccc(C(N)=O)c4)ccc3n2C(C)C)c1 82191719 CFIXOEDZGJWBKW-UHFFFAOYSA-N 457.534 4.398 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198264 BULWJHSPBMXHHX-GDFYOEGCSA-N 498.664 4.261 0 1 JIAF O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3F)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 95575714 GXPGTUGZWGADDE-OFVILXPXSA-N 493.558 4.011 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95716284 KSDXIMXOHJRZIS-CEYNDMKZSA-N 467.585 4.140 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(Cc1cccc(F)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95864672 GXQOLYMYHPGHBX-DEOSSOPVSA-N 479.596 4.145 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95873365 PAYVNEJBARTKTP-GMQQYTKMSA-N 498.595 4.245 0 1 JIAF CC[C@@H](O)[C@@](CC)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cccc21 141957582 ASSOYOVZFAFEDA-WOJBJXKFSA-N 455.502 4.351 0 1 JIAF Nc1nccc2cc(N[C@@H]3C(=O)NCc4cccc(c4)NC(=O)CCc4ccc3cc4)ccc12 143523492 HMELGGLQSUDMLM-VWLOTQADSA-N 451.530 4.171 0 1 JIAF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(-c2c(O)c3ccccc3[nH]c2=O)cc1 169348228 QEMGABAZAGKHSG-QHCPKHFHSA-N 453.498 4.168 0 1 JIAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4nnc(C)o4)cc3)[C@@H]2c2ccccc2OC)cc1 169694895 DJMIAGLOFZCBFJ-BJKOFHAPSA-N 497.507 4.218 0 1 JIAF COCCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169696662 OWCRQTNJUZKZEH-PKTZIBPZSA-N 476.529 4.255 0 1 JIAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3cnco3)c([N+](=O)[O-])c2)C2CC2)CC1 207702153 LZBGYPDOPIZORL-UHFFFAOYSA-N 456.499 4.254 0 1 JIAF C[C@H]1CN(c2cccc(-c3ccc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)n2)C[C@@H](C)O1 220090732 UBTSEGOKQRUGQQ-OKILXGFUSA-N 457.456 4.116 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)c(Cl)c2)cn1 221665867 FZJHBXOYJXRIDM-PSTGCABASA-N 475.336 4.120 0 1 JIAF COc1ccc(NC(=O)c2coc([C@@H]3[C@H](Cc4ccccc4CCC(=O)O)[C@H]4CC[C@H]3O4)n2)cc1 253695076 YSYUETNLZGDVIV-HBAHCVPVSA-N 476.529 4.456 0 1 JIAF COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C(=O)O)s2)c(C)c1 299864707 RYFBJWONIPULLC-SFHVURJKSA-N 454.504 4.248 0 1 JIAF O=C(N[C@@H](Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(=O)O)OCc1ccccc1 587204525 ZLSALWGHDBDALJ-AWEZNQCLSA-N 486.244 4.266 0 1 JIAF COC(=O)c1cccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c12 587221973 XFPLTZABYJRKFM-IBGZPJMESA-N 467.522 4.439 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2c1 587235219 HPRXWQBNPLHBNB-IAGOWNOFSA-N 450.605 4.192 0 1 JIAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330178 MYCBHAMQTQTESI-PMGFXGFZSA-N 450.409 4.378 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(O)cc1I 587570625 OSJVFNHTYOMJGF-FXAWDEMLSA-N 460.223 4.405 0 1 JIAF COc1ccc([C@@]2(c3c(N)nc4n3CCC4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588411 QJBKULFFWOQZAT-WXVAWEFUSA-N 469.497 4.031 0 1 JIAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587590768 DPQZXMANDYLHTC-AIZROSJQSA-N 488.492 4.035 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587762797 UTSBJTQXIUXCNN-VWLHBSKXSA-N 457.384 4.364 0 1 JIAF COc1cc(OC)c2c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(C(=O)O)[nH]c2c1 587802301 KUFHVGDBQLEPHN-UGZDLDLSSA-N 463.303 4.409 0 1 JIAF CC(=O)Oc1ccc(C(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC(C)=O 587812087 PHWQQISTTITGBO-SPSFWMDKSA-N 492.341 4.461 0 1 JIAF CC(C)c1nn(C)c2c1[C@@]1(CCc3c(Br)c(Br)c4c(c31)CCO4)NCC2 962912972 BCSXUYLSIOYHDW-FQEVSTJZSA-N 481.232 4.339 0 1 JIAF CC(=O)N(c1ccccc1)c1nc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cs1 962963052 IIRDMVJBHVFJEX-DNVCBOLYSA-N 463.893 4.448 0 1 JIAF CCOC(=O)C[C@]1(c2cccc(OC)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179054 PFPFWNUQLFDTNI-GHTZIAJQSA-N 471.859 4.163 0 1 JIAF Cn1cc(C(=O)Oc2ccc([C@]3(C)N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)cn1 963193007 QBDGCKATAPXNLL-UGKGYDQZSA-N 493.869 4.174 0 1 JIAF CCOC(=O)[C@H](C)C(=O)C[C@]1(C)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963852304 CHPBMNYBMQCWEL-BXZDMCNWSA-N 461.555 4.005 0 1 JIAF CNC(=O)COc1c(C)cc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1C 963853948 KIXMLUVFCRSHMK-BWKNWUBXSA-N 496.604 4.463 0 1 JIAF C[C@@H](C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772606371 AFGAOETWTWDXRF-TVTNDZMWSA-N 457.521 4.155 0 1 JIAF CC[C@]1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(O)nccc4cc3F)s2)=CNC1=O 1772607929 SNANFQWFSNYTEC-OAQYLSRUSA-N 461.540 4.219 0 1 JIAF O=C(c1c2c(nn1-c1ccc(F)cc1)CC[C@H](NCc1ccc(F)cc1)C2)N1CCCCC1 1857547508 SMVFIZSERNBAJQ-NRFANRHFSA-N 450.533 4.424 0 1 JIAF Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCO)c3)[nH]c(=NCc3cccc(Cl)c3)c2c1 1857654902 QOWPIWMOCRZTCC-UHFFFAOYSA-N 474.952 4.445 0 1 JIAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CC[C@H]3NC(=O)NC3=O)[C@@H]2[C@@H]1O 1857752636 LNKBZOURKIVIIO-KRYOVEJISA-N 474.686 4.237 0 1 JIAF CC(C)n1ncc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=N[C@H](C)c3ccc(Cl)cc3)[nH]c21 1911575473 NVVBZIPZXQRGQE-OAHLLOKOSA-N 465.941 4.199 0 1 JIAF O=C1NC2(CCN(C(=O)CCSc3nc(O)c4ccccc4n3)CC2)Nc2cc3ccccc3cc21 1911579413 YITAVCUTJMLOGY-UHFFFAOYSA-N 499.596 4.145 0 1 JIAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)N3CCCCC3)c3nc(-c4cccnc4)sc3C[C@@H]12 2356311747 NRSYVEVGWNSPGX-KHVGEYPHSA-N 469.651 4.023 0 1 JIAF COC(=O)[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2c3c(ccc(C)c3C)CC[C@@]21CO 2356743462 FAAVLTKJIGJQGQ-VRUGWENHSA-N 482.661 4.359 0 1 JIAF C[C@@H](CCC(=O)NCc1cccnc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356755027 BTUDVRAFZMGNEC-LTBAXXNRSA-N 498.708 4.076 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4080835 SJILAFHJPABQNO-YLORPAJWSA-N 495.982 4.357 0 1 JIAF COc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1 13471259 GKJVTZJLHFEZJH-HXUWFJFHSA-N 470.978 4.284 0 1 JIAF CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC(C)C)c(F)cc3F)c2c1C(C)C 13645272 JHEIWNWUGUUWSN-UHFFFAOYSA-N 461.469 4.121 0 1 JIAF CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(CC[C@H](C)c1ccc(C)o1)CC2 14541762 YXJGXSCWLZRFKP-SFHVURJKSA-N 450.583 4.143 0 1 JIAF CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@H](C)OC(C)=O)c(O)c1-c1ccc(O)cc1 14721718 BVCXJLUZOSLAAL-ZDUSSCGKSA-N 496.468 4.015 0 1 JIAF biogenic,in-vitro CCCCCN1CC(=O)N2[C@@H](c3cc(OC)c(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953726 IIWCHMHOHWWUJO-RLWLMLJZSA-N 491.588 4.069 0 1 JIAF biogenic O=C(Cc1ccccc1)NCC(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 26573777 DYBFRICXIWEKTC-QHCPKHFHSA-N 480.511 4.087 0 1 JIAF Oc1c(I)cc(-c2nc3ccccc3o2)cc1I 28964797 XKQFYCAMYDNOKT-UHFFFAOYSA-N 463.012 4.410 0 1 JIAF CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)CCc2ccccc21 29411980 FZZLMYBJLGZLFL-GOSISDBHSA-N 463.361 4.413 0 1 JIAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OC(C)(C)C 40391576 NOCQUBOWUVERMU-UHFFFAOYSA-N 451.567 4.119 0 1 JIAF Cc1ccc2c(c1)NC[C@@]21CCN(C[C@@H](O)C2CCN(c3ccnc(Cl)c3)CC2)C[C@H]1C 58582916 OXQMPLZLCYQPAL-GJQIQAERSA-N 455.046 4.326 0 1 JIAF CCC[C@H](Oc1cnn(-c2ccc(C(F)(F)F)nc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 73224484 JCKZQMUBMGDNEU-IBGZPJMESA-N 476.455 4.411 0 1 JIAF NCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084629 BIRVLXHCTYPPBI-HSZRJFAPSA-N 475.570 4.029 0 1 JIAF O=C(OCCCCn1c(C2CC2)nc2c(NCc3ccc(F)cc3)ncnc21)C(F)(F)F 82186067 HWMVTAANPWRIAG-UHFFFAOYSA-N 451.424 4.341 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95732719 NAZKFJIDOIPBCY-UDCNLSRBSA-N 495.570 4.379 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCCc4cccc(F)c43)C(F)(F)F)cc12 101409131 WXXUKRKMEGOASI-RCDICMHDSA-N 464.415 4.378 0 1 JIAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(-c5nnco5)ccn34)c12 117894312 ANEIMXYWFGGHQX-UHFFFAOYSA-N 478.516 4.300 0 1 JIAF O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2o1 143796465 IQOWTUUUJRSSIY-QGZVFWFLSA-N 480.367 4.182 0 1 JIAF O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1)NC1CC1 147846042 TXTDBHGRQKDAGP-AUSIDOKSSA-N 455.002 4.273 0 1 JIAF COc1ccc(CNc2ccc3c(c2)OC(C)(C)[C@H](OC(=O)[C@H](N)CCSC)[C@@H]3OC)cc1 149802410 LDDGIQKTVDPQJF-YMPZKCBVSA-N 474.623 4.158 0 1 JIAF in-vivo O=C(c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1)N1CCC(O)(Cc2ccccc2)CC1 221281371 KHGYRFYHEGHLLB-UHFFFAOYSA-N 485.005 4.351 0 1 JIAF CC(C)(O)/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)[C@@H](CC[C@]12C)C(C)(C)[C@H](O)C[C@H]3O 255222684 KINGYHPWIGODKK-XRSQHGAXSA-N 492.741 4.442 0 1 JIAF CC(=O)NCCN(Cc1ccc(Cl)cc1)C(=O)[C@@]1(C)CCN1C(=O)Cc1csc2ccccc12 299834362 LGZNBHBKQBAGHZ-AREMUKBSSA-N 498.048 4.253 0 1 JIAF COC(=O)C[C@@H]1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1C(=O)c1ccc(Cl)cc1 299864455 RGZFQBPGQAIPEO-HXUWFJFHSA-N 474.900 4.431 0 1 JIAF COc1cccc(/C=C/C(=O)N2Cc3ccccc3[C@@H](OCc3ccccc3)[C@@H]2CO)c1OC 299871930 ZMNGVWDWVIEJKX-PLLDMKIESA-N 459.542 4.378 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299880965 NDUDHXQLPUGUPF-UGIARPQZSA-N 495.982 4.357 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 299886263 WWWIPNYZWVQNOC-WMTXJRDZSA-N 461.949 4.370 0 1 JIAF CN(C)[C@H]1CC[C@H](N=c2c(C(=O)CO)c[nH]c3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1 473164959 HPFAWTWSLSXCBD-SHTZXODSSA-N 489.403 4.191 0 1 JIAF COc1cc(-c2ccc3[nH]cc([S@@](C)=O)c(=N[C@H]4CC[C@H](N)CC4)c3c2)cc(Cl)c1O 473215273 DYDNGOSIQJLSCU-ZBVVXIQFSA-N 459.999 4.111 0 1 JIAF COC(=O)c1cc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c2c(F)c1Nc1ccccc1 586951425 NCZPCAFEODXJMT-UHFFFAOYSA-N 475.527 4.036 0 1 JIAF CC(=O)N[C@H](Cc1nc2cc(Br)c(C)nc2[nH]1)c1ccc(Br)cc1 586986671 ZFVAMYCGWUONPN-CQSZACIVSA-N 452.150 4.211 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c2c1 587117713 VOICWJJGATUKNL-UHFFFAOYSA-N 485.875 4.445 0 1 JIAF COC(=O)c1cc2[nH]c(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc2cc1OC 587140729 OXVSTTRZPFOHEV-UHFFFAOYSA-N 473.457 4.104 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587181302 XAONVNXQCOZYSO-UHFFFAOYSA-N 484.166 4.474 0 1 JIAF COc1ccc([C@@]2(c3ccc(N4CCOCC4)cc3O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587397432 ASGZAUDNDNPKKY-HHHXNRCGSA-N 460.530 4.037 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@@H]2CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 587443863 MLHJEOOGJQKJDR-KEKVPHPBSA-N 485.577 4.170 0 1 JIAF CCCc1c(O)ccc2c1O[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1C)CC2=O 587479498 ZQQIOUCGKIOPID-JTSKRJEESA-N 457.571 4.104 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539258 DSSYJJJRZDZLBM-RDPSFJRHSA-N 497.297 4.144 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587582904 PDOKDFDSVLUSBU-HRRBBWQUSA-N 457.482 4.250 0 1 JIAF COCCOCCOCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587597746 RSRXLSMLHOYGBO-SQHAQQRYSA-N 480.513 4.154 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(F)F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587719917 RRXLIHWNJYGBAI-WIUDPPPLSA-N 486.284 4.100 0 1 JIAF COc1ccc(NC(=O)C(C)(C)n2cc(-c3ccc(OCCN4CCCC4)cc3)cn2)c(OC)c1 618008055 MBZQYEGLJUBPNR-UHFFFAOYSA-N 478.593 4.416 0 1 JIAF Fc1ccc(-c2csc3ncnc(N4C[C@@H]5[C@@H](COCCN6CC[C@H](F)C6)[C@@H]5C4)c23)cc1 653767518 SPNRTCSZUUUYDZ-VNTMZGSJSA-N 456.562 4.240 0 1 JIAF O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 653807414 AOLAMVAYRSUIEG-UHFFFAOYSA-N 457.571 4.247 0 1 JIAF COc1nccc(I)c1[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961611026 COPAYHBGUXHDCK-OAHLLOKOSA-N 471.136 4.225 0 1 JIAF COc1ccc2c(c1OC)[C@](C)([C@@H](C)Oc1ccccc1O)N(C(=O)c1ccccc1N)CC2 963149266 UAYSGJOUNYZYSH-CRYYWNKWSA-N 462.546 4.373 0 1 JIAF O=C(O)CCC1=COc2cc(F)ccc2[C@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963189008 VEDBNISLPGHOSM-YCRPNKLZSA-N 485.817 4.482 0 1 JIAF Cc1c(O)ccc2c1[C@@](C[C@@H](C(=O)O)c1ccc(Cl)cc1)(c1ccccc1)N[C@H](C(=O)O)C2 963469837 KPLMHLNIGGVJMG-YZIHRLCOSA-N 465.933 4.455 0 1 JIAF COc1ccc(C2=NO[C@](c3ccc(OC)c(O)c3)(c3cc(OC)c(OC)c(OC)c3)C2)cc1O 1772573613 BBVYMWRLRHDMQE-AREMUKBSSA-N 481.501 4.209 0 1 JIAF CS(=O)(=O)N1CC=C(c2[nH]c3nccc4c3c2CN(CC2CCOCC2)c2ccc(F)cc2-4)CC1 1772603835 WIFCIQYTERNBPH-UHFFFAOYSA-N 496.608 4.164 0 1 JIAF COc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)c(OC)c1 1857564798 ORQIPWOBFYNSNO-UHFFFAOYSA-N 471.579 4.011 0 1 JIAF COc1cc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccnc2OC)cn1 1857587888 LKHDGPNZGMDTQT-UHFFFAOYSA-N 470.476 4.072 0 1 JIAF C=CC(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1 1857768689 LHKLLQWBZWIKSR-GOSISDBHSA-N 458.518 4.036 0 1 JIAF COc1cc(CC[C@@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCC3)c2)cc(OC)c1O 2356371647 NHKAFDNTTZDMTL-VQTJNVASSA-N 460.567 4.114 0 1 JIAF COc1ccc([C@@H]2C[C@H](OC(=O)C=Cc3ccc(O)c(OC)c3)C[C@H]3CCCCN23)cc1O 2356465839 JLPAPMHNWRDBBI-NJYVYQBISA-N 453.535 4.430 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)NC1CCCCC1 2356875450 ZQGXBJGWNURZHU-BDEKBAJZSA-N 483.678 4.460 0 1 JIAF O=C(Nc1ccc2c(c1)OCCO2)[C@H](C1CC1)n1c(=O)c(-c2ccccc2)nc2ccccc21 95600989 AUHIAMOOBXDHFQ-VWLOTQADSA-N 453.498 4.425 0 3 JIAF C[C@@H](O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@H](CC(=O)O)CC3 3988030 ACIAOTYWHUSEBZ-HIFRSBDPSA-N 461.967 4.304 0 1 JIAF CCCC(=O)Nc1ccc(-c2cn3c(=O)c(C(=O)OCC)cn(Cc4ccccc4F)c3n2)cc1 13445475 MJOHYEKKPHPIJA-UHFFFAOYSA-N 476.508 4.266 0 1 JIAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3OC)CC(=O)N21 15954793 DKITYROPXBTOHL-FUFSCUOVSA-N 495.579 4.460 0 1 JIAF biogenic C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34036762 KZXZJLDTHHTPQW-ULQOMZCQSA-N 458.661 4.213 0 1 JIAF C[C@@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(CN)cc1 36330442 CWDMNHRPPUTQRX-MUUNZHRXSA-N 467.573 4.265 0 1 JIAF COC(CSc1ncnc2c1cnn2-c1ncnc2sc3c(c12)-c1ccccc1CC3)OC 40404626 HNEUTJVPXSFERV-UHFFFAOYSA-N 476.587 4.297 0 1 JIAF Cc1ccc(Oc2ccc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)cc2)cc1 49070642 YITNXPJPZVLMFC-XMMPIXPASA-N 457.463 4.186 0 1 JIAF COc1cc(C(=O)c2cc3ccc(F)cc3n2S(=O)(=O)c2ccccc2)cc(OC)c1OC 72106471 GPABRXAJUDFOPS-UHFFFAOYSA-N 469.490 4.274 0 1 JIAF O=C(Nc1c(Cl)cccc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72140841 IXSRWFOKSJFERU-FHLIZLRMSA-N 459.333 4.030 0 1 JIAF COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(F)ccn23)n1 72178552 IHWMYKUSPDQHOB-UHFFFAOYSA-N 495.946 4.005 0 1 JIAF COc1cc(CC[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc1O 85632470 KWMZDLOQWSMGES-FCHUYYIVSA-N 466.530 4.100 0 1 JIAF biogenic,in-vitro C1=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCOCC3)c2)COC/1 95577049 YXYRNIOFBYFCTC-OWOJBTEDSA-N 488.588 4.201 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C)C[C@@H]1C 95692510 AKULYVRZEMKLJR-NXHTTZLHSA-N 490.551 4.045 0 1 JIAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874077 WBHSHGOVYTWHGE-RGSZASNESA-N 480.605 4.106 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccc(F)cc4)ccc2N(C)[C@H]3CO)cc1 95878704 PQJWBSIFBZYFSG-HRNNMHKYSA-N 482.577 4.064 0 1 JIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cnc(SC)n1Nc1ccccc1 103220129 VYTNOCFJTRVNNX-OAQYLSRUSA-N 470.595 4.230 0 1 JIAF O=C(c1ccc(Br)cc1)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1 103296189 CBFGWFYVGCQHDI-GOSISDBHSA-N 490.829 4.304 0 1 JIAF O=S(=O)(Nc1c(O)oc2ccccc2/c1=N/C1CCCCC1)c1ccc2nc(O)oc2c1 103699178 TVGILLSPQOWJKW-NMWGTECJSA-N 455.492 4.019 0 1 JIAF NS(=O)(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 147338894 CBXRXUPDVFENDR-BUHFOSPRSA-N 482.505 4.432 0 1 JIAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@@H]2c2ccccc2OC)cc1 169694882 GZAQEEMPLBDWAC-DNQXCXABSA-N 497.507 4.218 0 1 JIAF CC(C)Oc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696536 MSQUHKPPWOQHIT-VXKWHMMOSA-N 463.559 4.491 0 1 JIAF C=[S@](C)(=O)NC(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4occc4C)c3)ccn2)c1 169699241 JDLXJQCJNWLCON-UUWRZZSWSA-N 478.530 4.014 0 1 JIAF O=C1CC[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1 169707110 PLSULCDYOHUQFT-AWEZNQCLSA-N 462.403 4.042 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)c(C(F)(F)F)c2)no1 221669970 DNPZDRUUCRRSIU-IMSIIYSGSA-N 498.849 4.078 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255272934 VGUDSEYLIKUOJH-MZAWIWLKSA-N 492.741 4.278 0 1 JIAF CCN(Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1)N=O 299825407 XZWUTJCSLJJKSI-UHFFFAOYSA-N 452.458 4.465 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299878771 JSKGMCFPAUIMBY-LJOUBSLFSA-N 462.949 4.493 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cc(OC)c(O)c(OC)c1 299881232 NPZMMXJZUGZGCT-MLDHNHJZSA-N 499.560 4.349 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(F)cnc(Cl)c3[nH]2)c1 586929911 DBTRDWSAGHYZRK-UHFFFAOYSA-N 465.982 4.438 0 1 JIAF Ic1cnc2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc2c1 587030125 YOFBEJXJGLLCCB-UHFFFAOYSA-N 458.288 4.084 0 1 JIAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587334350 ULDKTFIBLXVPCH-OFVILXPXSA-N 494.862 4.160 0 1 JIAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)Nc1ccccc1F 587386986 YKQWMPCCBXGEPP-JOCHJYFZSA-N 450.466 4.449 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(CCS(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 587663487 HJXWZVLWITUNMU-UHFFFAOYSA-N 471.623 4.220 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(I)s2)N1 587735299 VOQULURGXKTRAW-PWCHPLFNSA-N 453.118 4.273 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587761362 PIADOZQOUUXMIK-YGKWWPSDSA-N 454.384 4.014 0 1 JIAF CCOC(=O)N1CC[C@@](C)(N2CCC3(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c23)C1 587762585 TWUDWZHYWNUABZ-YCRPNKLZSA-N 468.411 4.034 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587775136 QXTTXEVVGOMRHB-AKFGFENJSA-N 497.405 4.279 0 1 JIAF CCc1cc2c(cc1O)OC(N)=C(c1ncc(C)[nH]1)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587793610 RMOVOEDHJLMVNO-JNDILOIQSA-N 499.384 4.385 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)cc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804824 BZLYVVATJNUSJS-WHEQGISXSA-N 466.347 4.336 0 1 JIAF CC(=O)Oc1ccc(C(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC(C)=O 587810289 KHODTHQTCOSDQK-SPSFWMDKSA-N 492.341 4.461 0 1 JIAF COc1cc(Br)c(F)cc1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963135782 GEXBBSWZEXUNCU-UKRRQHHQSA-N 487.347 4.389 0 1 JIAF Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)c2ccccc2-c2nnc(-c3ccc(F)c(F)c3)cc21 963549264 JMGFCQWIMULRJE-WNCULLNHSA-N 471.463 4.307 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cnccc2F)c1 1772617430 SFANPJNDWICQOM-OAHLLOKOSA-N 462.403 4.005 0 1 JIAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@H]2Cn2cc(-c3ccc(F)cc3)cn2)c1 1772637597 LHSPBVKFWDHYSG-DEOSSOPVSA-N 457.509 4.343 0 1 JIAF COc1cccc(-n2nc(C(=O)Nc3ccccc3)nc2-c2cc(OC)c(OC)c(OC)c2)c1 1857634230 UDQNTLQCJUNGMN-UHFFFAOYSA-N 460.490 4.221 0 1 JIAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356310841 PVKIZLGKCTXJGD-GUOXJTJPSA-N 470.654 4.068 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](O)[C@@H]([C@H](C)[C@@H]5CC[C@H](C)CN5)[C@@]4(C)[C@H](O)C[C@@H]32)C1 2356441049 BXYYWRQHTUMIRK-VHPROJQKSA-N 473.698 4.463 0 1 JIAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NCc2ccc(F)c(F)c2)C[C@H]1O 2356679063 DWQFHNFCQHTURR-BZRIBIQUSA-N 493.476 4.131 0 1 JIAF CC(=O)O[C@H]1[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H](OC(=O)c4ccccc4)CC[C@@H](C)[C@]13OC2(C)C 2356767298 ZZDQHFNFIQDHAR-KOERIWHYSA-N 458.551 4.079 0 1 JIAF CC(C)(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3Nc2nccc(-c3ccco3)n2)cc1 2356863354 VFRPQIUMCDLWQW-ZHHKINOHSA-N 464.522 4.230 0 1 JIAF CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3[C@@H](O)C[C@]12C 2356864754 VZDBMQMIVSWQRY-QMMRILSZSA-N 492.741 4.444 0 1 JIAF O=C(N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2cccnc2)cc1)c1cccc(F)c1 95798003 DXZZPQSXNZYESD-QXLMEFJZSA-N 490.575 4.316 0 3 JIAF CCCCNC(=O)C[C@@H]1C(=O)N(CCc2ccc(Cl)cc2)C2=CCCCC[C@]21C(=O)OC 203472286 DTJUCIWQFVJSPM-CJFMBICVSA-N 461.002 4.265 0 3 JIAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)c(OC)c1OC 774047 SFRWXMQAAUCMQZ-HNAYVOBHSA-N 484.549 4.180 0 1 JIAF COc1cc(C2=C(c3c(-c4ccccc4)[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC 13681656 IVQBEBYGAUOXFN-UHFFFAOYSA-N 454.482 4.428 0 1 JIAF CC(C)CCN1CCC(CNS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1 20581272 CSJSIXHRAYTCTI-UHFFFAOYSA-N 465.563 4.458 0 1 JIAF CCc1ccc([C@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1CC 26830486 OWEBPOZOUHRVAW-RPLLCQBOSA-N 482.646 4.496 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)cc1)C(=O)O 28460345 BUOFCYNMGVUTSM-DEOSSOPVSA-N 491.569 4.475 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCc2ccccc2)co1 29213524 AXLHXZFESBJRKM-XPGLHSPVSA-N 474.557 4.168 0 1 JIAF COc1ccc(NS(C)(=O)=O)cc1CN1CCC(=O)[C@H](C(c2ccccc2)c2ccccc2)C1 34000599 OUZIRKFLOMRWDA-XMMPIXPASA-N 478.614 4.290 0 1 JIAF Cc1cc(Nc2cc(C3CC3)n[nH]2)nc(Nc2ccc(CCC(=O)NCCCN3CCCC3)cc2)n1 35936371 PWMSWNHOIGHCIX-UHFFFAOYSA-N 488.640 4.407 0 1 JIAF O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O)NCC1CC1 71340423 AUCAWWLYHRHMIO-UHFFFAOYSA-N 478.596 4.462 0 1 JIAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82127934 XIQRBPQTQSANMZ-UHFFFAOYSA-N 484.000 4.379 0 1 JIAF O=C(N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C1CC1 95573057 WSKHJOJDBIXEBG-DEOSSOPVSA-N 485.519 4.479 0 1 JIAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)nc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)C1 95577966 ZHOOOMAZUUPUMY-UYEOAAJESA-N 475.980 4.253 0 1 JIAF COc1cc(N2Cc3ccc(Cc4cccc(F)c4)nc3C2=O)ccc1OCCN1CCCC1 95589609 GAAMNPMSLIHUDL-UHFFFAOYSA-N 461.537 4.455 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688339 DGGJSEMSEUAJQA-CEYNDMKZSA-N 485.600 4.180 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)NC[C@@H]1C 95688909 XXTDQFHOFKGJNQ-WJONJSRFSA-N 474.989 4.078 0 1 JIAF CCOCc1cc(OC)c(-c2csc3c(N(CCOC)CC4CC4)c(OC)nn23)c(OC)c1 96172568 YQBVJKCCGYMMEH-UHFFFAOYSA-N 475.611 4.488 0 1 JIAF CC[C@@]1(C[C@@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCOc2ccccc21 101061973 ODORCXXMUXNBOZ-XZOQPEGZSA-N 476.451 4.249 0 1 JIAF COc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc12 103268747 ZFEJQHCMUOAXSF-UHFFFAOYSA-N 493.585 4.024 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2ccc(C)c(C)c2)cc1 103276560 XOTQFBUCGASKPJ-HXUWFJFHSA-N 454.621 4.468 0 1 JIAF NC(=O)c1ccc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)nc1NCc1cccc(F)c1 115457981 ZMZAKBCAMLVUNN-CALCHBBNSA-N 468.964 4.329 0 1 JIAF CNS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1 149071779 YIIIGFOFCJCKBI-UHFFFAOYSA-N 471.387 4.369 0 1 JIAF CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 169348970 HFJGEVRDHDCFTO-KRWDZBQOSA-N 451.548 4.268 0 1 JIAF CC(C)C1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1 198845942 BHIUZQMWXHROMU-UHFFFAOYSA-N 494.617 4.052 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(OC)c(O)c1 299877379 HDGFSYSWUMSHOG-HHRMVHDGSA-N 469.534 4.340 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028423 YCEWAFWTXXSORH-NDXORKPFSA-N 457.621 4.493 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2cccc(I)c2[nH]1 587183593 FFOWDXRUXKWXBQ-GFCCVEGCSA-N 489.098 4.015 0 1 JIAF O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F)n1ncc2ccc(Cl)cc2c1=O 587651075 BGZORWNIQNQTMK-QZTJIDSGSA-N 455.852 4.298 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(OC)c3OC)c(=O)c3ccccc23)c(O)c1 587666319 CZLKPYNOPRYLCQ-UHFFFAOYSA-N 473.529 4.321 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCN1CCOCC1 587773157 JOGUJLNOWYQAJM-GYCJOSAFSA-N 493.417 4.322 0 1 JIAF CCOC(=O)C[C@]1(C2CCC2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962619004 GSYYQNFBXXJQNN-CPJSRVTESA-N 459.539 4.084 0 1 JIAF CCOC(=O)CCC[C@@]1(c2ccccc2OC)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707676 XYBWTWPHXPUWPS-XXBNENTESA-N 483.458 4.429 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Br)c2nsnc12 963154504 XWPJXLJDUKERJQ-BXUZGUMPSA-N 497.396 4.246 0 1 JIAF COc1cc2c(cc1OC)[C@@]1(CN(C(C)C)C[C@H]1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795628 KEPFGTMCNZYLOE-WRHNGFHOSA-N 475.589 4.008 0 1 JIAF Cc1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c([C@@H]4CCC(=O)N4C)cc3[nH]2)s1 1772615486 FSFGCNSEUFOTBJ-IBGZPJMESA-N 482.587 4.484 0 1 JIAF Fc1cccc(CN=c2nc(Oc3c(F)c(F)c(F)c(F)c3F)[nH]c(N3CCCC3)n2)c1 1857654968 KEJZUUCEVBKOBB-UHFFFAOYSA-N 455.362 4.133 0 1 JIAF CCc1c(N(CC)C2CCOCC2)cc2occc2c1C(=O)NCc1c(OC)cc(C)nc1O 1857749196 JYHWESDDXSBHEO-UHFFFAOYSA-N 467.566 4.348 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](O)[C@H](C)C[C@]4(OC(=O)C=Cc4ccccc4)C(=O)[C@@]23C)C1(C)C 2356393700 QCKPTJDZJCTEOL-MAQJYZKNSA-N 496.644 4.036 0 1 JIAF COC(=O)C=C(C)CC[C@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@H](O)[C@@]2(C)C(CO)=CCC[C@H]12 2356624926 ULEQWUMXYWDQSB-OFKYEGERSA-N 484.633 4.394 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4153888 GKFYKRNMRXUPAB-OKQKXCLKSA-N 462.949 4.493 0 1 JIAF Cc1ccc(OC[C@@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)C[C@H]2Oc2ccc(C)cc2)cc1 5833637 SVNDYEFTLZCTEX-HSALFYBXSA-N 465.941 4.493 0 1 JIAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@@H](n3cnc4c(NC5CC5)nc(N)nc43)C1)OC2 26728154 IRYJGKPAUCFPPO-SPQCGPJOSA-N 468.454 4.142 0 1 JIAF Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n(C)c1=O 27427869 XUQRTFOGHOLBQQ-SEYXRHQNSA-N 452.554 4.420 0 1 JIAF C[C@H](NC(=O)Nc1ccc2c(Cl)c(OCCSC(=N)N)oc(=O)c2c1)c1ccccc1 28757992 BIQOZGUOXPUBER-LBPRGKRZSA-N 460.943 4.335 0 1 JIAF O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCCC2)C1 29128273 JUBJYIBDDUCCTO-MHZLTWQESA-N 492.620 4.128 0 1 JIAF CO[C@H]1O[C@H](COc2cccc(C(C)C)c2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(OC2CCCCC2)cc1 49053369 OXXQOFGSXZPZQM-DFLSAPQXSA-N 486.605 4.441 0 1 JIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 73162721 YHTPARKKKMQWNN-VWLOTQADSA-N 498.545 4.481 0 1 JIAF O=C(OCCCCn1c(-c2cccnc2)nc2c(NCc3ccccc3)ncnc21)C(F)(F)F 82178396 HFZXEDYPQGDNHD-UHFFFAOYSA-N 470.455 4.386 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 82213342 VBIYJSYJTKRAIN-FVWMOZJVSA-N 478.633 4.286 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2 95688328 KZQLWMFDTATSFP-GOHWNWGWSA-N 497.636 4.050 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95875148 IYTVWWNZWZBHQV-KCHLEUMXSA-N 494.632 4.415 0 1 JIAF CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)C3CCC(F)(F)CC3)cc2)s1)C(=O)O 96272769 BSBNHRIHRUYWIG-KRWDZBQOSA-N 465.522 4.413 0 1 JIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3C[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@@H]12)[C@@H]35 100780023 XDKZYFZYOVAAKJ-ZOLUNIHESA-N 496.644 4.043 0 1 JIAF endogenous,in-man O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc([C@H]2CCN(c3ccnc(F)c3)C2)c1 103271353 XJVHQVSZWYUGJK-KRWDZBQOSA-N 467.504 4.176 0 1 JIAF O=C1NC[C@H](C(=O)Nc2cc(-c3cccc(COCCC(F)(F)F)c3)n(-c3ccccc3)n2)O1 169707258 WNBLVDIGTNIKSK-LJQANCHMSA-N 474.439 4.055 0 1 JIAF CN1CCN(c2cc(Nc3ccnc4cc(Cl)ccc34)cc(N3CCN(C)CC3)c2)CC1 198703128 OQMAHRYYHFXPBK-UHFFFAOYSA-N 451.018 4.135 0 1 JIAF CCCc1[nH]c(=O)c(Cc2cc3cc4c(cc3nc2NC)OCO4)c2cc(OC)c(OC)cc12 201605182 HQHPOVRMMNJFSK-UHFFFAOYSA-N 461.518 4.407 0 1 JIAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN(CCO)CCO 221026742 AZSGJTXCLLMVJY-UHFFFAOYSA-N 489.538 4.411 0 1 JIAF COc1cccc(-c2c(C)cnn2C)c1C(=O)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 221039575 FQGVMFCTXQTZLC-UAGQMJEPSA-N 486.498 4.071 0 1 JIAF CN(C)[C@]12C[C@H](OC(=O)CN3CCC(O)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 253666894 PZDNXCCXVDVOLA-GCNJZUOMSA-N 462.634 4.037 0 1 JIAF O=C(O)c1cccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586956727 UBKJWZLNNHFHDA-UHFFFAOYSA-N 453.907 4.333 0 1 JIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587168489 XYNNKTZBDCPCOU-UHFFFAOYSA-N 496.549 4.291 0 1 JIAF C[C@@]1(c2ccc(N3CCNCC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337443 VNIWWUUEGGXSQD-AHWVRZQESA-N 450.485 4.354 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4c1c(O)c1ccccc1c4O)[C@@H](C2)C3=O 587448210 APYAHBQOODNUAD-HMILPKGGSA-N 450.446 4.495 0 1 JIAF COC1=C(c2ccc(OC)cc2)Oc2cc(O)cc(O)c2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587453344 NZKXEXVVLPDJKZ-CLYVBNDRSA-N 474.465 4.166 0 1 JIAF CC(C)(C)OC(=O)N1CCOC[C@@H]1C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582531 LZIGWAJTUISDHF-ZCPGDWHISA-N 455.507 4.139 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(-c2ccccc2)nn2cc[nH]c(=O)c12 587588575 TXIGQPITKSEEEG-CJFMBICVSA-N 451.438 4.098 0 1 JIAF COC(=O)[C@]1(Cc2c(C)[nH]c3ccc(F)c(Cl)c23)CN(C(=O)OC(C)(C)C)CCC1=O 587631724 JUZLXSSOXQGEGU-JOCHJYFZSA-N 452.910 4.181 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(I)ccnc2N(C)C)N1 587737852 HTUMFHXZAWHBKR-ABKXIKBNSA-N 490.158 4.277 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3(CCNCC3)Oc3cn(C(C)(C)C)nc32)N1 587759092 KGMWRCLXXDDSID-LFVRLGFBSA-N 477.422 4.222 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1(C)C 587767038 HXTUWPVJBBQOEF-DGIMUSOZSA-N 485.394 4.136 0 1 JIAF CC(C)N1CCN(CCNC2CCN(C(=O)c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618009360 NWFOTLYJQUNNJD-UHFFFAOYSA-N 473.665 4.055 0 1 JIAF O=C(NCCCn1ccnc1)c1cc([C@]2(C3CC3)c3cccc(F)c3CCN2[C@@H]2CCSC2)c[nH]1 962696917 AJJOZYRHNFRAAO-JIPXPUAJSA-N 493.652 4.188 0 1 JIAF Cc1nc2ccc(F)cc2c(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c1C 1857603478 RPIXMAROLKBRSG-DYVFJYSZSA-N 490.505 4.106 0 1 JIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)[C@@H]4C=CC[C@H](C)C4)CCC[C@@H]3[C@H]2[C@@H]1C 2356294406 UJCQCGGFEFJKIU-KVIAHQIISA-N 455.595 4.432 0 1 JIAF C[C@@]1(CO)[C@H]2Cc3sc(NC(=O)C4CCC4)nc3[C@H](CC(=O)Nc3ccccc3)[C@@]2(C)CC[C@H]1O 2356619506 IWMHBOGKQVZTTB-RUWXUNTNSA-N 497.661 4.326 0 1 JIAF COC(=O)[C@]1(CNC(=O)C(C)(C)C)CC(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 203469822 BHCZMVIVCMGTKX-GJZUVCINSA-N 486.996 4.144 0 3 JIAF Cc1ccc(S(=O)(=O)NCCS[C@@H]2c3ccccc3COc3ccc(C(=O)O)cc32)cc1 3790697 IXFKOWVYYUPNQU-HSZRJFAPSA-N 469.584 4.387 0 1 JIAF C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13547334 QBYUNVOYXHFVKC-AQSKMNELSA-N 483.715 4.427 0 1 JIAF biogenic,in-vitro COc1ccc(CC(=O)NC[C@@H](c2ccccc2OC)N2CCN(C3CCCCC3)CC2)cc1 22940884 IPHLJEAOWLQDBF-SANMLTNESA-N 465.638 4.054 0 1 JIAF COc1ccc([C@]2(Cc3cc[n+]([O-])cc3)CCN(C(=O)OC(C)(C)C)C2=O)cc1OC1CCCC1 27325085 PKUYHRMPDZBAFY-HHHXNRCGSA-N 482.577 4.298 0 1 JIAF O=C(O)C[C@@H](c1cnc[nH]1)N(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl 28130224 OEZOBCNXXBNPAD-AWEZNQCLSA-N 492.381 4.367 0 1 JIAF COc1ccccc1N1CCN(C[C@H](O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1 40405021 FQLKGXYFBYVAEC-QFIPXVFZSA-N 486.568 4.031 0 1 JIAF N=c1oc2ccccc2cc1C(=O)N1N=C(O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 45253229 CCMZSUGULWETKB-MXXWWZHRSA-N 461.477 4.290 0 1 JIAF Cc1ccc2c(c1N1CCN(C)CC1)C(=O)C[C@H](C)N2S(=O)(=O)c1ccc2ccccc2c1 66262566 YCFBZCBUEYCCEX-IBGZPJMESA-N 463.603 4.070 0 1 JIAF O=C(NC[C@H]1NCCc2ccccc21)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179267 MEVQGCOXDGMFDG-XMMPIXPASA-N 468.561 4.061 0 1 JIAF C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC[C@@H]1CCCN1C 82070898 PHDGSRQODJTHLD-ABAIWWIYSA-N 493.404 4.135 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C 95691865 UTSKQZKBDSTIJA-SAHWJRBASA-N 489.016 4.420 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1ccccc1 95702314 UFTAWPWKUOWBOI-XMERXJNXSA-N 477.580 4.240 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100989904 HGXDYBCPHNQUIY-FWDASRDPSA-N 452.554 4.153 0 1 JIAF C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)O[C@H](CC1CCCCC1)C(=O)N1CCOCC1 141243566 GMITXZKKLJUEMR-YADARESESA-N 489.632 4.279 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(Cc2ccccn2)C1=O 141787043 GMRAAWWRBRNSQO-BHOIILBASA-N 458.606 4.108 0 1 JIAF CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C5CC5)cc4OC)c3)cnnc21 150216396 LYBURRCIXUSBMB-UHFFFAOYSA-N 452.511 4.264 0 1 JIAF CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cccnc5)c4)c3)sc2C1 167950278 RFKLFDDYWINTRI-UHFFFAOYSA-N 483.597 4.375 0 1 JIAF O=c1[nH]c(Cc2ccccc2-c2cccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1 169699886 KMHOALJLTLFQSK-UHFFFAOYSA-N 455.440 4.143 0 1 JIAF CCCCc1ccc(C(=O)OC2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 202176070 RNMYZABQYZVUBE-MHZLTWQESA-N 498.574 4.108 0 1 JIAF Cc1cc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@@H](C)C[C@@H](C)C4)CC3)co2)ccc1F 211296190 GUCPCTHHCYQSTE-BGYRXZFFSA-N 470.633 4.485 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(F)cc(Cl)c3)cc2[nH]1 231511434 CKZSEIKKUZXVRV-QHCPKHFHSA-N 466.856 4.388 0 1 JIAF CO/C=C(C(=O)OC)/C(C)=C/C=C/c1ccc2c(c1)OC(C)(C)[C@H](OC[C@H]1OC1(C)C)CO2 238734542 GQNXUZDKRRAAIW-MNDSAVMXSA-N 458.551 4.462 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](OC(=O)/C=C\c5ccccc5)[C@@H](C)C[C@]4(O)C(=O)[C@@]13C)C2(C)C 255260909 QIOHKPDNCSVMPP-BNJBWGGCSA-N 496.644 4.036 0 1 JIAF CO[C@@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@H]1N 261149395 ONTRCLASDGSJHY-KKJNKLJWSA-N 485.510 4.251 0 1 JIAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586966787 NDJRQXOHWBKIHZ-UHFFFAOYSA-N 479.415 4.467 0 1 JIAF COc1cc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c2cn1 586995814 JJRMXRFBKIAJRC-OAHLLOKOSA-N 461.360 4.408 0 1 JIAF O=C(NCc1nc2c(I)cnc(Cl)c2[nH]1)c1cccc(C(F)(F)F)c1 587111621 NEWOWSLCWWWVAL-UHFFFAOYSA-N 480.615 4.165 0 1 JIAF Cc1cc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc2c(C)n1 587172628 JYWPWZFLJHOVNO-MRXNPFEDSA-N 460.557 4.348 0 1 JIAF CN(C)CCOc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238795 FZUQVDHQPXTZJA-WVFSIPRWSA-N 458.603 4.058 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCCCC3)nc3ccccn3c2=O)N1 587790369 BOMUKUJJRYZIHC-SPLOXXLWSA-N 471.374 4.210 0 1 JIAF CCOC(=O)[C@@]1(c2cccc(OC(C)=O)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952526 IPBAZGZQVJRNCM-DEOSSOPVSA-N 477.479 4.089 0 1 JIAF COCCCN1C=C[C@]2(c3ccc(F)cc3C[C@@H]3CCCN32)[C@@H](Cc2ccc(F)cc2)C1=O 963101134 JJVXNHJVWMLWPE-RMDSEJHCSA-N 452.545 4.432 0 1 JIAF COc1cc([C@@H]2NCCc3c(C(=O)O)cccc32)cc(Br)c1OCc1ccncc1 963129457 FDHASLQKDKOUTQ-NRFANRHFSA-N 469.335 4.365 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2F)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963143183 KWPIGJNLAQFDEO-OPAMFIHVSA-N 498.960 4.379 0 1 JIAF CC(C)CS(=O)(=O)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963172487 CYWUQCGTWVMMCE-VQIMIIECSA-N 475.916 4.477 0 1 JIAF COc1cc(OC)c2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@]21NCCc2ccc(O)cc21 963352129 JHRPRULSRQSBQM-MHZLTWQESA-N 461.514 4.249 0 1 JIAF CCOC(=O)C[C@]1(c2ccccc2I)NCCc2cccc(Cl)c21 963392197 YOUJOVMWIHUUAC-LJQANCHMSA-N 455.723 4.287 0 1 JIAF CCO[C@@H]1C[C@@]2(c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)C12CCOCC2 963446344 JZOYKAHLPNXNGB-SXDGJLEOSA-N 474.557 4.121 0 1 JIAF Cc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)nc(N2CCCCC2)n1 963452683 ZGQAPIICDHRDES-AZGAKELHSA-N 495.583 4.498 0 1 JIAF O=C(N[C@H]1CCC[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1cc(Cl)ccc1-n1nccn1 1772607125 OKKVUPBBNRBYFO-HOTGVXAUSA-N 450.852 4.098 0 1 JIAF CCS(=O)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 1857547057 BDCRVDBKJOKGES-UHFFFAOYSA-N 457.983 4.093 0 1 JIAF CCOc1ccc(Br)cc1[C@@H](C)NC(=O)N(C)S(=O)(=O)c1ccc(C)cc1 1857630323 MBORXUHYZDLNPK-CQSZACIVSA-N 455.374 4.248 0 1 JIAF CN[C@H]1[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)C[C@@H]1OC 2356598623 VPLNNEMLBWLRFQ-LIVCRJNESA-N 491.713 4.472 0 1 JIAF COC(=O)CCCN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)C1=O 2356789722 DPLMOSJQNNREIB-QSDOIXJLSA-N 485.621 4.208 0 1 JIAF CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O 13125880 OPXNTLLOGOQFCA-NRFANRHFSA-N 487.350 4.398 0 3 JIAF Cc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccccc3)CC(=O)N12 61931354 PYKYSYKNCZQVNP-GOJGNYKUSA-N 452.554 4.472 0 3 JIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4050905 WQXNIOJRRVICOU-CKUXNOBLSA-N 497.364 4.400 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4076349 IJTAUWWEGBFACX-ZWSUVBHBSA-N 464.949 4.160 0 1 JIAF CC[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCC3=CCCCC3)c2c1 12139789 VUOZOOLLRUYBNO-IBGZPJMESA-N 471.623 4.102 0 1 JIAF O=C(O)C[C@@H]1C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccc(F)cc21 13601272 BXFWVCIZIHZSSC-ZDUSSCGKSA-N 452.385 4.195 0 1 JIAF CO/C=C(C(=O)OC)/C(=C\C=C/c1ccc2c(c1)OC(C)(C)[C@H](OCC=C(C)C)CO2)CO 14717725 NONWIHHDNSSAAO-NRGSNUTESA-N 458.551 4.223 0 1 JIAF endogenous,in-man CC(=O)Oc1c(C(C)C)cc(C=O)c2c1O[C@H](OC(C)=O)[C@@H]1C(C)(C)C[C@@H](OC(C)=O)C[C@]21C 14820723 CQDZQTONPJXABO-MUWNDDQRSA-N 474.550 4.455 0 1 JIAF biogenic COc1ccc(NC(=O)N2CC[C@H]3CC(=O)N(CCc4cccc(OC)c4OC)CC[C@H]3C2)cc1 15672771 RUPNBURHFUMKJG-SFTDATJTSA-N 481.593 4.048 0 1 JIAF biogenic COc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c(C(=O)O)c1 28604271 NIJXXPYQQVGDTP-UHFFFAOYSA-N 494.447 4.465 0 1 JIAF CC(C)N(Cc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40379017 REQWQXWXJFMGGM-NRFANRHFSA-N 465.342 4.117 0 1 JIAF CCCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1 45368742 PYPHZFKZPWVUSJ-HSZRJFAPSA-N 460.622 4.038 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ncc(C(C)(C)C)o2)CCCCC1 64539964 GRQMATBKELVAAS-LEWJYISDSA-N 463.569 4.108 0 1 JIAF Oc1ccc(OC[C@H](O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1 64548328 CWZMHDVAIXMPTQ-GOSISDBHSA-N 482.631 4.124 0 1 JIAF O=C(NCCCN1CCCC1)c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 82180793 AYNBNLMQPIWZCL-ISKFKSNPSA-N 455.643 4.197 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198393 RRSYBRGERYEOAB-YVQXBFCVSA-N 478.633 4.459 0 1 JIAF COc1cc2c3c(c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3N(C(=O)C(F)(F)F)CC2 84759609 PPWPTDBHVTTYBB-ZDUSSCGKSA-N 467.440 4.028 0 1 JIAF O=S(=O)(N[C@@H]1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(Cl)s1 95579518 ISKSUBAAYHUDJC-GFCCVEGCSA-N 455.816 4.140 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95862228 VYDAAMPIABWJJO-QZMQVMSPSA-N 494.463 4.412 0 1 JIAF CC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872383 LDHWEOLOVLYLEC-PGRDOPGGSA-N 496.608 4.449 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@H]34)cc2)cc1 95874019 CQKYAAARFUOYLE-MUPNOLHXSA-N 470.613 4.356 0 1 JIAF COc1cccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c4ccccc4nc-3c2O)c1 100705416 SCSJPRHLASFGNG-UHFFFAOYSA-N 478.559 4.130 0 1 JIAF CCOc1ccc(-c2nn(-c3ccccc3)cc2C2=NO[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 101819980 RMEOYYXZIVFGCS-JYFHCDHNSA-N 478.508 4.231 0 1 JIAF Cc1c(C(=O)NCC(c2ccccc2)c2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 101994028 ZDAMFRLOTBTJOY-UHFFFAOYSA-N 468.340 4.284 0 1 JIAF CNc1ccc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ccc(-c4cnn(C)c4)cc23)cn1 103129529 FNIVQLRCXVGJSR-LJQANCHMSA-N 470.533 4.216 0 1 JIAF N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC1 115456164 CBTXUDOZDSTTCZ-GASCZTMLSA-N 451.402 4.366 0 1 JIAF COc1ccc(CCNC(=O)c2cccc([C@H]3SCC(=O)N3c3ccccc3OC)c2)cc1 169343558 WRTSXBYNFDTMSK-AREMUKBSSA-N 462.571 4.455 0 1 JIAF COc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3nc(-n4c(O)ccc4O)nn32)cc1 169686865 BEAKSISLSYBNFF-GOSISDBHSA-N 480.322 4.365 0 1 JIAF CC(C)OC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc([Sn](C)(C)C)cc1)N2CCF 169983083 YSSRHJJPMMULOU-DAEVXTAOSA-N 482.228 4.089 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](C(=O)N3CC[C@@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)cc1 205483503 LAPFCMAWXHJNDO-TXNHNGTOSA-N 496.673 4.289 0 1 JIAF COc1ccc(-c2c[nH]cc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)c2=O)cc1 221498757 YTXBYKUQCJKNTG-JAIQZWGSSA-N 452.470 4.124 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341 253634860 URWDYRQKPWUVAP-IKETYLIHSA-N 489.656 4.117 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CCc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 299878269 ISUMDRAWYCHJOD-NQHRYMMQSA-N 466.622 4.161 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)c(C)nc2[nH]1 586934614 CUXOLQVTEHUVKZ-OAHLLOKOSA-N 483.457 4.418 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc2c1 587148375 IOGJFNGNDAHYFE-ZDUSSCGKSA-N 478.293 4.296 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc(Cl)nc5F)[nH]c4c3)cc2)CC1 587178065 OFBBBPNDEFQHDK-UHFFFAOYSA-N 478.959 4.417 0 1 JIAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc(Cl)c2[nH]1 587202825 LPHUBRJNIVCXOB-AWEZNQCLSA-N 452.692 4.421 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589714 QGHLZSRHXLWKHT-BKMJKUGQSA-N 459.454 4.302 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587836361 TUBQXULUQXWDHE-GTJPDFRWSA-N 450.304 4.048 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)c(S(N)(=O)=O)c2)(C2CC2)N1 587840643 MCNVXRWFLZXIGD-DGIBIBHMSA-N 473.795 4.077 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCC(=O)c2ccc(S(C)(=O)=O)cc2)N1 587851298 VMDMDINVYZYTSO-YEJXKQKISA-N 468.388 4.404 0 1 JIAF CCOC(=O)[C@]1(c2cc(Br)ccc2OC)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962631086 QGSBFFGQRUBBHZ-LFVRLGFBSA-N 478.383 4.158 0 1 JIAF CCOC(=O)CCCCC[C@@]1(c2ccccc2CN2CCC2)NCCc2nc3ccccn3c21 962982724 JOUKJPCVCJFOLI-NDEPHWFRSA-N 460.622 4.443 0 1 JIAF Cn1nccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(Cl)c3)c(F)c2)c1 1772644783 SQORFOZXPKNCGG-OAQYLSRUSA-N 483.906 4.126 0 1 JIAF COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccc(O)cc3)=NO2)cc1O 1772647406 GYZDNQDCWZZJFK-RUZDIDTESA-N 451.475 4.200 0 1 JIAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@@H]3c2ccc(C(F)(F)F)cc2)ncn1 1911586827 HAOUFCWTXNTIAB-MHXAIHSWSA-N 497.569 4.460 0 1 JIAF CC(C)[C@H](CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)O 2356493938 LRBORSRGSBLHKA-LUVIBLJBSA-N 478.714 4.196 0 1 JIAF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)C=CSC)[C@@H](C)[C@@]21C 2356617889 WAJCGTCCWFRXDF-WGGAAQSISA-N 478.607 4.325 0 1 JIAF COC(=O)c1c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c(C)c(OC)c2c1[C@@H](O)OC2=O 2356832243 JTZRGALJGAWNLX-HYHWQSFMSA-N 490.593 4.324 0 1 JIAF COC(=O)c1c(OC[C@@H]2[C@](C)(O)CC[C@@H]3C(C)(C)CCC[C@]32C)c(C)c(OC)c2c1[C@H](O)OC2=O 2356832245 JTZRGALJGAWNLX-WKZXBDOGSA-N 490.593 4.324 0 1 JIAF O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 201466863 YWPNHIZJGSNNJX-QGZVFWFLSA-N 450.347 4.333 0 3 JIAF CC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 770687 YYSPJYJRMSRMNE-KOSHJBKYSA-N 469.601 4.199 0 1 JIAF COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487340 CZURBOWIGKUKIR-QHCPKHFHSA-N 468.594 4.107 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)c1 4080453 AOESRFDHRSLSDJ-GMAHTHKFSA-N 454.910 4.401 0 1 JIAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)N[C@@H](C)c4cc(OC)ccc4OC)c32)cc1 9115944 HLRLIERTIYLYGL-SFHVURJKSA-N 488.588 4.261 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3cc(Cl)ccc3C)CC1)[C@H]1CCCCN1C2=O 9778924 JLBUEXUXCMBAHK-BWKNWUBXSA-N 498.023 4.106 0 1 JIAF CCOc1ccc2c(c1)[C@@H](SCC(=O)N1CCN(c3ncccn3)CC1)CC1(CCCCC1)O2 20280073 NBNMBPCBIUOQHJ-QHCPKHFHSA-N 482.650 4.484 0 1 JIAF CN(C)C[C@@H]1CCn2cc(c3ccccc32)[C@@H]2C(=O)N=C(O)[C@@H]2c2cn(c3ccccc23)CCO1 29061555 DRIXYLZMWNQAEJ-LGIRGXTLSA-N 470.573 4.311 0 1 JIAF NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2 34358154 RFDXYECCXDKBMJ-UHFFFAOYSA-N 479.874 4.316 0 1 JIAF COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](C(N)=O)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C 35259607 XJFWWZGHHKYPJD-WEVXLUSXSA-N 487.622 4.007 0 1 JIAF Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cc(F)cc2n1 40401142 QEDKPWFZXOCKMT-LJQANCHMSA-N 462.569 4.181 0 1 JIAF O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCc3ccccc3)CCC2)n1 59783855 HGTLOKDXNMQMEE-QWCIBIBSSA-N 488.631 4.474 0 1 JIAF COc1ccc(CNc2nc(N(C)C[C@H](O)c3ccccc3)nc3cc(OC)c(OC)cc23)cc1 82126639 RIAPDCMPMHFUCX-QHCPKHFHSA-N 474.561 4.438 0 1 JIAF COc1ccccc1CCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1 82143000 IBWBCLNOUGEWTH-UHFFFAOYSA-N 472.501 4.059 0 1 JIAF O=C(O)[C@H](c1ccccc1)N1CCO[C@@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1 95576221 DCPIUFZZSDRFTC-REWPJTCUSA-N 479.404 4.363 0 1 JIAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccc1 95702236 VJIXGHFEJSVHCN-BCQCSXDESA-N 494.657 4.254 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3C)cc1 95793614 FNXFPPYQKSYJER-YGPDHOBYSA-N 475.633 4.336 0 1 JIAF CCO[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](OC(=O)c5ccccc5)[C@@H](C)C[C@]4(O)C(=O)[C@@]13C)C2(C)C 96927187 XSRBDRDDYZWSTJ-QWIOHPELSA-N 484.633 4.026 0 1 JIAF CC(C)[C@H](CC[C@@H](C)[C@H]1CC(=O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@@H]3O)[C@@H](C)O 118920015 LRBORSRGSBLHKA-QUSZBWKJSA-N 478.714 4.196 0 1 JIAF COC1=CC(=O)O[C@]2(/C=C/c3ccc(O)cc3)[C@H]1[C@H](c1ccc(O)cc1)[C@H]2c1cc(OC)cc(=O)o1 135654252 BYNFPGYGSIGGGC-PFKAFFFUSA-N 488.492 4.096 0 1 JIAF C[C@@H](N1CCc2nc(-c3cccs3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343650 ZODUNSQTJBFVRB-JLCFBVMHSA-N 473.574 4.076 0 1 JIAF O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(-c2ncc(C[C@@H](O)CO)cc2F)cc1 207252289 AMUZKWZDRNKLNY-MRXNPFEDSA-N 457.914 4.299 0 1 JIAF COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NC2CCCC2)n1 299863724 PRWCKNIXNUCLQX-UHFFFAOYSA-N 458.994 4.061 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)c2ccccc2OCc2ccccc2)C1 299875991 DWOLDUSHFSYVIQ-VBSYDLGNSA-N 496.648 4.189 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 299882725 QFHTZAMNBSAMAX-AOHZBQACSA-N 453.970 4.292 0 1 JIAF COc1ccccc1N1CCN(CCCCN2C(=O)N[C@@]3(CCCC[C@@H]3c3ccccc3)C2=O)CC1 474609323 PJVKIZKDVPRLST-FUFSCUOVSA-N 490.648 4.246 0 1 JIAF COc1ccc(-c2nc3cc(F)cnc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947771 FGWORGBNVDEFOJ-UHFFFAOYSA-N 477.315 4.336 0 1 JIAF COC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587172981 OWWQMYPPSWCVDA-MRXNPFEDSA-N 489.551 4.123 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2C(=O)CCC2=O)(c2ccccc2Cl)N1 587694286 GQQFSFBZJJKYDV-XUSGNXJCSA-N 465.750 4.168 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(C(=O)O)n(C)c2)(c2ccccc2C(=O)O)N1 587757456 VQZYHFACEXNEMU-SPSFWMDKSA-N 487.325 4.149 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759059 RWMKNSSYOAHHSL-AMXDTQDGSA-N 458.331 4.253 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12)OCC(C)(C)CO3 587836929 CCJMRUHNPVDARL-KZHMKSOLSA-N 496.417 4.306 0 1 JIAF CCCn1nc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)c2ccccc2c1=O 587863643 OPONNVTURIVXIX-UHFFFAOYSA-N 456.424 4.386 0 1 JIAF COc1ccc(CN(C)C(=O)c2ccc3c(c2)CC[C@@H](C)N3C(=O)c2ccc(O)cc2O)cc1 653667309 ZQLXLPNBWGVBKS-QGZVFWFLSA-N 460.530 4.360 0 1 JIAF COc1ccc(Br)cc1[C@]1(C(=O)O)c2ccsc2CCN1Cc1cccn1C 962377523 RPBIFRJVZODVDP-NRFANRHFSA-N 461.381 4.244 0 1 JIAF Cc1cc([C@@]2(CC(=O)C(F)(F)F)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(C)o1 962636861 KCFYVGNUBBQKBB-DHIUTWEWSA-N 460.452 4.308 0 1 JIAF CC1(C)OC(=O)C([C@@]2(C3CCCC3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C(=O)O1 962963590 XTQNUQATNIZZPQ-DEOSSOPVSA-N 481.511 4.195 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1occc1C(=O)O 962998231 TYSUPSBTOZPJKG-QHCPKHFHSA-N 483.904 4.396 0 1 JIAF Cc1cc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc(N2CCCCC2)n1 963190876 YFXRKIKAWUDTBR-CRAIPNDOSA-N 454.880 4.136 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cn(C)nc1C(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963775524 JMZMHHOAXGACRS-HSZRJFAPSA-N 494.498 4.213 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1c(C(F)(F)F)nn(C)c1O 963841126 HRUPMTJVJMRHPK-CXAGYDPISA-N 469.460 4.179 0 1 JIAF CN1CCN(c2ccc(-c3cn4c(-c5cccc(OC(F)(F)F)c5)cnc4cn3)cn2)CC1 1857549782 FGMCIZAAWAYVHT-UHFFFAOYSA-N 454.456 4.109 0 1 JIAF O=C(NCc1ccccc1)N1CCC(N=c2[nH]c3ccccc3n2Cc2ccc(F)cc2)CC1 1857642408 QNYSFLCCSLKCRP-UHFFFAOYSA-N 457.553 4.432 0 1 JIAF Fc1ccc2c(c1)C[C@@H](N=c1[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@H]3CCC(F)(F)C3)[nH]1)C2 1857649045 VKNFFJYVRRTAGG-HOTGVXAUSA-N 494.443 4.114 0 1 JIAF C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356631924 SPDZANQDOPSYIR-WKFCWKOASA-N 490.725 4.484 0 1 JIAF Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12 2117216 SKUGZRGAYUSNFO-UHFFFAOYSA-N 463.530 4.078 0 3 JIAF biogenic CN(C)C1(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CCCCC1 12526225 QGXUUTYIYLVQIT-UHFFFAOYSA-N 494.455 4.244 0 3 JIAF CNC(=S)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2486601 HANWVDVZILLDHW-OAQYLSRUSA-N 455.624 4.062 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2)c(OC)c1 4296891 RUFKTKCIUJGLGL-UPVQGACJSA-N 471.985 4.051 0 1 JIAF COc1ccc([C@@H]2[C@H](C(=O)N(C)c3ccc(OC)cc3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 9776677 VFWASAJQZLHPOR-CLJLJLNGSA-N 490.556 4.295 0 1 JIAF COc1ccc(CNC(=O)c2ccc3c(O)nc4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1 20131853 XMEBKGLQGZXQLD-UHFFFAOYSA-N 482.587 4.061 0 1 JIAF CCCCN(CCCC)C(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27101453 SYIKFXHBNVKPBF-DHIUTWEWSA-N 489.657 4.220 0 1 JIAF CC1(C)CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C1=O 27206194 RYQPJXOPUYSISP-QFIPXVFZSA-N 462.590 4.478 0 1 JIAF COc1cccc(-c2nc(SC[C@@H]3C[C@](C)(O)CC(=O)O3)[nH]c2-c2cccc(OC)c2)c1 27440868 FCSIECLFLLQTBR-CYFREDJKSA-N 454.548 4.310 0 1 JIAF CSC[C@@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 27870041 HGJSCSCASKLPGW-XUWVNRHRSA-N 467.758 4.120 0 1 JIAF CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(OC)ccc5c4[C@]31CCN(CC1CC1)[C@H]2C5 28012144 RPOLGBPKNUMVDY-JXHHNEAKSA-N 455.602 4.493 0 1 JIAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3cccc(Cl)c3)CC1=O)C2 28649135 AFQWTQIBSNHRRF-SANMLTNESA-N 454.058 4.426 0 1 JIAF O=C(N[C@@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1cccnc1 29038756 GFQPGTMHAHWZHS-RUZDIDTESA-N 483.641 4.473 0 1 JIAF O=C(C1CC1)N(Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1F)CCO2)c1ccccc1 33140336 AABOQLOOQWZKQQ-UHFFFAOYSA-N 480.561 4.352 0 1 JIAF O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COc2ccc3[nH]ccc3c2)CC1 49036513 WCKHOZOGTGBXSD-JOCHJYFZSA-N 483.568 4.069 0 1 JIAF CN(C)C12C[C@H](OC(=O)CCN3CCC(O)CC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 59275643 BSRAWBYCTCKUOT-JQUSUITLSA-N 476.661 4.427 0 1 JIAF COc1ccc(N(C)C(=O)Cn2c3nc4ccccc4c(C)c3c(=O)n2-c2ccccc2)cc1 73196867 OCIFFDWRYLLNAF-UHFFFAOYSA-N 452.514 4.320 0 1 JIAF CCCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cc(OC)c(OC)c(OC)c1 82143347 ZYKOMDDHPBXCKX-UHFFFAOYSA-N 482.556 4.493 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95679884 BUUYOOGARHUGOJ-UYXZNNOOSA-N 497.611 4.294 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95875147 IYTVWWNZWZBHQV-IARZGTGTSA-N 494.632 4.415 0 1 JIAF COCCN(CC(C)C)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 96172588 GXPLRKKJUHGSJS-UHFFFAOYSA-N 463.600 4.344 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4nccc(-c5ccccc5)c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 101026976 DKEIJHBYXUNGCD-FWDASRDPSA-N 452.554 4.153 0 1 JIAF CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1[C@@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2 101035030 AHYXGZDCECWMIM-DPVFHYDVSA-N 458.537 4.221 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(C)cc3)CC(=O)[C@H](C)[C@@H]2c2ccc(C)cc2)CC1 103217339 PVRNAJAWPSTRIO-NAYZPBBASA-N 491.632 4.297 0 1 JIAF C[C@H]1C[C@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 137553090 HPHXKNOXVBFETI-METJCCSNSA-N 462.671 4.268 0 1 JIAF C[C@@]1(c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1 145437513 UKTPFPDAFCJVOO-RBUKOAKNSA-N 468.842 4.485 0 1 JIAF C[C@@H]1CC[C@@H](C(=O)NCc2cccc(Cl)c2F)N1C(=O)Nc1cn(C(N)=O)c2ccccc12 148470587 KOQCQUZUZKEKNV-YJYMSZOUSA-N 471.920 4.062 0 1 JIAF COc1cc(OC)cc(N(C[C@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 149471298 INWHLZUNIJSPHA-QFIPXVFZSA-N 473.455 4.109 0 1 JIAF C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1=O 205665053 FDDDDANKPKHJDW-MUUNZHRXSA-N 467.500 4.357 0 1 JIAF COCC[C@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(Cl)c1 209312464 OKHSITBCKZXSAM-FQEVSTJZSA-N 494.423 4.220 0 1 JIAF CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)cc3)n2)c1 299870559 WKNPEPVZECSPDZ-UHFFFAOYSA-N 451.380 4.126 0 1 JIAF CC1=C(c2ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)NNC(=O)C1 586958663 HRWCXQNODAKYPM-RTFZILSDSA-N 491.617 4.013 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@H]3CCC(=O)N(CCOC)[C@@H]3c3ccccc3Cl)[nH]c2c1 587063560 WNKHWPSZLDYMEA-MHECFPHRSA-N 469.969 4.416 0 1 JIAF CC[C@@H](c1nc2ccc(Br)c(O)c2[nH]1)n1cc(I)c(C)n1 587184509 AKMRFPPRTZLKHZ-NSHDSACASA-N 461.101 4.140 0 1 JIAF O=N[C@@H]1CCn2c(O)nc3cccc(c32)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587343554 CPVCBAYLMXHBDN-OTPAQWSUSA-N 459.433 4.380 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(C(O)(O)C(F)(F)F)=COc2ccc(Cl)cc21 587458780 BHEJBDUDYJSQCV-HXUWFJFHSA-N 470.827 4.378 0 1 JIAF C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586460 IIMSVCWIFJZELP-ARESOWRYSA-N 455.507 4.483 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CNc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587667430 NPLSRVMOOGYWIY-UHFFFAOYSA-N 472.545 4.376 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587792681 BYZWIXOELLDPMX-QKFKETGDSA-N 478.358 4.108 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@@H](C)C(=O)O 587795048 QDSOGQNRDLKASF-PVUDRZGPSA-N 452.320 4.462 0 1 JIAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cc(OC(C)C)c(Cl)cc2Cl)c1OC 587943204 QBQCHIXXFANIID-UHFFFAOYSA-N 460.310 4.091 0 1 JIAF NC[C@]1(c2ccc(Cl)c(Cl)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191276 GXOLYAWEVOEDTM-DOTOQJQBSA-N 453.675 4.467 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(CCNc3nccc(C)c31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807967 NRKXVIBRKGLJEW-LJAQVGFWSA-N 496.567 4.215 0 1 JIAF CN1CCC(C(=O)N2CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)CC2)CC1 1772625184 AMJUQLCPNJLRGT-UHFFFAOYSA-N 464.585 4.421 0 1 JIAF O=C1CCCCN1c1ccc(N2CCc3c(-c4nc[nH]n4)nn(-c4ccc(Cl)cc4)c3C2=O)cc1 1772648110 JOVHXCIFUKMKDQ-UHFFFAOYSA-N 487.951 4.031 0 1 JIAF CC(C)C=CC(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1c1ccccc1 2356542678 BCKFBSQASKVSKD-STXQHDJLSA-N 489.616 4.135 0 1 JIAF COc1ccc(C(C)=O)cc1Cn1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)sc1=O 61895534 KZFLQENTMQBOGE-UHFFFAOYSA-N 478.492 4.427 0 3 JIAF O=C(Nc1cccc(C(F)(F)F)c1)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12 205212331 KUVGEXGCSVJBSK-UHFFFAOYSA-N 464.831 4.463 0 3 JIAF CC1CCN(CC[C@@H](C)N(C)S(=O)(=O)c2cc(Br)c(Br)s2)CC1 1487237 ILUYQSJQCQHIFC-GFCCVEGCSA-N 488.311 4.404 0 1 JIAF CCN[C@H](C)[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 9133518 KRRFNOYEJSQDRL-NEPJUHHUSA-N 455.452 4.017 0 1 JIAF O[C@H](COc1cccc2cnccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22934108 VTMYSQYPVDIAEB-SANMLTNESA-N 453.586 4.382 0 1 JIAF CC(=O)S[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 27306593 YBHQSLRGUGJBNN-WOJBJXKFSA-N 475.950 4.429 0 1 JIAF CCCCCC[C@H](C)C(=O)C[C@@H]1C2=COC(C3=C(C)C[C@H](O)CC3=O)=CC2=CC(=O)[C@]1(C)O 38254955 MDZAMUBMPBLGAO-FRCHQXEGSA-N 456.579 4.267 0 1 JIAF biogenic O=C1CS[C@@H](c2c[nH]c3ccccc23)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 45288171 ICJYRQHSQDWPGP-QFIPXVFZSA-N 450.545 4.142 0 1 JIAF CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)[C@H]2c1ccc(Cl)cc1)C(=O)OC 62213066 PEZIVNYIFQKXIF-YYWHXJBOSA-N 450.023 4.485 0 1 JIAF O=C(Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O)NC1CC1 66076452 PKDXJJLJZIJIKB-UHFFFAOYSA-N 495.023 4.250 0 1 JIAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1cc(C)on1)N(CCCN)C(=O)c1ccc(C)cc1 72116700 GUXSBUIOWRGKPQ-OAQYLSRUSA-N 479.606 4.053 0 1 JIAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCC1CCCCC1 82071230 XGEQEKYMBPLJEB-JOCHJYFZSA-N 487.622 4.089 0 1 JIAF CCCCOCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82074246 COEFKDROPKZWAC-XMMPIXPASA-N 493.604 4.288 0 1 JIAF COc1cc2nc(N3CCSCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82119648 CFDBLFSBSBKTIJ-UHFFFAOYSA-N 479.650 4.277 0 1 JIAF CCCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144080 APOCJCRSLPUKSZ-IAGOWNOFSA-N 456.587 4.500 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cc(OC)ccc2OC)cs1 82194996 WFSQNYWNYRHBNT-WWMYMODYSA-N 461.628 4.100 0 1 JIAF Cc1cc(-c2ccccc2)nn1C(=O)c1nc(O)c2c(n1)N(c1ccccc1)C(=O)N1CCC[C@@H]21 84726367 ZOXGYHVSKBXTFZ-FQEVSTJZSA-N 466.501 4.451 0 1 JIAF O=C(Nc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1ccccn1 95796441 UKKLMDRIFFWDSG-QKBZBAIHSA-N 496.611 4.003 0 1 JIAF COc1cccc(CN2CCC3(CC2)CN(C(=O)C2CC2)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)c1 95865189 OAQBOJDIIXSOPB-VWLOTQADSA-N 489.616 4.005 0 1 JIAF COc1ccc(NC(=O)Cn2cc(CCNS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 96938662 LERCSXUOLSCXSO-UHFFFAOYSA-N 477.586 4.118 0 1 JIAF Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N/N=C/c1ncc[nH]1)c1nnc(C)n1-2 114766850 REQSRCJXMTYUJG-MUKDWXQFSA-N 492.996 4.063 0 1 JIAF COCCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CNCCO1 114822042 QZBVKLMNPZNSEU-OAHLLOKOSA-N 479.364 4.073 0 1 JIAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)s2)cc1F 200507923 VRGLWZSDHZCAOI-UHFFFAOYSA-N 452.939 4.419 0 1 JIAF CC1(C)CN2CCC[C@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1 230815671 XBIMZDZZPNFVOV-LJQANCHMSA-N 459.012 4.413 0 1 JIAF O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@H](c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1 254085996 CDKNIMJRBVGTLI-PMOQBDJRSA-N 473.539 4.352 0 1 JIAF CCc1oc(=O)c(Cc2c(O)c(C(=O)[C@@H](C)CC)c3c(c2O)[C@H]2O[C@@H]2C(C)(C)O3)c(O)c1C 299822890 PRKXFLUVNNMIPA-BRNYNRTMSA-N 458.507 4.058 0 1 JIAF O=P(O)(O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F 299871566 YQXSREGMIKNZEU-TZQPCPOVSA-N 463.425 4.083 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299886492 XHBZMRPTYIDMJI-BKULYWANSA-N 450.922 4.290 0 1 JIAF COc1cc(-c2nc3ccnc(OC)c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996729 YHYRWEPMZOWUNW-UHFFFAOYSA-N 483.322 4.422 0 1 JIAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3cc(I)cnc3[nH]2)cs1 587019651 SGOTWLKLWAEPEC-UHFFFAOYSA-N 476.303 4.254 0 1 JIAF CN(C)CCOc1ccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2c1 587114757 YJVPAKADOSZXCC-UHFFFAOYSA-N 452.502 4.394 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1 587184765 VVBKGCUFBRDBJW-JXMROGBWSA-N 481.359 4.416 0 1 JIAF CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339673 ZEWRHPXJTZDXDA-RCZVLFRGSA-N 454.425 4.497 0 1 JIAF O=C1c2ccc(O)cc2OC2(CC3(CN(S(=O)(=O)c4ccccc4)C3)C2)[C@H]1c1ccc(F)cc1 587368922 BIXSFYWYWUSWPU-QHCPKHFHSA-N 479.529 4.114 0 1 JIAF COC(=O)C(=O)c1c(-c2cnn(-c3ccccc3)c2C)[nH]c2c1c(Br)cc1n[nH]cc12 587623210 NZCWJRKBTBVVEU-UHFFFAOYSA-N 478.306 4.324 0 1 JIAF COc1c2c(c([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c1OCO3)CCN(C)C2 587768774 WCVKXHWJXKHICV-DAOPMYJZSA-N 477.374 4.111 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)N1 587849079 ZGFWOBZRXIBKLN-RCDICMHDSA-N 499.413 4.462 0 1 JIAF CCN(CC)S(=O)(=O)c1cccc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)c1 587863509 MFRQXSIBIWVYIJ-UHFFFAOYSA-N 481.496 4.297 0 1 JIAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653829291 ATIPCJDOSKJVMW-ICAKJLMGSA-N 491.987 4.396 0 1 JIAF Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCN(Cc2ccccc2)CC3)cc1 653886893 DQMQUKUXAXPUCX-UHFFFAOYSA-N 473.617 4.174 0 1 JIAF Cc1ccccc1[C@]1(CN2CCOCC2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962633715 HMMVBPFXCDARBD-BHBYDHKZSA-N 453.630 4.318 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1c(N)oc3ccc(Br)cc3c1=O)N(C)[C@@H](C)C2 962634776 LNDAXSHTIFCLJO-WLRWDXFRSA-N 459.340 4.121 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962642142 NOZSSMZEDALSMI-PEGYQXGSSA-N 491.632 4.059 0 1 JIAF COC(=O)Cc1ccc2c(c1)[C@]1(NCCc3cc4cccc(OC)c4nc31)c1ccccc1OC2 963056870 NIQLITJGJMLDCC-GDLZYMKVSA-N 466.537 4.289 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cccn1[C@@H](Cc1ccccc1)C(=O)O 963148012 OXIZIHMDWXSYDE-SLFFLAALSA-N 497.573 4.149 0 1 JIAF CC1(C)O[C@@H]2CN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)C[C@H]2O1 1772588320 DHGBZTVUDBZYDW-RTBURBONSA-N 459.424 4.417 0 1 JIAF O=C(c1nccs1)N1CCN([C@H]2CC(=O)N(c3cccc(-c4ccccc4Cl)c3)C2)CC1 1857761812 OFKDHTKARMXLGB-IBGZPJMESA-N 466.994 4.027 0 1 JIAF FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3ccccc3)nn2)o1 1911572138 SEXWYVLRDMRBQY-UHFFFAOYSA-N 457.441 4.359 0 1 JIAF C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1ccco1 2356475274 VVOQUOYGZOPTET-JOXANBSESA-N 467.606 4.464 0 1 JIAF CC(=O)O[C@@H]1[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCC=C(C)[C@@H]3C2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 2356543888 VGUHLWRVJLTZOP-QCCYWABWSA-N 480.598 4.096 0 1 JIAF COCCCNC(=O)c1c(C(C)(C)C)noc1-c1cc(OC)c(OC)cc1Br 2483357 NACCNNZABOEWRR-UHFFFAOYSA-N 455.349 4.185 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)c2cccnc2Oc2ccccc2)C1 4209776 KGYGXJAQPGETPY-RCZVLFRGSA-N 488.588 4.172 0 1 JIAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@H]2C[C@H]2Cn2oc(=O)[nH]c2=O)c1 13558148 KRSLIGYAOXNGIZ-QFBILLFUSA-N 487.434 4.495 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OCc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 13650186 DWGUURCOTGWXEK-AIXNUKSASA-N 490.508 4.331 0 1 JIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccs1 20508067 AQNDTCSNKXPALN-FTJBHMTQSA-N 489.641 4.020 0 1 JIAF Cc1nnc(N2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)c2nn(-c3ccccc3)c(C)c12 20564727 NHULCHNLYMONED-QGZVFWFLSA-N 461.957 4.336 0 1 JIAF O=C(/C=C/c1ccc(F)cc1F)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28330782 BPKTWTBPLSPXSU-KEDPEKRHSA-N 465.740 4.172 0 1 JIAF Oc1nc2ccccc2n1CCN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 29568240 NRVRUMDYZAHATE-UHFFFAOYSA-N 467.577 4.111 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cc3ccccc3o2)n2nccc2N1 40933517 QTTAJCFKDPYBTK-VWLOTQADSA-N 457.509 4.406 0 1 JIAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)n1 45189277 YYZINIJEMQDYGR-DEOSSOPVSA-N 461.610 4.461 0 1 JIAF CC(C)CS(=O)(=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 72316962 WGBBYTMPHWWJGS-UHFFFAOYSA-N 474.586 4.385 0 1 JIAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)c1ccccc1 73259115 OXXZIYCPCJOEQT-KRWDZBQOSA-N 466.559 4.486 0 1 JIAF CSCC[C@H](Nc1nc(-c2ccc(Br)cc2)cs1)C(=O)NC[C@@H]1CCCO1 82192816 DMQHIJGODDQVLK-HOTGVXAUSA-N 470.458 4.401 0 1 JIAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@H](c4ccc(/C=C/c5ccccc5)cc4)[C@@H]3C2)cc1 95871511 NUNOLATUTKCNJB-UFZZBIQCSA-N 483.568 4.069 0 1 JIAF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95875677 YJFCQCPZICPJOQ-PVHODMMVSA-N 480.605 4.106 0 1 JIAF CCOC(=O)c1cnc(N2CC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)nc1C(F)(F)F 96172951 YEXLEVZTQAMLDL-CYBMUJFWSA-N 451.445 4.022 0 1 JIAF COc1cccc(-c2csc([C@H](Cc3ccc(NS(=O)(=O)O)cc3)NC(=O)C(C)(C)C)n2)c1 113898227 SPXYGWSITXECNH-IBGZPJMESA-N 489.619 4.480 0 1 JIAF CCS(=O)(=O)N1CCN(c2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 114980769 KFMUCGDBJLAYBX-XMMPIXPASA-N 474.070 4.120 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3CCC(N)=O)cc2)o1 169696543 GVNLZMCARKJTTK-RPBOFIJWSA-N 472.541 4.171 0 1 JIAF CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cccnc4)c3)ccnc21 169703538 LZTJFSHYNLZRMO-UHFFFAOYSA-N 451.534 4.453 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)NCc1ccccc1F 206851032 DZIZTYNUFJYMIL-FQEVSTJZSA-N 475.929 4.256 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 299880523 MKYZKAFPJXTPKF-BJLQDIEVSA-N 464.324 4.009 0 1 JIAF O=C(NCCN1CCCC1)c1cc(=NCCCCN2CCC(F)(F)CC2)[nH]c2ccc(Cl)cc12 473165326 BDFAHNBRQVAVII-UHFFFAOYSA-N 494.030 4.059 0 1 JIAF CS(=O)(=O)c1cccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 586926366 OPNNYWUPBYKXKF-UHFFFAOYSA-N 495.504 4.453 0 1 JIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(Br)cnc(Cl)c2[nH]1 586954103 VXBASKUVDVNIHD-UHFFFAOYSA-N 470.761 4.298 0 1 JIAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(S(N)(=O)=O)cc4[nH]3)c(Cl)cc12 587078476 SAJUDAHPMBKNSW-NSHDSACASA-N 461.927 4.063 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2c1 587127311 WMMKYJMVXVUMEE-UHFFFAOYSA-N 469.485 4.312 0 1 JIAF CC(C)(C)OC(=O)N(Cc1nc2cccc(I)c2[nH]1)C[C@@H]1CCCO1 587197677 SGUIAPSDUMBHOU-LBPRGKRZSA-N 457.312 4.084 0 1 JIAF O=C(O)[C@@H]1C[C@]2(CN1C(=O)OCc1ccccc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587333350 CTUMXSPAGHPAMI-JEYPMZLKSA-N 491.471 4.125 0 1 JIAF C=CN1CC[C@@H]([C@]2(c3cccc(Br)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587417403 KCFGGIQDPYJQOF-PNCHPQGNSA-N 454.320 4.093 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1ccc(Br)cc1)CC2=O 587457622 LMQFRSBOXNYAJC-QHCPKHFHSA-N 475.335 4.490 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587580852 JLVVIUJHJJQYSV-RDGATRHJSA-N 472.453 4.115 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587802241 QOIAUOFQUMFYDF-FATZIPQQSA-N 478.358 4.287 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(CO)ccc12 587828351 SGZFOBGYOXQJLM-YEBMWUKDSA-N 452.323 4.451 0 1 JIAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(O)ccc5[nH]4)c3)CC2)CC1 618010328 SKDFZRUGWNQTPN-UHFFFAOYSA-N 461.654 4.125 0 1 JIAF COc1ccc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C(=O)C(F)(F)F)c(=O)oc2c1 1772648524 BAOJBNIMFBNFBX-UHFFFAOYSA-N 453.369 4.316 0 1 JIAF Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1 1857646058 RJVDYMBRQXYBIF-UHFFFAOYSA-N 474.427 4.135 0 1 JIAF C[C@@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O)[C@]4(C)C(=O)O 2356646790 PLBUBUFCNAFBIN-JPWLCRCFSA-N 462.627 4.323 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@H]3C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356696940 ZZRNFVYWABANJH-RZOBAMLSSA-N 470.562 4.012 0 1 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61907639 IZYJWDPKMWIBOX-VWLOTQADSA-N 482.989 4.046 0 3 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OC)cc2OC)c1 772872 VOAHVAMXAWSNRB-VPUSJEBWSA-N 490.556 4.172 0 1 JIAF C[C@@]12C(=O)N(c3ccc(C(=O)NC4CCCCC4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2098664 JLUYMCKNRPDSGV-HHHXNRCGSA-N 456.546 4.471 0 1 JIAF biogenic O=C1c2ccccc2C(=O)N1Cc1cccc(-c2ccc3c(=O)cc(N4CCOCC4)oc3c2)c1 28529738 RORHAKIHLKTIHF-UHFFFAOYSA-N 466.493 4.093 0 1 JIAF CCCOc1nc2c(C)cccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29552575 HQCQGVLMNNBKLV-UHFFFAOYSA-N 452.518 4.230 0 1 JIAF COc1ccccc1C(=O)N[C@H]1N=C(c2ccc(C(F)(F)F)cc2)c2ccccc2NC1=O 40556775 LZMHWKPGWLGAHG-OAQYLSRUSA-N 453.420 4.260 0 1 JIAF O=C(N[C@H]1CCN(CCc2ccc(O[C@H]3CCNC3)c(Cl)c2)C1)c1ccc(Cl)c(Cl)c1 45201603 CTZCHXJEGOZPSW-ROUUACIJSA-N 482.839 4.434 0 1 JIAF Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC(O)CC1 45252925 AMNMOWAGJOKXAY-UHFFFAOYSA-N 469.973 4.220 0 1 JIAF O=S(=O)(c1ccc2cccnc2c1)N1CCC(CN2CCN(c3ccc(Cl)cc3)CC2)CC1 73278780 FYTWFHLNUHFRFF-UHFFFAOYSA-N 485.053 4.111 0 1 JIAF CC[C@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82208108 GMZMWOMGXRMLHW-NRFANRHFSA-N 460.578 4.325 0 1 JIAF O=C(C[C@@H]1C/C=C/CCC(=O)N[C@@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 95576096 KADPCUBFZUHNFS-DIQFXESUSA-N 454.954 4.103 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95691170 QXMKZAKCOIHKOR-DGUDUIIESA-N 497.611 4.294 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(C3=CCCC3)cc2C1=O 95869118 JJOVWKSYGTVCJK-IMWIBFENSA-N 478.593 4.033 0 1 JIAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccnc1 100071368 DLCUNIPVNVPKEI-KDURUIRLSA-N 497.492 4.438 0 1 JIAF O=C(c1csc(-c2cccnc2)n1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1 115095264 JBRXCDYHCIGHOB-DEOSSOPVSA-N 473.945 4.066 0 1 JIAF N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)OCc2ccccc2)cc1 142063440 DRGKTEHJMLKVPQ-UHFFFAOYSA-N 495.499 4.199 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccnc(C(F)(F)F)c1F 146090088 XOOODVYDQMFPSG-XJKSGUPXSA-N 482.478 4.077 0 1 JIAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(-c2c[nH]cn2)cc1 148519047 USPGHSBOVPOUBA-HXUWFJFHSA-N 496.539 4.290 0 1 JIAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(OC(F)(F)F)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 220281939 SKTNIECRSURWAZ-IBGZPJMESA-N 458.440 4.182 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3cccc(F)c3Cl)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221385295 KGFKAUKMFODMLF-IOASZLSFSA-N 467.929 4.105 0 1 JIAF CC(C)CN(Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@@H]54)[C@H]3C2=O)cc1)c1ccccc1 299806860 ZGEMMPSEWKJKSQ-KTKTTYTDSA-N 469.585 4.047 0 1 JIAF Cc1cn(Cc2ccc(C(=O)Nc3sc(=Nc4ccc5ccccc5c4)[nH]c3C(N)=O)cc2)cn1 473179086 LCWYRNCEBNJVLN-UHFFFAOYSA-N 482.569 4.366 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C[C@H]5CCc6occc6C5=O)[nH]c4c3)cc2)CC1 586909197 WITXFRKLXHUEOE-HXUWFJFHSA-N 497.599 4.143 0 1 JIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1 586944215 NZHKJKYVPDYHCY-UHFFFAOYSA-N 463.487 4.134 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1 586953573 VCJIRSOJYBUFBN-SFHVURJKSA-N 487.626 4.108 0 1 JIAF COC(=O)c1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1OC 586963945 RUBCFKGYHJDBRS-UHFFFAOYSA-N 485.953 4.143 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3cc(Br)cc(F)c3[nH]2)cc1OC 586975627 OKXBSNJUJWIMRX-AWEZNQCLSA-N 459.113 4.292 0 1 JIAF Nc1nccc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587009973 DLTVQCCNSAGJLK-NHHYDVMOSA-N 476.962 4.170 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cncc(Br)c2[nH]1)c1cc(F)ccc1F 587141223 ZXAJEVAZWRVJDX-UHFFFAOYSA-N 465.279 4.466 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587231451 OGOUKZSGSCQSNI-UXHICEINSA-N 451.523 4.178 0 1 JIAF CC(C)(C)OC(=O)N1CC(O[C@@H]2CC[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)C1 587336825 ADCCSTUOUXOZQD-XLGIIRLISA-N 469.509 4.427 0 1 JIAF CCOC(=O)C1CCN([C@H](C)[C@@]2(c3cccs3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587450776 KRGLTIQYPULJKN-MJECEPGDSA-N 455.576 4.063 0 1 JIAF O=C1CC2(Oc3c1ccc1c3CCCC1)[C@H]1CC(C(=O)O)C[C@H]2CN(C(=O)c2ccccc2)C1 587518844 RBQVKPNLKKLTOY-VUJSWMSDSA-N 459.542 4.152 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587580857 JLVVIUJHJJQYSV-WIOPSUGQSA-N 472.453 4.115 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)Oc3ccc(Br)cc32)N1 587679217 DUUYQABSVSGTJB-YYSFKGJASA-N 455.121 4.438 0 1 JIAF CCOC(=O)N1CCN(c2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)o2)CC1 587763956 AZFHVKYMGIZYGK-ZUOKHONESA-N 466.351 4.083 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)s2)N[C@H](C)Cc2ccc(F)c(Br)c21 587844846 CBINXDWANKWXJO-DYBLOJMWSA-N 460.752 4.213 0 1 JIAF COc1ccc(Br)c([C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962660287 GIYPRIJWEQZCFP-XZOQPEGZSA-N 455.352 4.368 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cn3cc(Cl)ccc3n1)N(C(=O)c1ccccc1N)CC2 963137537 FKNGTAAIPIAFIV-XMMPIXPASA-N 462.937 4.375 0 1 JIAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(F)c(Br)c3)nn21 1772605803 GMVXDNCTYYLQTI-QGZVFWFLSA-N 484.329 4.080 0 1 JIAF Nc1ncc([C@@H]2CCC[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772647463 LWSRMGOCEWXJAT-YBOAYWMSSA-N 484.959 4.000 0 1 JIAF COC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](NCc2ccc(C)cc2)c2nnnn2C(C)(C)C)n1 1857535619 ZBOLRXAEDBWZGT-XMMPIXPASA-N 483.576 4.432 0 1 JIAF CCN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)CCC1=O 1857592235 CAIOKAFJOHKEQM-XMMPIXPASA-N 496.611 4.081 0 1 JIAF COc1ccc2sc(NC(=O)CCn3cc(C(=O)C(=O)N4CCCCC4)c4ccccc43)nc2c1 1857633181 BJDANBTZLYFWMF-UHFFFAOYSA-N 490.585 4.484 0 1 JIAF C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356394550 CKPHIHBBFUKEIW-WWERZYQISA-N 492.660 4.326 0 1 JIAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@@H](N)[C@H]2O)CC=C1C 2356585992 IIEQWBLYNQNMHG-HIHIWCARSA-N 473.654 4.398 0 1 JIAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356840622 MSVJAXOUDXFTCY-GUOXJTJPSA-N 498.689 4.388 0 1 JIAF C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1 61949392 RHHHZWJEJBNOJY-IQMDFIRISA-N 462.933 4.410 0 3 JIAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 771990 MKDSAQXXZSQDLV-UPVQGACJSA-N 455.986 4.004 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccccc1F 791331 FAFWBPXFTCCNBD-XUZZJYLKSA-N 499.652 4.482 0 1 JIAF C[C@@H](C(=O)NCCc1ccc(Cl)cc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2108519 LZECHPMLZQBWAY-HWRSSNJWSA-N 499.398 4.258 0 1 JIAF biogenic CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080766 XFWASMIDWVAAAW-AFDWAYAPSA-N 461.965 4.160 0 1 JIAF CC1CCN(C(=O)C[C@@H]2c3nc(-c4cccnc4)sc3C[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1 4260545 YYIGUPBITSRDTE-XXRFDWDESA-N 483.678 4.269 0 1 JIAF biogenic CCc1c(C(=O)NCCCN2CCCC2=O)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 13602545 RQDWSSYJYWZQSL-UHFFFAOYSA-N 491.539 4.319 0 1 JIAF NC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 13733255 NEJDMJAJYOXVJF-ZXKDJJQISA-N 484.021 4.343 0 1 JIAF CCCCc1nnc(C(=O)NCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13825683 ZDOCYUBDNQRZDK-UHFFFAOYSA-N 492.587 4.446 0 1 JIAF O[C@@H]1CCN(Cc2ccccc2I)C[C@H]1N1CCC(c2ccccc2)CC1 22937391 XINFNSXRSZWCFG-DHIUTWEWSA-N 476.402 4.106 0 1 JIAF CCCn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 28013818 BAAJOVWJVHHJDR-FQYQUSJJSA-N 456.586 4.456 0 1 JIAF CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc(-c4conn4)cc3)c3ccccc23)n1 40394903 HRMHRBVKPAZZSJ-UHFFFAOYSA-N 473.493 4.209 0 1 JIAF CCNC(=O)N1CCN(CCN(C/C=C/c2ccccc2OC)C(=O)C[C@H](C)CC(C)(C)C)CC1 45301864 ZMPVLIFMSZWZNX-XDQZKXAQSA-N 486.701 4.347 0 1 JIAF O=S1(=O)NCc2ccc(Nc3nccc(Nc4ccc5c(cnn5Cc5ccccc5)c4)n3)cc21 45322634 JUXYMEOCQOJQQJ-UHFFFAOYSA-N 483.557 4.154 0 1 JIAF O=C1CC[C@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 49567233 KOXWKZKLXNZQAO-MBOHLOIDSA-N 459.586 4.183 0 1 JIAF in-vitro CC[C@@H](c1nc2ccn(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 72119796 NDKLWLWCAWTABU-DEOSSOPVSA-N 471.605 4.034 0 1 JIAF O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1 72317574 YKIWXNATSYCOKT-UHFFFAOYSA-N 499.955 4.122 0 1 JIAF COc1cc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82181455 XPSJMMREPMQMLC-FQEVSTJZSA-N 476.556 4.443 0 1 JIAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccccc2)cn1 95582069 OKWLCOTUFWLJEK-UHFFFAOYSA-N 473.583 4.069 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc2ncc(C3=CCCC3)cc2C1=O 95735435 UPQGSBDKNNCSHF-HHJKRLRDSA-N 467.585 4.140 0 1 JIAF CC(C)c1nc(-c2cc(Br)c(OCCCN(C)C)c(Br)c2)c[nH]c1=O 96921936 FWYBFLRVURSQCH-UHFFFAOYSA-N 473.209 4.416 0 1 JIAF CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(C(F)(F)F)c1 101136006 ALECVXATYUKGSG-QGZVFWFLSA-N 493.457 4.401 0 1 JIAF COc1ccc(CCNC(=O)c2cccc([C@@H]3SCC(=O)N3c3ccccc3OC)c2)cc1 169343557 WRTSXBYNFDTMSK-SANMLTNESA-N 462.571 4.455 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3CCC(N)=O)cc2)o1 169696544 GVNLZMCARKJTTK-DQEYMECFSA-N 472.541 4.171 0 1 JIAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707198 LQOGSXFZGBHCKJ-SFHVURJKSA-N 472.467 4.083 0 1 JIAF O=c1cc(O)n(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n1[C@H]1C[C@@H]2CC[C@@H]1C2 169729781 OPUWGXMJMRBCLN-KFNAQCHYSA-N 462.390 4.357 0 1 JIAF COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3ncco3)ccc12 225050356 IMEOLNJIMOTLBT-UHFFFAOYSA-N 450.398 4.113 0 1 JIAF Oc1ccc([C@H]2Oc3cc(O)cc([C@@H](O)[C@H](O)c4ccc(O)cc4)c3[C@@H]2c2cc(O)cc(O)c2)cc1 238779738 SQXOCQGZZNNSSQ-DQFDVREHSA-N 488.492 4.247 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1(O)CCCCC1 261112852 IHPMTTUHDSGUHU-AQYVVDRMSA-N 456.627 4.355 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1 299877232 GXUAJHLNNYZLRV-ZOSUSCCZSA-N 494.975 4.169 0 1 JIAF CCCOc1cc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 473161042 ZOJDYOZPKASTGU-CYBMUJFWSA-N 476.492 4.425 0 1 JIAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(Cl)c(C)c3[nH]2)cc1 586933737 VBBDPENKOPEEMX-UHFFFAOYSA-N 482.949 4.269 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(N(C)C)cc3)c(=O)c3ccccc23)c(O)c1 587666059 YZQBMLGHEZPIQV-UHFFFAOYSA-N 456.546 4.370 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587730148 ISJYFPNSFPBVEI-QKVFXAPYSA-N 452.295 4.027 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 587739064 STPKLHZFXVCLBZ-IWEMQMMOSA-N 458.100 4.220 0 1 JIAF CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cnc(Cc3ccc(F)cc3)nc2)c1OCC 587946815 YDTPDNLRLUWMOX-UHFFFAOYSA-N 499.539 4.004 0 1 JIAF COc1cccc([C@]2(c3ccccc3C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)n1 963142053 KLZGFVDRVVPVAI-IQGLISFBSA-N 481.574 4.393 0 1 JIAF CCN1CCN(Cc2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(OC)cc23)CC1 1772644254 FSMAITWACRAVIM-UHFFFAOYSA-N 455.624 4.148 0 1 JIAF CC(C)(C)OC(=O)N1CC=C(c2nc(COc3ccc(-n4cnnn4)cc3Cl)cs2)CC1 1911583582 QRFKEGWBKHPMCR-UHFFFAOYSA-N 474.974 4.375 0 1 JIAF CC(=O)[C@](O)(C(C)C)[C@@H]1OC(=O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C(CC[C@]3(C)[C@H]12)[C@]1(C)CCC(=O)C[C@@H]1CC4 2356470038 LGLOKOSBXYOJBP-CGYNZEMHSA-N 482.617 4.094 0 1 JIAF CO[C@H]1CC(C)(C)Oc2ccc3c4c([nH]c3c21)C(C)(C)C=CN1C(=O)C2=CCCN2C(=O)[C@@H]1C4 2356717358 PPVBHFZUHWABJT-ICSRJNTNSA-N 461.562 4.091 0 1 JIAF CC(C)(O)[C@@H](O)CC[C@@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356724856 BJFBYBQLDPYWNJ-BDRTUQDHSA-N 492.741 4.420 0 1 JIAF COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 790481 HQFASLWKKCJNTM-FYYLOGMGSA-N 497.661 4.309 0 1 JIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2ccc(C(=O)O)nc12 1537676 BSIBQJVOGKCIEL-UHFFFAOYSA-N 480.532 4.377 0 1 JIAF COc1ccc(OC)c([C@@H](C)NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(C)cc4)c32)c1 8589094 NJNQXIAOQSARIO-GOSISDBHSA-N 474.561 4.007 0 1 JIAF Cc1ccc2cc(NC(=O)c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)ccc2n1 27438829 SIZJMSARLOXYBE-UHFFFAOYSA-N 456.936 4.347 0 1 JIAF N[C@@H](CC(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1ccc(Cl)cc1 28396589 YTRCBADLIIXIPE-DEOSSOPVSA-N 483.081 4.473 0 1 JIAF C[C@H](C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1 28824897 HFJZRWCWCVNTKK-HOYKHHGWSA-N 455.558 4.175 0 1 JIAF COC(=O)[C@H]1C(=O)[C@@H]2C(=NC(C)=C(C(=O)OCc3ccc(OC)cc3)[C@@H]2c2ccc(C)o2)C[C@@H]1C 59574502 RPWPMWOVCIVNCE-ZJETXPCCSA-N 479.529 4.167 0 1 JIAF CN(C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1)c1ccccc1-c1ccccc1 72175603 TXYLVPGJBHGBKP-AFESJLNVSA-N 480.568 4.414 0 1 JIAF O=C(NCCCC[C@@H](CO)NC(=O)c1csc(Nc2ccccc2)n1)OCc1ccccc1 82085038 KFOUOGRMASYMDC-FQEVSTJZSA-N 468.579 4.074 0 1 JIAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)CCC1CCCC1)C3 82196096 QQNPAWVFPIHVTL-UHFFFAOYSA-N 452.521 4.341 0 1 JIAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CC5CCOCC5)C[C@@H]34)cc2)c1 95873320 LJBOXLNBDHZCTK-IARZGTGTSA-N 450.623 4.013 0 1 JIAF COCCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C)c2ccsc2)cc1 96940073 FMIIJAPXLVPSCC-KRWDZBQOSA-N 463.563 4.262 0 1 JIAF Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(Cl)c3)N2)cc1 103252163 QUHYZTPYTSFVJN-DZCCDHAISA-N 483.037 4.444 0 1 JIAF C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC1 137803649 NSVRZISPMRJNOX-DJJANGAISA-N 491.650 4.055 0 1 JIAF CCOC(=O)/C=C1\[C@@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@H]1C=C[C@H]2CC1 194829735 QBHFRMUIKMAWPD-DOYRIBKYSA-N 481.556 4.151 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)CCOc1ccc(F)cc1 206894668 RLKKGFYKCGCELN-JOCHJYFZSA-N 490.940 4.342 0 1 JIAF C[C@@H]1CCC[C@H]1N(C[C@](C)(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O 223903930 KYLZZESBCKZMBL-ZFUCPZCZSA-N 450.551 4.274 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 586931131 WMOQUZQDPUCKGX-UHFFFAOYSA-N 452.584 4.127 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Br)cc(C)c2[nH]1 586945633 KEIUDMPBXMHFQK-HNNXBMFYSA-N 464.385 4.067 0 1 JIAF COC(=O)c1cc2[nH]c(-c3cccnc3SCC(=O)O)nc2c(F)c1Nc1ccccc1 586966929 LTFJLBFCTMGESI-UHFFFAOYSA-N 452.467 4.471 0 1 JIAF FC(F)(F)Oc1cc(Br)cc2nc(-c3nccnc3I)[nH]c12 587186838 WNDGXWYKTRBNNP-UHFFFAOYSA-N 485.001 4.286 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587370829 XZCDNARGLDVIME-GMAHTHKFSA-N 475.925 4.497 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(OC)c1 587484263 SFMKTOCXUQQRGK-KAYWLYCHSA-N 492.480 4.191 0 1 JIAF O=C(COc1ccc(Br)cc1Br)n1ncc2ccc(Cl)cc2c1=O 587650982 KAXUIFOJPBIXHR-UHFFFAOYSA-N 472.520 4.294 0 1 JIAF CC[C@@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)n1cc(Br)cn1 587656940 MSWSWUQDZIWWJP-SFHVURJKSA-N 455.287 4.453 0 1 JIAF COC(=O)[C@@]1(c2cccc(Br)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587682111 UGPVDDUKRVPAOR-MGNBDDOMSA-N 457.137 4.302 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H]3C2)N1 587762569 SXTNTWXACLCIRR-KALXEHGXSA-N 483.378 4.048 0 1 JIAF CCOc1cc(C(=O)OC(C)(C)C)c(OC(C)(C)C)n1-c1c[nH]cc(Br)c1=O 587940636 JRCYQFQIOXADGT-UHFFFAOYSA-N 455.349 4.459 0 1 JIAF O=C(OCc1ccccc1)N1CC[C@]2(CC[C@@]23c2ccccc2C[C@@]2(C4CCC4)C(=O)NC(=O)N23)C1 962667122 MRNXKOBYZIOEMB-MPFGFTFXSA-N 485.584 4.351 0 1 JIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1cnc(C3CC3)nc1)N2C(=O)OC(C)(C)C 962706577 JPVDKIZDEVZDSI-NBGIEHNGSA-N 453.514 4.234 0 1 JIAF COC(=O)c1ccc2[nH]cc([C@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c2c1 962925938 RMEQAGXNXPMMPM-ZEQRLZLVSA-N 458.470 4.141 0 1 JIAF Cn1c([C@@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)nc2cc(C(F)(F)F)ccc21 962963027 IFQFWNAQLSKHQB-YJYMSZOUSA-N 459.802 4.386 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2C12CCN(C(=O)c1ccccc1Cl)CC2 963155239 YKOKLGAFBRSYGR-KRWDZBQOSA-N 491.997 4.174 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3[C@H](CCCN3c3nc4cc(Cl)ccc4o3)C2)c1 1772598428 GSWHSCSDJCTXBW-IIBYNOLFSA-N 462.941 4.111 0 1 JIAF COc1ccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4ccccc4C3)n(C)n2)cc1 1857550412 PWTWQUIGNHTUSG-UHFFFAOYSA-N 456.502 4.407 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cc(OC)cc(OC)c4)nn3)cc2)c1C(F)(F)F 1857631563 PSRNIDULNLQHOB-UHFFFAOYSA-N 487.438 4.333 0 1 JIAF CC(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(COC(C)=O)[C@H]3CC[C@H]2[C@@H](C)NC(C)=O)C1 2356546299 HBCZZWVCKJYYNF-IMHUNRGASA-N 458.643 4.138 0 1 JIAF CC(=CCC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@]4(C)CC[C@H](O)[C@](C)(CO)[C@@H]4CC[C@]32C)[C@@H]1O)CO 2356653465 KJCYVGIGVGFORH-QQGJKZGFSA-N 492.741 4.447 0 1 JIAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3c(C=Cc3ccc(Cl)cc3)ccc2=O)CC1 2356810224 AXIORFDUOBOFMW-IRLDBZIGSA-N 451.998 4.102 0 1 JIAF CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccccc1 95600786 VWVWLEHPUYBBOV-QFIPXVFZSA-N 479.646 4.480 0 3 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 767090 ICUPWYLWDKROSQ-WEWMWRJBSA-N 453.542 4.182 0 1 JIAF CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 771117 FULDFKUASFKLON-REWPJTCUSA-N 499.652 4.386 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4204473 KKOGUKCKNVWNRO-VXQMPNGUSA-N 474.557 4.426 0 1 JIAF COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(c3ccc(F)cc3)CCCO2)C(=O)O)cc1 13442283 DPTXHVXUQXOZLC-HOFKKMOUSA-N 463.505 4.319 0 1 JIAF COc1ccccc1N1CCN(CCCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 13475452 NANUCLLOMVGATP-UHFFFAOYSA-N 471.605 4.188 0 1 JIAF NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1 13817671 BLIMBMNFPVTNFS-IBGZPJMESA-N 492.403 4.267 0 1 JIAF N=C(N)c1ccc2nc(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4ccc(Cl)cc4)c3O)[nH]c2c1 14957038 DKGHIUFVWYTNAF-INIZCTEOSA-N 478.892 4.183 0 1 JIAF CN1CCN([C@@H](CN2CCN(CCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1 28646093 RZPRCUSCBHXFID-LJAQVGFWSA-N 460.641 4.128 0 1 JIAF COc1ccc(NC(=O)c2ccnc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n2)cc1 28862120 UTJDXLLSLZBZRR-UHFFFAOYSA-N 452.470 4.225 0 1 JIAF C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1 34986352 GGJZKBOTGABDOQ-FQEVSTJZSA-N 484.629 4.208 0 1 JIAF O=C(CCN1CCCCC1)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1 40938098 FFIRYORFNXDFMX-UHFFFAOYSA-N 462.575 4.241 0 1 JIAF C[C@H]1C(=O)C[C@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccc(Cl)cc1 58537923 QVWAWEAFJPZVFK-JCNMPKRYSA-N 474.432 4.461 0 1 JIAF Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1 72126977 HOFPPTWCRGPGPM-UHFFFAOYSA-N 452.400 4.341 0 1 JIAF O=C1C(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@H]2CN1C(=O)C1CCCCC1 73169280 SVYYXGYWYRNXQL-XMMPIXPASA-N 455.558 4.065 0 1 JIAF COc1cccc([C@H]2O[C@H](CC(=O)NCCC(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC 84711389 XOWWJXOWALKYDP-ZJSXRUAMSA-N 484.936 4.290 0 1 JIAF Cc1nn(S(=O)(=O)c2ccc(Cl)c(NC3CCN(C)CC3)c2)c2ccc(Cl)cc12 95571767 ZDHLJAKBHJPDPH-UHFFFAOYSA-N 453.395 4.395 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95687076 UTCLIJXWEXDFAS-RNHFSVANSA-N 473.658 4.421 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95878143 AMXNZTGTFWALKK-ROSOWXQZSA-N 482.577 4.064 0 1 JIAF CC(C)NC(=O)c1nn(-c2ccc(OCCF)cc2)c(=O)c2c(NC(=O)OC(C)(C)C)scc12 96929714 WBLJWLPCKPWIHZ-UHFFFAOYSA-N 490.557 4.281 0 1 JIAF COc1ccc([C@H]2NC(=O)NC(c3ccc(S(C)(=O)=O)cc3)=C2c2ccccc2)c(OC)c1 103262506 WXVPJUKLYDYINL-XMMPIXPASA-N 464.543 4.030 0 1 JIAF c1ccc2c(c1)CC[C@@H]2n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21 117688627 GGRSBRWNHVOEPC-QHCPKHFHSA-N 462.561 4.063 0 1 JIAF O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCCCC1 138142404 NFNIHGWEBWHFOS-UHFFFAOYSA-N 488.640 4.489 0 1 JIAF O=C(Nc1c(Cl)cccc1Cl)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724946 SEFHXCYNHKPONW-PBHICJAKSA-N 459.333 4.439 0 1 JIAF CCN[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(F)c(F)c1 202731662 BLCMOWYYKUQCGE-JYFHCDHNSA-N 476.633 4.477 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299876591 FYCBGWZUMIUHGS-WHPGKUDWSA-N 498.664 4.085 0 1 JIAF O=C(COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1)NCc1ccc(Cl)cc1 473112954 DVMXCDWAXJJRJA-UHFFFAOYSA-N 479.385 4.167 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cc(F)cc(F)c5O)[nH]c4c3)cc2)CC1 587133867 FLHZTTIHKXUFDQ-UHFFFAOYSA-N 477.515 4.213 0 1 JIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc(Br)ncc4[nH]3)o2)c1 587158001 SQAFKMQVCYAKTC-UHFFFAOYSA-N 467.096 4.457 0 1 JIAF CC1=C(c2ccc3nc(-c4cc(Cl)cc(I)c4)[nH]c3c2)NNC(=O)C1 587183941 LROIBCZDXWRGBZ-UHFFFAOYSA-N 464.694 4.243 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)[C@@H]1c1ccc(F)cc1 587357146 SKDRDNHOOZCMOQ-IKZRSRCTSA-N 452.478 4.045 0 1 JIAF Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@]4(Oc5cc(O)ccc5C(=O)[C@@H]4c4ccc(F)cc4)[C@H]3C2)cc1 587369962 SFEFAWCBSONFPL-KNTWXQKXSA-N 493.556 4.278 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OC)(c1cccc(I)c1)CC2=O 587471144 JCEWLJIXJTXYMK-NRFANRHFSA-N 480.298 4.373 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1C(=O)c1cccc(N3CCNCC3)c12 587515918 XLNIINZZKPQZNJ-PMERELPUSA-N 464.565 4.428 0 1 JIAF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(C)cc3)[nH]c3c(C(=O)O)cccc23)n1 587639250 QGMXQWKJTNQASH-UHFFFAOYSA-N 461.474 4.381 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)Oc3cc(Br)ccc32)N1 587678764 CXYSVBRYAAHAPJ-YYSFKGJASA-N 455.121 4.438 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)ccc2OCC(=O)O)N1 587682084 TVVSGWKQBMGTBA-NIVTXAMTSA-N 473.136 4.438 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2c1=O 587777745 JGOLUUVOSZPLRC-SPSFWMDKSA-N 473.342 4.404 0 1 JIAF O=C(Nc1ccc(N2CCC[C@@H](C(=O)O)C2)cc1)c1cc(Br)c(Br)[nH]1 653836230 OIJHVOVKJXSWAD-SNVBAGLBSA-N 471.149 4.093 0 1 JIAF COc1cc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc(OC)c1O[C@H](C)C(=O)O 962623180 CLXGNSOTFRIEJP-VQEMNGCCSA-N 488.584 4.392 0 1 JIAF O=C(O)COc1ccc2ccccc2c1[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962644416 RASXFPMAUDWPKA-RPLLCQBOSA-N 456.498 4.039 0 1 JIAF CC(C)c1nn(C)c2c1[C@]1(CC(=O)[C@H](n3cncn3)[C@H](c3ccc(Cl)cc3Cl)C1)NCC2 962914354 FRFGUORRQZEEOC-FNVCAUGXSA-N 473.408 4.171 0 1 JIAF CCOC(=O)Nc1ccsc1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963146190 NLIMQEQRYFUQLL-CHWSQXEVSA-N 453.542 4.109 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2c(Br)cccc2N2CCCC2)N1 963218105 CALRQLOEWWATDP-DENIHFKCSA-N 452.352 4.286 0 1 JIAF Cc1cc2c(cc1O)[C@](CC1C(=O)CC(C)CC1=O)(c1ccc(Cl)cc1Cl)N[C@H](C(=O)O)C2 963511493 TYVZDMXCYMWVIE-ZPMLCKOHSA-N 490.383 4.424 0 1 JIAF CC(C)NC(=O)c1c(O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O 1772593749 BPPURWLTFULGLD-UHFFFAOYSA-N 470.957 4.320 0 1 JIAF C=CC(=O)N1CC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(Cl)c4)nn32)C1 1772609113 MJLAXJYQTXNTEN-IBGZPJMESA-N 477.952 4.096 0 1 JIAF O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1c(F)cccc1F 1772639331 JCSJNNBJTFWLCL-UHFFFAOYSA-N 484.478 4.440 0 1 JIAF COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2cccc(Cl)c2)c1 1857546454 VPZWSJYUSJFFRM-UHFFFAOYSA-N 456.955 4.298 0 1 JIAF C[C@@H](OC1CCC2(CC1)CC(F)(F)CO2)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1 1857551219 IZJFKBJSGCVADR-LUSRGHSKSA-N 492.491 4.374 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)C2=CC(C)(C)Oc4ccc(C(F)(F)F)cc42)C3=O)cn1 1857765002 OXAMLWSJBGIHNL-INIZCTEOSA-N 498.505 4.460 0 1 JIAF COc1c(C)c(OC[C@@H]2[C@](C)(O)CC[C@@H]3C(C)(C)CCC[C@]32C)c2c(c1C(=O)O)[C@H](O)OC2=O 2356325126 VXXREXCZEJDFCH-JBMOFCKLSA-N 476.566 4.236 0 1 JIAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CC2)cc1 61930205 ZFELHGZTKJURHI-DEOSSOPVSA-N 489.037 4.165 0 3 JIAF Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccccc3)CC(=O)N12 61949406 PYKYSYKNCZQVNP-CHRXXPTBSA-N 452.554 4.472 0 3 JIAF C[C@@H]1CNC(c2cccc(OCc3ccc(COc4cccc(C5=N[C@H](C)CN5)c4)cc3)c2)=N1 1864745 JNNOMGMJCGJDSQ-WOJBJXKFSA-N 454.574 4.321 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(NCCC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 2128282 JNUDHPKFCRBFPA-HXUWFJFHSA-N 454.567 4.321 0 1 JIAF biogenic CCCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2133529 ANUGQSADVCDYNU-PIIWDFAUSA-N 475.589 4.405 0 1 JIAF biogenic COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487117 HSOGKTWTMJIALH-QFIPXVFZSA-N 453.583 4.239 0 1 JIAF COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c3nc(-c4ccco4)nn23)cc1 13672037 AISZDPKOHKVRLJ-UHFFFAOYSA-N 458.482 4.353 0 1 JIAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)cc2)cc1 13740956 BIXNVCGHAZAOLY-RUZDIDTESA-N 450.874 4.476 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3)c3ccccc23)CC1 35242529 AIXNEOOSDYSRAM-UHFFFAOYSA-N 493.629 4.470 0 1 JIAF CCOC(=O)/C=C1\[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40487363 QBHFRMUIKMAWPD-MBZUHBODSA-N 481.556 4.151 0 1 JIAF N[C@H](CC(=O)O)C(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1 68197125 RAYUKQQMIWAHLD-GOSISDBHSA-N 476.533 4.318 0 1 JIAF CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)nc2)cc1)C(=O)O 72126085 NTXNEALMQLIQKE-NRFANRHFSA-N 450.470 4.371 0 1 JIAF CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cn2)cc1)C(=O)O 72126942 PTZXFUBWBFFRCW-NRFANRHFSA-N 450.470 4.371 0 1 JIAF NC(=O)[C@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Cc2ccccc2)CC1 73163617 ZMQDZIBGZXJYFK-TZKIBNSLSA-N 472.633 4.119 0 1 JIAF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82086024 KGYRUWISGXAREJ-JOCHJYFZSA-N 497.617 4.059 0 1 JIAF O=C(c1cc(F)cc(F)c1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196340 DXXMWKWANGHUJL-UHFFFAOYSA-N 466.410 4.031 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82198017 HHKOCUXSPQHZQB-UCGXPXSYSA-N 482.621 4.402 0 1 JIAF CC(=O)NCCn1c(-c2ccc(-c3ccc(Cl)cc3)o2)nc2c(NCC3CC3)ncnc21 82221825 OZJVNTVFFSKZAX-UHFFFAOYSA-N 450.930 4.365 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(C)cc2)cc1 84709802 VLWCEAVFPAMCOW-RUZDIDTESA-N 466.545 4.343 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688251 GXVYAWRPGJOMAV-CEYNDMKZSA-N 485.600 4.180 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccccc1F 95700022 WIOZUZDNYVUERU-DGUDUIIESA-N 495.570 4.379 0 1 JIAF O=C(NCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CC2CC2)[C@H]1c1cccc2c1OCO2 96142727 HCXABMRXRXCQRA-IBGZPJMESA-N 475.328 4.144 0 1 JIAF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)cc(Cl)c1O 103931326 OACPPUQGFVWCOF-HXUWFJFHSA-N 460.958 4.357 0 1 JIAF C[C@@H](CCC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 169621729 SDIPBUBOKSYEJS-LNMZOHAKSA-N 450.660 4.475 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3nccs3)cc2)[C@H]1c1ccccc1OCCO 169695005 MQRJXZJKZGQVCQ-SFTDATJTSA-N 478.570 4.070 0 1 JIAF COc1ccc(/C=C\C(=O)N2CCc3cc4nccc(N5CCN6CCC[C@@H]6C5)c4cc32)cc1 206877252 APTKQQCKEADZNM-NOUOYNBVSA-N 454.574 4.130 0 1 JIAF Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(OCC(C)(F)F)CC1 261094206 FBKATBOQTCAUMK-UHFFFAOYSA-N 488.535 4.226 0 1 JIAF CCn1cc(Br)c(Cc2nc3c(Br)cnc(Br)c3[nH]2)n1 587000877 MOZBYNVYSYGYTI-UHFFFAOYSA-N 463.959 4.053 0 1 JIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(Br)cc(Cl)c3[nH]2)cc1 587226369 ZASPOSNMZFMANH-UHFFFAOYSA-N 451.708 4.477 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)N1C(=O)OC(C)(C)C 587598662 XTUJYVLGZOFZGY-GZEILXFCSA-N 495.528 4.054 0 1 JIAF Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611775 JPEDLGYHZGGIJC-CLOONOSVSA-N 476.510 4.413 0 1 JIAF Cc1ccc(CN2CCN(CC(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)CC2)cc1 587656760 NCJDXZPAMDYBEC-UHFFFAOYSA-N 488.538 4.108 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(I)ccnc2F)N1 587736883 CIZAKWKXBDSBKA-JKYUHCHBSA-N 465.079 4.351 0 1 JIAF O=C(O)c1cccc2c1CCN[C@]2(c1ccccc1Cl)c1ccccc1CN1CCOCC1 963132602 RAVPMYPLEORZQF-HHHXNRCGSA-N 462.977 4.308 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc3c(c2)CCC32OCCO2)N1 963180354 PWMGCRHEAPQULT-VQIMIIECSA-N 453.844 4.193 0 1 JIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963180656 QIOGWXUICQJGGF-YHEJKZAPSA-N 467.871 4.327 0 1 JIAF COC1=C(c2ccccc2)Oc2cccc(OC)c2[C@@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963229443 LCRFRERHYMOTDL-KPURRNSFSA-N 480.520 4.494 0 1 JIAF Cc1c(O)ccc2c1[C@@H](c1cnc(N3CCC(Cc4ccccc4)CC3)s1)N[C@H](C(=O)O)C2 963554345 ULXYIKMTMVILRS-GBXCKJPGSA-N 463.603 4.305 0 1 JIAF NC(=O)c1nc[nH]c1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772613677 HDUWLPUFQDHRTK-DHZHZOJOSA-N 481.541 4.354 0 1 JIAF CCOc1cc(CN2CC3(CC(CCC(=O)O)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1 1772655111 GTYXXTFXSDAWHS-UHFFFAOYSA-N 456.514 4.486 0 1 JIAF Cc1ccc2c(C[C@H](N)C(=O)N3C[C@@H]4CN(Cc5c[nH]c6ccc(Cl)cc56)C[C@@H]4C3)c[nH]c2c1 1857753006 GUJZJTAZWHLOOG-ROKPMTFOSA-N 476.024 4.071 0 1 JIAF CCc1cc(-c2nn(C)c3ncnc(N)c23)ccc1NC(=O)Cc1cccc(C(F)(F)F)c1 1857772189 MQZBTEQMBIGYOX-UHFFFAOYSA-N 454.456 4.375 0 1 JIAF CC=C1CN2[C@H]3C[C@@]45c6ccccc6N[C@H]4[C@H]2C[C@H]1[C@H]3[C@@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1 2356782010 CKVGOUASLXKGHJ-LXGHLIMZSA-N 488.584 4.022 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H](N(C)C(=O)C(C)(C)C)[C@H]([C@H](C)O)C(=O)N2CC3)cc1 61942293 DSPFRPISMAXASV-JEQOYQROSA-N 464.606 4.062 0 3 JIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cccc(OC)c2OC)c(OC)c1 772867 WCUVNRMKLCUTGB-RPLLCQBOSA-N 490.556 4.172 0 1 JIAF CC(C)COC(=O)CNC(=O)[C@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1 3782365 MQZOZIODQPLFRF-VNZAXJPBSA-N 480.649 4.166 0 1 JIAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)c1OC 4046441 SVEQMUOVWIYHOJ-RCZVLFRGSA-N 479.602 4.282 0 1 JIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4050903 WQXNIOJRRVICOU-UCFCWBNQSA-N 497.364 4.400 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCN(CC)CC 4152498 UZCJDIOCAUAZSV-GGAORHGYSA-N 461.965 4.428 0 1 JIAF CC(=O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1 13490128 YMULDRNOFLOKTH-KRWDZBQOSA-N 450.388 4.495 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1)OCc1ccccc1 13516136 DVZYXCFGZKASRG-QFIPXVFZSA-N 466.484 4.045 0 1 JIAF CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)sc2c1CCC2 13588566 PCPHRRRABHBEPT-UHFFFAOYSA-N 485.027 4.350 0 1 JIAF C[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@H](N)c1ccccc1)C(=O)O 27100594 NCJYNTULOJIUPY-NWVWQQAFSA-N 480.501 4.030 0 1 JIAF CC[C@H](C)NC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@H](C)CC 35808458 FQVNLDHNHVWMJG-LNJPLMTCSA-N 486.616 4.083 0 1 JIAF biogenic CC(=O)O[C@@H]1C=C(C)[C@@H]2[C@@H]3C/C(C)=C/CC[C@@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@H]1C(C)(C)OC(C)=O 40393325 UOMBURBYNOYDKO-ZHXAXXGGSA-N 462.583 4.288 0 1 JIAF CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCCCC 40408619 GIGQNGGEXADNQT-IBGZPJMESA-N 494.485 4.033 0 1 JIAF COc1c(Sc2nnnn2-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c2ccccc12 49045671 JAUICOYPKMNJPL-UHFFFAOYSA-N 457.515 4.243 0 1 JIAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(N3CCOCC3)cc2)c2ccccc12 58537940 FZXUFZJZLNPHCP-JOCHJYFZSA-N 493.611 4.484 0 1 JIAF COc1c(N2CC[C@@H](C(C)(C)NC3CC3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71330239 NUDHXUOUICHWCB-GFCCVEGCSA-N 472.586 4.156 0 1 JIAF CC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)cc1 84709142 ZTWLETHVLGNRKG-UHFFFAOYSA-N 490.633 4.074 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@@H]1CCC[C@@H]2[C@@H](c2ccccc2)N(C(C)=O)[C@@H]1c1ccccc1 169295439 UXSRPVGADCBLKP-ZGFBMJKBSA-N 490.629 4.446 0 1 JIAF CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(OC(C)=O)c(OC(C)=O)c1-c1ccc(O)cc1 169311064 UMJFGLNAUQKBET-UHFFFAOYSA-N 494.452 4.133 0 1 JIAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169695920 RHNRIPQNWYXXNY-DHIUTWEWSA-N 476.529 4.174 0 1 JIAF C[C@]1(O)CCN(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1 224442010 AGHYQAWGSYEFCZ-QFIPXVFZSA-N 458.440 4.256 0 1 JIAF CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)C1 254127563 AKRNFKRFCXLYGZ-UHFFFAOYSA-N 457.578 4.494 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299887564 ZBOXRGIXWKYXDR-QEEVZPQASA-N 489.956 4.262 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587141542 SHQRUSZOYONPPY-MRXNPFEDSA-N 457.886 4.258 0 1 JIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4c(Br)ccnc4[nH]3)o2)c1 587157881 OPXUADCOBBDEPB-UHFFFAOYSA-N 467.096 4.457 0 1 JIAF CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)[C@@H]2C(=O)C(=O)O 587352572 MRQFHWJXOQHCDN-ZTDNKSOGSA-N 452.478 4.355 0 1 JIAF CCOC(=O)C1=C[C@H](COc2ccc3ccccc3c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ON1 587437924 BKHNVMRXMUNFET-HMTCLSAISA-N 487.508 4.066 0 1 JIAF COC(=O)[C@@]1(CC[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CN(C(=O)OC(C)(C)C)CCC1=O 587518045 ZCRIRSNYMHSKSS-IZLXSDGUSA-N 499.604 4.439 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546783 KOXARKGDOYGBCA-GBXCKJPGSA-N 452.846 4.035 0 1 JIAF COc1cc(I)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587569808 MCWDIMLXNVBJSI-YLJYHZDGSA-N 475.238 4.103 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(-c2cccc(F)c2)nn2cc[nH]c(=O)c12 587572640 SYJQRHVHKOHODY-CPJSRVTESA-N 469.428 4.237 0 1 JIAF COCCOCCOCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587597741 RSRXLSMLHOYGBO-IGKIAQTJSA-N 480.513 4.154 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587727603 OMBSGJRNGMCYOE-GTJPDFRWSA-N 452.295 4.293 0 1 JIAF COc1cc(CC(=O)O)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807854 OCBBRWOCJJTWBM-WIUDPPPLSA-N 452.320 4.030 0 1 JIAF CCCc1ccc([C@@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962628897 GFKHOJJCGVPDAD-DENIHFKCSA-N 451.441 4.245 0 1 JIAF CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963031956 SBPMOLCMLNKDJX-HMILPKGGSA-N 478.589 4.290 0 1 JIAF CC(C)n1cc(C(=O)c2cc(NC(=O)Cn3ccc(C(F)(F)F)n3)ccn2)c2cnccc21 1772593911 RSZHUGMCHBMSCS-UHFFFAOYSA-N 456.428 4.097 0 1 JIAF O=C(c1ccccn1)N1C[C@H]2C[C@@]34CC[C@@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21 1772594141 KNSLIIDKGDUTAR-FHODLHITSA-N 455.602 4.006 0 1 JIAF COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)cc(OC)c1 1857570545 KYTBJMIMHRRYRW-UHFFFAOYSA-N 471.579 4.011 0 1 JIAF COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)CNC(=O)OC(C)(C)C 1857571284 OERVMANCEFTPCX-UHFFFAOYSA-N 453.495 4.033 0 1 JIAF CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(=O)O)cc3)c(F)c2)ccn1 1857639122 INKVDAZXZLMMML-UHFFFAOYSA-N 470.482 4.193 0 1 JIAF C[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356740428 IKCBQQSZKXPNLW-GPYKAUKUSA-N 461.555 4.410 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 767182 AXTSTTYANLWPRZ-KWOQKUFVSA-N 452.913 4.291 0 1 JIAF CC(=O)O[C@@H]1[C@@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@@H](O)[C@H]1O 6041799 PMIXPFOPJYZXRM-COBHOISDSA-N 476.610 4.453 0 1 JIAF COc1cccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccc(Br)cc3)C4)CC2)c1 21039414 KJYVSMZMXHWJIZ-UHFFFAOYSA-N 494.437 4.133 0 1 JIAF CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O 34809197 PVRBBRJYIAJEKC-YADHBBJMSA-N 485.945 4.202 0 1 JIAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc(Cl)cc23)c1 71329838 XLGMFHHPUVDLQD-UHFFFAOYSA-N 459.999 4.444 0 1 JIAF CN(C)Cc1ccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)cc1 72178405 XVTCXSSBISYSTF-QFQXNSOFSA-N 483.616 4.324 0 1 JIAF CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1 73197912 JCMHZWCHZNAFHO-UHFFFAOYSA-N 470.016 4.214 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OC[C@@H]2CCCN2C)co1 82071798 VRIZUMUENWJZTC-XUZZJYLKSA-N 493.629 4.319 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081413 ACIRQLYEFPNKIV-IBGZPJMESA-N 460.644 4.274 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081526 LTUWYOGPRBURDI-MRXNPFEDSA-N 450.004 4.199 0 1 JIAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NCCCOC(C)C)c2cc1OC 82128940 ZPKGOTBSACNHAI-UHFFFAOYSA-N 479.625 4.196 0 1 JIAF COc1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82208744 UABCIWCLYMIVPV-HSZRJFAPSA-N 460.578 4.226 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2cccc(F)c2C(=O)N1CCc1ccccn1 95553737 KQCXJCSQTNKAHQ-OAQYLSRUSA-N 473.426 4.175 0 1 JIAF CCCCc1ccc(N2C(=O)C[C@@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(c3ccco3)C2=O)cc1 98081935 WVGJXKRBIUKOHP-GPDNFFQDSA-N 484.549 4.246 0 1 JIAF Cc1ccccc1C1C[C@H]2CC[C@H](C1)N2C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 100804067 UXJLFDVGMYBSCE-XLGIIRLISA-N 472.633 4.178 0 1 JIAF CC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CCc1nnn[nH]1 103246520 XTLAFYDRSOJMMU-UHFFFAOYSA-N 474.617 4.310 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104249274 CXGWGNHXOWDZCF-AOYPEHQESA-N 483.056 4.309 0 1 JIAF COc1ccccc1[C@H]1[C@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696642 LQUZRAKUWZBQIJ-GMAHTHKFSA-N 469.584 4.273 0 1 JIAF Cc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O 169711407 ISMRRACHSQJEQW-HSZRJFAPSA-N 496.007 4.014 0 1 JIAF NC(=O)C1(COc2ccn3c(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc3n2)CC1 199442791 FYAKXCWSZDVBDW-UHFFFAOYSA-N 453.546 4.046 0 1 JIAF CN1C(C)(C)CC(NS(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1(C)C 212179396 HEDXTBUIBJYFBY-UHFFFAOYSA-N 497.640 4.462 0 1 JIAF OCc1ccc(-c2nnc(SCCCN3CCN(c4nsc5ccccc45)CC3)o2)cc1 219888216 SYHLTTRTCYEDBJ-UHFFFAOYSA-N 467.620 4.143 0 1 JIAF Cn1cnc(S(=O)(=O)NC[C@H]2CC[C@H](Nc3nc4c(s3)CCSc3ccccc3-4)CC2)c1 254103445 RDZDUCYYNHXVJR-WKILWMFISA-N 489.692 4.141 0 1 JIAF CC(C)(O)[C@@H](O)[C@H](O)C[C@H](CO)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255206705 DLSBLQZTALYKLI-YVPSIGJHSA-N 492.741 4.444 0 1 JIAF COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(Cl)c(C)cc5[nH]4)CC3)c2c1 299832195 LGQNUICFRHAUDK-UHFFFAOYSA-N 451.958 4.123 0 1 JIAF Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@]34[C@H]2CC[C@H](C)[C@H]3CC[C@@]2(C)O[C@@H]42)CC1 299876813 GIBRBGJBXZRMRN-PYUXOVKSSA-N 459.030 4.296 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc2c(c1)OCO2 299880986 NENIXDCKKRVMTD-KHEJCDJISA-N 467.518 4.354 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@@H]3C(=O)NC[C@H](C)O)ccc2c1 299883531 RMCLIQZTVNUJTQ-IHKGIWLBSA-N 496.648 4.015 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(C(=O)Cc4ccc(Cl)cc4)nc3c2)cc1 587070537 PDWPIWWRMQSYFC-UHFFFAOYSA-N 455.923 4.451 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(F)c(-n3cccn3)cc2[nH]1 587181255 PNQFSFHTHCAQMH-SNVBAGLBSA-N 450.259 4.327 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(C[C@@H]2[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 587344900 OBYOUUQJAAAGSD-QYOIVMSTSA-N 497.519 4.359 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1 587485336 VDCBRMYQLZVPQB-IZZNHLLZSA-N 462.454 4.182 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539256 DSSYJJJRZDZLBM-HYBUGGRVSA-N 497.297 4.144 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548294 PKIUHGWSPVBZFC-HYBUGGRVSA-N 452.846 4.035 0 1 JIAF CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(Br)cc21 587549784 YBERBDFEFWQUAB-AUSIDOKSSA-N 466.287 4.378 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccccc1-n1c2nc2ccccc2c1=O 587587701 HKSQAYYEWWCPJD-NEKDWFFYSA-N 460.445 4.310 0 1 JIAF CCOc1ccc(-c2nn(C(=O)C(=O)Nc3ccc(F)cc3)c(=O)c3ccccc23)cc1OCC 587670574 FRDQBFTUYHEGLU-UHFFFAOYSA-N 475.476 4.279 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587730145 ISJYFPNSFPBVEI-LAJNKCICSA-N 452.295 4.027 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807278 KSCCTCPGMBOPPL-XMHCIUCPSA-N 464.331 4.162 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3c(c2)OCCCO3)N1 587835519 PGPAZUDPLZSUOS-WHEQGISXSA-N 464.331 4.392 0 1 JIAF C[C@@H]1CN(c2cccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)S(=O)(=O)C1 587848123 ZRNFJPIGHZLXLH-ZMOMAAQPSA-N 467.404 4.172 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(C)(=O)=O)c(Br)c2)N1 587852240 ZDCMHHYISPFZNR-XLFHBGCDSA-N 477.193 4.378 0 1 JIAF c1cnc(N2CCN(CCNC3CCN(c4cccc(-c5cc6ccccc6[nH]5)c4)CC3)CC2)nc1 618009528 DZOYTZSDAGVNHK-UHFFFAOYSA-N 481.648 4.006 0 1 JIAF O=C(O)Cc1ccc2c(c1)[C@@]1(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N13)c1ccccc1OC2 962666110 MEJKNRVJAZQZGP-XZWHSSHBSA-N 494.547 4.145 0 1 JIAF COc1cc2c(cc1OC)[C@@]1(CCNC(=O)c3[nH]ccc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675519 OCHNNQXKJWDSLA-VWLOTQADSA-N 499.489 4.126 0 1 JIAF CCOC(=O)C[C@@]1(c2cccc(NC(=O)OC(C)(C)C)c2)c2ccsc2CCN1C(N)=O 962720813 YEYRUCFVFBCCQH-HSZRJFAPSA-N 459.568 4.229 0 1 JIAF CCCC[C@@]1(CC(=O)OCC)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963139787 NAQGXPFCZSRAQL-AREMUKBSSA-N 454.567 4.323 0 1 JIAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](CC2CCC2)(c2ccccc2)N1 963706175 VDYJHBGNCBMTKM-VWYPKUQYSA-N 484.596 4.152 0 1 JIAF Cc1cccc2c1[C@H](c1cc(C(F)(F)F)nn1C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905043 UNJJOWPUAXQLFW-KUHUBIRLSA-N 453.461 4.473 0 1 JIAF CCS(=O)(=O)c1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2 1772646580 DWSPVJWMVBWDOF-UHFFFAOYSA-N 474.966 4.402 0 1 JIAF CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C(C)C)ccc23)cc1Cl 1857549610 CDECPWNJKUHBSH-UHFFFAOYSA-N 463.987 4.397 0 1 JIAF COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(Oc4ccnc5c4ccn5C)cc3)n2)cc1 1857631126 UOEMSKAHFSIDHD-UHFFFAOYSA-N 467.485 4.172 0 1 JIAF C[C@@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@@H]3[C@]2(C)O)OC1(C)C 2356504852 HPHXKNOXVBFETI-ZEFXXRTJSA-N 462.671 4.268 0 1 JIAF C[C@@H]1CN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@H]3C[C@@]2(C1)C(=O)N4C 2356718235 OJUDPWATXOUJOB-PPCCTLILSA-N 461.606 4.057 0 1 JIAF Cn1nc(-c2ccco2)cc1[C@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccccn1)Cc1ccccn1 2356816908 DFILGJZMVGVZKT-TUSQITKMSA-N 468.605 4.350 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4041094 BYXUGPMFIJFDEB-GMAHTHKFSA-N 460.981 4.095 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCCC2)c1 4152249 QRYMWPGIWBKPFY-AOYPEHQESA-N 465.594 4.178 0 1 JIAF CCOc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(CCn3cncc3C)nn12 8609669 YTLHDTMWOGQRNV-UHFFFAOYSA-N 487.589 4.155 0 1 JIAF NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccc(Cl)cc4)cc32)cn1 13580969 FAIYGIXXKACNGL-OAQYLSRUSA-N 466.969 4.225 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@H]3CCCc4c(F)cccc43)C(F)(F)F)cc12 14191637 MDYXACRXKZSUBD-XMHCIUCPSA-N 464.415 4.378 0 1 JIAF Cc1cc(C)cc(-c2cc([C@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1 14956847 UVIJWRMLDILQQM-SFHVURJKSA-N 472.501 4.146 0 1 JIAF O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1 40410508 DWIPGNHOTXSYBW-GOSISDBHSA-N 452.573 4.147 0 1 JIAF Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc(C(=O)NCc4ccccc4N)cc3)c2N)n1 45303133 STWRZGSBWIOOPX-UHFFFAOYSA-N 466.467 4.356 0 1 JIAF CN1CCN(C(=O)N[C@@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 71296437 NKRDIRPYSPFRER-XMMPIXPASA-N 490.991 4.208 0 1 JIAF COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82072543 PLFCEOMXFQMBGY-HXUWFJFHSA-N 481.574 4.178 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)co1 82072802 KZNXGJWNWARAMM-HXUWFJFHSA-N 473.451 4.470 0 1 JIAF CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12 95542268 XYIGEYHRXKWSPJ-VPUSJEBWSA-N 472.674 4.207 0 1 JIAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@H]1CO 95676860 HUTGYGSTODGUGG-VJBWXMMDSA-N 478.549 4.017 0 1 JIAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1ccccc1)O2 95700079 ZJAVDKAJIVGZAE-LZCXECNNSA-N 487.600 4.049 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCc3c(c(-c4ccccc4)nn3C(=O)c3ccccc3)C2)cc1 96932280 XLTLDGNBBUNLLM-UHFFFAOYSA-N 457.555 4.294 0 1 JIAF COc1cc([C@@H](c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O 101497192 QNHGXYQQWCDUSK-XMMPIXPASA-N 484.508 4.191 0 1 JIAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccn1)CC2 144722334 QNZLNRRXDIUPEU-UHFFFAOYSA-N 463.509 4.181 0 1 JIAF CCC(=O)O[C@@H]1CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C 169291706 BHWDNTPSMMOPFL-OSDAHNLHSA-N 488.577 4.126 0 1 JIAF CO[C@]12C=C[C@@]3(C[C@@H]1[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 169338615 KLULJLHFQXPFIW-RNOORVPFSA-N 471.597 4.126 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3cccc(F)c3Cl)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1 216887218 KGFKAUKMFODMLF-ZENOOKHLSA-N 467.929 4.105 0 1 JIAF Cc1nn(C2CC2)c2c1[C@@H](c1ccc(OC(F)(F)F)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 220281877 SKTNIECRSURWAZ-LJQANCHMSA-N 458.440 4.182 0 1 JIAF C[C@@H]1C[C@]2(CCN1[C@@H]1CCCC[C@@]1(O)c1cccc(F)c1)C(=O)NC[C@H]2c1ccc(F)cc1 261094943 FEJOUUANXZMYSD-MEDQIXDQSA-N 454.561 4.479 0 1 JIAF OCc1nn2c3c(cnc2c1-c1ccc(C(F)(F)F)nc1)CN[C@]3(Cc1cccc(F)c1)C1CC1 299818928 APUDSMUVGAUEOX-XMMPIXPASA-N 483.469 4.393 0 1 JIAF COc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(C)C)cc2)ccc1F 299823647 SBGAPMSNGKTBST-MHZLTWQESA-N 460.505 4.434 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Br)c(F)cc4[nH]3)c2)o1 586923441 LNADQGHJLXDTLA-UHFFFAOYSA-N 465.304 4.051 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(F)c(Br)c4[nH]3)c2)o1 586923446 LVBOUZUVOBFMBB-UHFFFAOYSA-N 465.304 4.051 0 1 JIAF Cc1nc2ccc(O)c3c2c(c1CC(=O)c1ccc(S(C)(=O)=O)cc1)-c1ccccc1C3=O 586992908 AMCAPQIYSONISW-UHFFFAOYSA-N 457.507 4.289 0 1 JIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2nc(Cl)nc(C(F)(F)F)c2[nH]1 587001315 XOELKLBDBKBQFF-UHFFFAOYSA-N 461.581 4.267 0 1 JIAF COC(=O)c1ccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2n1 587193625 CSMUDBCVGSAGKP-UHFFFAOYSA-N 456.502 4.168 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2nc(Br)c[nH]c-2n1 587219240 NNQIZVKHDYXCQQ-CQSZACIVSA-N 490.358 4.156 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328981 BERBGOUWMCIGPI-WIOPSUGQSA-N 452.409 4.057 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CCN1C(=O)c3ccccc3C1=O)(c1ccccc1N)CC2=O 587473951 AUQPMUPURWMJIY-NDEPHWFRSA-N 470.525 4.474 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2C[C@H]1[C@@H](C(=O)OCC)N2C(=O)OC(C)(C)C 587489086 RWGLNLBKJCIRGI-FCMCZIBTSA-N 459.539 4.010 0 1 JIAF Cc1ccc(-n2nc(C(F)(F)F)cc2OCC(=O)n2ncc3ccc(Cl)cc3c2=O)cc1 587652134 WYOMIZWJOXLVNS-UHFFFAOYSA-N 462.815 4.282 0 1 JIAF CCOc1ccc(-c2nn(C(=S)NC(=O)C(C)(C)C)c(=O)c3ccccc23)cc1OCC 587672089 XMDKHYIOBUEGHT-UHFFFAOYSA-N 453.564 4.156 0 1 JIAF COC(=O)c1cc(Br)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)[nH]1 587683127 VKTGORFFBDQHSZ-QPFGOUBPSA-N 460.141 4.263 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(F)F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587719918 RRXLIHWNJYGBAI-WSVYEEACSA-N 486.284 4.100 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832341 BMOIJSZZEHGZAP-LAJNKCICSA-N 450.304 4.002 0 1 JIAF Cc1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(OCCCCN3CCOCC3)ccc12 653729336 RNSVKOARMXUAGK-UHFFFAOYSA-N 477.561 4.021 0 1 JIAF O=C(O)CCC[C@]1(c2ccc(Cl)c(F)c2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962648291 ZIVVMAFUIIRTAV-FOIQADDNSA-N 475.822 4.475 0 1 JIAF COc1ccc([C@]2(c3cccc(C)n3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962674475 VMZQQLCGDBHMKL-WUFINQPMSA-N 453.542 4.337 0 1 JIAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963181151 NUMCXVYGFWIHKY-DBLBYYFGSA-N 471.859 4.321 0 1 JIAF COc1cc(NC(=O)C2CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1 1857562301 PKMJFPBKTISKAX-UHFFFAOYSA-N 466.929 4.355 0 1 JIAF Cc1ncc([C@@H](C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1 1857579734 IMPOBVSGUONPMD-HFPHNBARSA-N 450.314 4.059 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)cc2)c1C(F)(F)F 1857629011 JTYQOJRCCIATKW-UHFFFAOYSA-N 471.395 4.014 0 1 JIAF C[C@H](C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356631922 SPDZANQDOPSYIR-STQSSYITSA-N 490.725 4.484 0 1 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@H]3Cn4c(nc5ccccc54)[C@H]3N2Cc2ccccc2)cc1 254045260 HOCVPBZRBCNOGJ-CAVYSCNFSA-N 466.585 4.349 0 3 JIAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(F)cc1 791233 WXECUGSJDYMRGM-FTJBHMTQSA-N 496.623 4.302 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4153174 MAGJVKHKMSBPBW-AHKZPQOWSA-N 477.605 4.429 0 1 JIAF Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c(C)nn(-c3cccc(Cl)c3C)c2n1 9266335 KVAYFHKNJZFQTM-UHFFFAOYSA-N 460.969 4.357 0 1 JIAF Cc1cc(-c2ccccc2)c2c(n1)[C@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2 27107952 PGZYSMSBROYGAI-UDKDNODWSA-N 466.581 4.462 0 1 JIAF NC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 40407846 FLJNUPIJNHQZPV-AWEZNQCLSA-N 455.381 4.354 0 1 JIAF COc1ccc(-c2nc3ccc(Br)cc3c(=O)n2-c2ccc(S(C)(=O)=O)cc2)cc1 72107217 RHLSGWHROZLKCG-UHFFFAOYSA-N 485.359 4.227 0 1 JIAF COCCCC[C@@](O)(c1ccccc1-c1ccc(C)cc1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1 72116459 PYNONWMVKITSMU-MMMNJCRCSA-N 494.676 4.003 0 1 JIAF CCCCCC[C@]1(C)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O 85593566 DKDQVVZSJXGMJW-NOOIUNMQSA-N 470.518 4.016 0 1 JIAF biogenic,in-vitro CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@H](C)NC[C@@H]1C 95687638 SPDOCRXYVWWQQN-PONJGIIJSA-N 474.989 4.078 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95732487 NAZKFJIDOIPBCY-LZJCXSABSA-N 495.570 4.379 0 1 JIAF CCN(CC)C(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 103300603 FXJQSPXWDKRRPJ-KRWDZBQOSA-N 490.984 4.440 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)nc1 113887463 IWZHUWIQIRIIEI-IBGZPJMESA-N 477.348 4.182 0 1 JIAF O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O)Nc1cccc(F)c1Cl 115477331 MUYNMIWSABCFMR-UHFFFAOYSA-N 462.330 4.008 0 1 JIAF O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(C(F)(F)F)cc3)n2)nc1 166871533 NUMFHZMVAFPOSO-UHFFFAOYSA-N 470.415 4.175 0 1 JIAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)cc2C1 167953552 VXENXSHAKPUMAD-UHFFFAOYSA-N 483.597 4.375 0 1 JIAF O=C(NC1=C[C@@H]2NC=C[C@H]2C=C1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 169360833 RRARHMKLTRDVMS-JOGPZLGXSA-N 464.629 4.494 0 1 JIAF Cc1noc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3COC(C)C)cc2)n1 169696610 KFSJFGNSRGVBME-XZOQPEGZSA-N 475.545 4.468 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@H]1O 255197443 AYDKOFQQBHRXEW-UQEAZHMTSA-N 490.725 4.054 0 1 JIAF CCOC(=O)c1cc(C(=O)c2cc(OC)c(OC)c(OC)c2Br)n2ccc(OC)cc12 299827881 OQLCBWDPGMOVDK-UHFFFAOYSA-N 492.322 4.144 0 1 JIAF CC(C)CCOc1cc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cc1Br 586959518 QDFYQXIYPYKWTP-FQEVSTJZSA-N 482.400 4.219 0 1 JIAF COC(=O)c1cc(Br)c2nc(-c3sc4c(c3C)C(=O)N3CCC=C3N4)[nH]c2c1 587030133 YUPAZIDDMCUGKA-UHFFFAOYSA-N 459.325 4.262 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(N4CCN(C)CC4)cc3[nH]1)N2 587032931 WCYXDFKYGDKNRP-VUFYJBQKSA-N 468.652 4.442 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cn(-c5ccc(Cl)cc5)nn4)[nH]c3c2)cc1 587076433 SNIDYQBHONOWEE-UHFFFAOYSA-N 480.937 4.273 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1 587141838 CSHNPRVVILLQSG-YWZLYKJASA-N 499.934 4.461 0 1 JIAF CCS(=O)(=O)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170262 MLBNEFAZQWGYSA-UHFFFAOYSA-N 465.553 4.025 0 1 JIAF COC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587172980 OWWQMYPPSWCVDA-INIZCTEOSA-N 489.551 4.123 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587184405 RXNAOOJUSTWMQV-SNVBAGLBSA-N 482.194 4.459 0 1 JIAF CC(C)(C)OC(=O)N(Cc1nc2cccc(I)c2[nH]1)C[C@H]1CCCO1 587197676 SGUIAPSDUMBHOU-GFCCVEGCSA-N 457.312 4.084 0 1 JIAF CCOC(=O)CNc1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 587227730 UKDJYBWDPZYXRB-UHFFFAOYSA-N 454.122 4.125 0 1 JIAF CC(C)(C)OC(=O)N1CC2(C1)C[C@@]1(CO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341369 WKUNGZOZVULQJL-CPJSRVTESA-N 455.482 4.039 0 1 JIAF O=C(O)COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540173 LPKKVMRZWFAVBO-KNQAVFIVSA-N 471.259 4.321 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cc(C)ccc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597801 RWKVASWZZSVMJV-WNCULLNHSA-N 460.482 4.388 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc(-n4cnnc4)cc3)c(=O)c3ccccc23)c(O)c1 587667477 KJEWSVXIIAUTOR-UHFFFAOYSA-N 452.518 4.185 0 1 JIAF CCOC(=O)[C@@H]1CC[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@@H](C(=O)C(F)(F)F)C1 587710315 RTQFZCLTPMDBHB-QIROSXLFSA-N 480.296 4.429 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)cc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587808575 NYZHBLLXSOTUCZ-MCMMXHMISA-N 466.347 4.336 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cnc(=S)n(C)c2N)N1 587842187 DNNLDCCUMBZQOZ-LAJNKCICSA-N 459.388 4.459 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CN1c2cccc3cccc(c23)S1(=O)=O 587872103 HCQIXJUGPMZIOJ-UHFFFAOYSA-N 451.479 4.090 0 1 JIAF CCOc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)C[C@]21NCCc2ccc(F)c(C)c21 962092521 NJIDQXUONSWDHK-VGSWGCGISA-N 452.448 4.054 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1cnc(N3CCN(c4ccccc4)CC3)s1)N(C)[C@H](C)C2 962577401 WBQOOYJSODKMRO-KOSHJBKYSA-N 464.635 4.453 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1cccnc1OCC1CC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621259 IUDDWZUPFPKESR-VXKWHMMOSA-N 466.534 4.409 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(N1)c1ccccc1OC(=O)[C@H]2[C@@H]1CCCc2ccccc21 962911331 ZOLFKHIOYIDQEZ-BVPZEELASA-N 457.501 4.324 0 1 JIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(CCCN(C(=O)OCc3ccccc3)CC2)N1 962977420 PODBWHFLIUJAMX-JPYJTQIMSA-N 464.896 4.235 0 1 JIAF Cc1cccc2c1[C@@](C)(COCCNC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841244 KJWIHCDPIHCHOX-NIYFSFCBSA-N 492.613 4.388 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1ccccc1OCC(=O)NC1CC1 963905046 UOTZGCFSELCTOT-FQRUVTKNSA-N 494.588 4.378 0 1 JIAF C[C@@H](CO)n1cc(C(=O)c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)ccn2)c2cnccc21 1772623246 CRJGVCIGPRPYOO-HNNXBMFYSA-N 482.462 4.416 0 1 JIAF C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl 1772633493 LIFYGXMZGUSLFZ-UHFFFAOYSA-N 494.983 4.469 0 1 JIAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(C(F)(F)F)c(F)c1)[C@H]1CCCN1)CC2 1772638652 VXDYYJPLOFIVKA-QUCCMNQESA-N 480.510 4.016 0 1 JIAF CN(CCCc1nc2ccccc2[nH]1)C(=O)C1[C@H]2CN(CCc3ccc(C(F)(F)F)cc3)C[C@H]12 1857553483 CVZMEZGHRGDDMZ-PMACEKPBSA-N 470.539 4.393 0 1 JIAF O=C(CCN1CCC(OC2CCC2)CC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857595481 RJLSRZPUMPTHPM-UHFFFAOYSA-N 497.690 4.428 0 1 JIAF Cc1ccc(NC(=O)COc2ccc3c(=O)ccoc3c2)cc1NC(=O)c1ccc(N(C)C)cc1 1857599883 WOJSAOQLOVBRIA-UHFFFAOYSA-N 471.513 4.437 0 1 JIAF C[C@@H](Cc1nc(=Nc2ccc(Br)cc2)s[nH]1)NC1CC(C)(C)NC(C)(C)C1 1857650204 JQWSIZXSAKINJI-ZDUSSCGKSA-N 452.466 4.296 0 1 JIAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46C[C@@H](O)[C@]23C)O1 2356691580 OWCRBJYXQUTCOJ-YCFANDIOSA-N 490.725 4.437 0 1 JIAF COc1cc(NC(=O)[C@H](OC(=O)CNC(=O)c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1 13831772 PGAZIJXJJGWZFB-JOCHJYFZSA-N 486.446 4.367 0 3 JIAF Cc1cc(NC(=O)C2=CC3=N[C@H](c4ccc(Cl)c(Cl)c4)C[C@@H](C(F)(F)F)N3N2)no1 100445305 GXVBZFUYFUYVNP-JSGCOSHPSA-N 460.243 4.407 0 3 JIAF CC(C)CN1C(=O)C[C@]2(C(=O)N(C)c3ccc(NC(=O)C(F)(F)F)cc32)[C@H]1c1ccccc1 201481215 XPPVBUGSVIWLIU-NFBKMPQASA-N 459.468 4.031 0 3 JIAF COc1cc(NC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc(OC)c1OC 2911156 GYKOQVTWEOOZBO-UHFFFAOYSA-N 483.521 4.232 0 1 JIAF O=C(O)C[C@H]1C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccc(F)cc21 13601275 BXFWVCIZIHZSSC-CYBMUJFWSA-N 452.385 4.195 0 1 JIAF COc1ccc(NC(=O)c2ccc(-c3ccc(C4=N[C@@H](C)ON4)cc3C)cc2)cc1N1CCN(C)CC1 27315789 IZWVNIOBAHBJRE-HXUWFJFHSA-N 499.615 4.302 0 1 JIAF FC(F)(F)c1ccccc1O[C@H](c1cccc(I)c1)[C@@H]1CNCCO1 28881203 SQWQWSORIRRKHB-DLBZAZTESA-N 463.237 4.419 0 1 JIAF O=C(Oc1ccc2ccc(=O)oc2c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 29062855 LHDGWWBBXZORGD-UHFFFAOYSA-N 498.535 4.059 0 1 JIAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(C(F)(F)F)cc1 29125376 UGTBAOPRNYHBSM-UHFFFAOYSA-N 476.948 4.011 0 1 JIAF C[C@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2s1)c1ccccc1 36474223 IUPILHVNVACNFX-INIZCTEOSA-N 475.574 4.204 0 1 JIAF O=C([C@H]1CCCN(Cc2ccc(CN3CCC[C@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 40375425 WTBHVOQNZMKVDC-NSOVKSMOSA-N 494.724 4.136 0 1 JIAF O=C(Nc1ccc(-c2ccccc2)cc1)Nc1cccc(Cn2cnc(N3CCCNCC3)cc2=O)c1 45186796 VLTOSJSAYRHCJW-UHFFFAOYSA-N 494.599 4.402 0 1 JIAF CC(C)C1CCC(N[C@H](C(N)=O)C2CCN(C(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)CC1 73167936 ZEQGJVLLWFVQDG-VQQBZNMESA-N 465.560 4.014 0 1 JIAF Nc1ccccc1CNC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081287 FBGCZJVFNYZAGW-JOCHJYFZSA-N 454.530 4.246 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82198016 HHKOCUXSPQHZQB-HDYLNDSGSA-N 482.621 4.402 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198112 PVHCVWRROHAVCD-DHIUTWEWSA-N 491.588 4.375 0 1 JIAF CCCNC(=O)N1CC2(CCN(CC3CCCC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95666558 FOAAEBUXLXWFDR-DEOSSOPVSA-N 482.669 4.179 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95877352 FOXVSVDWQWNGCE-YBGOQADZSA-N 468.550 4.040 0 1 JIAF CC(C)(C)C1CCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1 112940792 MTIPQWBQDMYTMG-UHFFFAOYSA-N 471.623 4.087 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@@H]3CCc4ccccc43)cc2[nH]1 136546403 UNSSDYWFCJECBX-ATIYNZHBSA-N 454.486 4.078 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](/C=C/CCCCc4ccccc4)(CO)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169313375 FFDLMZVFAMECDN-GXPCJPFUSA-N 489.656 4.283 0 1 JIAF COc1ccccc1[C@H]1[C@@H](C(=O)C2(CO)CCCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694887 MKNFXMVHPGKFRD-RPWUZVMVSA-N 488.540 4.135 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2cccc(Cl)c2)[C@@H](C(=O)O)C=N1 169727753 GMLOJRQUIGOZQC-GSSTWSARSA-N 469.921 4.338 0 1 JIAF NC(=O)c1cc(-c2cnc(C3CC3)s2)c2ccc(CN3CCO[C@@H](C(F)(F)F)C3)cc2n1 205643577 PIRGOWKQRFTEFV-LJQANCHMSA-N 462.497 4.098 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)CN2CCCCC2)[C@H]1c1ccccc1 299811480 ZBYTYVMPWJPWOU-NOOIUNMQSA-N 450.579 4.354 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(Br)ncc2[nH]1 587108733 ULHDIBNIZXKJJP-ZDUSSCGKSA-N 475.290 4.265 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c([C@@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)nc2c1 587131952 GOPMVWUVUGMNHE-JTQLQIEISA-N 460.275 4.082 0 1 JIAF C[C@@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344876 OBRZAGDHJZJCCK-XCZPVHLTSA-N 491.515 4.043 0 1 JIAF O=C1c2ccc(O)cc2OC2(CC3(CN(S(=O)(=O)c4ccccc4)C3)C2)[C@@H]1c1ccc(F)cc1 587368921 BIXSFYWYWUSWPU-HSZRJFAPSA-N 479.529 4.114 0 1 JIAF Cc1nc(NC(=O)CCC(=O)O)sc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587374575 KVOSJNCCYUTMGL-YKSBVNFPSA-N 484.505 4.374 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C1(c2cccc(Br)c2)COC1 587539477 IQUXAMDTAKUXQW-DENIHFKCSA-N 453.288 4.453 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3c(c2)C(C)(C)C(=O)N3)N1 587789119 ABXGWHUFKBGSBY-SFDCACGMSA-N 475.358 4.461 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587839009 FNIPRZQQEFRENN-YPMLDQLKSA-N 461.784 4.077 0 1 JIAF CCN(c1ccc(-c2csc([C@@H](C)CN(C)C(=O)c3ccccc3)n2)cc1)S(C)(=O)=O 587923597 YPCNVKJWPFAJAH-KRWDZBQOSA-N 457.621 4.472 0 1 JIAF Cc1cc(Nc2cccc(C(=O)N3CC[C@]4(CN(Cc5ccccc5)C(=O)O4)C3)c2)nc(C)n1 618016857 GKTLCOAINCKROI-AREMUKBSSA-N 457.534 4.074 0 1 JIAF COc1cc(OC)cc([C@]2(c3ccnc(C)c3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962963034 IGFKQKZDKWRGQP-YKSBVNFPSA-N 474.891 4.230 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1cccc2[nH]ncc12 963067889 HHRYUMJQDCDVKM-AWRGLXIESA-N 476.533 4.131 0 1 JIAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1[C@H]1C[C@H]1c1ccc(Cl)cc1 963706655 WKQCMZLJIQNUSW-GKKOWRRISA-N 490.987 4.298 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(Cl)c2)cs1 1772644754 PFONREBTTNAHEI-UVWXRNBGSA-N 463.922 4.272 0 1 JIAF CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3cccc(F)c3)c3ccc(OC)cc23)[nH]1 1857565250 JEEISHOETYAZSP-UHFFFAOYSA-N 456.499 4.073 0 1 JIAF CCCC[C@@H](Cc1cc[nH]c1)[C@@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O 2356368025 KLIKRUSKRHJYRP-SQJMNOBHSA-N 458.599 4.321 0 1 JIAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)CCCCO)O3)O1 2356489287 RATUIXLLNKEXBB-GJZUVCINSA-N 460.567 4.181 0 1 JIAF CCCC=C1OC(=O)C2=C1CC[C@@H]1[C@H]3C=C4C(=O)OC(=CCCC)[C@@]4([C@H](CCNC(=N)N)C3)[C@H]21 2356734686 KMSUNHYZEZEGPU-GHERTIHKSA-N 465.594 4.226 0 1 JIAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@H](O1)O[C@H](COC(C)=O)[C@@H](O)[C@H]2O 2356780283 RHINCMOOOOWDBZ-CEXGRBETSA-N 486.646 4.178 0 1 JIAF CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 2356814945 CMZQWVAOHJGYCP-AOMKIAJQSA-N 466.534 4.378 0 1 JIAF CS(=O)(=O)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)C/C(=C\Cc3ccccc3)CCCO2)cc1 13829084 RDENXPDAZPPPEG-FBROQIRXSA-N 481.536 4.377 0 3 JIAF COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N(C)C)cc1OC 772658 QBYNCQGIKIGBHD-MJGOQNOKSA-N 467.747 4.300 0 1 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)c(OC)c1OC 773488 XSPPEYYAMWIXAS-RDTXWAMCSA-N 472.513 4.310 0 1 JIAF COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 786313 PWGWENSINLYWEH-SQMFLSJESA-N 494.632 4.040 0 1 JIAF CC[C@@H]1CC[C@@H](C)N(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 3955279 XCMZKPJDPPBIKP-RTBURBONSA-N 463.582 4.192 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@@H]1c1cn(C)c2ccccc12 4793310 VZEZELPJDWHRTQ-FTJBHMTQSA-N 467.525 4.134 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=C/c4ccccc4)cccc3nc2-1 27984436 FUHJCXOZTIFDEK-FUVDXTNESA-N 450.494 4.250 0 1 JIAF O=C(O)CCc1cc(-c2cccnc2)cc2c1CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28771000 ULFORIAEIKMLGN-OAQYLSRUSA-N 470.978 4.255 0 1 JIAF O=C(O)Cc1cc(CCCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCc2cccnc2)c1 29390154 ZBJQLRGDWNJGKA-UHFFFAOYSA-N 472.994 4.058 0 1 JIAF Nc1nccc(-c2ccc3nc([C@@H]4COc5ccc(C(=O)NCc6ccccc6)cc5C4)[nH]c3c2)n1 40860549 SBYZEUXGUGGXGN-NRFANRHFSA-N 476.540 4.251 0 1 JIAF CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5cnn(C)c5)cnc4c3)cc2)c1 45192158 JGMUTZQQUOZLPS-UHFFFAOYSA-N 492.583 4.159 0 1 JIAF CC1=C(C(=O)N2CCC[C@H]2c2nnc(N)s2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 45371210 BDYBLGGUAVCWTC-YOEHRIQHSA-N 476.393 4.276 0 1 JIAF CO[C@@H]1O[C@H](COc2ccc(OC3CCCCC3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(C(C)C)cc1 49112477 FCHFYKUDQPZVFT-RKFAPSRVSA-N 486.605 4.441 0 1 JIAF Cc1noc(-c2cc3cc(-c4ccnc(C(=O)NCc5ccc(C(=O)O)cc5)c4)ccc3[nH]2)n1 68205668 WNXWHPFRWGDHSF-UHFFFAOYSA-N 453.458 4.217 0 1 JIAF CCOc1ccc2nc(NC(=O)CSc3nnc(Cn4cnc5ccccc54)o3)sc2c1 84653207 XLGJUCGAGZOXRJ-UHFFFAOYSA-N 466.548 4.207 0 1 JIAF CN(C)C[C@@H](OC(=O)N1CC2=C(CN=C2Nc2ccnc(C(F)(F)F)n2)C1(C)C)c1ccccc1 96172504 MQYUANYUFKFEAH-GOSISDBHSA-N 488.514 4.150 0 1 JIAF CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2C(=O)O)c1 96921179 OPPUPRVYGQKQFT-UHFFFAOYSA-N 452.532 4.335 0 1 JIAF CC(=O)c1ccc([C@@H]2C[C@]34CN(Cc5cccc(C(F)(F)F)c5)S(=O)(=O)[C@H]3C[C@@H]2O4)cc1 102333076 LAUKDTAPJQRHEN-CMOCDZPBSA-N 465.493 4.137 0 1 JIAF COCCN(CCOC)c1cccc2nc(Nc3c(C)cc(Br)cc3OC)n(C)c12 135643225 IFFPPXAKZBGXQY-UHFFFAOYSA-N 477.403 4.496 0 1 JIAF CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C(C)=O)cc3)c2)cc1 169311712 KCCIOJPZQZAQCV-UHFFFAOYSA-N 450.516 4.169 0 1 JIAF COC(=O)CCCn1c(=O)cc(Nc2ccc3nc(C)sc3c2)n(Cc2ccc(Cl)cc2)c1=O 204092801 DHZIGKYQJDTWLU-UHFFFAOYSA-N 498.992 4.327 0 1 JIAF C[C@H]1CN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C[C@@H](C)O1 207290594 MBXFINYRAOYRDI-HZSPNIEDSA-N 495.630 4.079 0 1 JIAF O=C(c1cc(Cl)ccc1-n1nccn1)N1CC[C@H]1c1nc(-c2ccccc2OC(F)(F)F)no1 218063826 XMZZFGIXZKGXJC-INIZCTEOSA-N 490.829 4.457 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299875693 DIGAFCZDKITFLP-HIJTTYQXSA-N 492.660 4.329 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCc5cccc(O)c5)[nH]c4c3)cc2)CC1 586896085 JLEXHZWXPORKSD-UHFFFAOYSA-N 469.589 4.053 0 1 JIAF C[C@H](Sc1ncccn1)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586963811 QPCMDILDKYUJDN-SFHVURJKSA-N 487.633 4.206 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342679 GMFRKHSISWKEBR-YRLRHBCXSA-N 475.516 4.324 0 1 JIAF COc1cc2c3c(c1)O[C@](COc1ccccc1C(N)=O)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587417475 KZECXHUGRBZQNF-UQBPGWFLSA-N 494.341 4.279 0 1 JIAF O=C(c1ccn(COc2ccc(Br)cc2Cl)n1)n1ncc2ccc(Cl)cc2c1=O 587651161 MIGSBQWOVGJLFP-UHFFFAOYSA-N 494.132 4.387 0 1 JIAF C[C@@H](NC(=O)OCc1ccccc1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656594 NVELYOZGKQQAES-OAHLLOKOSA-N 463.440 4.297 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nccc(-c4cn(C)nc4C)n3)c(=O)c3ccccc23)c(O)c1 587667481 KNKSSSRFSUYPPC-UHFFFAOYSA-N 481.560 4.103 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](NC(=O)C(F)(F)F)c3ccccc32)N1 587709853 OHNNTEKBFQPQJB-XVWMFJGMSA-N 457.265 4.489 0 1 JIAF CC(=O)N(C)c1cccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587739465 HBXWXHNKSWOKQI-XCPBQPAHSA-N 460.391 4.424 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587762257 RUAVMIFVARWHBU-JFUMZLFPSA-N 485.394 4.138 0 1 JIAF CCCn1nc(C)c2c(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)cc(C)nc21 587869616 LNRILWVYRQYFOO-UHFFFAOYSA-N 458.444 4.433 0 1 JIAF CC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12c1ccsc1CCN2Cc1ccco1 962707890 PGDPPSRPQQQXQY-KOSHJBKYSA-N 460.596 4.415 0 1 JIAF CCOc1cc([C@@H]2NCCc3cc4cccc(OC)c4nc32)ccc1OCC(=O)N1CCCCC1 963046953 MZJGMQHXOMVCEJ-MHZLTWQESA-N 475.589 4.269 0 1 JIAF Cc1cc(C)n(-c2ccc([C@@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2)n1 963137900 HBVWRELQLAKNRS-RTBURBONSA-N 454.552 4.281 0 1 JIAF Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)nc2)ccc1C(F)(F)F 1772572009 IMQCNVNUOCMQLX-IYOUNJFTSA-N 488.470 4.140 0 1 JIAF O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc(-c2ccccc2)cc1 1772602998 JTBICCRXNLOAJW-DEOSSOPVSA-N 472.566 4.449 0 1 JIAF Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc([C@@H](NC3CCCC3)c3ccccn3)ns2)[nH]1 1857642093 WXMLIAOKBBWWGW-QFIPXVFZSA-N 471.594 4.066 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)[C@@H]2O[C@@]34C[C@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@]1(C)[C@H](c2ccoc2)OC(=O)C[C@H]14 2356346231 MHWKYWFNOIHYQM-QXUDEXAASA-N 470.562 4.252 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C=CC(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 2356791884 JCBGIBBZIPVYQF-OHUWNZIOSA-N 462.671 4.482 0 1 JIAF CO[C@@H]1C[C@@H]2[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)C2=C1[C@H](O)NC2=O 2356807747 YBRYMRYKSGHURW-OYEPPOPTSA-N 473.654 4.357 0 1 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)c1ccccc1CCc1ccccc1 61905816 GXNMRLRPPYWRON-AREMUKBSSA-N 497.016 4.235 0 3 JIAF CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccccc1 199365169 NAXBUWVWETZSLY-QFIPXVFZSA-N 463.578 4.011 0 3 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCc1ccccc1N 4297294 OZPYWNPWQQUUPW-WAKCZUKVSA-N 463.622 4.335 0 1 JIAF CC(C)[C@H](NC(=O)c1ccccn1)c1nnc2n1CCN(Cc1ccc3ccccc3c1)CC2 12025962 LAKUFKQAHLLOCT-VWLOTQADSA-N 454.578 4.012 0 1 JIAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccc(OC)cc2-c2nnn[nH]2)cc1 13823665 TXEHQUKFUANOBG-UHFFFAOYSA-N 452.946 4.275 0 1 JIAF Cc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCCN1C[C@H](C)C[C@@H](C)C1 15944424 HVFPVNVZGVJZOV-AUOLZGSSSA-N 466.047 4.036 0 1 JIAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 40892413 TUZQURVIVXHNQP-WDGPPKDVSA-N 499.607 4.401 0 1 JIAF COc1cccc([C@@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1 40973795 XSYXVRSGXZPMBZ-DEOSSOPVSA-N 471.395 4.044 0 1 JIAF CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CC(=O)O)cccn12 42889015 NFFPSVBXANPCCH-UHFFFAOYSA-N 470.957 4.259 0 1 JIAF O=C(NC[C@@H]1CCCC[C@H]1O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 43010106 GKKXKERIMABTMR-WMZHIEFXSA-N 478.559 4.311 0 1 JIAF CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]([C@H](C)CCC[C@H](C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@H]43)OC[C@@H](O2)[C@H]1O 44361430 RRGFNINTSUEEEO-MSERXJCRSA-N 492.653 4.119 0 1 JIAF COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C[C@@H]2CCCN2C[C@@]1(O)[C@H]3O 49068547 WKDABLWSPHOACG-DKNHICIASA-N 451.611 4.139 0 1 JIAF biogenic CC(C)c1ccccc1OC[C@@H](O)CN1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1 49112201 KZQWOLUPIXABFR-QFIPXVFZSA-N 472.585 4.464 0 1 JIAF COc1cc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc(OC)c1 72127802 GPZPHIODKOXCET-UHFFFAOYSA-N 471.546 4.226 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCc2ccccn2)co1 82069238 FFLVIOZHBXPVIO-QHCPKHFHSA-N 455.514 4.172 0 1 JIAF Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3)C[C@@H]1[S@@]2=O 84653422 WTJIWNQLQUCGTK-FGVCXAFGSA-N 496.606 4.306 0 1 JIAF in-vitro O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cncc2ccccc12 95593162 HNYKNGYYMXLUFG-UHFFFAOYSA-N 493.460 4.422 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95687585 GSOYCTXFSRWGKD-OUDXUNEISA-N 479.621 4.155 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)c1 95873683 SUWVCNKGBWKVIR-CCDWMCETSA-N 489.582 4.232 0 1 JIAF O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)NC12CC3CC(CC(C3)C1)C2 96271195 BRZUEBQCXAPWAC-UHFFFAOYSA-N 461.975 4.021 0 1 JIAF C/C=C/[C@H]1[C@H](C(=O)c2c(O)c(-c3ccc(O)cc3)cn(CC(N)=O)c2=O)C=C(C)[C@H]2CC[C@H](C)C[C@@H]21 96909870 QODLNNRSWKGFGO-NTMVJJLOSA-N 490.600 4.415 0 1 JIAF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCCNC(=O)OCc3ccccc3)ccc12 113275871 HEVRRVXOHUQVQZ-UHFFFAOYSA-N 471.469 4.211 0 1 JIAF CCCNC(=O)c1cc([C@@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1 116734582 PGQAVTLLALNYSP-OAHLLOKOSA-N 471.504 4.221 0 1 JIAF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1 141170438 WFWFLLFXKXYRNX-BHOIILBASA-N 456.590 4.012 0 1 JIAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2Cc2cc(F)ccc2F)n1 141617305 BTLSKORSWWANTC-UHFFFAOYSA-N 486.530 4.034 0 1 JIAF O=C1OC[C@H](c2ccc(Cl)cn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 165175708 XHEWIFYHLLSPMU-GOSISDBHSA-N 476.859 4.067 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(-c3nnc(CO)o3)cc2Cl)CC1 205066047 DNLJWQIPQZPYNY-UHFFFAOYSA-N 480.834 4.012 0 1 JIAF COc1cc(-c2ncnn2C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 207771293 JLCKSWDGILPYFJ-UHFFFAOYSA-N 469.549 4.417 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC[C@H]4CC4(F)F)c3Cl)C2)cc1 221229334 AIPBJSTXGXSCCQ-FDQGKXFDSA-N 466.916 4.019 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299885619 VSYHBIIJQAWIGQ-BGACZQCLSA-N 477.558 4.046 0 1 JIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc4c(cc3[nH]2)OCCCO4)CC1 586954204 CKNRVBJOYREMQJ-UHFFFAOYSA-N 463.559 4.446 0 1 JIAF COc1cc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2cc1OC 586967629 CNFQDBSCYNRXAO-GJZGRUSLSA-N 465.579 4.429 0 1 JIAF Cc1cc2c(Br)ccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2o1 587004270 QOXCQCFKKKRNHE-UHFFFAOYSA-N 476.352 4.068 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2c1 587111235 CPPKYTKSYSHCGJ-UHFFFAOYSA-N 495.259 4.223 0 1 JIAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(I)cnc(Cl)c4[nH]3)cc2N1 587122709 DBQDTECDFGDRQB-SVGQVSJJSA-N 482.635 4.387 0 1 JIAF COC(=O)c1cc2nc(-c3nccnc3I)[nH]c2c(F)c1Nc1ccccc1 587186357 ITULFWMNNAUDQU-UHFFFAOYSA-N 489.248 4.294 0 1 JIAF COCCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(Br)cc21 587496596 IZLOREBCDZORED-QHCPKHFHSA-N 456.336 4.182 0 1 JIAF COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509994 VEYZMIPDSDYGOL-XMMPIXPASA-N 486.446 4.254 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598415 UPNNRKXDMAFLIE-JYFHCDHNSA-N 480.469 4.356 0 1 JIAF C[C@@H]1CN(c2cccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)S(=O)(=O)C1 587613635 OJNQCBWELCBGPC-PKHVTESESA-N 465.527 4.055 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)NOCc3cccc(OC)c3)c(=O)c3ccccc23)c(O)c1 587665454 PDYZLFOFKHEXDB-UHFFFAOYSA-N 488.544 4.313 0 1 JIAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(=O)O 587697964 XMOZGTWRCHOANU-NIVTXAMTSA-N 458.711 4.337 0 1 JIAF CCOC(=O)CCC[C@]1(c2cc(OC)c(OC)cc2OC)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963641520 XKMIOFVKHABFIE-CBZJRKILSA-N 487.593 4.241 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H](O)C(F)(F)C1 1772624732 YSWMLBYOFNTORG-QGZVFWFLSA-N 453.367 4.283 0 1 JIAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccc(C4=CCNCC4)cc3s1)CCNC2 1857594866 XWSUSHBBDSWKSK-UHFFFAOYSA-N 481.691 4.374 0 1 JIAF O=C(N1CC=C[C@@H](O)[C@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1 1857648859 MWUCDNHGHRPWFU-KAYWLYCHSA-N 466.541 4.398 0 1 JIAF CN1CCC(N2C[C@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)CC1 2356622056 ZTKFKYAJTCBUOK-IRLDBZIGSA-N 475.511 4.048 0 1 JIAF COc1cc(OC)c2c(c1)O[C@]1(c3ccc4c(c3)OCO4)[C@H](c3ccccc3)C[C@H](O)[C@]21OC 2356667856 SKVASQVJEVFEOC-ZCOMDJCQSA-N 462.498 4.111 0 1 JIAF C=C1NC(=O)C2=C1[C@H](C(=O)O)[C@](C)(C(C)=CC=CC=C[C@H](C)[C@H](O)CC)C1=C2[C@@H](C)[C@H](O)CC1 2356714879 LYDLCIJXMDSHBW-RKTDABCNSA-N 467.606 4.200 0 1 JIAF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@@H]([C@H](CC(=O)CCc2cc(OC)c(O)cc2CNC)OC(C)=O)C1 2356866402 WPAUHKFCMBFSEO-FTFYMLIESA-N 484.637 4.397 0 1 JIAF CC(C)(C)[C@@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@H](OCc2ccc(CO)cc2)C1 13634725 ISRZOAVOMUSRGB-VPUSJEBWSA-N 478.633 4.333 0 3 JIAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC2CCCC2)C(=O)[C@@]31C 2108633 QXXGSMWDVORRRD-HHHXNRCGSA-N 472.545 4.089 0 1 JIAF biogenic C[C@@]12C(=O)N(c3ccccc3C(=O)NCCc3ccccc3)C(=O)N1CCc1c2[nH]c2ccccc12 2108781 UYYZTVCOXNQBDC-GDLZYMKVSA-N 478.552 4.381 0 1 JIAF biogenic CCCN(CCC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 2498707 LSMVYHSHACITNI-FTJBHMTQSA-N 460.622 4.327 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccco1)[C@H](c1ccc(SC)cc1)N(C)C2=O 8661281 VEAUNCWBVOOUCW-GOTSBHOMSA-N 466.559 4.246 0 1 JIAF CC(C)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)C1=O 28528510 FLUPUROAZUARDP-UHFFFAOYSA-N 453.591 4.073 0 1 JIAF C[C@@H](S[C@@H](CCc1ccccc1)C(=O)O)C(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1 28755950 OEUZNIJCYHEODP-MWQDMMJZSA-N 469.603 4.492 0 1 JIAF O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCCC1 29044673 STALPJWOKWGXGL-RBBKRZOGSA-N 453.970 4.119 0 1 JIAF CC[C@H](c1nc2c(C)nsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 35836807 QIBMSVGGTFHTPJ-JOCHJYFZSA-N 489.645 4.460 0 1 JIAF CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2O1 40631807 ZAKPDRWTJPPYQX-UHFFFAOYSA-N 487.375 4.472 0 1 JIAF O=C(O)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc1)NC2=O 40891543 HZAHYVUKQWSJHG-HFJQGTKSSA-N 456.420 4.485 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cccc(-c4ccncc4)c3)CC2)c2ccccc21 45498820 BBAUNXQABIGIPM-UHFFFAOYSA-N 462.575 4.094 0 1 JIAF Cc1cc([C@H](OC[C@H](O)Cn2ccnc2)c2ccncc2)c2cc(Br)ccc2n1 49089382 FYRJDJUGHLMESD-XMSQKQJNSA-N 453.340 4.064 0 1 JIAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)CN4CCCC4)CC3)c21 66252405 GNCYYLVUGXSYJS-ICSRJNTNSA-N 486.085 4.041 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(C)c(C)c3)cs2)CC1 82193127 RKEWSGOXSUJSHP-NRFANRHFSA-N 456.612 4.133 0 1 JIAF CCC[C@@H](Cn1c(=O)n(Cc2cc(Br)cc3[nH]c(=O)sc23)c2ccccc21)C(=O)O 96270255 MOWWJKLDGJIOQQ-LBPRGKRZSA-N 490.379 4.018 0 1 JIAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)NCc1ccccc1 113900042 LFUUKSBWHVKXAA-UNMCSNQZSA-N 499.995 4.444 0 1 JIAF O=S(=O)(NCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12 114602899 ZHUCAIBXMOFDCR-UHFFFAOYSA-N 453.539 4.278 0 1 JIAF CN(C)C[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 206939800 HYXXLNCSACYDRW-OAQYLSRUSA-N 488.533 4.309 0 1 JIAF C/C=C/C(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c4c(N)ncnc43)C2)C1 214221233 PZKRNTLBXVZAJZ-QHHAFSJGSA-N 467.533 4.002 0 1 JIAF COc1cccc(N(C)c2nccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)c1 261091677 DPPFTNSFKDNDRB-MHECFPHRSA-N 461.566 4.108 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261154829 PREQJRUOAUUEBV-YRISNDGFSA-N 460.525 4.106 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299879921 LLWIHOCGAFXFMX-YGHIYMHHSA-N 454.542 4.164 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586935649 FQKNKPPXFFMLSX-JTQLQIEISA-N 468.288 4.306 0 1 JIAF CCCCOc1cc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2cc1Br 587201933 DGQOTMDWTYKCQW-GOSISDBHSA-N 490.354 4.426 0 1 JIAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C[C@]32Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587369961 SFEFAWCBSONFPL-IGNJYQIWSA-N 493.556 4.278 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2cc(O)ccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587410762 ZAZREUSYJWXAHU-UUPLDMHLSA-N 471.509 4.442 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12c1ccccc1-n1c2nc2ccccc2c1=O 587587703 HKSQAYYEWWCPJD-QDPGVEIFSA-N 460.445 4.310 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)N3CCN(C)CC3)c(=O)c3ccccc23)c(O)c1 587663789 QYVQRZMANPLMPM-UHFFFAOYSA-N 491.636 4.391 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc4cn[nH]c4cc3[nH]2)cc1 587953716 PSUQFYKTDOJWCJ-GOTSBHOMSA-N 498.495 4.264 0 1 JIAF COc1ccc(NC(=O)C(C)(C)n2cc(-c3ccc(OCCN4CCCC4)cc3)cn2)cc1OC 618008011 ASSWSPHCPJXXME-UHFFFAOYSA-N 478.593 4.416 0 1 JIAF CCN(CC)c1ccc2cc([C@H]3N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)c(=O)oc2c1 962636182 PIWUIYCZZIPURU-CTNGQTDRSA-N 476.451 4.226 0 1 JIAF CC(C)OC(=O)Cn1cc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21 962669638 QBAZEJAFFBPRNZ-LEAFIULHSA-N 471.557 4.329 0 1 JIAF CCOC(=O)[C@@]1(c2ccc3ccccc3c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696052 JYXLFIXHWZNXEA-OFNKIYASSA-N 461.411 4.403 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C(=O)O)[C@H](C)CC 962991945 WAPYBVJUYPHKIE-CPJLOUKISA-N 473.953 4.341 0 1 JIAF COc1cccc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1OCCCN(C)C 963184137 QNUGAXDYSWXEDQ-OXQOHEQNSA-N 486.918 4.386 0 1 JIAF CCNC(=O)[C@@]1(c2c(-c3ccccc3)[nH]c3ccccc23)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963230170 LQLPDAVKMYRAAK-FYBSXPHGSA-N 490.563 4.362 0 1 JIAF COC(=O)[C@@]1(CC(=O)CC(C)C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963903698 DSBPWLPUIAQKPQ-IQGLISFBSA-N 461.555 4.005 0 1 JIAF COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]21C 2356404761 WJCJHJXJMPLPTI-KAXLTLSPSA-N 464.643 4.108 0 1 JIAF COCCC[C@@H]1Oc2c(cc(OC)c3cc(O)ccc23)[C@H](O)[C@@H]1[C@@H]1COc2ccc(OC)cc2[C@H]1O 2356472028 ISWQBTJHCFBGQM-UBPKPXMNSA-N 496.556 4.142 0 1 JIAF CCN(CC)CCSCC(=O)O[C@@H]1C[C@H](C)[C@H](O)[C@H](C)[C@@]23CCC(=O)[C@@H]2[C@@]1(C)[C@@H](C)CC3 2356488934 DSJJHTJTNMPLKF-XNFMBYLNSA-N 467.716 4.412 0 1 JIAF COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@H]2[C@H]3C)c1 2356628655 ADTJGVLRJYZWNG-GSZHKJKZSA-N 499.677 4.294 0 1 JIAF CCCCc1c(O)n(-c2ccc(OC)cc2)c(SCC(=O)Nc2ccc(C)cc2)nc1=O 101793440 AEBRIKUHUPZWFE-UHFFFAOYSA-N 453.564 4.329 0 3 JIAF CC(C)Oc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 1486392 NGFBYSBNSWFRFD-GOSISDBHSA-N 466.481 4.317 0 1 JIAF CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 1656494 GYNFOCMRARYTHB-FSSWDIPSSA-N 482.625 4.202 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOc2ccccc2)c1 4045385 WMTVRHWMMYMQJN-BDYUSTAISA-N 473.573 4.438 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 4045499 NDGWMUKIASPHLG-DWLFOUALSA-N 484.622 4.032 0 1 JIAF COc1cc2ncnc(N3CCN(C(=S)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OC 13474818 VJGJRBKMUAJFQF-UHFFFAOYSA-N 465.623 4.464 0 1 JIAF COc1ccccc1N1CCN(CCCSc2nc(=O)c3c([nH]2)sc2ccccc23)CC1 13761027 QPXPJDFOHGNPFF-UHFFFAOYSA-N 466.632 4.451 0 1 JIAF C/C=C1/NN(CCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)N1CCOc1ccccc1 13813261 YQHHLVOMCKOJLT-LCHOGURTSA-N 470.017 4.035 0 1 JIAF CCCCc1nn(-c2ccc(F)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832644 ZYRLMVWVLHAJAN-UHFFFAOYSA-N 469.524 4.411 0 1 JIAF CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 16042928 QENHFZIYVBWLRO-NFBKMPQASA-N 466.379 4.415 0 1 JIAF biogenic Cn1nc(-c2ccco2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccccn1)Cc1ccccn1 20462756 DFILGJZMVGVZKT-GPUOULLFSA-N 468.605 4.350 0 1 JIAF biogenic CCOc1ccc2nc(NC(=O)CS(=O)(=O)Nc3nc4ccc(OCC)cc4s3)sc2c1 29476855 CKSSDUAIYNFDCB-UHFFFAOYSA-N 492.604 4.084 0 1 JIAF O=C(c1cc2ccccc2oc1=O)N1N=C(O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 45319476 ZVXPKTBLTDUMID-MXXWWZHRSA-N 462.461 4.170 0 1 JIAF CN(C)C(=O)c1ccc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)cc1 49037263 YHHXQBNEOPDJIV-UHFFFAOYSA-N 470.529 4.413 0 1 JIAF Cc1cc(N2CCN(C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)[C@@H](C)CC2=O 66262575 NFWRARMIHODAKJ-IBGZPJMESA-N 463.603 4.070 0 1 JIAF O=c1c(Br)c(OCc2ccc(F)cc2F)cc(CO)n1-c1c(F)cccc1F 72171954 DGKNVUBVVYMFQC-UHFFFAOYSA-N 458.205 4.228 0 1 JIAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCCOC)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143644 FBUNWYHZQPBLTI-ROUUACIJSA-N 486.613 4.269 0 1 JIAF COc1ccc(-c2nnc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)s2)cc1 84672484 FIAYZHOGRGVADF-GOSISDBHSA-N 493.010 4.049 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2 95699882 KBAXATUKCMCJRY-FYQCMVGJSA-N 489.616 4.109 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@@H]1CN(C)C 95834144 AMTCSDPGESNBEJ-MPCDZSKCSA-N 490.604 4.266 0 1 JIAF COC(=O)c1c(CNC(=O)c2cccc(F)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170230 YHHYYVDJSQXZFA-UHFFFAOYSA-N 464.880 4.500 0 1 JIAF COc1cccc(Cc2cc(-c3ccc(F)cc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1 96271800 LITVUNWCYHVEEV-UHFFFAOYSA-N 461.468 4.427 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](Nc1ccccc1)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1 96909685 JYLFAMSMCZCKBA-XZOQPEGZSA-N 453.550 4.484 0 1 JIAF CC(=O)O[C@@H]1[C@H]2CO[C@H]([C@H](C)CCC[C@@H](C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@H]43)O[C@H](O2)[C@H](O)[C@H]1O 137065412 UNPUXBUKESCWCN-NRTPGWCVSA-N 492.653 4.119 0 1 JIAF COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)c1 166742286 ZBJLXYVRAUPLHB-UHFFFAOYSA-N 486.572 4.214 0 1 JIAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](O)[C@H](C)[C@H](C)[C@H]2OC(C)=O 238780157 KLLXSJCDMUHQDV-IMFRQORCSA-N 476.522 4.026 0 1 JIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@H]3C[C@@H](S(=O)(=O)Oc4ccccc4)[C@H]2O3)cc1 299806075 BDOLQLZJHKZQEW-TZBSWOFLSA-N 450.512 4.260 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)CC1 586951999 GIOCZDAPYJKNFJ-UHFFFAOYSA-N 458.422 4.279 0 1 JIAF O=C(Nc1nc(Cc2nc3c(Br)cnc(Cl)c3[nH]2)cs1)c1cccc(O)c1 587019941 TXXCSVIMXFXWBK-UHFFFAOYSA-N 464.732 4.379 0 1 JIAF COC(=O)c1ccc2nc([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1OC 587030241 BUWNOGUCXBXATK-KSSSLANASA-N 458.565 4.485 0 1 JIAF CCOC(=O)Cc1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 587092049 QVQYMFXWVVJHEZ-UHFFFAOYSA-N 485.503 4.474 0 1 JIAF O=S(=O)(c1ccc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2c1)N1CCOCC1 587126250 WAPDTPFKXWVUGQ-FPYGCLRLSA-N 469.510 4.366 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1[nH]c(C)c(C(=O)OCC)c1C)CC2=O 587484360 NTBXRBUOYBBLQG-VWLOTQADSA-N 457.523 4.280 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1ccc3c(c1)NC(=O)CO3)(c1ccccc1C(=O)O)CC2=O 587486800 UJRQISMKENIVPD-HHHXNRCGSA-N 473.481 4.283 0 1 JIAF O=C(O)c1cn(CCOc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2Cl)nn1 587502803 FIFINRCTTTUZLS-QFIPXVFZSA-N 467.909 4.294 0 1 JIAF C[C@@H](Cn1cc(Br)cn1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657548 XJKZNCSNXZVSBU-ZDUSSCGKSA-N 455.287 4.138 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c(=O)c3ccccc23)c(O)c1 587664241 CSOZZABOQHMGNE-INIZCTEOSA-N 480.565 4.169 0 1 JIAF CCOc1ccc(-c2nn(C(=S)NCCN3CCCCC3)c(=O)c3ccccc23)cc1OCC 587670520 LCHAAHDLZPEALM-UHFFFAOYSA-N 480.634 4.069 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCO)cc2Br)N1 587680202 UAOGKJKAIKZPJO-XTZNXHDOSA-N 459.153 4.345 0 1 JIAF c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@@H]3c3c(N4CCOCC4)nc4ccccn34)C2)cc1 962646466 UQZAJDWZQACJOP-RPLLCQBOSA-N 465.601 4.007 0 1 JIAF C[C@H](Oc1cccc(C(F)(F)F)c1)[C@@]1(/C=C/N(C)C)N[C@H](C(=O)O)Cc2cccc(F)c21 962916462 DWZQBBMBGWGPDM-HYGCYYNUSA-N 452.448 4.182 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1F 963067741 RSDSHBSBGGLURJ-JXQFQVJHSA-N 484.524 4.402 0 1 JIAF CCc1ccc([C@@]2(c3ncco3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963142915 LQGGBYOWIUBLLA-SBUREZEXSA-N 455.536 4.232 0 1 JIAF COc1cc2c(cc1OC)[C@](c1ccncc1)(c1ccc(N)cc1)N(C(=O)c1ccccc1N)CC2 963144296 RTOUZBPKVJRVNF-GDLZYMKVSA-N 480.568 4.254 0 1 JIAF O=C(N[C@@H]1CCCc2ccccc21)C1CCN(C2=CN3[C@H](C=C2)NN[C@H]3c2ccc(Cl)cc2)CC1 1772590729 RHZUQRQEDHOMCD-ZONZVBGPSA-N 490.051 4.392 0 1 JIAF Cc1nc2c(-c3cnc[nH]3)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C 1772645332 RHNMDCDXJHDXEU-UHFFFAOYSA-N 457.460 4.335 0 1 JIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCC3(CC2)OCCO3)cc1F 1772656420 AHSYZDMXZZIITC-UHFFFAOYSA-N 461.968 4.082 0 1 JIAF COc1cc(C2=NN(C(N)=O)[C@H](c3cn(C)c4ccc(Br)cc34)C2)cc(OC)c1OC 1857565311 VXVPONPOKFOSGS-SFHVURJKSA-N 487.354 4.196 0 1 JIAF CCOc1ccc(NC(=O)CCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1 1857595181 IVSAQZMZALPBKI-SFHVURJKSA-N 451.523 4.212 0 1 JIAF C[C@@H]1CC=C2C(CO)(CO)CCC[C@]2(C)[C@H]1CC[C@@H](CCO)COC(=O)C=Cc1ccc(O)cc1 2356617895 WKYXCYBYTMQMJO-IBFWWDTPSA-N 486.649 4.471 0 1 JIAF C[C@@H]1CC=C2C(CO)(CO)CCC[C@]2(C)[C@@H]1CC[C@@H](CCO)COC(=O)C=Cc1ccc(O)cc1 2356617896 WKYXCYBYTMQMJO-YZDMAOCNSA-N 486.649 4.471 0 1 JIAF Cc1nc(C=C[C@@H]2CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 2356726280 SZLNOQJINZWMEH-ILNIPMIGSA-N 463.640 4.486 0 1 JIAF Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCC3=CCCCC3)cc12 4035435 FRDGCBAVAJHZEZ-UHFFFAOYSA-N 463.626 4.020 0 3 JIAF COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC 100547380 OQZYZUJJBKGCEI-UHFFFAOYSA-N 496.567 4.459 0 3 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2 9407541 SNZALEIKMWZAME-UHFFFAOYSA-N 452.601 4.097 0 1 JIAF CCCCc1nc2c(C(N)=O)cccc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13828053 KKTYSKIKXRYUFD-UHFFFAOYSA-N 451.534 4.373 0 1 JIAF COc1ccccc1CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)C1=O 15955474 DDDCKYOFPFSPLA-QDPGVEIFSA-N 481.552 4.070 0 1 JIAF biogenic CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC 26011394 HJJSQZRYWGXDPY-MRXNPFEDSA-N 480.392 4.234 0 1 JIAF O=C(O)CCc1ccccc1C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCc2ccccc2)co1 29213519 AXLHXZFESBJRKM-KBQHCZQWSA-N 474.557 4.168 0 1 JIAF O=C1CC2(CCN(C(=O)c3ccccn3)CC2)Oc2c(Br)cc(Br)cc21 39225989 GOHRJCUEUYMWKF-UHFFFAOYSA-N 480.156 4.247 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2OC[C@@H](C)NC[C@H]1C 95688175 VSNOTZHHPOMKDC-XCGNWRKASA-N 474.989 4.078 0 1 JIAF C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)c(Cl)c2)n1)C1CCCCC1 95755308 CFIVOIDZOCIZRJ-OAHLLOKOSA-N 493.439 4.256 0 1 JIAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@H]34)cc2)c1 95875796 UCYIGQFVGGCNHQ-DGWZTRNLSA-N 498.670 4.037 0 1 JIAF COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21 96929143 OATMDFWZHHIKAF-UHFFFAOYSA-N 465.303 4.364 0 1 JIAF Cc1cccnc1-c1cc(N2CCC(C(=O)N[C@H]3CCOC4(CCN(C)CC4)C3)CC2)ncc1Cl 142125445 HMKFHYPEBGCRRL-NRFANRHFSA-N 498.071 4.081 0 1 JIAF C[C@@H](Cc1n[nH]c(=O)c2c1CCCC2)c1ccc(F)c(-c2cccc(C(=O)N3CCOCC3)c2)c1 143788790 DPJYSDXBMOGMIL-SFHVURJKSA-N 475.564 4.273 0 1 JIAF CN(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)NCc5ccc(F)cc5)c4)c3c2)n[nH]1 166673900 JWEOKGMMMYYSLC-UHFFFAOYSA-N 469.524 4.146 0 1 JIAF CCCC[C@@H]1O[P@](=O)(OC[C@@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 169371774 JGMQXPSFUSTZBV-ACTOLUSZSA-N 482.857 4.417 0 1 JIAF COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1C 200018610 NOGILCBALCKFRT-MRXNPFEDSA-N 464.591 4.191 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(C(=O)c5ccccc5)C4)cc23)ccn1 200810280 WCNBWIPRXSQEHM-IDISGSTGSA-N 454.530 4.220 0 1 JIAF CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3cccnc3F)cc12 203800912 IXOOHWPMALLLJD-SANMLTNESA-N 484.466 4.010 0 1 JIAF CC(C)Oc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CNCC[C@H]4c4ccccc4)cc23)ccn1 205027104 WKRDROMNWAJXCR-XUZZJYLKSA-N 455.562 4.288 0 1 JIAF COC(=O)N1CCC(c2cnc3c(N4CCOC[C@@H]4C)cc(-c4ccc5[nH]ccc5c4)nn23)CC1 208380212 MAIIPTIZHDHOIM-KRWDZBQOSA-N 474.565 4.049 0 1 JIAF COCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C)CCC(F)(F)CC2)cc1F 216240933 KHLPZXQQNVTQBF-UHFFFAOYSA-N 463.518 4.004 0 1 JIAF O=c1sc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc2n1CCN1CCCC1 299866574 PAWZQICQEONRNA-UHFFFAOYSA-N 453.589 4.113 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1 299876851 GJCFTRSLTOPXHQ-KXLLWLFFSA-N 457.523 4.109 0 1 JIAF COc1ccc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cc1 473084255 REKSZTABTIWBLM-SGANQWHYSA-N 496.539 4.226 0 1 JIAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3[C@H](O)[C@]21C 504285184 ACXRFOZINXTJCC-PGSZWAPMSA-N 478.555 4.112 0 1 JIAF biogenic CN(C)S(=O)(=O)c1ccc(-c2nc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3[nH]2)o1 586931543 XROFBLKAZTUDNZ-UHFFFAOYSA-N 496.442 4.483 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(C(F)(F)F)ncc2[nH]1 586977464 GWIZZWMKTBJEPM-VIFPVBQESA-N 480.082 4.450 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)cc1)[C@@H](C2)C3=O 587442781 LSHBWVVNQHWGFF-DFBJGRDBSA-N 476.481 4.429 0 1 JIAF COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517587 QCMGIILHOCFNQM-WUFINQPMSA-N 499.604 4.439 0 1 JIAF Cc1cccn2c(=O)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3C[C@H](C)O[C@@H](C)C3)nc12 587527337 SZSFLBHEWNYHCI-BSRJHKFKSA-N 473.573 4.202 0 1 JIAF Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1O[C@@H]1[C@H]2[C@H]1C(=O)O 653830253 YQVJDUNPTRCCKN-UYMRTCKISA-N 479.617 4.166 0 1 JIAF CCOC(=O)CC[C@]1(c2cc(F)ccc2F)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962629994 IYKBPOXOVZPAFK-HRAATJIYSA-N 473.394 4.049 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1c(N)oc3ccc(Br)cc3c1=O)N(C)[C@H](C)C2 962634774 LNDAXSHTIFCLJO-NSPYISDASA-N 459.340 4.121 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12C(=O)C[C@@H](C)[C@H]2C 962984993 GVZJJJPCVIWJTC-COLOXBMXSA-N 469.965 4.455 0 1 JIAF CC(=O)[C@@H]1C(=O)CCC[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963022518 PTPQLQZZGDHHKT-UNIVCBNLSA-N 478.932 4.127 0 1 JIAF COc1ccc([C@@H]2Oc3c(ccc(OC)c3OC)[C@]3(NCCc4c3sc(C)c4C)C2=O)cc1 963032810 VMVSCGYQQVRBKD-LVXARBLLSA-N 465.571 4.483 0 1 JIAF CCOC(=O)C[C@]1([C@H](C)CC)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963151775 HGTIKMGJMIYDQX-QUGAMOGWSA-N 454.567 4.179 0 1 JIAF COc1cccc(C2=C[C@@]3(N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c3cc(O)ccc3O2)c1 963224343 BRRGSPUDNCKAOF-UFHPHHKVSA-N 466.493 4.225 0 1 JIAF O=C(N[C@@H]1CC(CF)(CF)Oc2cc(F)ccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1 1772578334 ILIVMFBUBOLGDH-OAHLLOKOSA-N 455.379 4.497 0 1 JIAF Nc1ccccc1NC(=O)CCCCCN(CC(=O)NC1CCCCC1)C(=O)c1ccccc1 1857562859 RRNIVHIUPWXEQA-UHFFFAOYSA-N 464.610 4.359 0 1 JIAF COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1OC 1857617778 IPRGWYNVQSWAJM-UHFFFAOYSA-N 468.557 4.369 0 1 JIAF Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)c2cc(Br)ccc2OC(C)C)cc1 1857758744 YWFJTXPZFRARDN-AWEZNQCLSA-N 455.374 4.294 0 1 JIAF COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)O)nn1CC(C)C 1911573038 PHWLRUWQFPDCSZ-FQEVSTJZSA-N 479.577 4.429 0 1 JIAF CC(C)[C@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2OC(=O)C(Cl)=Cc1ccccc1 2356436979 CEKHKHUEAISXDF-FYUWSQGLSA-N 476.997 4.332 0 1 JIAF COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N 8386474 QWMXMGMTHNMWGS-GOTSBHOMSA-N 473.916 4.113 0 3 JIAF COc1cc(O)c([C@@H](CC(=O)N2CCC[C@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661428 DTWPOSZKXXBJEQ-LPHOPBHVSA-N 473.566 4.216 0 3 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C(CC[C@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@]1(C)C2=O 100067673 XLRKFSDSKCYZBE-WEEYHJMHSA-N 466.530 4.284 0 3 JIAF in-vitro O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4055093 VZXQGTZVQYEOTA-NOZRDPDXSA-N 463.965 4.033 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076263 SGQRCNCJCOTFNN-OHSXHVKISA-N 473.573 4.093 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCC(C)(C)CO 4080152 BRQPOUDRJMPWIN-ICSRJNTNSA-N 495.801 4.338 0 1 JIAF CCOc1cccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCCN2CCCC2=O)c1 4310720 RTRAWGHZHZHVPE-UHFFFAOYSA-N 451.498 4.289 0 1 JIAF COc1cccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1 13529324 UQZZDTTUUIAATR-RUZDIDTESA-N 474.601 4.073 0 1 JIAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@@H](c2cc(OC)c(O)c(OC)c2)[C@@H](CO)O4)cc1 14884972 SNQTUOYUOKUVTK-RDGATRHJSA-N 492.480 4.065 0 1 JIAF biogenic CS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3ccccc3)c3cccc(F)c3)CC2)cc1 28365785 AVKQBZLJVGNTGC-MUUNZHRXSA-N 496.648 4.063 0 1 JIAF COc1cccc2c1CC[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@H]21 36216411 PJUNYVKXGHDWBR-UTKZUKDTSA-N 475.614 4.355 0 1 JIAF COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NC5CC5)c4)c3n2)cc(OC)c1OC 36348764 WOEBVFDYFYVZRG-UHFFFAOYSA-N 473.533 4.011 0 1 JIAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)CCC[C@@]21C 38791753 RIOFNTIVOWMLCP-YVWJKCOGSA-N 480.711 4.316 0 1 JIAF O=c1c2ccccc2c(Cc2nnc(-c3ccc(Cl)nc3)o2)nn1Cc1cnc(Cl)s1 64453888 CHZZWRKKHLPXHT-UHFFFAOYSA-N 471.329 4.244 0 1 JIAF COc1cccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 73168216 MZODASKKTKAXBF-RUZDIDTESA-N 492.591 4.212 0 1 JIAF C[C@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2CCCN1CCCC1=O)c1ccccc1 82187885 QVXPUBDYOXPTRM-LJQANCHMSA-N 470.577 4.427 0 1 JIAF COc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1 95678234 HIZAXMBYTZOIAT-GSDHBNRESA-N 487.556 4.197 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@H](CO)N3C)cc1 95877637 KOVMOJPETKWACI-SSEPRJSISA-N 472.541 4.105 0 1 JIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@@H]3C[C@H](S(=O)(=O)Oc4ccccc4)[C@@H]2O3)cc1 101079119 BDOLQLZJHKZQEW-HWBMXIPRSA-N 450.512 4.260 0 1 JIAF Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1 139959257 AEOHAODZUOCKHN-KRWDZBQOSA-N 491.474 4.118 0 1 JIAF Cc1cc(Nc2ncc(F)c(C)n2)cc(-c2cnc([C@](O)(CO)C3CCC(C(=O)O)CC3)s2)c1 144619783 NGTDTLVCPZGNBK-NZPMRTKLSA-N 486.569 4.171 0 1 JIAF CC(C)COC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 169698266 WMHNSQYAZZPZMR-UHFFFAOYSA-N 474.612 4.341 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4cc(F)c(Cl)c(F)c4)O2)C3=O)cn1 205745070 QOPCXWBRHZVEQH-SZFUDVHCSA-N 488.922 4.039 0 1 JIAF O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)o1 220768201 OHINXHLFKNAQMY-UHFFFAOYSA-N 494.498 4.441 0 1 JIAF C[C@H](NC(=O)N1CCC1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261181536 WFHRUGIXXZVKDV-KPLVRAHFSA-N 472.536 4.250 0 1 JIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1OC 299882438 PTDNBHHXDZDTDR-ZAAXVRCTSA-N 481.774 4.090 0 1 JIAF CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(Cc1ccccc1)CC2 473134812 IIRWXQAVENQCMZ-UHFFFAOYSA-N 457.502 4.287 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cccc(C(F)(F)F)c3[nH]2)cc1 586952608 JQBAGHDOPYJPEC-KRWDZBQOSA-N 498.527 4.434 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cnc(C(F)(F)F)[nH]c-4n3)CC2)cc1 586955894 YRCSRDVVJDKOPQ-UHFFFAOYSA-N 453.490 4.015 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1 587035239 OFMMPYRAYGFBLM-HXUWFJFHSA-N 455.561 4.290 0 1 JIAF O=c1cccc(-c2nc3ncc(I)cc3[nH]2)n1CCOc1ccccc1Cl 587064838 WBIKOCJEMKDQMQ-UHFFFAOYSA-N 492.704 4.124 0 1 JIAF Cc1cncc2nc(-c3cc(I)ccc3I)[nH]c12 587179378 VXJXVOPQGZVWKI-UHFFFAOYSA-N 461.044 4.143 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509094 WEBROWYGEARNRL-MHECFPHRSA-N 479.520 4.335 0 1 JIAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587718236 YWYZIQVWLOPFOA-MLCYQJTMSA-N 461.253 4.343 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)N1C(=O)OC(C)(C)C 587776666 XVZRSGIYWYBJRL-JTCRJMERSA-N 497.405 4.279 0 1 JIAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OCc1ccccc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587799149 ANVIUHSMPGLXJJ-JHNFZEFCSA-N 490.369 4.260 0 1 JIAF COc1cccc(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 587930042 FYOPHUJONONGHK-UHFFFAOYSA-N 480.507 4.085 0 1 JIAF CN1CCN(c2ccc(-n3c(O)ccc3OCCc3ccccc3)cc2Br)CC1 587937515 SLBZBSFPZVAXKF-UHFFFAOYSA-N 456.384 4.319 0 1 JIAF CCCCN1C(=O)N[C@H](O)[C@H](C2=Nc3ccccc3S[C@@H](c3cc(OC)ccc3OC)C2)C1=O 618016761 XHWWMBIKCFRQCP-XPWALMASSA-N 483.590 4.300 0 1 JIAF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(C)c1OCC(=O)NC(C)(C)C 962637351 RPTDPQLQYUDKQE-LAUBAEHRSA-N 494.510 4.184 0 1 JIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@]1(CCC(=O)Nc3ccccc31)N2C(=O)OC(C)(C)C 962704642 HFIRIRAURPPHGW-SXOMAYOGSA-N 480.536 4.453 0 1 JIAF COc1ccc([C@]2(c3cccc(C)n3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1OC 962731284 RIKKXVFRJZXTSY-DVECYGJZSA-N 456.464 4.345 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)[C@H](C)N(C(=O)N(C)C)CC2 1772607150 PZGMGSSLOFKXMB-INIZCTEOSA-N 488.583 4.224 0 1 JIAF CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)cc3c2[nH]c2ccccc23)cc1 1857579786 FPLIHMSIZPYTQL-UHFFFAOYSA-N 469.544 4.257 0 1 JIAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857591814 QMYDDJGIHOSPDO-UHFFFAOYSA-N 498.914 4.445 0 1 JIAF CC(C)OCCN=c1[nH]c2c(s1)C=Cc1cc(Cl)ccc1[C@@H]2c1cn(C)c(=O)nc1S 1857637252 GQQXEPNEVVFPML-GOSISDBHSA-N 475.039 4.102 0 1 JIAF O=C(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NCc1ccc(Cl)cc1 1857766859 BGLKHWDFVMJRAH-CVQXOBEKSA-N 470.956 4.239 0 1 JIAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NCC2CCCCC2)C[C@H]1O 2356595240 YOTAAWFLTAJULQ-MYDTUXCISA-N 463.544 4.233 0 1 JIAF COc1ccc(-n2cc(CN3C(=O)[C@@](O)(c4cn(C)c5ccccc45)c4c(Cl)cccc43)nn2)cc1 205213578 RBNGZXDBEODTHF-HHHXNRCGSA-N 499.958 4.204 0 3 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)cc(OC)c1 4045895 FGBPLFPJQYMKBQ-XNMGPUDCSA-N 473.573 4.221 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4081378 WWWIPNYZWVQNOC-AKFKNWHVSA-N 461.949 4.370 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cccc3ccccc23)C1 4208461 CSIYJQGWXFBKLK-ZWSUVBHBSA-N 461.949 4.322 0 1 JIAF COc1c(Br)cc(Br)cc1COC[C@H](c1ccccc1)N1CCNCC1 22926808 SSSMQSQCNAOVLJ-LJQANCHMSA-N 484.232 4.383 0 1 JIAF CCCCCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 28714010 DOCFAXMNRBCGDH-UHFFFAOYSA-N 460.066 4.394 0 1 JIAF CCCN1CCN(C(=O)OC[C@@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 28880202 IUSSQNDJHZUQPS-NRFANRHFSA-N 492.041 4.014 0 1 JIAF O=C1C=CC[C@H]([C@H](O)[C@@H](c2ccccc2)c2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccccc2)O3)O1 40872943 NVXSIKNLZGNCDG-XLQFRCBESA-N 472.493 4.169 0 1 JIAF biogenic,in-vitro CC[C@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)c1ccccc1 40914966 JFVKHSZMAXYNAF-ZBVVHHPNSA-N 464.436 4.384 0 1 JIAF NS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c2ccccc21 40955880 RMCBIFCAUXHOHB-UHFFFAOYSA-N 478.574 4.068 0 1 JIAF Cc1ccc2c(OCCN3CCC(Cc4cccc(N(C)S(C)(=O)=O)c4)CC3)cccc2n1 40972359 BRKQFOZQLBPTGJ-UHFFFAOYSA-N 467.635 4.273 0 1 JIAF CCOC(=O)c1cnn(-c2nc(-c3ccccc3)nc3c2[C@@H]2CCCN2C(=O)N3c2ccccc2)c1N 45286862 URYWVCHFQHCNCM-FQEVSTJZSA-N 495.543 4.497 0 1 JIAF COc1cc(OC)c(Cl)c(-c2ccc(C(=O)/N=c3\[nH]cc(CN(C)C)[nH]3)c3ncccc23)c1F 68152916 AILPSTKPMGDNML-UHFFFAOYSA-N 483.931 4.170 0 1 JIAF COc1ccccc1N1CCN(C[C@H](F)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1 71317969 DXTFDOIEUMNMMV-HSZRJFAPSA-N 462.569 4.037 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95688545 JEYMQXVPUHGLIB-MFEFFIJZSA-N 489.016 4.420 0 1 JIAF CCNC(=O)N1CCc2cc(-c3csc(NC(=O)c4cc(OC)cc(OC)c4)n3)ccc21 95755321 MMQXYOUNCBKSOO-UHFFFAOYSA-N 452.536 4.172 0 1 JIAF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1)C(Nc1cc(Cl)nc(Cl)n1)=NC2 96172400 WJUQKOQLHPAWKY-CZUORRHYSA-N 457.365 4.264 0 1 JIAF O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN([C@H]1C[C@@H]3CC[C@@H]1C3)C2=O)c1ccccc1 100800659 OLCMBTIIEDTKEY-JLGINSKQSA-N 478.552 4.190 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 100829787 LLFIMDUWAVPJEJ-GHKYCFQDSA-N 464.687 4.419 0 1 JIAF endogenous,in-man Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(C[C@@H](O)c5ccccc5F)C4)cc23)ccn1 147813726 NCNKCVSQZMOPBK-CJFMBICVSA-N 473.552 4.000 0 1 JIAF COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 166662032 WZBNRUOHYTUESD-UHFFFAOYSA-N 456.546 4.205 0 1 JIAF CNc1nc(Nc2cc(OC)c(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2Cl)ncc1C(F)(F)F 169705165 ZXWQHKAOMQHDMA-GHMZBOCLSA-N 473.883 4.192 0 1 JIAF O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 169711110 CQUFCEROSHHDTD-WWNPGLIZSA-N 454.611 4.483 0 1 JIAF Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 222803206 VRYKCDADDIVMLC-INIZCTEOSA-N 450.438 4.269 0 1 JIAF in-vitro CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Br)c(Br)cc3[nH]2)cc1 586925671 IRVINCOPFDWPAE-UHFFFAOYSA-N 486.185 4.307 0 1 JIAF Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(S(=O)(=O)N(C)C)ccc2[nH]1 586981439 PCNMVIZPISSLCE-UHFFFAOYSA-N 459.369 4.342 0 1 JIAF CN(Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170886 UOHQVCIWOGMKEV-UHFFFAOYSA-N 482.253 4.184 0 1 JIAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@H]2C1 587386238 HVWULVHXFUCJNK-VYDDMXEYSA-N 466.578 4.033 0 1 JIAF CC(C)(C)OC(=O)NC[C@]1(Cc2ccncc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573899 VDPIZBAKNOISAC-LVXARBLLSA-N 462.502 4.255 0 1 JIAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587575213 DPHXZJUKOBRVDH-OZXSUGGESA-N 499.475 4.459 0 1 JIAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCN1CCOCC1 587591654 FXDHUQMEFLCHDJ-LSYYVWMOSA-N 491.540 4.205 0 1 JIAF C[C@@]1(c2ccc(OCC(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595985 QOLAYSISXJPZPQ-SQHAQQRYSA-N 459.498 4.270 0 1 JIAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607081 FQGSHKOPHDDPTG-AZSVPQILSA-N 460.482 4.360 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3c(c2)CCC(=O)N3)N1 587792289 HSSLZUDFAFSROM-AMXDTQDGSA-N 461.331 4.116 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 587869113 BPHNCBBSXVNGQF-UHFFFAOYSA-N 491.429 4.360 0 1 JIAF CCOC(=O)[C@]1([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)NCCc2cc(-c3ccccc3)ccc21 962661744 AMFSQGQGWBDUEG-LXFBAYGMSA-N 478.589 4.084 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(O)cc2I)N1 963190906 YJJHFRKCZONMSV-DOMZBBRYSA-N 497.638 4.357 0 1 JIAF O=C(N[C@@H]1C[C@@H](c2ccccc2)Cc2cccnc21)c1cnc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 1772603880 AWNPJVVXALCZPP-HOZBAXTGSA-N 487.563 4.061 0 1 JIAF CC(C)(C)n1nc(CN2Cc3ccccc3S2(=O)=O)cc1-c1ccc(C2CCNCC2)cc1 1772609973 AOPHJLXVCLRNSP-UHFFFAOYSA-N 464.635 4.477 0 1 JIAF O=C(c1c2c(nn1-c1ccc(F)cc1)CC[C@@H](NCc1ccc(F)cc1)C2)N1CCCCC1 1857547509 SMVFIZSERNBAJQ-OAQYLSRUSA-N 450.533 4.424 0 1 JIAF CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCN2CCCN(C)CC2)cc1 1857767872 QQBSAKOOQMBQDZ-UHFFFAOYSA-N 497.709 4.143 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OCC=Cc4ccccc4)[C@@]12C)C(C)(C)O3 2356336021 GSNXGUOJUUWZMV-CKLJHGIJSA-N 486.605 4.067 0 1 JIAF CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccc(C(C)=O)cc3)cnc12 61906566 NLYYCXUFNGGFMC-UHFFFAOYSA-N 483.572 4.121 0 3 JIAF COc1ccc([C@@H]2CC(c3ccccc3Br)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958750 NJRARRJQJCIVJC-QFIPXVFZSA-N 486.391 4.461 0 3 JIAF CC(C)C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958123 ZPWTYSSPTZZLCS-QFQXNSOFSA-N 462.525 4.396 0 1 JIAF biogenic COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)cc1OC 16043001 FWMJRHTXZIXOPB-LXFBAYGMSA-N 481.552 4.070 0 1 JIAF biogenic CC(C)COC(=O)CNC(=O)[C@H](Cc1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1 38454583 MQZOZIODQPLFRF-KNAJXNNHSA-N 480.649 4.166 0 1 JIAF OC[C@@]1(CCCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H](O5)[C@@H]1O 40368871 ONHZVISJAPERIM-FTCFYWFHSA-N 489.656 4.204 0 1 JIAF CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)C[C@H]3CC(=O)NN=C43)c(-c3ccncc3)[nH]2)cc1 64426633 QMNCJZJFNLUSIZ-QFIPXVFZSA-N 492.583 4.142 0 1 JIAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCC(=O)N1CCCC1 64539282 XBITVLHBWSGDNK-UHFFFAOYSA-N 467.570 4.444 0 1 JIAF Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NCCN(Cc2ccccc2)C(C)C)cc1 66124095 XRYQHWCMOMEZGF-UHFFFAOYSA-N 479.646 4.114 0 1 JIAF CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)(F)C4)n3)cc2)C1=O 72124709 PBYYLENAEMOPPE-UHFFFAOYSA-N 456.537 4.400 0 1 JIAF O=C1CCCN1CCCn1c(-c2ccsc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185683 HNVCXDRMYUZFBD-UHFFFAOYSA-N 450.543 4.319 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4CC[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100678777 JFNSTQOJRFLZLL-PQZIIDKGSA-N 487.566 4.051 0 1 JIAF C/C=C(\C(C)C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937015 DXUFRIYNOOTWEO-STWSTJFBSA-N 476.698 4.116 0 1 JIAF endogenous,in-man COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@@H]1c1ccccn1)CC2 144885810 RABZYFCXJPLZHE-FPOVZHCZSA-N 460.505 4.212 0 1 JIAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2 148227436 QOFFYGYMGQNDHC-UHFFFAOYSA-N 461.884 4.177 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3nccs3)cc2)[C@H]1c1ccccc1OCCO 169695006 MQRJXZJKZGQVCQ-RTWAWAEBSA-N 478.570 4.070 0 1 JIAF COCCc1ccnc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1 223123382 IIDRMKULCOPTDM-UHFFFAOYSA-N 483.514 4.497 0 1 JIAF COc1ccc2ncc(=O)n(CCN3CCC(c4nc5cc(Cl)c(C)cc5[nH]4)CC3)c2c1 299832137 LBLVCIZJLJIJHE-UHFFFAOYSA-N 451.958 4.123 0 1 JIAF CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2 299847157 XWMKZWFBKLJGKQ-NUNSKJLSSA-N 498.664 4.408 0 1 JIAF CS(=O)(=O)c1ccccc1C(=O)NCC1(c2ccc(C(F)(F)F)nc2)CCC(F)(F)CC1 473197520 ABDWVSCWZFDJSY-UHFFFAOYSA-N 476.467 4.381 0 1 JIAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(Br)c(OCc4ccccc4)cc3[nH]2)o1 586931871 NQRUHYUWMDEMIY-UHFFFAOYSA-N 476.352 4.415 0 1 JIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Br)cc(F)c2[nH]1 586953424 ODTFYCDFKUQBEL-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF COc1cc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2cc1F 586978599 YGPGPBCAILWBLA-NSHDSACASA-N 459.113 4.184 0 1 JIAF COc1cc(OC)c(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1OC 586993705 ZFCUJEAXJKSGJX-UHFFFAOYSA-N 471.465 4.472 0 1 JIAF O=C(O)c1cc(Br)cc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc12 587000114 MGFNIKGYGSWUAA-UHFFFAOYSA-N 480.068 4.265 0 1 JIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cnc(C(F)(F)F)[nH]c-4n3)o2)c1 587158303 WGDCICARDNECOY-UHFFFAOYSA-N 457.185 4.060 0 1 JIAF CC1=C(c2ccc3nc(-c4ccc(NC(=O)Cc5ccccc5C)cc4O)[nH]c3c2)NNC(=O)C1 587240403 JOYSWIAIDHMISY-UHFFFAOYSA-N 467.529 4.181 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)[C@H](CC)[C@H]1C(=O)OC)CC2=O 587479505 UEKCJKDADDNUPD-HUJREVKFSA-N 461.555 4.257 0 1 JIAF Cn1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc(Br)c1Br 587548167 SPCXCPHJJUVWIN-WFASDCNBSA-N 480.112 4.354 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(N2CCN(CC(F)(F)F)CC2)s1 587550999 WYBCFLNFJNPAGC-WIYYLYMNSA-N 491.491 4.236 0 1 JIAF CC(C)(C)OC(=O)C[C@H]1C[C@@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)OC(C)(C)O1 587609199 MWKSVROFPLQEIM-RBGVZINVSA-N 470.518 4.364 0 1 JIAF COC(=O)c1c(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)sc2c1CCC2 587616718 FYSQRMVDZWEBCP-RLWLMLJZSA-N 493.537 4.478 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1ccccc1)Oc1cc(O)cc(O)c12 587619576 YFLXJUFAUORRGL-AQHOXQCLSA-N 482.444 4.363 0 1 JIAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccc(OC(F)F)cc1 587622524 OSMGPZOJEKFTRS-UHFFFAOYSA-N 464.222 4.426 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCN2CCC(N)CC2)(c2ccc(Cl)nc2)N1 587707167 UMCSURLSBPXDIT-FPTDNZKUSA-N 481.841 4.228 0 1 JIAF CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccccc1F 587730133 WUPSEGFFUUODAC-FIKIJFGZSA-N 462.294 4.321 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 587841178 QJHWUOWYBGAOOJ-BIBXISHDSA-N 465.344 4.119 0 1 JIAF Cc1cc(Nc2cccc(C(=O)N3CC[C@@]4(CN(Cc5ccccc5)C(=O)O4)C3)c2)nc(C)n1 618016858 GKTLCOAINCKROI-SANMLTNESA-N 457.534 4.074 0 1 JIAF COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cn2c(C)c(CC(=O)O)c3ccc(C)nc32)c1 653739136 DYQNOOCPBCWNGT-UHFFFAOYSA-N 482.533 4.309 0 1 JIAF CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)CCc2cc(C3(C(F)(F)F)N=N3)ccc21 653739179 SIDIZJFULUPVLJ-SFHVURJKSA-N 483.450 4.154 0 1 JIAF C[C@]1(CC(=O)Nc2ccccc2Br)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962657499 BVDKTVVMAKQILR-ZEQRLZLVSA-N 482.378 4.340 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](CC1CC1)[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962719275 SWFJSUXXNVBUGP-JBBXEZCESA-N 460.468 4.426 0 1 JIAF COC(=O)C[C@H]1N(C(=O)OC(C)(C)C)CC[C@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962962329 UXGNDNYPXXIAFZ-KOSHJBKYSA-N 498.542 4.125 0 1 JIAF Cc1ccc(C)c([C@]2(c3cccc(S(C)(=O)=O)c3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963028766 PEOYSCZRKXUGEJ-XHCCPWGMSA-N 460.599 4.052 0 1 JIAF CC(C)(C)c1ccc([C@]2(C[C@@H](NCc3ccco3)C(=O)O)NCCc3c(C(=O)O)cccc32)cc1 963135101 WRHOBMRHIABHMT-YWEHKCAJSA-N 476.573 4.298 0 1 JIAF CCN1c2ccccc2[C@@]2(CS1(=O)=O)NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963817207 LTMLPJRKFNSNEV-HHHXNRCGSA-N 473.598 4.306 0 1 JIAF O=C(Cn1c[n+](Cc2c3c(cc4c2OCC4)OCC3)c2ccccc21)c1ccc(Br)cc1 1772587839 GSBSMJWYASKUGY-UHFFFAOYSA-N 490.377 4.492 0 1 JIAF CN1CCN(c2ccc3[nH]c(-c4ccc(OCCCNC(=O)OC(C)(C)C)cc4)nc3c2)CC1 1772643222 IKXPQIRTVNUOQH-UHFFFAOYSA-N 465.598 4.275 0 1 JIAF COc1ccc2nc(-c3ccc(N4CCC(O[C@H]5CC[C@H](CC(=O)O)CC5)CC4)nc3)[nH]c2n1 1857575339 POVCVIYMBNLYDZ-SAABIXHNSA-N 465.554 4.047 0 1 JIAF CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1 1857578517 MYOFYUNIPWRAOL-UHFFFAOYSA-N 493.585 4.096 0 1 JIAF COc1cc([C@@H]2c3cc(OC)c(O)cc3[C@@H]3Oc4c(C(C)=O)ccc(O)c4C[C@@H]3[C@@H]2CO)ccc1O 2356656715 XZPJIKDTGKEUQH-UCBFMKAXSA-N 492.524 4.070 0 1 JIAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@@H]1c1ccc(F)c(Cl)c1 61958802 VGJMPKLZUQFKEI-HXUWFJFHSA-N 470.925 4.189 0 3 JIAF COc1ccc(CN[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4)cc32)cc1 2488884 PXUNGFGOMQOGOY-XMMPIXPASA-N 451.611 4.303 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049120 YTFSKZDCRAQDIH-PZJWPPBQSA-N 462.363 4.138 0 1 JIAF CCOc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1 8619139 JFIFJQWGRVDUDW-UHFFFAOYSA-N 499.633 4.084 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 12494268 QBYUNVOYXHFVKC-XFXAHWLSSA-N 483.715 4.427 0 1 JIAF endogenous,in-man Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CC(=O)O 13801615 NUYSJKGYSZVXDM-UHFFFAOYSA-N 497.982 4.303 0 1 JIAF COCCN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863676 BDNLTOXSGSRVFC-QPJJXVBHSA-N 470.371 4.209 0 1 JIAF CCc1nc2nc(CSc3nc4ccc(NC(=O)c5ccco5)cc4s3)cc(O)n2n1 15785780 RCOPIBRPFRZTLL-UHFFFAOYSA-N 452.521 4.140 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1OC 15968653 IVTJVYKVZBURTB-YIXXDRMTSA-N 481.552 4.014 0 1 JIAF biogenic O=C1[C@H]2[C@@H](CCN2C(=O)C2CCCCC2)N(Cc2cccs2)C(=O)N1c1cccc(F)c1 25229222 KMPAIJDJUWNGMW-NHCUHLMSSA-N 455.555 4.406 0 1 JIAF biogenic NC(=O)Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45374841 IKXZRKVEHRWQFM-UHFFFAOYSA-N 472.376 4.005 0 1 JIAF Cc1ccc(C(=O)Nc2ccon2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O 49070333 UXETXPAEAHPUNV-UHFFFAOYSA-N 461.428 4.218 0 1 JIAF COc1cccc(S(=O)(=O)N2CCC(Nc3nccc(-c4ccc(Cl)cc4)n3)CC2)c1 71316437 JMAYLVMDOZDDGW-UHFFFAOYSA-N 458.971 4.071 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084690 POXXCRYYYKFZBZ-LJQANCHMSA-N 487.647 4.318 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82200653 XPXRFTSQFPORIF-FYDPAQNESA-N 496.648 4.158 0 1 JIAF O=C(Nc1cccc(-c2ncnc3nc[nH]c23)c1)c1cccn(-c2ccc(C(F)(F)F)cc2)c1=O 95603814 HYUZVDBRRURZCR-UHFFFAOYSA-N 476.418 4.442 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4cccnc4)c31)[C@@H]1CC[C@H](C2)N1 96175334 VNWFRBHWYJEWLU-GCJKJVERSA-N 459.571 4.334 0 1 JIAF COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(F)cc1F 96922851 VPVDKHHTSRRQIC-UHFFFAOYSA-N 482.531 4.381 0 1 JIAF COc1ccc(CNc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)cc1 113151247 MINOEZMSPDGNII-UHFFFAOYSA-N 468.521 4.491 0 1 JIAF O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1 114601275 FQRIRCXYLMTNDU-UHFFFAOYSA-N 469.941 4.307 0 1 JIAF CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(Br)cc3)cc21 169309893 NXRNOJKUXYWBIA-LJAQVGFWSA-N 469.360 4.136 0 1 JIAF CCCCN1CCN(C(=S)SCCCSC(=S)N2CCN(CCCC)CC2)CC1 212346498 PAHKPYFQRRDHQD-UHFFFAOYSA-N 476.847 4.248 0 1 JIAF CC(=O)N[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](N(C)C(C)=O)CC[C@]4(C)[C@H]3CC[C@]12COC(C)=O 255200191 BLVDGFIHSZVSHY-CTOXWFBSSA-N 472.670 4.480 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(OC)c(F)cc3[nH]2)c1 586931216 YSYMIAPUYDPOFP-UHFFFAOYSA-N 460.575 4.398 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@H]2[C@@H]1C(=O)O 586987491 BUUWYIICYXTNRW-HUYGQZFBSA-N 472.497 4.112 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(F)cc1 587171224 NBGYHHVQJXBTHL-UHFFFAOYSA-N 490.520 4.229 0 1 JIAF O=C(N[C@H](c1ccccc1)c1nc2c(O)nc(O)nc2[nH]1)OCC1c2ccccc2-c2ccccc21 587220463 CFHTUAOPHBZJRJ-OAQYLSRUSA-N 479.496 4.392 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(Br)=NN(CC)c2cc3c(cc21)OCO3 587457755 CGUHQTGWXACUHD-JOCHJYFZSA-N 473.323 4.482 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 587478691 IALVGPWTYMMCGQ-ZEQKJWHPSA-N 462.454 4.025 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](C[C@@H]1CCOC1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571804 MHKQFGCJANCMDD-UTLNKFNPSA-N 469.534 4.290 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587578529 APMMZWMSQAKJAH-RDGATRHJSA-N 456.454 4.376 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587596189 VEQACXVUESPYMU-RDGATRHJSA-N 450.443 4.131 0 1 JIAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608750 SNQPUXUCSJGJFL-BVAGGSTKSA-N 479.554 4.444 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(CO)N(C)C=C2OCc2ccccc2)N1 587761002 RZUIBVNCFYSNKS-WNSKOXEYSA-N 459.359 4.198 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12)OCC(C)(C)CO3 587839384 SAHOOGUXUZHVCL-KGOBLYBDSA-N 496.417 4.306 0 1 JIAF CCCCN1C(=O)N[C@H](O)[C@@H](C2=Nc3ccccc3S[C@H](c3cc(OC)ccc3OC)C2)C1=O 618016762 XHWWMBIKCFRQCP-YTFSRNRJSA-N 483.590 4.300 0 1 JIAF CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962698881 DAIKULHQQCPEOI-LVCYWYKZSA-N 489.849 4.323 0 1 JIAF C[C@@]1(Cc2nc(-c3ccc(F)cc3)no2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926943 OKQCCCCVWYDQJW-NVQXNPDNSA-N 475.476 4.430 0 1 JIAF CC(=O)N(c1ccccc1)c1nc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cs1 962963047 IIRDMVJBHVFJEX-BEFAXECRSA-N 463.893 4.448 0 1 JIAF COC(=O)Cc1ccc2c(c1)[C@@]1(NCCc3cc4cccc(OC)c4nc31)c1ccccc1OC2 963056886 NIQLITJGJMLDCC-LJAQVGFWSA-N 466.537 4.289 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12CCC1(CCCC1)C[C@@H]2N 963066333 OIOZWMMBRXHIPW-MIUQQGMZSA-N 497.636 4.432 0 1 JIAF COc1cccc(-n2c([C@@H](CC(C)C)NS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)c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c1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1OC 100547392 WSXOTZSBAUZPRW-UHFFFAOYSA-N 496.567 4.459 0 3 JIAF CCC1=C2C(=N[C@@]3(C(=O)Nc4ccccc43)c3cc(OC)c(OC)cc32)N(c2ccccc2)N1 104034288 XUIKWXUTFVSBFG-HHHXNRCGSA-N 452.514 4.458 0 3 JIAF Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 758543 UNOOQXFTVNXORD-NOZRDPDXSA-N 492.616 4.391 0 1 JIAF CC(C)(C)NC[C@H](O)COc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCCCC3 846748 ZAARFZYOQXXPIJ-ZDUSSCGKSA-N 494.455 4.228 0 1 JIAF COc1ccc([C@@]2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2ccccc2)cc1C 13761551 PSZTVHNFWZCDLF-HHHXNRCGSA-N 460.482 4.139 0 1 JIAF Brc1cccc(Nc2ncnc3cc(NCCCCN4CCOCC4)ncc23)c1 21289279 LGQGASCJEHGWJL-UHFFFAOYSA-N 457.376 4.055 0 1 JIAF CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)N 28089155 RTAQWGSGYVZCLM-UHFFFAOYSA-N 471.348 4.218 0 1 JIAF O=C(Nc1ccc(-c2nc3c(N4C[C@@H]5[C@H](CCN5Cc5ccccc5)C4)ncnc3o2)cc1)C1CC1 28100755 UCWPAESBQKWZMV-FYYLOGMGSA-N 480.572 4.344 0 1 JIAF Cc1cc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc(Cl)c1O 35834201 IDLAZIMFGWINNJ-UHFFFAOYSA-N 473.936 4.481 0 1 JIAF CCN1CCS/C1=C\C=c1/s/c(=C/c2sc3c4ccccc4ccc3[n+]2CC)n(CC)c1=O 38146393 IFDDSYVGRYOOAU-JZTLMNBPSA-N 494.731 4.124 0 1 JIAF COc1ccc(-c2nc3ccc(NCc4cccc(C)c4)cc3n(CCNC(C)=O)c2=O)cc1 40955196 ZVDNSERVQXIYPJ-UHFFFAOYSA-N 456.546 4.129 0 1 JIAF Cn1nccc1C(=O)NCCNCc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1 45188210 PYTVXYDPNWMFEK-UHFFFAOYSA-N 468.536 4.289 0 1 JIAF CCCCOCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3OCC)n2)C1 82069699 OVEFTQRBCMYQRT-SFHVURJKSA-N 460.596 4.421 0 1 JIAF O=C1CCCN1CCCn1c(-c2ccoc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181154 PZDRCLJQXHIJIA-UHFFFAOYSA-N 450.930 4.364 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCCC1)O2 95700406 OWPCZPDGVMTMOJ-UNVFRBQDSA-N 481.637 4.099 0 1 JIAF Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(C)c(S(C)(=O)=O)c1 96929266 SNOKTRLAIMDZAK-UGKGYDQZSA-N 455.624 4.022 0 1 JIAF COc1ccc(C(OCCN[C@@H](C)CC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 96929387 FLSWCXOAXOLNGC-FQEVSTJZSA-N 479.573 4.474 0 1 JIAF CCS(=O)(=O)[C@@]12CC3C[C@@H](C1)[C@H](NC(=O)C(C)(C)Oc1ccc(F)cc1Cl)[C@H](C3)C2 101102568 BPIBIOIIJZPFME-CAPPBMCFSA-N 457.995 4.135 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NNc3ccccc3)[C@H]2C)OCO4)cc(OC)c1O 105524156 FUNPVMFAHUSZAK-UKYZCYKDSA-N 450.491 4.241 0 1 JIAF COc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc(OC)c1Br 142093799 SCBMYMCISQWCQD-GXTWGEPZSA-N 465.348 4.411 0 1 JIAF CC[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21 143845568 WZPRXSIKEOLOJD-GOSISDBHSA-N 471.590 4.164 0 1 JIAF COc1ncccc1CN1CCC[C@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1 148669546 IMBYAXAZDBQKGC-QHCPKHFHSA-N 467.610 4.148 0 1 JIAF O=C(N[C@@H]1CC=C(c2n[nH]c(=O)c3ccccc23)CC1)N1Cc2ccc(CN3CCCC3)cc2C1 167446365 ACXLMRIXIDXZNN-HSZRJFAPSA-N 469.589 4.180 0 1 JIAF CCN(CC)CC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 195093828 YDJACBDTHCTAMI-SEPYTNNBSA-N 496.098 4.154 0 1 JIAF O=c1sc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2n1CCN1CCCC1 299870751 WXPPPCOCTTXBKA-UHFFFAOYSA-N 453.589 4.113 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cnccc5[nH]4)c3c2)cc1 586952022 DMOAZYIVHQBBQY-UHFFFAOYSA-N 461.503 4.078 0 1 JIAF COc1ccc2nc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)c(OC)c3)[nH]c2n1 586995723 NGDQZUNTLMFLRI-UHFFFAOYSA-N 483.322 4.422 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ncccc5Cl)[nH]c4c3)cc2)CC1 587065320 NYSASXDQVUEGNO-UHFFFAOYSA-N 460.969 4.278 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587140691 IVVROQNOQZCYAD-MSOLQXFVSA-N 453.927 4.145 0 1 JIAF COc1cc2c3c(c1)O[C@@](CC(=O)Nc1ccc4c(c1)OCCO4)(c1ccccc1)[C@@H](C2)C3=O 587432401 LMGIKDAUIFTPJW-DCFHFQCYSA-N 457.482 4.138 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587544867 LDHFZQPGZABWFP-VGOFRKELSA-N 452.260 4.272 0 1 JIAF COC(=O)c1noc(C)c1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585323 DFUBQKJAEXUXEY-LVXARBLLSA-N 457.438 4.381 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(N(C)C)c3)c(=O)c3ccccc23)c(O)c1 587665469 QDNNYEKWNDTSLE-UHFFFAOYSA-N 456.546 4.370 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc2cnn(C)c2)N1 587761486 UTHFGMROZJEKHU-PSGMQZRDSA-N 481.410 4.281 0 1 JIAF O=C(O)c1cccc2c1CCN[C@]2(Cn1nnc(Cc2c(Cl)cccc2Cl)n1)c1ccccc1 963125116 RTPLLLARUQCXRW-RUZDIDTESA-N 494.382 4.358 0 1 JIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1 1772605537 MJGMYNNCFNXMLY-QGZVFWFLSA-N 478.858 4.274 0 1 JIAF CCOc1ccc(CN2Cc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857545353 YEEHSWHYFYSVFY-MHZLTWQESA-N 473.617 4.110 0 1 JIAF COc1ccc(-c2ccc3oc4ccc(=O)n(-c5ccc(NC(=O)CN(C)C)cc5)c4c3c2)cn1 1857650368 GZKWBGXCMWTSEU-UHFFFAOYSA-N 468.513 4.308 0 1 JIAF O=S(=O)(c1cccc2ncccc12)N1CC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1 1857767559 XQSQCPKTXXORGA-FQEVSTJZSA-N 492.670 4.425 0 1 JIAF CC(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356448266 WQDDVZXELDXWCR-ORPQOGAZSA-N 462.671 4.497 0 1 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61896780 CGCXYJGJZNYHBJ-DEOSSOPVSA-N 475.010 4.497 0 3 JIAF COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1 61949412 RMCSZXPFXMXBOT-CHRXXPTBSA-N 468.553 4.172 0 3 JIAF CCCCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1 95549184 XCSYXJWJGYKYRE-YCFYUYSTSA-N 458.624 4.042 0 3 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4076089 LKWVFPUIFYBPCF-RELGLDOUSA-N 473.573 4.093 0 1 JIAF CCOC(=O)/C=C1/[C@@H](CCCOCc2ccccc2)[C@H]2CCC[C@]23CC2(CCN13)OCCO2 5812853 ZGNVKDBQIBPHKB-KESPEGNOSA-N 455.595 4.438 0 1 JIAF CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccccc1 14967843 WZLAXTSLBYIWOK-FGZHOGPDSA-N 482.552 4.394 0 1 JIAF CC[C@H](C)C[C@H](C)/C=C(\C)[C@H]1O[C@@H](c2c(O)c([C@]3(O)CCC(=O)C[C@@H]3O)cn(C)c2=O)CC[C@@H]1C 40577146 CYNJYGDSSURTLH-KMZRZNLYSA-N 489.653 4.267 0 1 JIAF O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1 40976332 UUADAIORLKKMNN-UHFFFAOYSA-N 488.924 4.177 0 1 JIAF Cn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2Cl)cc2cnn(-c3c(F)cccc3F)c21 43200945 SBVVPLRDGQGTMO-UHFFFAOYSA-N 454.864 4.215 0 1 JIAF CC(C)NC(=O)C[C@@H]1c2nc(Nc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553229 TWILWOMAJBYMPL-WDOULJOOSA-N 457.640 4.217 0 1 JIAF biogenic Cc1ccc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1 70463354 PQFRCLDNWFFIGY-QFIPXVFZSA-N 496.564 4.084 0 1 JIAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@@H](N)CC)NC(=O)[C@@H](C)c2ccccc2)cc1 72316088 DQBNMBXDIFRRKG-PXTBKIQTSA-N 453.627 4.316 0 1 JIAF CCNC(=O)OCc1c(COC(=O)NCC)c2n(c1C)Cc1c(c3ccccc3n1CC)C2 95591427 YNRJSEACXQUOOE-UHFFFAOYSA-N 452.555 4.216 0 1 JIAF COc1cc(C(=O)N[C@H]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)C2)ccc1-n1cnc(C)c1 103225428 ZJPSHHQOJRDRHA-FQEVSTJZSA-N 486.494 4.243 0 1 JIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1O 168938332 BHTYNULXKZYRSV-DHIUTWEWSA-N 497.550 4.280 0 1 JIAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccccc1F 169341886 WRDYJONBWSDZPM-UHFFFAOYSA-N 454.508 4.397 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](Cc5ccccc5F)(NC=O)C4)cc23)ccn1 215989104 IWBSYGDPQAGWOS-RBISFHTESA-N 485.563 4.472 0 1 JIAF COc1ccc(CN(C)Cc2ccncc2)cc1-c1ccc(S(=O)(=O)NC2CCC2)s1 230558594 SPPHPPMRHOBINH-UHFFFAOYSA-N 457.621 4.282 0 1 JIAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(S(=O)(=O)O)cc4[nH]3)c(=O)oc2c1C 586917086 DCBXBGFPAJRSFV-UHFFFAOYSA-N 468.531 4.469 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)cnc(Br)c2[nH]1 586935571 FIFJQYZJKSJDAF-GFCCVEGCSA-N 461.744 4.189 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587140076 BGMVEUCPIVGPHF-QGZVFWFLSA-N 451.911 4.003 0 1 JIAF COc1cc2[nH]cc([C@]3(c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)c(=O)c2cc1OC 587394844 KLOKTHBIFQFUEQ-HHHXNRCGSA-N 456.498 4.345 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(NC(=O)C[C@H]3Nc4ccccc4NC3=O)cc1)O2 587402561 ZBNIUVOYPWBZLR-AJTFRIOCSA-N 470.529 4.219 0 1 JIAF COc1cc2c3c(c1)O[C@](Cc1nc4ccccc4[nH]1)(c1cc(OC)c(OC)c(OC)c1)[C@@H](C2)C3=O 587439872 XOXSNGHVOGEJCW-XDBZFTIUSA-N 486.524 4.483 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccccc1)[C@@H]1C(=O)Oc4c(O)cccc4C1=O)[C@@H](C2)C3=O 587452983 MULGOZSKMXUICQ-GUHMZQOBSA-N 484.504 4.499 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CN1C(=O)CS/C1=C\C(=O)OCC)(c1ccccc1)CC2=O 587497413 WCESRXJMFBTIRY-RLFCKUQXSA-N 481.570 4.185 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cn2)CC1 587765510 CVQYBQKBKJNELK-FPTDNZKUSA-N 476.390 4.386 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCN1CCOCC1 587773156 JOGUJLNOWYQAJM-FYSMJZIKSA-N 493.417 4.322 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1ccccc1C1=C2C(C)(C)C(=O)N1 587793243 MYSXMHAOILNPTN-BGJPBQGDSA-N 455.327 4.081 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)NC(C)(C)C)cn1 587863343 GPYHZCOAYLPYFJ-UHFFFAOYSA-N 454.474 4.039 0 1 JIAF COc1ccc(OC)c(-c2cc(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n[nH]2)c1 587869761 OAGQAAVJADQACZ-UHFFFAOYSA-N 473.411 4.068 0 1 JIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](CC(C)=O)(C(OCC)OCC)N2C(=O)OC(C)(C)C 962720934 VSGIUMAETKYPKL-FTJBHMTQSA-N 493.572 4.050 0 1 JIAF CCOC(=O)c1cccc([C@@]2(c3ccc(OC)cc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963230895 QOCPIMZANKPWSA-GGXMVOPNSA-N 482.536 4.311 0 1 JIAF Cc1ccc2nc(-c3ccc(F)cc3)c(OCCCNS(=O)(=O)c3ccc(F)cc3)n2c1 1772572006 ILDOOONLTNLJQG-UHFFFAOYSA-N 457.502 4.335 0 1 JIAF Cc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1cc(F)ccc1-c1ncccn1 1772623045 MHCNAWFJJKYBLX-IRXDYDNUSA-N 460.435 4.163 0 1 JIAF C[C@H](NC(=O)c1cncs1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](O)C2)cc1 1772647142 ZGDXCFYKKJMEFB-BXKMTCNYSA-N 463.603 4.472 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CN(c4nc5cc(Cl)ccc5s4)C[C@H]3C2)c1 1772647396 FTHYBOBONAKUHY-IYBDPMFKSA-N 464.982 4.047 0 1 JIAF O=c1oc2ccccc2c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1CO 1772657082 YQRMJWWQSHWCGG-UHFFFAOYSA-N 462.496 4.475 0 1 JIAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)c2c1 1857618892 KBWITMVAESOQCP-MRXNPFEDSA-N 491.009 4.356 0 1 JIAF CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]13CCC[C@@](C)([C@@H]1CC2)[C@H](OC(C)=O)OC3=O 1857620509 GZGKESJGKMIWGR-QNMIOERPSA-N 472.534 4.097 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NC[C@H]1CCOC1)C3 1857628262 NBRABEWKDNLMIW-IEBWSBKVSA-N 475.614 4.152 0 1 JIAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)cc(C(C)(C)O)c2)nc1 1857642023 XBQTWEJXJOAIDU-OAHLLOKOSA-N 459.468 4.428 0 1 JIAF CC(F)(F)c1cccc(-c2nc(=N[C@@H]3CCC(F)(F)C3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)n1 1857653706 RZUPVAWGQZNFEZ-VXGBXAGGSA-N 460.426 4.089 0 1 JIAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccc(F)cc3)CC2)c1 2356651262 GXSHEEJFIUJHCN-OTPAQWSUSA-N 497.684 4.202 0 1 JIAF O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2ccccc2)=NO1 13660471 YSEMHLADRCPJPW-AREMUKBSSA-N 460.461 4.232 0 3 JIAF COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1 36384359 UYVJQYITUYVRLR-SIKLNZKXSA-N 450.510 4.440 0 3 JIAF Cc1ccc(OC[C@@H]2O[C@@H](n3cnc4nc(N)nc(Cl)c43)C[C@H]2Oc2ccc(C)cc2)cc1 1650299 QZDRFNLXNUYBKC-HSALFYBXSA-N 465.941 4.493 0 1 JIAF C[C@@]12C(=O)N(c3ccccc3C(=O)NCc3ccc(F)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2109288 PFKRKTYCVCPRDF-MUUNZHRXSA-N 482.515 4.477 0 1 JIAF biogenic CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NCCOc1ccccc1 4153951 RDDXFUHQVMKLIF-AZGAKELHSA-N 460.530 4.381 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)N(C)Cc1ccccc1)[C@H](c1cccs1)N(C)C2=O 4760003 FETJWNQDKRITRP-PKTZIBPZSA-N 450.560 4.334 0 1 JIAF CN(C(=O)Cc1ccc(Br)c(Br)c1N)[C@H]1CCCC[C@@H]1N1CCCC1 5596336 YPSYVLXJCIRFDK-HOTGVXAUSA-N 473.253 4.202 0 1 JIAF CC(=O)NCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 13832061 WPQGJBXOFMVRTD-UHFFFAOYSA-N 491.632 4.346 0 1 JIAF CCO/C(O)=C1\C(COCCn2ccnc2C)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 29481970 NVPWZBXCDYBIHN-WZFMIUBLSA-N 473.957 4.353 0 1 JIAF COc1cc(N)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1 39225608 XONAFDRMWJEXGF-UHFFFAOYSA-N 453.550 4.116 0 1 JIAF in-vitro NC(=O)c1ccc(F)c2c1C[C@@H](N(CC1CC1)C[C@H]1CCc3[nH]c4ccc(F)cc4c3C1)CO2 40848689 RBRHSYULRVRCBX-FUHWJXTLSA-N 465.544 4.366 0 1 JIAF Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCOCC1 49051677 LJEPLYOCNVFFJU-UHFFFAOYSA-N 474.483 4.069 0 1 JIAF Cc1ccc(N(C)C(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O 70462948 CMUVKIXSPPYCBV-UHFFFAOYSA-N 470.455 4.239 0 1 JIAF O=C(NC1CC1)c1ccc(OCC[C@H]2C[C@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F 71341725 CMRYHKUOCWIKMH-KKSFZXQISA-N 458.965 4.483 0 1 JIAF Cc1cc(F)ccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73196386 VARVBFMNNSRGKM-AATRIKPKSA-N 450.493 4.293 0 1 JIAF C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCc1ccco1 82088048 OEABUYUOLVATGE-JTQLQIEISA-N 475.345 4.407 0 1 JIAF COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCCCCc3ccccc3)c2cc1OC 82129489 ZHYXANDTPMXKJF-UHFFFAOYSA-N 492.668 4.131 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82212627 FYCBGWZUMIUHGS-ZMZWXKDJSA-N 498.664 4.085 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(=O)c2ccccc2F)CC1 95868472 KTZGMNWRFUOXHD-XMMPIXPASA-N 477.580 4.249 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)CC31CCN(C(=O)c2ccccn2)CC1 95868746 ITECANMINISCAI-SANMLTNESA-N 496.611 4.295 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873340 QSRWBSLURHNEHA-GTNKKZTPSA-N 476.642 4.275 0 1 JIAF C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCNC 137877064 NFWFBDDHXYCYHP-UHFFFAOYSA-N 474.334 4.388 0 1 JIAF CN(C)CCOc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695158 MUHDEJKPFFJEOY-ZEQRLZLVSA-N 489.572 4.170 0 1 JIAF O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1 197869059 AVCBRFQCEONABH-UHFFFAOYSA-N 471.308 4.463 0 1 JIAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2cccc(CC3CCNCC3)c2)cc1 199942467 VUJFBIQRCIUELB-UHFFFAOYSA-N 452.624 4.071 0 1 JIAF CN1CCN(c2ccc(NC(=O)c3c(NCCc4ccc(Cl)cc4)ccnc3O)cc2)CC1 263620757 MOSAREMUBHMKIV-UHFFFAOYSA-N 465.985 4.099 0 1 JIAF in-vitro COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 299877306 HAFNSQYPNBULPS-MHBGZZOHSA-N 494.632 4.040 0 1 JIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299887401 YUAUKBDSWYGACQ-CCMJGWDWSA-N 465.337 4.060 0 1 JIAF O=S(=O)(Nc1cc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)ccc1Cl)c1ccc(F)cc1 587171176 LQURZLFSPBNAEQ-UHFFFAOYSA-N 457.874 4.405 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587229381 AOMYAOQKMWZJGN-NWDGAFQWSA-N 464.282 4.260 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CS(C)(=O)=O)(c1ccc(Br)cc1)CC2=O 587482404 CTGBDESGIZGUGY-HXUWFJFHSA-N 453.354 4.013 0 1 JIAF Cc1cc2c(cc1Br)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587681574 QGQZDVQVIXUQHI-YYSFKGJASA-N 454.137 4.389 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2cc(C)n(Cc3ccccc3F)n2)c1OCC 587945399 OAMGWADMKVNQDR-UHFFFAOYSA-N 487.528 4.320 0 1 JIAF CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 618009405 ONNZBWRDFXPSNM-UHFFFAOYSA-N 491.655 4.475 0 1 JIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2cccnc2)(c2ccc(F)cc2F)N1 962702077 HJSSGDBJVVLTGW-CTNGQTDRSA-N 452.354 4.409 0 1 JIAF CCCCn1c(=O)c2c(c3ccccc31)OC(=O)C[C@]21N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962772355 VZEPNLTUWMNFKD-IQGLISFBSA-N 484.474 4.000 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](c2c[nH]c3ncc(Br)cc23)c2scnc2C[C@@H]1C(=O)O 963138485 HXRVTTYRERQDEC-KGLIPLIRSA-N 479.356 4.118 0 1 JIAF COC(=O)c1ccccc1-n1cccc1[C@@H]1NCC2(CCOCC2)c2cc(OC)c(OC)cc21 963183824 BXAOLRLSWFGWHV-RUZDIDTESA-N 462.546 4.022 0 1 JIAF COc1ccc(C(=O)C[C@]2(c3ccc(OC)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963226421 DUKJUBPXHMQUIT-LITSAYRRSA-N 482.536 4.368 0 1 JIAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(C(=O)NC4CC4)ccc3C)cc1CC2 1772626854 QEEDBJSJBOWWEC-UHFFFAOYSA-N 453.542 4.320 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@@H]4CCCO4)c(Cl)c3C2=O)c(O)n1 1772655202 MGRNSIQUUQNPAS-MJGOQNOKSA-N 465.377 4.164 0 1 JIAF CCOC(=O)N1[C@H](C)CC[C@@H]1C[C@H](CC)N1CCC(N(C(C)=O)c2cc(C)nc(Cl)n2)CC1 2356580667 ZWVBXDCOTMILPA-SLYNCCJLSA-N 480.053 4.434 0 1 JIAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@H](CC5=CN[C@@H](N)C=C5)CC5(CCCC5)C4)(C[C@](N)(CCO)[C@H]31)O2 2356811918 BRFXUMZGAADQNJ-FIKZGXDTSA-N 469.714 4.499 0 1 JIAF CC(C)C[C@H](CO)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CO)CC(C)C 36383016 BMDCDMXUEFRMGO-CLJLJLNGSA-N 476.683 4.050 0 3 JIAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3ccc(Cl)cc3c(=O)n2-c2cc(Cl)ccc21 61949266 SZUFHBUACAAVLX-LJQANCHMSA-N 452.297 4.425 0 3 JIAF Cc1ccccc1N(C(=O)c1cccs1)C(=S)OCCN1C(=O)c2ccccc2C1=O 3648379 BIKDKLXNQDBIIS-UHFFFAOYSA-N 450.541 4.301 0 1 JIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4054616 UKHJZDMGWVVZKO-FNHZYXHNSA-N 469.738 4.221 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1Cl)CN(Cc1cnc(N)nc1N)C2 13520520 MIFNJMYYYNKTQX-QGZVFWFLSA-N 460.365 4.113 0 1 JIAF O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(C1CCCCC1)C2=O)c1ccccc1 13821977 HEODCNVWJVNTHS-UHFFFAOYSA-N 466.541 4.334 0 1 JIAF COC(=O)N(CC(=O)O)C(=O)c1c(OCC(F)(F)F)ccc2c(C(F)(F)F)c(OC)ccc12 13823615 SBAYHNIKTABGLP-UHFFFAOYSA-N 483.317 4.102 0 1 JIAF OCc1cc(Br)c(O)c(Cc2cc(Br)c(O)c(Br)c2)c1 14765867 DGONJQRMZXYXFC-UHFFFAOYSA-N 466.951 4.468 0 1 JIAF biogenic O=C(N[C@@H](CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1)c1ccc(F)cc1 29569581 ALIDGGPSZBTFKS-QHCPKHFHSA-N 457.569 4.036 0 1 JIAF O=C(CCN1CCC(c2ncon2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66080590 JXQMMFJUYCLNAK-SFHVURJKSA-N 463.369 4.186 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCc3c(F)cccc3F)c3cc(OC)c(OC)cc3n2)CC1 82129703 PUQMAITXFDMXJD-UHFFFAOYSA-N 486.519 4.317 0 1 JIAF COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1NC(=O)CCC(=O)O 95559002 STMGMKFOBAHRLB-UHFFFAOYSA-N 484.530 4.034 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 95681105 JIQMGVTUKPZWRD-HHJKRLRDSA-N 485.600 4.180 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C)C[C@H]1C 95692303 AKULYVRZEMKLJR-SYJLOODJSA-N 490.551 4.045 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cccnc1)CC31CCN(Cc2cccnc2)CC1 95793833 HZVXCVGCJHDBPR-MHZLTWQESA-N 497.643 4.060 0 1 JIAF COc1cccc(CN2CC3(CCN(CC4CC4)CC3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)c1 95865389 LHZBDBFDSJKIRQ-AREMUKBSSA-N 475.633 4.478 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CCN(C(=O)c2ccccc2)CC1 95865549 SWZMFCRECUHGPQ-DEOSSOPVSA-N 487.600 4.026 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCCc4ccc(F)cc43)C(F)(F)F)cc12 101048465 UIXFEXVEYQTVJF-RCDICMHDSA-N 464.415 4.378 0 1 JIAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ccc2ccnc(Cl)c21 143725931 AYGNPXSYTSKYJA-OAHLLOKOSA-N 492.008 4.427 0 1 JIAF COc1cc(OC)c([C@@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2cccc(Br)c2)[nH]n1 169362211 DUFHNSUPIILYQZ-CRAIPNDOSA-N 488.382 4.009 0 1 JIAF O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)CN(c3ccccc3Cl)C2=O)cc1 169717330 ZHOSMIQXHZCTEZ-HSZRJFAPSA-N 486.952 4.315 0 1 JIAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3csc4cccnc34)cc2)CC1 221276549 GJIHPQVHROZYJL-UHFFFAOYSA-N 473.620 4.110 0 1 JIAF CCc1oc(=O)c(Cc2c(O)c(C(=O)[C@@H](C)CC)c3c(c2O)[C@H]2O[C@H]2C(C)(C)O3)c(O)c1C 299822892 PRKXFLUVNNMIPA-QTLAJACHSA-N 458.507 4.058 0 1 JIAF O=C(NC1(c2ccccc2)CCC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1 299845242 URIYMQCUCRGNDA-MEMLXQNLSA-N 455.562 4.407 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H]1CCc2ccccc21 299884538 TYYHJKUFZXVAPR-STXQHDJLSA-N 484.596 4.228 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 299885666 VUUVCKCVFLNATR-XDZVQPMWSA-N 480.605 4.298 0 1 JIAF COc1cc(OC)c2[nH]c(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)nc2c1 586969087 SLJWOYIPXJZASJ-HUUCEWRRSA-N 465.579 4.429 0 1 JIAF COc1cc(-c2nc3ccc(C(=N)N)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586994744 AIEUBNNYRUPGIE-UHFFFAOYSA-N 494.349 4.303 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccc(Cl)nc3F)nc1-2 587177373 GKCDZQQEDRHYEB-UHFFFAOYSA-N 489.877 4.340 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(Br)c(Br)cc2[nH]1 587231861 ROBZIXMBCSUOFF-MNOVXSKESA-N 459.182 4.124 0 1 JIAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369387 GWHBNPVWOMUYJW-DRRUGAFGSA-N 460.523 4.343 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](Cn1cnc(C(=O)OCC)n1)(c1ccc(Cl)cc1)CC2=O 587458678 BLEOAJSHEQPNAO-DEOSSOPVSA-N 469.925 4.327 0 1 JIAF COC(=O)[C@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538831 GURDOJXMTTVJRY-XMSQKQJNSA-N 455.260 4.185 0 1 JIAF O=C(O)C1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587546594 OXJOPSNXZAELPS-XXBNENTESA-N 481.254 4.373 0 1 JIAF COc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588788 LPRYMBPWHQJJKD-BKMJKUGQSA-N 457.438 4.333 0 1 JIAF O=C(c1nnn(-c2ccc(F)cc2)c1-n1cccc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657909 DKWBLAXUZKTWKH-UHFFFAOYSA-N 494.461 4.402 0 1 JIAF CCCCOc1ccc(C(=O)NCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587659821 DUPHYFPOGRSLBY-UHFFFAOYSA-N 473.504 4.452 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)CC(F)F)cc2)N1 587716113 IIFUBQXQPDTNDH-WYRIXSBYSA-N 462.331 4.425 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3c(c2)CCC(=O)N3)N1 587792294 HSSLZUDFAFSROM-VERVWZFWSA-N 461.331 4.116 0 1 JIAF CCOC(=O)C[C@]1(COCc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802625 SRSRMADSTPBSOL-OYHNWAKOSA-N 450.348 4.488 0 1 JIAF CC(C)C[C@@H](N)C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 653783749 MSYOTELEWPZKEC-DENIHFKCSA-N 485.592 4.015 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(C=C(c3cccc(O)c3)Oc3ccc(O)cc32)N1 962974423 WLWFSUSCAADANM-MHECFPHRSA-N 471.843 4.305 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NCc1cncnc1)CC3 1772585929 HHCOZHCZSDUUGI-OAQYLSRUSA-N 453.571 4.097 0 1 JIAF CN(C)c1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1 1857616265 LXCGDNMNRFEECL-UHFFFAOYSA-N 457.578 4.031 0 1 JIAF CCCCCC=CC=CC(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 2356421171 BMSQOSCSLGJQPZ-UPGYEGCCSA-N 498.660 4.059 0 1 JIAF CC(C)[C@H](C)[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C(=O)O 2356588222 MBVPEZAEJMWGBF-YMRFYQPHSA-N 474.682 4.497 0 1 JIAF COC(=O)c1c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c(C)c(OC)c2c1[C@H](O)OC2=O 2356832242 JTZRGALJGAWNLX-HGPXAFLISA-N 490.593 4.324 0 1 JIAF COc1ccc(C(F)(F)F)cc1NC(=O)[C@@H](OC(=O)CNC(=O)c1ccccc1)c1ccccc1 13831769 RUXLRZAULITYLY-QFIPXVFZSA-N 486.446 4.367 0 3 JIAF COc1cccc(CN2CCN3C=C(C(=O)Nc4ccc(OCc5ccccc5)cc4)OC3=NC2=O)c1 205223921 GUKUPFCVZSCKIA-UHFFFAOYSA-N 498.539 4.378 0 3 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)N2CCOCC2)cc1 769572 HJHMKBDMINKJQA-BDYUSTAISA-N 455.558 4.370 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4051627 AXTSTTYANLWPRZ-APTRMMRNSA-N 452.913 4.291 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCCOC 4153342 KHMPAJMZDQPIEM-IFMALSPDSA-N 491.382 4.101 0 1 JIAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 5616036 HYAITYUXKHHWLQ-XELASAAXSA-N 475.497 4.226 0 1 JIAF COc1cc2[nH]c(-c3ccc4c(c3)[C@@H](N(C)C(=O)Cn3ccnc3)CC4)cc(=O)c2cc1-c1cnco1 13487619 OBJIDFFFYDQSOA-DEOSSOPVSA-N 495.539 4.201 0 1 JIAF COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1 13582691 PHMQSKGFSDGFMK-UHFFFAOYSA-N 452.474 4.377 0 1 JIAF COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccc(C)cc1 27521835 WARQBRAPFLKGEM-RVQAHCINSA-N 455.558 4.123 0 1 JIAF CN(C)CCN1C(=O)c2cccc3cc(NC(=S)Nc4ccc(Cl)cc4)cc(c23)C1=O 28712280 WHKGVDGSVQMIFC-UHFFFAOYSA-N 452.967 4.460 0 1 JIAF CCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(C)O[C@@H](C4=CCOC4=O)C[C@H]3[C@]2(C)CC[C@H]1OC(=O)CC 28955976 KLICJLXPOZXJDE-MQBYUNDVSA-N 462.583 4.125 0 1 JIAF Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(-c2c(O)c(=O)c2=O)cc1 28978788 XICWOOPHRLYMIR-UHFFFAOYSA-N 472.444 4.036 0 1 JIAF Cn1ccnc1-c1ccc(N2CC[C@@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 28979417 AKTKFZRKASJNAZ-OAQYLSRUSA-N 498.967 4.117 0 1 JIAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2ncsc2c1)N1CCCCC1 29062742 ZGAGLSGORDVHHW-UHFFFAOYSA-N 480.409 4.486 0 1 JIAF CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1 36351490 GMHSPIYMTPCTQP-PKTZIBPZSA-N 488.554 4.275 0 1 JIAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(=O)N(C)C)CC4)cc2)CC3)cc1 40845590 PEAQRCXBJIPDLZ-UHFFFAOYSA-N 498.505 4.222 0 1 JIAF COc1cc(/C=C2\CCCN3C2=NOC[C@@H](O)[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 68205880 RIGTWZAGERHMSK-SLRVYWAHSA-N 480.515 4.393 0 1 JIAF COc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 73158449 FDJCYWIYECMFRV-UHFFFAOYSA-N 474.561 4.047 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CC2CCCC2)C[C@@H]1C 95679529 GSMVHQKEPKMZGP-CEYNDMKZSA-N 471.642 4.031 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CCCC2)O3)c1 95730902 IDUFABHFDSGNRC-CUVVAGTFSA-N 481.637 4.099 0 1 JIAF Cc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)cc(C)c1F 96284530 CCIJVLIWXLKNEQ-UHFFFAOYSA-N 470.552 4.112 0 1 JIAF CCCN1C[C@H](c2ccc(F)cc2F)[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccccc3)[C@H](C)C2)C1 101338133 ISYIDHSTRCDWJP-TYWHSSOJSA-N 456.577 4.392 0 1 JIAF O=S(=O)(Nc1nccs1)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1 103226705 LRKGITSWWQRFTN-UHFFFAOYSA-N 461.912 4.013 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)CCO2 103230987 SDVVDTWAOBPONX-UHFFFAOYSA-N 499.436 4.403 0 1 JIAF CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc(-c3ccc(C)cc3)cc(-c3scnc3C)c2)CC1 113765073 FGYUEVCFRJHWRM-LJQANCHMSA-N 476.646 4.376 0 1 JIAF Cc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 143485504 PWNZDAOKHUNQNT-UHFFFAOYSA-N 458.562 4.347 0 1 JIAF CC(C)COc1nc(C(C)(C)C)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146619062 QZROMHITBYBAAQ-INIZCTEOSA-N 479.618 4.344 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3scnc3C(F)(F)F)c2)c2cncnc21 169707935 WJCUJVRYZWHXOB-UHFFFAOYSA-N 460.441 4.366 0 1 JIAF O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@H](F)C1 207274985 JQZYLRJHGOQEMS-OLZOCXBDSA-N 483.594 4.403 0 1 JIAF CS(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](CC2CC2)c2ccc(C(F)(F)F)nc2)c1 207684555 SFZLGHHEORQIDV-CQSZACIVSA-N 460.905 4.471 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@@](/C=C/CCCCc4ccccc4)(CO)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 254005536 FFDLMZVFAMECDN-IJWGJVTMSA-N 489.656 4.283 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)c1nn(C)c2ccc(C(=O)Nc3ccccc3)cc12 299855380 DUJFHGSPJPSTFF-UHFFFAOYSA-N 455.923 4.320 0 1 JIAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@H](C(=O)c2ccccc2)S3)cc(OC)c1OC 473170114 QAYYLRAGWSFYMU-SIKLNZKXSA-N 478.530 4.206 0 1 JIAF CC(C)Oc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2cc1Br 586945044 BXSNRLBRMCZRDA-HNNXBMFYSA-N 494.411 4.237 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Br)ncc2[nH]1 586956895 YRTWJHFCLPCLEU-UHFFFAOYSA-N 485.363 4.147 0 1 JIAF COC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2c1 586969262 UUZHHHHBPHVREQ-GJZGRUSLSA-N 463.563 4.199 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3cc(Br)c(F)cc3[nH]2)cc1OC 586975579 NMDBDPJXIZNDTC-HNNXBMFYSA-N 459.113 4.292 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587343319 JQOFJNWOYWOHNZ-COFKYPDJSA-N 499.535 4.449 0 1 JIAF COC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343790 DNRDPNCCPKCLDV-SHQCIBLASA-N 473.456 4.399 0 1 JIAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369386 GWHBNPVWOMUYJW-DJVODIQMSA-N 460.523 4.343 0 1 JIAF COc1cc2c3c(c1)O[C@@](C(=O)N1CCc4ccccc41)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O 587437144 DMNXBRIFMIWVFL-WTYVLRPYSA-N 450.494 4.409 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 587478683 IALVGPWTYMMCGQ-OZXSUGGESA-N 462.454 4.025 0 1 JIAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608761 SNQPUXUCSJGJFL-OZXSUGGESA-N 479.554 4.444 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1ccccc1C1=C2C(C)(C)C(=O)N1 587796671 UGZSOZOJRYOJSO-RULNZOCKSA-N 455.327 4.081 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1c(Br)c(C(F)(F)F)nn1C 587870928 LLTRNCNXOPULSF-UHFFFAOYSA-N 461.213 4.291 0 1 JIAF C[C@H]1Cn2c(nnc2C(C)(C)F)CN1C(=O)c1cccc(C(F)(F)c2nnc(O)c3ccccc23)c1 653799956 LUUPVIXCENECMT-AWEZNQCLSA-N 496.493 4.316 0 1 JIAF CN(C)c1nc([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(Cl)n1-c1ccccc1 962637652 OSYWGMZVLBWZLL-DLBZAZTESA-N 480.874 4.179 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1ccccc1)c1ccsc1C(=O)O 963149811 QYOLXDXWVJHNQO-MWTRTKDXSA-N 486.571 4.441 0 1 JIAF CC1(C)Cc2nc[nH]c2[C@]2(C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963421491 ZLJCHRXAZJCEPK-IDISGSTGSA-N 454.530 4.259 0 1 JIAF COc1ccc([C@@H]2C[C@@H](SCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2)cc1 1857573483 AAZULLCBBGNFRB-BHIFYINESA-N 463.621 4.290 0 1 JIAF Cn1ncc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F 1857583636 CECZJTAXCQODAY-YYIAUSFCSA-N 457.456 4.313 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Oc3ccccc3)cc2)[C@H]1NC(C)=O 1857649176 BWDGROPAFQXXFI-JIMJEQGWSA-N 466.578 4.430 0 1 JIAF COc1ccc(CN(CCN(C)C)c2ccc(C(=O)Nc3cc(Cl)ccc3N)cn2)cc1 1857754046 AKDCXWTVRYPEFB-UHFFFAOYSA-N 453.974 4.146 0 1 JIAF CCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1 1911578039 LSFOOOBTHNHOBC-SANMLTNESA-N 487.604 4.235 0 1 JIAF CC1=C2CC(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC(=O)O 2356519718 NLNLACOJSWLNHE-LZXWPXATSA-N 472.534 4.202 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 771428 KBBXQRNEVQLDNN-ZCYQVOJMSA-N 464.518 4.146 0 1 JIAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1 776986 ZNGAMNXLUIUSEO-GOSISDBHSA-N 476.504 4.498 0 1 JIAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049680 QQNQROHJYPAEET-JKBKZWBZSA-N 461.331 4.100 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCOc1ccccc1 4296770 ZXIDJBVFXAEYCG-XNMGPUDCSA-N 490.556 4.390 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4296816 WZHHLLUXRCBWQL-RIACCQAKSA-N 490.556 4.044 0 1 JIAF COC(=O)C(C)(C)CCCOc1cc(OC)c(OCCCC(C)(C)C(=O)OC)cc1OC 25975695 XUEKWWWQRPIAIQ-UHFFFAOYSA-N 454.560 4.420 0 1 JIAF CC[C@H](C)c1ncc(CNCCOC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28569226 RVFSZFLJRWJHQF-ZDUSSCGKSA-N 453.427 4.434 0 1 JIAF COC[C@@H]1C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1 40763969 BHOYTVJWMGSIJL-KPAOPYCSSA-N 462.627 4.443 0 1 JIAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCC2CCCCC2)CC1 40950643 MWRPXZDYPLKJHD-UHFFFAOYSA-N 466.022 4.029 0 1 JIAF O=C(NC1CC1)c1ccc(OC[C@H]2C[C@H]2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F 71333762 HGXIXRDSWVTXLX-IAGOWNOFSA-N 458.965 4.483 0 1 JIAF CN1CCC[C@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82081024 STUJYNCISMSXBA-LEWJYISDSA-N 484.021 4.442 0 1 JIAF COc1cccc(CNC(=O)c2ccc(CNC(=O)c3coc(-c4cccs4)n3)cc2)c1OC 82081712 BZFJYSXLBNGNRI-UHFFFAOYSA-N 477.542 4.280 0 1 JIAF CCCCNC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1cc(OC)c(OC)c(OC)c1 82143518 ZHPRSRNQXLUDPS-UHFFFAOYSA-N 494.592 4.363 0 1 JIAF CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)ccc1OC 82212105 MYTMGFYYROICLG-PKTZIBPZSA-N 498.620 4.226 0 1 JIAF COCON1C(=O)/C(=C/c2ccc(F)cc2)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O 84651984 NODOZZAXHXKOPK-FDJRJZQMSA-N 460.505 4.184 0 1 JIAF CC(C)OC(=O)N1CCC(Oc2cccc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1 88385447 DMWMGLDPBZHNNM-UHFFFAOYSA-N 458.580 4.173 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc(OC4CCNCC4)ccn3)cc2)no1 95559120 PSABAQPTDYJLPZ-UHFFFAOYSA-N 478.553 4.394 0 1 JIAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@@H]1COCC[C@H]1NC1CCC(O)CC1 96170662 RQQWLVALPZIIHC-LHUBUQBQSA-N 461.546 4.307 0 1 JIAF O=C1c2ccccc2[C@](N[C@H](CO)[C@@H](O)c2ccccc2)(c2ccccc2)N1Cc1ccccc1 169354761 JAWSNXONTCNKDG-UNRZKBSHSA-N 464.565 4.228 0 1 JIAF CNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 204186413 QMHLCPSPYZONNJ-UHFFFAOYSA-N 473.864 4.424 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@]2(C)CC[C@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 221517914 QDUVMXKXDXAPQY-QPPBQGQZSA-N 486.494 4.127 0 1 JIAF O=C(NS(=O)(=O)N1CCCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 225232331 OZPDALRKJRELDR-UHFFFAOYSA-N 476.614 4.369 0 1 JIAF O=C(Nc1ccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1)c1ccc(Br)cc1 586985232 LYDQGJZJBPKRHL-UHFFFAOYSA-N 472.320 4.491 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1 587169313 BFCGKJNRXIWCFM-IBGZPJMESA-N 473.913 4.210 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(/C=C\c3cccc(I)c3)nc-2[nH]1 587183639 FRKSXUPPMUZTTI-KTKRTIGZSA-N 469.286 4.397 0 1 JIAF FC(F)(F)Oc1cc(Br)c2[nH]c(-c3nccnc3I)nc2c1 587186739 QZRMYSOTLBUSEL-UHFFFAOYSA-N 485.001 4.286 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587230426 JCNACZGUXMZFKE-MOPGFXCFSA-N 491.013 4.054 0 1 JIAF Cn1ncc(I)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336186 MAHZZINRMQGSJQ-YLJYHZDGSA-N 478.261 4.144 0 1 JIAF COC(=O)c1ccc(OCCOc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587440940 ITLMOCJVSRPREY-ATIYNZHBSA-N 460.482 4.428 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CC3(C[C@@H]2[C@@H]1C(=O)OC)OCC(C)(C)CO3 587481191 AOXPMCDVAUHUAC-KCAXONCHSA-N 458.551 4.037 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3c(c1)OCCOCCOCCOCCO3)CC2=O 587493669 UXPAXYUJUKZUQU-HHHXNRCGSA-N 486.561 4.046 0 1 JIAF O=C1C[C@]2(C[C@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)Oc2c1ccc1c2CCCC1 587502110 TUBHFQYDLGJSCW-SBUREZEXSA-N 459.420 4.278 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)c(O)c1 587666012 XBMKRMPYYJAQBH-UHFFFAOYSA-N 473.529 4.321 0 1 JIAF CCN(CC)C(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC 653812637 KYMZVQMLMLBVGZ-VQTJNVASSA-N 471.550 4.127 0 1 JIAF CCCCc1cn([C@H](CN2CCN(CCO)CC2)c2ccc3sc4ccccc4c3c2)nn1 653866684 CYOBFMQXDBAPLC-XMMPIXPASA-N 463.651 4.188 0 1 JIAF COC(=O)[C@H]1CN(Cc2ccccc2)C[C@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961788482 SRQWMOHZIXXCGF-GIGWZHCTSA-N 491.632 4.338 0 1 JIAF CC(C)(C)OC(=O)C[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700130 FRRSJZBHHSBKKZ-PGRDOPGGSA-N 453.432 4.419 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C(Cl)=C(C(=O)O)c3ccccc31)N(C(=O)c1ccccc1N)CC2 963136980 HFWXVNAAMYBWOF-HHHXNRCGSA-N 490.943 4.276 0 1 JIAF Cc1ccc(O)c(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)c1 1772586196 QDXIOLNSFIPXBH-UHFFFAOYSA-N 485.509 4.431 0 1 JIAF Cc1cccc(-n2nccn2)c1C(=O)N1CC[C@H]1c1nc(-c2ccccc2OC(F)(F)F)no1 1772636201 ZDOQWSZXKCWNPC-INIZCTEOSA-N 470.411 4.112 0 1 JIAF COc1ccc(/C=C/c2nc3ccc(Br)cc3c(=NCCCN3CCOCC3)[nH]2)cc1 1857602705 KTAVXPMVKUGNHQ-BJMVGYQFSA-N 483.410 4.127 0 1 JIAF Cc1c2c(c(C)n1-c1cccc(Cl)c1)C(=O)N(CN1CCN(c3ccccc3F)CC1)C2=O 1857603800 KBRVEXFINIFEFA-UHFFFAOYSA-N 466.944 4.262 0 1 JIAF CCCN1C(=O)[C@H](C)c2cc(C(=O)CN3CCN(c4noc5cc(Cl)ccc45)CC3)ccc21 1857765572 LVZMEOVUHPCHCH-MRXNPFEDSA-N 466.969 4.346 0 1 JIAF CC=C[C@@H]1C=C[C@@H]2[C@@H]3C[C@H](C)CC[C@@H]3[C@@H]3Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@@H]4C(=O)[C@@H]1[C@H]23 2356616049 QHZOVZGDOREFMP-WNPIYFCGSA-N 459.586 4.125 0 1 JIAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2CCCCC[C@@H](CO)C2)OC(C)=O)ccc1O 2356776145 QUAWRHZNVIINSL-AZKZNFPZSA-N 450.572 4.166 0 1 JIAF CC(=O)O[C@@H]1C[C@H](C(C)C)[C@H]2[C@@H]([C@@H]3CC(C)=CCC[C@](C)(OC(C)=O)[C@@H]2O3)[C@@]1(C)OC(C)=O 2356796049 MTJWETZSQLPIOA-HYKQZRLOSA-N 464.599 4.368 0 1 JIAF Cc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(C[C@H]2CC(c3cccnc3)=NO2)n1 36387833 MSPDRVNZCPQVKU-OAQYLSRUSA-N 495.539 4.105 0 3 JIAF C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61905368 DAHCOVORKAWMLA-QFIPXVFZSA-N 495.428 4.052 0 3 JIAF CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C)C(=O)C1CCCCC1 61908731 ITVOAGPXVZSOOT-UHFFFAOYSA-N 478.593 4.257 0 3 JIAF COc1cccc([C@@H](C(=O)NC2CCCC2)N2CCN(c3cc(C)nc4ccccc34)CC2)c1OC 95600368 JAGDRTDWJWWQMT-MHZLTWQESA-N 488.632 4.483 0 3 JIAF CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 2459324 ZFORBOSNSLLFRW-UHFFFAOYSA-N 467.360 4.103 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccc(F)cc1)[C@@H](c1ccccc1F)N(C)C2=O 4799111 VJOXXUMXOQQXQP-BJKOFHAPSA-N 466.484 4.209 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4nccc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13800202 DKEIJHBYXUNGCD-FQYQUSJJSA-N 452.554 4.153 0 1 JIAF COCCN[C@H](C(=O)NCc1ccccc1)c1ccc2cc(C(=O)Nc3ccccc3N)sc2c1 28976289 RMWIMEUWXWFWAN-VWLOTQADSA-N 488.613 4.329 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C5CC5)oc4cc3CC2)n1C 29127422 XHDPHPBWQCZQAX-UHFFFAOYSA-N 464.595 4.380 0 1 JIAF O=C(NCC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 38851382 JJOFHTMQOOJCKZ-BJKOFHAPSA-N 479.536 4.381 0 1 JIAF CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]1C[C@@H]3O 44405643 ZAGSMKWHSPITNU-AZAFKCFLSA-N 488.709 4.118 0 1 JIAF CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(C3CCCC3)cc(N3CCOCC3)nn12 64539553 XDVGOTSZLWMOEJ-UHFFFAOYSA-N 457.571 4.134 0 1 JIAF CCOC(=O)C1=C(C)N[C@@H](SC)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 64548586 RBWWSJPRZYDYSO-ISKFKSNPSA-N 452.555 4.396 0 1 JIAF Cn1ncc2c(N(Cc3cc(=O)[nH]c4c(F)c(F)ccc34)c3cccc(Cl)c3)ncnc21 82156338 FVSIJTPSJWTFGY-UHFFFAOYSA-N 452.852 4.475 0 1 JIAF CCC[C@@H](Oc1cnn(-c2ccc(C(F)(F)F)cn2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 82158058 JSHHXJUTOPWIEV-LJQANCHMSA-N 476.455 4.411 0 1 JIAF O=C1CCCN1CCCn1c(-c2ccsc2)nc2c(NCc3cccc(F)c3)ncnc21 82181598 XRLKBFITLKROBQ-UHFFFAOYSA-N 450.543 4.319 0 1 JIAF COc1cc(/C=C2\CCCN3C[C@@H]([C@H](O)c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1 95574594 MKCTWUJBJTWLGJ-QARXTCPESA-N 480.515 4.393 0 1 JIAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 95900040 SJZOBQPULFHEFI-RXDHMRHRSA-N 497.567 4.303 0 1 JIAF CCN1CCN(c2cccc(Nc3nc4c(-c5ccc(P(C)(C)=O)cc5)cccn4n3)c2)C(=O)C1 96169727 ZUNWJKKWGIHHOG-UHFFFAOYSA-N 488.532 4.056 0 1 JIAF Nc1n[nH]c2cc(F)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5occc5c(F)cc43)cc12 103230393 BTKWBCZIKWAPPQ-UHFFFAOYSA-N 475.411 4.226 0 1 JIAF C[C@@H](CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)C(=O)O 118924894 NKHARVSPBOBBTD-MAXYYMFUSA-N 450.660 4.475 0 1 JIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccn1)CC2 144162098 IFPBEYJMAGQLHB-UHFFFAOYSA-N 463.509 4.181 0 1 JIAF COc1ccc(C[C@@H](CO)NC(=O)c2cccnc2Oc2ccc(Nc3ccccn3)cc2)cc1 150273068 ADXCPNOGHXWWRK-NRFANRHFSA-N 470.529 4.355 0 1 JIAF CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CC(NC(=O)c2ccc(OC)c(F)c2)=CCC1 167129000 BQRYSUAKKHQWCB-OAQYLSRUSA-N 475.524 4.101 0 1 JIAF O=C(c1ccccc1)c1cccc(NS(=O)(=O)c2ccc(I)cc2)c1 169326018 XENNERKLVXFAFF-UHFFFAOYSA-N 463.296 4.323 0 1 JIAF O=C(c1ccncc1)[C@H]1C(=O)c2ccccc2[C@@H]1[C@]1(O)c2ccccc2C[C@H]1[C@H](O)c1ccncc1 195517978 DPCWJOJSRMXKQG-COJYKABBSA-N 476.532 4.049 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 299880896 NAYBKILULJVYCT-ODOSVJCGSA-N 472.557 4.120 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(F)cc(C(=O)O)c3[nH]2)CC1 587091638 LYANNXOQZYSBCW-UHFFFAOYSA-N 461.412 4.205 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2c1 587167431 NDAZDXXRVIFENM-FQEVSTJZSA-N 459.547 4.149 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nncc(-c4ccccc4)n3)c(=O)c3ccccc23)c(O)c1 587664382 FVWHNNFUYXKTTF-UHFFFAOYSA-N 464.529 4.457 0 1 JIAF CCn1cc(I)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587733123 NSUMBWSFXNBRSC-ABKXIKBNSA-N 478.147 4.207 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587763483 ZLVVADSVWHLLMU-UMLSUDCWSA-N 485.394 4.138 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12)OCC(C)(C)CO3 587836931 CCJMRUHNPVDARL-SPTHZDMBSA-N 496.417 4.306 0 1 JIAF C=CS(=O)(=O)N(C)CCN(C)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)o1 621485613 BGPSSOGDNPZOEV-UHFFFAOYSA-N 484.418 4.461 0 1 JIAF CN1CCN(Cc2ccccc2[C@]2(c3cc(F)cc(F)c3)c3ccsc3CCN2C(N)=O)CC1 962698312 GTIUDJDSSRSDDO-AREMUKBSSA-N 482.600 4.002 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccc(CN3CC=CC3)cc1)(c1cc(F)cc(F)c1)NCC2 962923739 JRHVHOVODAZLSG-LJAQVGFWSA-N 473.567 4.476 0 1 JIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC)c(OCC(=O)NCC(F)(F)F)c2)N1 962946849 LZUQUHYTBXSOOO-OYHNWAKOSA-N 461.484 4.248 0 1 JIAF CC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1 1857551017 JTYDPPQNZSHIQR-OAQYLSRUSA-N 478.597 4.381 0 1 JIAF COc1ccc(OC)c(CCn2cnc3ccc(-c4ccc(NC(C)=O)cc4OC)cc3c2=O)c1 1857555738 QIUZDABWOLZPEX-UHFFFAOYSA-N 473.529 4.290 0 1 JIAF O=C(NC[C@H]1[C@@H]2CN(C(=O)[C@H]3C[C@@H]3c3cc(Cl)cc(Cl)c3)C[C@H]12)c1ccc2nc(O)oc2c1 1857744822 KHZMEQOJTDVAEP-ZRSRNVLSSA-N 486.355 4.078 0 1 JIAF CCOc1ccc(CNC(=O)[C@H]2OCC(=O)N(c3ccc(F)c(F)c3)[C@@H]2c2cccc(C)c2)cc1 1857755998 ITAQABCPAUGHMZ-FTJBHMTQSA-N 480.511 4.461 0 1 JIAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(N2CCN(C)CC2)cc1 1857758975 KCFDNXXRUXUKRG-UHFFFAOYSA-N 494.665 4.121 0 1 JIAF COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OC(C)=O 2356842646 MWUBEKFSCVGPKW-VHZODVPMSA-N 462.627 4.316 0 1 JIAF COc1ccc(-c2cc3nc(NCc4ccc(NC(C)=O)cc4)n(C)c(=O)c3s2)cc1OC 61897914 PDVPFNXGOLTRDZ-UHFFFAOYSA-N 464.547 4.250 0 3 JIAF COc1ccc(Br)c(Cn2c(C)c(C(=O)N(C)Cc3ccc(F)cc3)sc2=O)c1 61925990 RTVXAUVTZLFDDQ-UHFFFAOYSA-N 479.371 4.449 0 3 JIAF CC(C)(C)NC(=O)[C@@H](c1ccncc1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95566480 LNNRINZOWGZLAC-XMMPIXPASA-N 451.530 4.444 0 3 JIAF O=C(Nc1cccc(OC(F)(F)F)c1)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12 205235187 IPTHQBSLNROQIP-UHFFFAOYSA-N 480.830 4.343 0 3 JIAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 777168 NOWFIZUACRGBIN-AOHZBQACSA-N 470.610 4.149 0 1 JIAF COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCCCN1CCN(c2ccccc2OC)CC1 13586513 UGKGEWQQNWUAQP-DEOSSOPVSA-N 451.611 4.190 0 1 JIAF CC(C)(C)CCNC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 13827171 XXPKZGJSABLLHH-DXKRWKNPSA-N 454.567 4.362 0 1 JIAF O=C1C[C@H](c2ccccc2)N2CCCN(CCCCN(C(=O)/C=C/c3ccccc3)CCCN1)C2=O 14681271 SJYAYUHCOAQDTC-ZSNJSTEGSA-N 488.632 4.088 0 1 JIAF CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@@H](/C=C/c1ccc(C(=N)N)cc1)OCc1ccccc1 26249570 UDIRJUBJLVZQGI-XOJVXBCLSA-N 477.605 4.309 0 1 JIAF COc1cc2nc3c(c(N)c2cc1OC)CC[C@@H](CNC(=O)c1ccccc1C(F)(F)F)C3 27550213 QIOOWTWBRUIBKP-CYBMUJFWSA-N 459.468 4.388 0 1 JIAF O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(C[C@H]2COc3ccc(F)cc3O2)CC1 27887804 RMOJOCRNHWGFGB-AWEZNQCLSA-N 452.313 4.252 0 1 JIAF CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(C[C@H](O)CNC(C)C)c1=O 29210091 FSLOCJIITKZHNS-HXUWFJFHSA-N 474.388 4.446 0 1 JIAF CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC(F)F)CC1 38912371 RWKLFTCEZFKQEO-AREMUKBSSA-N 491.529 4.333 0 1 JIAF COc1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3nc4ccccc4s3)s2)c1 40933878 JDNCPFUFQYSBCS-UHFFFAOYSA-N 453.545 4.464 0 1 JIAF COc1cccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)c1 45497036 MBXBOQPTUMHFIF-VWLOTQADSA-N 460.574 4.171 0 1 JIAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCOc3cccc(Cl)c3)C2)C1=O 82155110 TUGRFNXQHMADFI-MOPGFXCFSA-N 484.980 4.187 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2ccccc2OCc2ccccc2)C1 82198532 DWOLDUSHFSYVIQ-JZUMHQTLSA-N 496.648 4.189 0 1 JIAF Oc1ccc(CCNc2nc(NCc3cccc4ccccc34)nc(NC3CCNCC3)n2)cc1 84741147 BIGYNEVIGWUZRV-UHFFFAOYSA-N 469.593 4.161 0 1 JIAF CN(CCc1ccccn1)c1nc(-c2ccncc2)nc2c1CN(C(=O)c1ccc(Cl)cc1)CC2 95559108 SDEUBCMETIXXFB-UHFFFAOYSA-N 484.991 4.464 0 1 JIAF Cc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ncc(S(C)(=O)=O)cc1Br 95576460 WVYRHNMFOXUGGH-UHFFFAOYSA-N 468.300 4.268 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2 95680950 WNEJRGGGAXAKRF-MPCDZSKCSA-N 485.600 4.180 0 1 JIAF CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)CC2)CC1 101091845 OCDNDDLEORDHLQ-PSWAGMNNSA-N 471.667 4.027 0 1 JIAF CCOc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 102755324 RTFZDKUDNXTDBJ-HKUYNNGSSA-N 488.544 4.213 0 1 JIAF CCN1C(=O)c2cc(C)nc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c2C1=O 103236938 DTOXZAUVNHRCQB-UHFFFAOYSA-N 471.922 4.252 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cccnc2SC)C1 104554258 ACHCJBZQMFJWRA-RLZRBERESA-N 473.683 4.390 0 1 JIAF Cc1nn(C)c(C)c1[C@@H](C)NC(=O)COc1cc(C(F)F)c2c(-c3ccccc3)nn(C)c2n1 117515476 CESWXAPSIOXDGJ-CYBMUJFWSA-N 468.508 4.179 0 1 JIAF CC(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 167398675 NLNARTQRFMZFJV-UHFFFAOYSA-N 483.572 4.155 0 1 JIAF C[C@@H]1O[C@H](SCCCc2ccc(C(F)(F)C(F)(F)c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O 253852683 MQUREFZLPJNJOK-VQNOPNDPSA-N 474.516 4.064 0 1 JIAF C[C@H](NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 299886828 XVNYNXRFNGMDNB-PINLKFFASA-N 477.448 4.432 0 1 JIAF O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccccc1OC(F)(F)F 473124856 XLHGMYQRCAHOKD-UHFFFAOYSA-N 494.491 4.124 0 1 JIAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@@H](C(=O)c2cccs2)S3)cc(OC)c1OC 473169294 NABJQBRXVYFMSG-PXNSSMCTSA-N 484.559 4.267 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc4c(c3[nH]2)CCCC4)cc1 586953372 SWJJRTZLWHUOPB-NRFANRHFSA-N 484.622 4.294 0 1 JIAF Cc1csc(SCc2ccc(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)cc2)n1 587022163 VDGOFIRLCKSIJJ-UHFFFAOYSA-N 493.658 4.037 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2c(O)nc(S)nc2[nH]1 587073211 GWKDAFAHPPVDFS-NRFANRHFSA-N 461.975 4.470 0 1 JIAF CC(C)OC(=O)C1(c2nc3c(Br)cnc(Br)c3[nH]2)CC(F)(F)C1 587130492 LONPHGRWOLXPPK-UHFFFAOYSA-N 453.081 4.101 0 1 JIAF COc1cc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2cc1OC 587140746 KHDIXOXNOQADKT-KRWDZBQOSA-N 455.939 4.438 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc(F)cc1 587169665 GSBNLINKQXQDSH-SFHVURJKSA-N 450.417 4.184 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(CCO)cc2[nH]1 587217827 DRFQFKLDJJVGMZ-HXUWFJFHSA-N 453.539 4.187 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587231734 PNURMWAAKVAWDJ-HUUCEWRRSA-N 452.393 4.397 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2cc(I)cc(C(F)(F)F)c21 587385852 GNBMBLNUVHSNGA-KRWDZBQOSA-N 488.203 4.013 0 1 JIAF Cc1ccc2nc(N3C[C@H](C)O[C@@H](C)C3)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1 587526177 OQAUNBHYJGOQKC-BSRJHKFKSA-N 473.573 4.202 0 1 JIAF CCOC(=O)c1nnn(-c2c(C)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1C(=O)OCC 587628566 VHDJLKHNRDPORM-UHFFFAOYSA-N 478.349 4.448 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587696219 DODHNADXOWWXAV-PRWKNARSSA-N 454.723 4.152 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587840618 LNQZWQSBLDTGIG-JEOXALJRSA-N 475.811 4.338 0 1 JIAF O=C(c1cccc(Cn2ccnc2)c1)N1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 618017057 AUEDNMNXXIWUHL-UHFFFAOYSA-N 486.616 4.075 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(CCCCC(=O)c1ccc(C3OCCO3)s1)NCC2 962927123 DUIXJBRYEGHDNF-RUZDIDTESA-N 456.608 4.300 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12CCc1c(Br)cccc12 963135035 CUYVZHVVMWQUBA-FOIQADDNSA-N 465.369 4.342 0 1 JIAF COc1ccc2c(c1OC)[C@](c1ccccc1)(c1cccnc1O)N(C(=O)c1ccccc1N)CC2 963137171 GLTDRDQYOQYCHK-LJAQVGFWSA-N 481.552 4.377 0 1 JIAF COC1=C(c2ccccc2)Oc2cccc(OC)c2[C@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963229444 LCRFRERHYMOTDL-MNNSJKJDSA-N 480.520 4.494 0 1 JIAF CC(C)C(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1 1772643796 HKZWDDGISFFTQJ-UHFFFAOYSA-N 470.442 4.225 0 1 JIAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356320511 OIWBIWGVOQEUSJ-DBMPTCOXSA-N 475.630 4.478 0 1 JIAF COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H](OC(=O)C=C(C)C)[C@](C)(O)[C@@H](C)C3)OCO2 2356629700 NSSVWLXEWPFEIY-BFSFZQDASA-N 498.528 4.322 0 1 JIAF Cc1nc(C=C[C@@H]2CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 2356726282 SZLNOQJINZWMEH-VNTSLDCZSA-N 463.640 4.486 0 1 JIAF C[C@H](CC(C)(C)C(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356827441 HQPHGZUTNNVZLH-OLIBOGHDSA-N 477.686 4.230 0 1 JIAF CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1 13478686 DYAWCHJNHSCNNV-NVQXNPDNSA-N 496.995 4.122 0 3 JIAF Cc1ccc([C@@H]2C[C@H](C(F)F)N3NC=C(C(=O)Nc4cnn(Cc5ccccc5C)c4)C3=N2)cc1 104007939 MFMAXOPRRKNYSO-XZOQPEGZSA-N 476.531 4.368 0 3 JIAF O=C1CCC[C@H]2[C@@H](Cc3ccccc3)[C@@H](NS(=O)(=O)c3cccs3)CC[C@]23CCCN13 206040821 CCTUHKQOCGIOOI-MDAIXWLXSA-N 458.649 4.209 0 3 JIAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1cccc(C)c1 13777680 CXMYVFCHMOZRRY-LJAHQNNKSA-N 455.558 4.123 0 1 JIAF CCOC(=O)c1cc(C)n2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2n1 13861601 UCDCOYIAJJOVDL-UHFFFAOYSA-N 453.495 4.091 0 1 JIAF CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@@H](CC(=O)O)C(=O)N(CCC1CCCCC1)C2 26508370 XZIITQXUTRLVIH-SANMLTNESA-N 497.680 4.094 0 1 JIAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@H](n3cnc4c(NC5CC5)nc(N)nc43)C1)OC2 26728145 IRYJGKPAUCFPPO-PFYLGOHCSA-N 468.454 4.142 0 1 JIAF COc1cccc(-c2cn(Cc3c(F)cccc3Cl)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F 28476965 VOLAJFMZWKUZQP-QFIPXVFZSA-N 497.929 4.366 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@@H](COc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)C1 35879892 RPYQUGXPMBMCEV-MRXNPFEDSA-N 450.539 4.355 0 1 JIAF Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc(C(=O)NCCNCc4ccccc4)cc3)c2N)n1 45186726 MBZGPKYRNWTARB-UHFFFAOYSA-N 494.521 4.363 0 1 JIAF CN(C)C(=O)c1ccc(CN(Cc2ccc3c(c2)OCCO3)Cc2ccc3c(c2)OCO3)cc1 45192715 KLUKAIRIBLVDJY-UHFFFAOYSA-N 460.530 4.091 0 1 JIAF COc1cc(C2=C(c3cn(COC(C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC 45497669 ZFKGDYZACMFEDS-UHFFFAOYSA-N 450.535 4.480 0 1 JIAF CCOC(=O)C1=C(C(F)(F)F)NC(=O)N[C@@H]1c1coc2ccc(-c3ccccc3)cc2c1=O 71333819 UDZMHPLBMQSMHB-GOSISDBHSA-N 458.392 4.193 0 1 JIAF CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(C)=O)n3)cc2CC1 72175492 PCAABRMAORWYHN-FGZHOGPDSA-N 457.022 4.153 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2ccccc2OCc2ccccc2)C1 82207685 FTBJQURAPGWZQG-CDCCBSOTSA-N 494.632 4.085 0 1 JIAF CC[C@H]1Cc2cc(O)ccc2-c2c(OCCO)cc3c(c21)C[C@@H](O)[C@@H](c1ccc(O)c(OC)c1)O3 85568210 DHCLIIHAOZIODH-GKFXPGOXSA-N 478.541 4.231 0 1 JIAF biogenic,in-vitro CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3cn(C)cn3)cccc2C1=O 95665564 XWTJCMHBQLQNNL-HXUWFJFHSA-N 496.011 4.069 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4nccc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101026973 DKEIJHBYXUNGCD-GSDPDGKRSA-N 452.554 4.153 0 1 JIAF COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)c(F)c1 114345822 IYNSWVUZXHZPEQ-CQSZACIVSA-N 459.481 4.302 0 1 JIAF Cc1cc(-c2n[nH]c3c2CN(C(=O)N[C@H]2CCCN(Cc4c(C)cccc4C)C2)CC3)ccn1 144503273 BMLDNUUXMVAJJN-QFIPXVFZSA-N 458.610 4.129 0 1 JIAF CN1CCC(C(=O)N[C@@H]2CC=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)CC1 166246933 DBDWUVPYTNAFQF-XMMPIXPASA-N 459.594 4.023 0 1 JIAF CN1CCN(CC(=O)O[C@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 169370610 OUNJNJICLLAMIU-FRPUBETFSA-N 487.688 4.362 0 1 JIAF CC1=Nc2ccnn2[C@H](c2cc3ccccc3o2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720836 TUGYKJSAFVVHHI-LOSJGSFVSA-N 457.509 4.429 0 1 JIAF CC(=O)Nc1ccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)OCC3=O)CC2)cc1 230567163 FXRMMPUHDORFTL-UHFFFAOYSA-N 483.612 4.412 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@H](O[C@@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@@H]1C 255264647 SKAKJPNQCVOEEY-KTFFIBKXSA-N 492.653 4.405 0 1 JIAF COc1ccc(/C=C\C(=O)O)c(OCc2cn(C[C@H](O)c3ccccc3)nn2)c1CC=C(C)C 299825808 FXGIHAXZDKXAKJ-OVTQYCMBSA-N 463.534 4.206 0 1 JIAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)cc1 586946540 LXUSAORSMFXQIH-ZDUSSCGKSA-N 459.877 4.359 0 1 JIAF Oc1nc(O)c2cc(CCN3CCC(O)(c4ccc(Cl)cc4)CC3)c(-c3ccc(F)cc3)nc2n1 587369904 RHQDYLJLQBTDAG-UHFFFAOYSA-N 494.954 4.422 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587370832 XZCDNARGLDVIME-JTHBVZDNSA-N 475.925 4.497 0 1 JIAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)CC(=O)c1ccc3c(c1O2)CCCC3 587518715 NYQYXJDHDDSHKN-WXVAWEFUSA-N 463.530 4.244 0 1 JIAF Cn1cc([C@]2(c3ccccc3C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C(=O)O 587574143 ATIPWHVHLLNSOW-AJTFRIOCSA-N 485.448 4.033 0 1 JIAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587591743 WUYAKUCBSYWHPW-VBOOUTDYSA-N 457.526 4.438 0 1 JIAF COc1ccc([C@@]2(c3ccc(N)cc3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1OC 962635946 LAWVQDONEROCPR-HOYKHHGWSA-N 488.462 4.075 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@]3(C2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c23)C1 962647063 XMRMZDPCJBMALJ-RXYZOABWSA-N 470.488 4.191 0 1 JIAF COCCN1C=C[C@@]2(NCCc3cc4cccc(OC)c4nc32)[C@@H](Cc2ccc(Cl)cc2)C1=O 963059289 QLQDHFPUOACCGU-WXVAWEFUSA-N 477.992 4.099 0 1 JIAF COc1ncccc1[C@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199116 WBKOMOQGZARLBU-UWJYYQICSA-N 463.843 4.048 0 1 JIAF Cc1c(O)ccc2c1[C@@](C)(CSc1nnc(-c3cccc(Br)c3)o1)N[C@H](C(=O)O)C2 963507509 IBHLSSCGZKGJFR-YCRPNKLZSA-N 490.379 4.120 0 1 JIAF O=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1 1772636821 CXNJUTQWZIVOQW-OAHLLOKOSA-N 479.459 4.113 0 1 JIAF COc1c2c(cc3c1C(=O)[C@]1(O)c4ccc(OCC=C(C)C)cc4O[C@@H]1O3)OC(C)(C)C=C2 1857539344 HGPPOLNEAFOPEE-AOYPEHQESA-N 450.487 4.406 0 1 JIAF N=c1nc2sccc2c(N2CCC(N3N=C(c4ccc(F)c(F)c4)[C@H]4CC=CC[C@H]4C3=O)CC2)[nH]1 1857579282 BIUDBARWGBKKPN-DLBZAZTESA-N 494.571 4.180 0 1 JIAF Cc1cc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)ccc1-c1c(Br)cnn1C 1857606817 MJUURECUOVKVHM-PZJWPPBQSA-N 471.374 4.173 0 1 JIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccc(C)o2)[C@@H]1c1cn(C)c2ccccc12 9561076 AXICFNJHGUUMFT-FTJBHMTQSA-N 471.557 4.323 0 1 JIAF COc1ccccc1N1CCN(C2=N[C@H](Cc3ccccc3)C(=O)N2c2ccc(C)cc2)CC1 9643972 HLHOMMLLDFSCPJ-XMMPIXPASA-N 454.574 4.140 0 1 JIAF COc1ccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccc(F)cc4)cc3)C2)cc1 15672009 UAUNQUZGMUXHOU-KAYWLYCHSA-N 478.564 4.169 0 1 JIAF biogenic CC(C)C[C@H]1CS(=O)(=O)N(COP(=O)(OCc2ccccc2)OCc2ccccc2)C1=O 27626227 RJOFPDLEJMTKGB-NRFANRHFSA-N 481.507 4.337 0 1 JIAF CCCCc1nc(Cl)c(COC)n1Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 28760738 ZBGYAZYHZXKTES-OAQYLSRUSA-N 483.996 4.500 0 1 JIAF CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc3c(cc2C1)OCO3 28766498 NICLIIXTMHASHP-OAQYLSRUSA-N 455.551 4.249 0 1 JIAF Cc1nnc2n1C1=C(C(c3ccccc3Cl)=N[C@@H]2C)[C@@H]2CCN(C(=O)C3CC3)C[C@H]2S1 36331794 HKRNLAZEYNQDEI-XHBKTUGNSA-N 453.999 4.346 0 1 JIAF CC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N(C)C(=O)c2ccc(-c4ccccn4)cc2)C3)CC1 38149886 NNPLHKJFMDINKF-NDEPHWFRSA-N 482.628 4.042 0 1 JIAF CC[C@@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)c1ccccc1 40422250 ATJHVNRESWKJTC-VPAMPMNXSA-N 477.326 4.387 0 1 JIAF CC(=O)O[C@H]1C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)C(C)(C)O3 40848326 GSNXGUOJUUWZMV-LVUNOUHFSA-N 486.605 4.067 0 1 JIAF CCS(=O)(=O)N1CCc2c(ccc(C)c2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1 43071591 TZNWYRWJMOFSOQ-UHFFFAOYSA-N 458.477 4.042 0 1 JIAF Cc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1 71317377 IAVMNGJNMUJPOX-UHFFFAOYSA-N 474.609 4.278 0 1 JIAF COC(=O)c1ccc(NC(=O)CSc2nncnc2-c2ccccc2Cl)c(Br)c1 95562227 NCGHUBKTRLOEFI-UHFFFAOYSA-N 493.770 4.472 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95686916 TVFIPTUYDRXCGZ-ISJBWFOZSA-N 496.652 4.224 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C 95867429 BPHAQERUQOHSPG-MHPIHPPYSA-N 459.631 4.031 0 1 JIAF CCC[C@@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96269728 KBTXZIXVSUVLMF-LJQANCHMSA-N 475.471 4.444 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 100756507 CLJNZEHDBPMUPX-OUIUGUIISA-N 487.593 4.339 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 100756512 CLJNZEHDBPMUPX-LUKUFRGTSA-N 487.593 4.339 0 1 JIAF CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H](C)O)sc2ccncc21 117683601 GTPXWSRXESPRJW-WLBMUGLSSA-N 453.486 4.417 0 1 JIAF Cc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cccnc4)c3)ccnc21 169703578 FYUXFTKZICGKDF-UHFFFAOYSA-N 463.423 4.094 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4cccnc4c3)c2)c2cncnc21 169707668 IDANMPOQSYEREC-UHFFFAOYSA-N 450.502 4.368 0 1 JIAF Cc1ccc(-n2nc([C@H]3CCCN(Cc4cncs4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204757452 ANKCCOTVFOUZBY-IBGZPJMESA-N 498.616 4.312 0 1 JIAF Cn1ccc([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)n1 207537266 RCDKWQHFIJMQDJ-QHCPKHFHSA-N 494.958 4.266 0 1 JIAF COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cnc1OC 211156227 ZVQWWVVTWJLQAK-UHFFFAOYSA-N 495.891 4.366 0 1 JIAF Cc1cc(C(=O)N2CC[C@H]2c2noc(-c3ccccc3OC(F)(F)F)n2)c(-n2nccn2)cc1C 218126037 NVMMJCQLJCPAQZ-KRWDZBQOSA-N 484.438 4.420 0 1 JIAF Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2nc(NCC(F)(F)F)[nH]c2c1 219545814 HDARKJYJRLDMQA-UHFFFAOYSA-N 457.478 4.030 0 1 JIAF COCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1 299838267 UERXAEFIKPLUCW-UHFFFAOYSA-N 489.494 4.365 0 1 JIAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586958715 LGESRLQVCXTNLX-OAHLLOKOSA-N 453.364 4.069 0 1 JIAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Br)cc(Cl)c2[nH]1 587121257 ZUXCSOMQYKYUQC-UHFFFAOYSA-N 474.668 4.403 0 1 JIAF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587121387 APLTVAVJUIOPCZ-UHFFFAOYSA-N 454.455 4.208 0 1 JIAF CC(C)(C)OC(=O)N1C[C@H](c2nc3c(I)cnc(Cl)c3[nH]2)C(F)(F)C1 587133147 YOXRLBRMXFIWKY-SSDOTTSWSA-N 484.672 4.186 0 1 JIAF N[C@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)c1ccc(Br)cc1F 587142458 AYKCSFHUQXOFMJ-GFCCVEGCSA-N 457.097 4.168 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](CN2C(=O)CCC2=O)(c2ccccc2F)[C@H]1c1ccc(F)cc1 587328100 AVAOZWRVMQVBSH-AHWVRZQESA-N 463.436 4.074 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccccc1)[C@H]1C(=O)Oc4c(O)cccc4C1=O)[C@@H](C2)C3=O 587452985 MULGOZSKMXUICQ-JXVNZYCQSA-N 484.504 4.499 0 1 JIAF COC(=O)c1cc2nc(Cl)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2n1C 587551633 HUWYISLUXADCSD-DENIHFKCSA-N 464.861 4.422 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(C(=O)O)cc3)c(=O)c3ccccc23)c(O)c1 587666044 YQCKDXCKORXBOT-UHFFFAOYSA-N 457.486 4.002 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4ccco4)[nH]n3)c(=O)c3ccccc23)c(O)c1 587668081 YWBBOPVQSVKKJB-UHFFFAOYSA-N 469.501 4.287 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587702310 PEJMURDQODXRII-GIPWTMENSA-N 454.723 4.152 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587733179 PWVAEDOUTRZXPN-XUSGNXJCSA-N 452.295 4.293 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587766643 GYZXZDDMIQPOER-OUPUAYIOSA-N 468.411 4.404 0 1 JIAF COCCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2c3ccccc3nc-2c1O 618016470 WHIGOXGLVMYMNJ-UHFFFAOYSA-N 490.629 4.462 0 1 JIAF COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)ncn2)cc1 653717509 CMMAKNHHPISQKR-YBXDKENTSA-N 487.604 4.487 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2cccnc2OC)c1C 653755690 PVYVBMSDSYXHMV-JWGURIENSA-N 487.604 4.266 0 1 JIAF CC(=O)N1CCC([C@]2(c3ccc(Cl)cc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CC1 962984921 ABLJZLLJAQUXGW-XXBNENTESA-N 483.342 4.373 0 1 JIAF O=C1Oc2ccccc2C(=O)[C@@H]1C[C@@H]1C(=O)Oc2ccccc2[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963097142 FKODPIKQEUMKHF-RCMATUBSSA-N 497.522 4.433 0 1 JIAF COc1ccc(C2=COc3c(ccc(OC)c3OC)[C@]23NCCc2c(C(=O)O)cccc23)cc1 963131919 PIXDLEJJUKQZDC-MHZLTWQESA-N 459.498 4.233 0 1 JIAF COc1cccc([C@@]2(c3ccccc3C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)n1 963142049 KLZGFVDRVVPVAI-BVZFJXPGSA-N 481.574 4.393 0 1 JIAF CCOC(=O)CCC[C@]1(c2ccccc2C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963492397 QUVCFPQJBWKEHT-FDDCHVKYSA-N 465.468 4.295 0 1 JIAF COc1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3=O)cc1)CN2C(=O)Cc1ccccc1 1772571056 XFAHKCINGAYOGO-UHFFFAOYSA-N 469.541 4.406 0 1 JIAF CCN1Cc2cc(NC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)ccc2NCCC1=O 1857586005 XPUPLSFJDSEFKR-JOCHJYFZSA-N 495.649 4.058 0 1 JIAF COc1cccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4ccccc4C3)n(C)n2)c1 1857607497 ZXMXRXCCHDGDFA-UHFFFAOYSA-N 456.502 4.407 0 1 JIAF CCOC(=O)[C@@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccccc3)c21 1857654635 RKPJJIAZSZXHPM-NDEPHWFRSA-N 452.558 4.390 0 1 JIAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356301930 HZLWKBBXVSELAY-TUNNFDKTSA-N 454.590 4.470 0 1 JIAF C[C@H](CCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356345561 USUOYFVGXSARBX-GSGBLKFJSA-N 459.539 4.186 0 1 JIAF COc1ccc(CCCNC(=O)[C@@]2(C)Cc3c(-c4ccc(NC(C)=O)cc4)ccnc3O2)cc1 61903407 DFKLFQKYRXZYSH-HHHXNRCGSA-N 459.546 4.158 0 3 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@@H]3C[C@@H](C(C(C)=O)C(C)=O)[C@H]2C(C)=O)C1 254025929 WWSXFPXFVRGNOL-WTOUMRAZSA-N 472.622 4.365 0 3 JIAF COc1ccccc1N1CCN(CCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)CC1 592852 LLNRWRMBVOIZNV-UHFFFAOYSA-N 457.618 4.282 0 1 JIAF CC(C)(CO)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 4077671 UHFBAKJRJQNDJX-PKOBYXMFSA-N 483.765 4.468 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@@H]1[C@@H](C(C)=O)[C@@H](C(C)=O)[C@@H]1c1c(OC)ccc2ccc(=O)oc12 14860247 WZTQDHIHDRTWFQ-MNHALERFSA-N 488.492 4.208 0 1 JIAF Cc1nnc(N2CCC[C@@H](C(=O)N3CCc4ccccc4C3)C2)c2nn(-c3ccccc3)c(C)c12 20564691 AIJXNDZRDVZXET-HSZRJFAPSA-N 466.589 4.234 0 1 JIAF O=C(O)[C@@H]1CCCN1C(=O)[C@H](CCc1ccccc1)O[P@](=O)(O)CCCCc1ccccc1 26251057 GSBMRFLWDSNFPK-GOTSBHOMSA-N 473.506 4.288 0 1 JIAF O=C1O[C@@H](COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3nccs3)CC2)c(F)c1 27424101 PFDNWVPUTJXYLS-MRXNPFEDSA-N 474.489 4.103 0 1 JIAF N=C(N)c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1 29483481 CHAKXPPMMOYNDT-UHFFFAOYSA-N 488.349 4.358 0 1 JIAF CCC(=N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 40373636 FOFMIPNNNXDVLR-UJLGHMMASA-N 498.627 4.049 0 1 JIAF CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1)c1ccccc1 40394926 KAYFHQUWYCLXEB-NFZGFZLKSA-N 459.336 4.248 0 1 JIAF O=C1OC[C@H](c2ccc(F)cc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 68250276 LGGGGYCAUORKLE-LJQANCHMSA-N 459.416 4.158 0 1 JIAF Nc1nc(Nc2ccc(N3CCOCC3)nc2)nc2c(-c3cnc4ccccc4c3)csc12 68267243 LWLKLYWYERSFEK-UHFFFAOYSA-N 455.547 4.464 0 1 JIAF CC[C@@H](c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 72118210 HOVNDQICBBHRRQ-DEOSSOPVSA-N 469.589 4.091 0 1 JIAF Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2Cl)cc1 84671886 ZKXHKWNPPJVGLA-FSSWDIPSSA-N 462.889 4.398 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cccc(Cl)c1)CC31CCN(C(C)=O)CC1 95865367 DGRBWNDLWRUIED-DEOSSOPVSA-N 482.024 4.270 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3C)cc1 95878519 MINTUMWMERYQBK-RWUBSVTLSA-N 478.614 4.233 0 1 JIAF O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)[C@H](c3ccccc3)NC2=O)cc1 100756269 XEESNKYKNQIVKB-QFIPXVFZSA-N 452.507 4.112 0 1 JIAF Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC[18F])CC2)n1 101428343 PLZOWXHKTJJSQR-MIGPCILRSA-N 489.011 4.291 0 1 JIAF Cc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3cccnc3O[C@@H](C)C(F)(F)F)c12 118885161 VMWUGGDXDFHHFD-ZDUSSCGKSA-N 494.543 4.292 0 1 JIAF CN(Cc1nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc2[nH]1)[C@H]1CCCc2cccnc21 141501583 KIEVKAGTIBNAGZ-SANMLTNESA-N 494.643 4.425 0 1 JIAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)CCc1ccccn1)CC2 143992370 QKHJGKPKWOELML-UHFFFAOYSA-N 462.521 4.431 0 1 JIAF CN(C)C/C=C/C(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1 165499258 BHLOEOVJMXKCRH-CWDCEQMOSA-N 487.938 4.403 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2cccc(C(F)(F)F)c2)cn1 218119210 VMDPHSXVIWXENL-IQUTYRLHSA-N 473.455 4.437 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)[C@H](C)C(=O)[C@H](C)[C@H]2c2cccc(C)c2)CC1 299846455 RFNOCRVQJNWKBM-ZKBLBJRCSA-N 491.632 4.235 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299883489 RKGNKRNFYHIXOI-ODNMKURVSA-N 454.567 4.099 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)cnc2[nH]1 586938433 VWLDIIFRXFRKEL-AWEZNQCLSA-N 469.430 4.110 0 1 JIAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)Cc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586987927 IBXLDFQZFRJYNP-HNNXBMFYSA-N 460.486 4.159 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cncc(Br)c2[nH]1 587108758 UXLYXCYWNLTVNT-CYBMUJFWSA-N 475.290 4.265 0 1 JIAF C[C@@H](c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587127887 BMPKBIUPDIKDSH-ZETCQYMHSA-N 453.849 4.148 0 1 JIAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)c1ccc2c(O)nc(O)nc2n1 587561317 PROOLHIOBAWUJK-DCDUEPPESA-N 453.583 4.027 0 1 JIAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCC(=O)O 587593466 DOKBVIATGWCOLB-WIOPSUGQSA-N 450.443 4.131 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587596220 RJWNMWSQYRHPMK-JYFHCDHNSA-N 474.513 4.374 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc(Br)c(Br)n2C)N1 587680854 JVNZAZYPMMGOEH-KBUNVGBDSA-N 481.989 4.470 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587681576 QGWHVKYIWASXRJ-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cccc(N)c1C(=O)c1cccc(N)c12 587748145 VAEKRMPBELJNEP-RULNZOCKSA-N 452.327 4.123 0 1 JIAF COc1ccc([C@@]2(c3c(N)nc4n3CCC4)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587773106 IABBYIWJUWCAIN-ZAMGYDSWSA-N 471.374 4.148 0 1 JIAF Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CCCc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653826068 FURUKNZZIDSYGS-QZKWORHKSA-N 467.606 4.384 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(CCN(Cc4ccccc4)CC3(F)F)N12 962667268 NKTDCSWUEAYBCO-DQEYMECFSA-N 451.517 4.070 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1c(OCC(=O)O)ccc2ccccc12 963140141 JFSFCFAUYSXPBM-JXFKEZNVSA-N 484.530 4.096 0 1 JIAF Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)[C@H]2CCCCN2)sc1CO 1772649469 NZFAIQJEZJFXEA-XLIONFOSSA-N 462.978 4.345 0 1 JIAF COc1cc(CNC(=O)/C=C/c2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)ccc1O 1857539334 CHJPZTJNUCCZOB-DHZHZOJOSA-N 463.534 4.033 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)[C@@H]2O 2356561638 CXVKTGXJWYRTOT-ZMDDSAINSA-N 472.578 4.092 0 1 JIAF CCCCC[C@H](C=C[C@@H]1[C@H](O)C[C@@H](OC(C)=O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O 2356788342 CCIGRHRMKHXBAQ-KEJFTWOCSA-N 452.588 4.273 0 1 JIAF COc1cccc(NC(=O)N[C@@H]2C[C@@H](c3nc(-c4ccc(OC(F)(F)F)cc4)no3)N(C)C2)c1 2356818396 DTKQRRBAWMVAKD-QAPCUYQASA-N 477.443 4.211 0 1 JIAF O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2cccnc12 61947372 BXFHQJWESXVZLL-UHFFFAOYSA-N 450.360 4.348 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 760617 YYPLLUWAMPSYMN-GGAORHGYSA-N 466.578 4.077 0 1 JIAF COCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc(Br)ccc1OC 2480964 KLBTUIFRBRCJPN-UHFFFAOYSA-N 461.312 4.165 0 1 JIAF O=S(=O)(NCCN1CCC(CN[C@@H]2CCCc3ccccc3C2)CC1)c1cccc2ccccc12 13439451 KHBMCOXJYSUWKL-HHHXNRCGSA-N 491.701 4.367 0 1 JIAF COC(=O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 13446921 CNWRHUHKXZGWJT-SANMLTNESA-N 465.553 4.190 0 1 JIAF COc1cc2c(cc1OC)Oc1ncnc(Nc3cnc(NC(=O)c4cccc(F)c4)nc3)c1NC2 28564602 JGAIDCNKHFJDFV-UHFFFAOYSA-N 489.467 4.137 0 1 JIAF COc1cc(F)c2ccc(NC3CCN(CC4=C[C@H]5CCC[C@@H](C4)N5C(C)=O)CC3)nc2c1 29129315 YVUGHJSCFKMRDF-RTWAWAEBSA-N 452.574 4.359 0 1 JIAF Cn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4ccccc4Cl)c3)nc21 49046786 LECNEZCAWPVSMU-UHFFFAOYSA-N 451.918 4.122 0 1 JIAF CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)c3cccc4c(Cl)cccc34)c3ccccc32)CC1 49047145 VCTMDBUJYNNLFY-JOCHJYFZSA-N 498.048 4.338 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 95699659 JJOVWKSYGTVCJK-KHCICDEESA-N 478.593 4.033 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 95700015 BWPDTACRMIDUAX-UMEGOILYSA-N 488.588 4.133 0 1 JIAF COc1ccc2c(=O)c(Cc3c(OC(C)=O)ccc4ccc(=O)oc34)c(N3CCCC3)oc2c1 101465556 CSEJJSZKNARFFY-UHFFFAOYSA-N 461.470 4.024 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cccnc2SC)C1 104554253 ACHCJBZQMFJWRA-GDRZYPCOSA-N 473.683 4.390 0 1 JIAF O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CC1)NCC2)c1cccnc1 114980475 UDWVXUCBZSIEOQ-DEOSSOPVSA-N 484.021 4.011 0 1 JIAF CCS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1 144087547 MSHZVURBRWELOU-UHFFFAOYSA-N 477.512 4.033 0 1 JIAF CCN1CC[C@]2(CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)C2)C1 144205309 ZRVKSQQBTHPTEW-MHZLTWQESA-N 467.577 4.321 0 1 JIAF CC(C)(C)OC(=O)N1CCN(c2nc3ccc(NC(=O)N4Cc5ccccc5C4)cc3[nH]2)CC1 166009733 FKFGZEZDQFCTPR-UHFFFAOYSA-N 462.554 4.168 0 1 JIAF C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1 169348582 ISFRVZDWCXDHDC-CMDGGOBGSA-N 461.312 4.211 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn4cc(Cl)sc4n3)c2)c2cncnc21 169707912 VXLPMQBWIMXBAY-UHFFFAOYSA-N 479.953 4.182 0 1 JIAF CCc1ncc(Cc2ccc3cccc(NS(C)(=O)=O)c3n2)c2cc(OC)c(OC)cc12 205659572 NGWOCUVASNTNTB-UHFFFAOYSA-N 451.548 4.325 0 1 JIAF Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](CN2CCOCC2)C1 253668072 WQHCMGAEWPSKCB-DKXQDJALSA-N 469.589 4.383 0 1 JIAF CC(=O)O[C@H]1O[C@H]2[C@@H](NC(=O)OC(C)(C)C)[C@H]1CC2(OCc1ccccc1)OCc1ccccc1 254216577 KESHEDNZAORXJW-SBFWRKJZSA-N 483.561 4.318 0 1 JIAF CC(C)CC(=O)O[C@@H]1[C@@H](O)[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O)[C@]1(C)C(=O)C[C@H]([C@H](C)O)[C@@]1(C)CC3 255272230 UUZGDUUMSXNTFL-BPMLTZCDSA-N 490.681 4.195 0 1 JIAF CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1 299835583 WORYSWINWPDBLX-LKJNQYEYSA-N 491.676 4.037 0 1 JIAF C[C@@H](N1Cc2cc(-c3ccccc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 473084627 SUXJPJYNKXNVME-OYLFLEFRSA-N 466.513 4.217 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc3c(cc2[nH]1)OCCCO3 586956421 KFRDTXIGVKQWAP-UHFFFAOYSA-N 477.542 4.151 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2cnnc(O)c2[nH]1 587057072 SAVWIMXJUUCXOV-GWCFXTLKSA-N 466.325 4.495 0 1 JIAF O=C(c1ccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2c1)N1CCN(CCO)CC1 587063080 NQBVBTNQDPRMPX-UHFFFAOYSA-N 474.992 4.224 0 1 JIAF COC(=O)N1C[C@@H]2Cc3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)C[C@H]2C[C@H]1C(=O)O 587098414 UWHDTGVGMPJUKR-GXZWQRSESA-N 456.498 4.011 0 1 JIAF COc1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2cc1OC 587173661 ZTYDZCDZNLVODV-HNNXBMFYSA-N 491.567 4.354 0 1 JIAF Cc1ccc(Cn2nc(C)c([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2SCC(=O)O)cc1 587410652 UUEYWEHCMLVQJM-FQEVSTJZSA-N 451.548 4.322 0 1 JIAF Cn1cc(C(=O)Oc2ccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cn1 587578966 CASFHFSTNKASOR-NVQXNPDNSA-N 456.454 4.222 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587794499 VJQKSXHVMKPSSH-WHEQGISXSA-N 479.438 4.228 0 1 JIAF CC(C)c1nn(C)c2c1[C@@]1(CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)NCC2 962903291 ABKPDLDFYZMZKD-QRJOEMBSSA-N 476.568 4.218 0 1 JIAF CC(C)c1nn(C)c2c1[C@]1(CC(=O)[C@H](n3cncn3)[C@@H](c3ccc(Cl)cc3Cl)C1)NCC2 962914352 FRFGUORRQZEEOC-AVIJNYRZSA-N 473.408 4.171 0 1 JIAF Cc1ccnc2c1CCN[C@]2(c1cccc(Br)c1)c1cccc(CN2CCN(C)CC2)c1 963066469 HPFHIFDEMAEPPO-MHZLTWQESA-N 491.477 4.338 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CCC(=O)O)c1ccc(F)c(Cl)c1 963136789 GFWQTTFRTNBDSE-BTYIYWSLSA-N 484.933 4.290 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cc(F)c(OC)c(OC)c1)N(C(=O)c1ccccc1N)CC2 963151795 HOMYFCRLZWMWQK-XMMPIXPASA-N 466.509 4.230 0 1 JIAF CO[C@@H]1C[C@H]([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)N(C(=O)OC(C)(C)C)C1 963189504 WVKZXANYNCWVFG-BEMMVCDISA-N 478.895 4.023 0 1 JIAF C[C@@H](c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3ccncc3)nc21 1772619248 JNQFWVJJQCBOFV-ZDUSSCGKSA-N 469.459 4.120 0 1 JIAF CC(C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 1772630651 JRPFCODVVSESNZ-FCHUYYIVSA-N 476.602 4.253 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN[C@H](C(F)F)C1 1772643871 DSWRDHDROLBZDO-KRWDZBQOSA-N 452.383 4.120 0 1 JIAF Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@H](O)C3)cc2)c1 1772647245 SEXQYDWLUQKHJQ-DEOSSOPVSA-N 451.588 4.115 0 1 JIAF CC(=O)[C@@H]1C[C@]2(C)[C@@H]3Cc4c(cc(O)c5c4C[C@H](C)OC5=O)O[C@@]3(C)CC[C@H]2C(C)(C)C1=O 2356735514 DPIJZZQCJNEDHA-IQUPVRHXSA-N 454.563 4.424 0 1 JIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccccc1 72134154 GEPPNINABQTBSO-QFIPXVFZSA-N 465.594 4.254 0 3 JIAF Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1 3819188 GFDLWVZOTUWVML-UHFFFAOYSA-N 467.516 4.486 0 1 JIAF CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C)CC3)ccc21 3962827 LFXPBNDNUNSBSH-UHFFFAOYSA-N 462.619 4.430 0 1 JIAF CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C 13798131 UAZXLBLYVQQMNY-VRUIKYSZSA-N 483.738 4.176 0 1 JIAF COc1ccc(CC(=O)NC[C@H](c2ccccc2OC)N2CCN(C3CCCCC3)CC2)cc1 22940881 IPHLJEAOWLQDBF-AREMUKBSSA-N 465.638 4.054 0 1 JIAF CCCN1CCN(C(=O)OC[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 28880208 IUSSQNDJHZUQPS-OAQYLSRUSA-N 492.041 4.014 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCc3ccccc3C2)[C@H]1c1c[nH]c2ccccc12 34861346 XSNSXCPQOCRMOB-VSGBNLITSA-N 478.596 4.253 0 1 JIAF CN(C)c1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1 40845228 LIBSEWDVSYHTJA-DMZKTXOQSA-N 474.945 4.282 0 1 JIAF Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC3 82196174 YZIKRTJOEKDFLP-UHFFFAOYSA-N 468.435 4.026 0 1 JIAF COc1ccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)cc1 84603152 DECBFIYBUIMGPR-UHFFFAOYSA-N 458.360 4.114 0 1 JIAF CCOc1cc(N2CCN(C)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84617225 CZFYYVGYZUSTQK-UHFFFAOYSA-N 453.612 4.245 0 1 JIAF Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(C)c3)cc(N(C)C3CCCCC3)c2C)c(=O)[nH]1 98185776 XKIZIFRQOMJEGT-UHFFFAOYSA-N 461.610 4.400 0 1 JIAF C[C@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@@H](C)Nc4ccc(F)cc4)c3o2)CCO1 116736893 GMWIXYJWVBNHHV-JKSUJKDBSA-N 453.514 4.032 0 1 JIAF COc1cc(C(=O)N2CCC3(CC2)CN(CC(F)F)C[C@H](c2ccccn2)O3)ccc1OC(C)C 148206899 KKWJJTJSYXCGIC-HSZRJFAPSA-N 489.563 4.191 0 1 JIAF C[C@H](Nc1ncnc(N)c1C#Cc1ccccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 209648283 NBPVHANHMVUWDH-KRWDZBQOSA-N 493.958 4.379 0 1 JIAF COc1cc(Cl)cnc1C(=O)Nc1cc(C)c(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1 223541092 JXOVRQCLHXZZQU-IFXJQAMLSA-N 492.832 4.274 0 1 JIAF O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@H](F)C1 225190390 JQZYLRJHGOQEMS-STQMWFEESA-N 483.594 4.403 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCc2ccccc21 261185700 XIGLRHPWOZXGTP-AFARHQOCSA-N 476.621 4.259 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 299880526 MKYZKAFPJXTPKF-NSHGMRRFSA-N 464.324 4.009 0 1 JIAF O=S(=O)(NCCCN1c2ccccc2OCc2cccnc21)c1ccc(OC(F)(F)F)cc1 473112266 CBPLCRZXFACXNU-UHFFFAOYSA-N 479.480 4.379 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)c2)o1 586923184 GHYLWHDIDRGNAR-UHFFFAOYSA-N 452.414 4.048 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)OCCO4)CC1 586927407 XRGLRHBWZRGKED-UHFFFAOYSA-N 499.589 4.174 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587108359 JSEAGCGXQUXGEG-GOSISDBHSA-N 481.496 4.213 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2cc(I)cc(C(F)(F)F)c21 587385858 GNBMBLNUVHSNGA-QGZVFWFLSA-N 488.203 4.013 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc1)[C@@H](C2)C3=O 587440786 BTVDYCMYVGMSHM-RDPSFJRHSA-N 450.535 4.241 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1)(c1conc1C(=O)OCC)CC2=O 587487868 XZESTTPMBJMONJ-RUZDIDTESA-N 451.475 4.427 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587604922 AFFGNUSUGRZLHE-REWPJTCUSA-N 453.516 4.172 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)cc2)N1 587716527 VUMGHRZEHZWFOZ-ADLMAVQZSA-N 480.321 4.429 0 1 JIAF CCOC(=O)N1CCN(c2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)o2)CC1 587763952 AZFHVKYMGIZYGK-RNODOKPDSA-N 466.351 4.083 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587766640 OOVXXLMGDUVISA-QRQCRPRQSA-N 476.390 4.490 0 1 JIAF O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cc(F)ccc1F 653792884 BHMZNXAAMHXXOD-UHFFFAOYSA-N 472.557 4.454 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@](C)(C[C@@H](c3ccc(O)cc3)[C@H]3C(=O)Oc4ccccc4C3=O)c3cccc1c32 963037924 WIASXXNQRDPZNM-OXTDXCAMSA-N 496.563 4.253 0 1 JIAF NC(=O)[C@@H](CCC(F)(F)F)Nc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1 1772579664 YCNLWQSYOWFKBC-CQSZACIVSA-N 475.452 4.186 0 1 JIAF COCCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772602168 KNHZFBATOYOUTM-UHFFFAOYSA-N 493.926 4.355 0 1 JIAF O[C@](Cn1cncn1)(Cn1cnc(SCc2ccc(Cl)c(Cl)c2)n1)c1ccc(F)cc1F 1857560824 GDUGYOASQFOXQY-HXUWFJFHSA-N 497.358 4.335 0 1 JIAF COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(N(C)C)cc4)o3)C[C@@H]2C(C)C)CC1 2356300330 HURYJAHEAFBEBS-OHSXHVKISA-N 495.712 4.464 0 1 JIAF CCOc1ccc(N(C(=O)c2cnsn2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 8690328 INJLUQBOLRTOMB-QFIPXVFZSA-N 465.579 4.169 0 3 JIAF CC(C)C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@@]21CC(c2ccccc2)=NO1 13660498 AQHULQBZUNRDAO-VWLOTQADSA-N 452.938 4.496 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCN(CC)CC 4152041 MPQWDORVNWZNIG-UKILVPOCSA-N 453.583 4.034 0 1 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OC)cc2OC)cc(OC)c1 4296145 KSYNMVKWRHIOBJ-VPUSJEBWSA-N 490.556 4.172 0 1 JIAF C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 4417189 WZUNBOVLIHFBJE-BQQUOAEZSA-N 464.606 4.031 0 1 JIAF Cc1ccc(O[C@H]2C[C@@H](n3cnc4c(=O)[nH]c(Br)nc43)O[C@@H]2Oc2ccc(C)cc2)cc1 5542603 DKZYPYLJPMBYPP-SPEDKVCISA-N 497.349 4.271 0 1 JIAF COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCCN1CCCC[C@H]1C 8017466 ABMJYLFGDCMIQT-OAQYLSRUSA-N 480.657 4.165 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)C[C@@H](O)[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]21C 13783676 UWNQSONNONTGTF-JEMQLSLYSA-N 486.605 4.336 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@@](c4cccc(F)c4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 26010927 AOTOOIFRWJPXJS-XJEWSRJBSA-N 487.593 4.339 0 1 JIAF Cc1cccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1 26185361 PFFISQSGKLUPSY-UHFFFAOYSA-N 457.327 4.135 0 1 JIAF COc1ccc(NC(=O)N2Cc3ccc(OC)c(OCc4ccccc4)c3C[C@H]2C(=O)O)cc1 27712638 PSJJMQJLCQVKBX-QFIPXVFZSA-N 462.502 4.326 0 1 JIAF Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(C(=O)NC(C)C)cc4)CC3)CC2)c1N 29477263 QJRMRMXDAVFYRH-UHFFFAOYSA-N 476.665 4.275 0 1 JIAF CC(C)(C)NC(=O)Cn1c(C(=O)NC(C)(C)C)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21 66099598 DMXXHOVVWMOBRX-UHFFFAOYSA-N 470.658 4.277 0 1 JIAF CCCCOCCCNC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085135 ZLPWTHSQXDXCNG-LJQANCHMSA-N 450.004 4.391 0 1 JIAF CC(C)(C)CCNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2 82205303 JSOZLOAXUMRNQY-NRFANRHFSA-N 450.558 4.082 0 1 JIAF CCN[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 88261169 GNJHQCWYJKQCIT-LOSJGSFVSA-N 477.070 4.299 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C)C[C@H]1C 95687679 HVHQVBJDPAEICM-CKNGIIGNSA-N 490.551 4.045 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1ccccc1 95702312 TYQSKLCUUHTQPV-UNVFRBQDSA-N 477.580 4.240 0 1 JIAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1 95726021 FHRVLXHWRIRKLN-IPVFLDMMSA-N 484.662 4.155 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1F 95735535 UPQGSBDKNNCSHF-OSWQYVSFSA-N 467.585 4.140 0 1 JIAF COc1ccccc1-n1ccnc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O 96173150 ZLBNDBYVURHRAL-UHFFFAOYSA-N 482.588 4.233 0 1 JIAF COc1ccc2c(c1)CC[C@@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4F)CC3)C[C@@H]21 100815881 UTIVRFVHAVYEJU-IMVQFDEQSA-N 499.652 4.409 0 1 JIAF CC(C)COc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1 103266015 LOGYNHUXJMCIQV-GOSISDBHSA-N 465.472 4.148 0 1 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2CC3=C(CC[C@]4(C)C3=CC(=O)O[C@@H]4c3ccoc3)[C@@]1(C)C2=O 104055083 XLRKFSDSKCYZBE-DZIGBKEGSA-N 466.530 4.284 0 1 JIAF Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNC(=O)OC(C)(C)C)c12 118739069 GLZSHQUARNWKJT-NSHDSACASA-N 475.546 4.273 0 1 JIAF COc1ccc2sc(N3C(=O)C(=O)[C@H](C(=O)C(C)(C)C)[C@@H]3c3ccccc3OC)nc2c1 169694907 YNAIYBFLAHWADJ-MOPGFXCFSA-N 452.532 4.202 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3cccnc3C(N)=O)cc2)s1 169696682 RJDBRBVWSBBYEE-FYYLOGMGSA-N 475.570 4.106 0 1 JIAF COc1ccc(CCN(C)CCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC 195181006 SQDWWHCSJBNTLV-HCXPYDJZSA-N 496.607 4.070 0 1 JIAF O=C(NCc1ccc(Cl)cc1Cl)N[C@H]1CCC12CN(S(=O)(=O)c1ccc(Cl)cc1)C2 205434908 RECRXPHYIZBILG-SFHVURJKSA-N 488.824 4.299 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C)c4)CC3)cc2)cc1 230566535 CRQFMVFYAPEVII-UHFFFAOYSA-N 463.603 4.062 0 1 JIAF CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCCCC(=O)O 261117917 JBHHRVQRHSBNTN-UHFFFAOYSA-N 491.585 4.110 0 1 JIAF C[C@H]1CN2CCC[C@H]2CN1C(=O)[C@@H]1Cc2c(NC(=O)c3cc(Cl)cc(Cl)c3)n[nH]c2C1(C)C 261135432 LYSJZPCETNUQEI-IXDGSTSKSA-N 490.435 4.114 0 1 JIAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Sc4ccccc4)cc3[nH]2)[C@@H](C)O)cc1 586939044 ZSWUJVDLTKEMGQ-IVZQSRNASA-N 469.588 4.123 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4c(Br)cnc(Cl)c4[nH]3)cccc12 586942053 QSKKADVPTLPXHQ-UHFFFAOYSA-N 494.802 4.072 0 1 JIAF Brc1cc(/C=C/c2nc3cc(I)cnc3[nH]2)cc2c1OCCO2 587002505 VPHXTBNMUIHDQD-OWOJBTEDSA-N 484.091 4.267 0 1 JIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc(Br)ncc2[nH]1 587168488 XWMWYVVIDVSYCP-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF O=C1C[C@H](c2cnc(N3CCN(CC(F)(F)F)CC3)s2)Oc2c1ccc1c2CCCC1 587497734 GHIVLWIELZSNOT-GOSISDBHSA-N 451.514 4.413 0 1 JIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(I)c1O 587572880 XIMGNGCXSPVOFB-DYESRHJHSA-N 490.249 4.414 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1OCC 587669390 LMMAACBXESQXCV-UHFFFAOYSA-N 458.470 4.278 0 1 JIAF Cc1c(I)cnn1C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587739780 VVHOAOGOAJWQPZ-ABKXIKBNSA-N 478.147 4.147 0 1 JIAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587761159 SRMJKOHQWGZZDS-JCQPUDPBSA-N 489.341 4.303 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)ncnc4c3)ccn2)CC1 653721893 BNGGVCGQNQVLHL-IZVMNLJQSA-N 480.616 4.439 0 1 JIAF COc1cc2c(cc1OC)[C@](CC1OCCO1)(c1ccc(Br)cc1)N(C)[C@@H](C)C2 962571002 OGJLYNOMZGAEDE-WNSKOXEYSA-N 462.384 4.349 0 1 JIAF Cc1ccc2c(c1)[C@]1(C(C(=O)O)=CN2C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962640956 RXNRTWCGMWGMQB-IADCTJSHSA-N 451.570 4.404 0 1 JIAF COc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1CN1CCCC1 962979557 SUDDIKQLLJMZCO-FDDCHVKYSA-N 450.913 4.085 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12CCC1(CCCC1)C[C@@H]2N 963066337 OIOZWMMBRXHIPW-STFWXSJUSA-N 497.636 4.432 0 1 JIAF CS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3nc4ccccc4[nH]3)n2)C1 1772572020 MGUHKRSSFBTBPJ-HNNXBMFYSA-N 481.603 4.078 0 1 JIAF O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)c1cccc(Cl)c1Cl 1772632252 XJOLEYAJERQJSZ-GASCZTMLSA-N 468.348 4.274 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)[C@H](C)N(C(=O)C(F)F)CC2 1772651459 QCTSOHZKORNTDB-AWEZNQCLSA-N 495.521 4.334 0 1 JIAF CC(C)[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857569870 ORZZRQZMVFIOGF-HXUWFJFHSA-N 451.267 4.013 0 1 JIAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccc(OC(F)(F)F)cc1 1857573322 UNHBMNRSRMFUBX-UHFFFAOYSA-N 497.477 4.410 0 1 JIAF Cc1nc2c(-c3nc[nH]n3)cc(-c3cc[nH]c(=N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12 1911575322 QUDFJWGWCAJQGK-UHFFFAOYSA-N 454.444 4.420 0 1 JIAF CC(C)=C1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@@H](O)[C@H]5[C@H](C)N(C)C)[C@@H]4CC[C@H]3[C@@H]2O)C1=O 2356407271 VSNSBSZXWOFUMA-HRZJQROBSA-N 472.714 4.084 0 1 JIAF CC(=O)N[C@@H](C(=O)N(C)[C@H](C(=O)NC=Cc1c(CC=C(C)C)[nH]c2ccccc12)C(C)C)C(C)C 2356427906 QKRDCXNLINQVQN-FTJBHMTQSA-N 480.653 4.407 0 1 JIAF CC(=O)OC[C@H](C)c1cc2c(c(OC(C)=O)c1OC(C)=O)C[C@]1(O)CCCC(C)(C)[C@H]1CC2 2356606269 JATPQGUSPSEPTC-IGZRORGKSA-N 460.567 4.250 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]12C 2356633000 XDCOXHMIJKGFNL-UBCZKXBGSA-N 492.741 4.442 0 1 JIAF CC(=O)OCC=C(C)CC[C@@H]1C(COC(C)=O)=CC[C@@H]2[C@](C)(COC(C)=O)C(=O)CC[C@]12C 2356657688 QCUWSJLOVAEKSM-RYJQUDHMSA-N 462.583 4.340 0 1 JIAF CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)cc1 790904 LCNYHOYDNLCSJT-DNQXCXABSA-N 468.594 4.217 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 4044779 LKHDZKLLZYZIGR-WBJKNQCFSA-N 496.611 4.248 0 1 JIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4051646 BOKSVNLDZXKAFS-UCFCWBNQSA-N 452.913 4.291 0 1 JIAF CCN(CC)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O 8597202 FZZFCTTYZHUWGH-UMSFTDKQSA-N 475.614 4.085 0 1 JIAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2 13480497 WFAOFDKMYNXISN-RPWUZVMVSA-N 452.459 4.176 0 1 JIAF biogenic O=C([C@H](O)c1ccc(Cl)cc1)N1CCN(c2ccccc2CNCCc2cccs2)CC1 28386997 PNZCHQDVWFMHPK-XMMPIXPASA-N 470.038 4.116 0 1 JIAF Cc1cccc(N2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc4c(c3)OCO4)C2=O)c1 28885123 TXDZREWVVHXUGK-AJTFRIOCSA-N 465.509 4.095 0 1 JIAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F 34986736 PSEZNNGURCJZNE-OAQYLSRUSA-N 460.481 4.467 0 1 JIAF CCN(c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl 40431271 BAYWCFNEQZVNCY-QGZVFWFLSA-N 485.311 4.460 0 1 JIAF Cc1ccc(CC[C@@H]2CC[C@@H](CNC(=O)c3cn[nH]c3)CN2C(=O)OCc2ccccc2)cc1 40878600 VZDIBVCUMMBYGQ-UKILVPOCSA-N 460.578 4.498 0 1 JIAF O=C1CCC(=O)N1CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1 49115338 OFYCPZYSYANJMI-LJAQVGFWSA-N 499.519 4.453 0 1 JIAF CC(C)=CC(=O)N(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1 72107292 AHTJSJNGHFIONK-UHFFFAOYSA-N 495.583 4.066 0 1 JIAF O=C(CC1CCCCC1)N1C[C@H]2c3c(c4ccccc4n3Cc3ccccc3)CCN2C(=O)C1=O 73170036 CMDMDVJESQTDPY-VWLOTQADSA-N 469.585 4.455 0 1 JIAF CCN(CC)C(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(OC)cc(OC)n2)CCCC1 73195559 XZLFFJOYIYWCIK-UHFFFAOYSA-N 465.598 4.312 0 1 JIAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@@H](C(C)C)N3)c1 82206307 IOYCAQXZCFZNOM-FQEVSTJZSA-N 489.403 4.436 0 1 JIAF CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1c(-c2ccccc2)noc1C 82214021 YURQXOKDUQSZND-BJKOFHAPSA-N 491.588 4.375 0 1 JIAF CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)[C@@H](O)CC[C@@](C)(C3CCCCC3)[C@H]12 85542460 XVCSZQDXRLEFQM-YNWWOUNYSA-N 462.627 4.316 0 1 JIAF biogenic,in-vitro COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCCCC2)n1 95595227 LYYMDSUUZZBFPN-UHFFFAOYSA-N 498.587 4.446 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95679549 JEKSAMHSLKWTTI-CEYNDMKZSA-N 471.642 4.031 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ncc(-c3ccccc3F)cc2C1=O 95702319 UFTAWPWKUOWBOI-GOHWNWGWSA-N 477.580 4.240 0 1 JIAF CNC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)C3=O)cc2)ccn1 96142557 FEKPMSYVBDZYAK-UHFFFAOYSA-N 464.457 4.238 0 1 JIAF CC(=O)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1 118217541 UDTOPTBWPAEPKX-XXQDRHBBSA-N 485.528 4.216 0 1 JIAF CC(C)c1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c2n1 145497518 RPPWPEAQPPQJMZ-UHFFFAOYSA-N 451.534 4.293 0 1 JIAF COc1cc(Nc2cc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c(Cl)c2)cc(OC)c1 146414558 HEKVBAUMJFZDSE-CQSZACIVSA-N 461.367 4.212 0 1 JIAF O=C(O)[C@@H]1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1 169195731 IJJJIHLGDRRLBO-OAHLLOKOSA-N 460.456 4.494 0 1 JIAF CN(C[C@H](O)C1CCCCC1)N1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1CCCCCCC(=O)O 169305835 VUPBKWGXIHBAAR-GOTSBHOMSA-N 473.614 4.033 0 1 JIAF C[C@H]1Cc2nn(C)c(-c3ccc(-c4cnn(C)c4)cc3)c2-c2nc(Nc3ccn(C)n3)ncc21 224950157 JGLSPBGRSLPKAQ-HNNXBMFYSA-N 451.538 4.081 0 1 JIAF CC(C)(O)/C=C/C[C@](C)(O)[C@H]1[C@@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255280168 XDCOXHMIJKGFNL-HWEDBSGESA-N 492.741 4.442 0 1 JIAF C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1)c1cccc2ccccc12 299878917 JYLNRQSZNGBBHM-OSADXMDESA-N 480.568 4.307 0 1 JIAF CCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C(C)C)no3)CC2)c(F)c1 473136400 QWVYKMNKTKZAES-AZUAARDMSA-N 465.591 4.195 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2c(Br)ccnc2[nH]1 586973370 IUUWQFMTKLZWNE-JTQLQIEISA-N 490.981 4.194 0 1 JIAF CC(=O)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 586976534 ARRJLZOORWLMRN-ZDUSSCGKSA-N 453.134 4.239 0 1 JIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 587153719 AKXXXCGONCFCEJ-UHFFFAOYSA-N 499.467 4.463 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C(=O)O)cc2[nH]1 587219284 NTCMVXLYCUNNQP-SFHVURJKSA-N 453.495 4.351 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc(I)cc1)([C@H]1CCCO1)[C@@H](C2)C3=O 587428533 PEJDHBWFROZUFK-CDXJDZJCSA-N 462.283 4.122 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1c[nH]c4cc(OC)c(OC)cc4c1=O)[C@@H](C2)C3=O 587435823 JCTMQLPBNIKRLL-HMILPKGGSA-N 469.493 4.245 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)[C@H](C(=O)OC)C1)CC2=O 587488594 QLIBDSZQUXMRSA-RXFWQSSRSA-N 467.518 4.023 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538518 AYDAHVXKHPLPAD-PGRDOPGGSA-N 452.260 4.272 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 587619698 YQXAJAMZXVKKQX-WSHBGFIESA-N 498.443 4.069 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NCCN1CCCC1)CC3 1772607668 CKTDLACPQBNCES-OAQYLSRUSA-N 458.631 4.202 0 1 JIAF Nc1ncc(CN2CCN(c3cc(Cl)ccc3OCc3cccc(C(F)(F)F)c3)CC2)c(N)n1 1772611569 GBOMOXDFKQXEOS-UHFFFAOYSA-N 492.933 4.214 0 1 JIAF Cc1cc(C(=O)[C@@H]2C(=O)N(Cc3ccccc3)c3ccccc32)c(C(=O)N2CCCCC2)c(O)n1 1857651816 RFDWLBGXBVEYKZ-HSZRJFAPSA-N 469.541 4.235 0 1 JIAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C[C@@H]1C[C@H]3O 2356345127 WHMOBEGYTDWMIG-IJJVPTHTSA-N 472.644 4.305 0 1 JIAF COc1ccc(Br)c(Cn2c(C)c(C(=O)NCc3cccs3)sc2=O)c1 61929742 ODMUMDIKTGPAOK-UHFFFAOYSA-N 453.383 4.029 0 3 JIAF CC(C)NC(=O)N[C@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccccc2F)cc1 95666419 LURXCUVYHPKKKB-AOBQDHBNSA-N 470.585 4.199 0 3 JIAF Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 104091747 SGQXKFZQXBHPJR-RCZVLFRGSA-N 479.577 4.383 0 3 JIAF COc1ccccc1CN1CC(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2128757 MIBWZNPNBQFEND-YKGWIAGDSA-N 495.579 4.417 0 1 JIAF biogenic CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccoc2)ccc1OC 4078481 BHTMZRKJVRQGPK-AZGAKELHSA-N 477.561 4.204 0 1 JIAF CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 13153013 SUJOJAVRSNWKMQ-OQZLWFJBSA-N 462.933 4.166 0 1 JIAF COC(=O)C[C@](O)(C(=O)OC)[C@H](CCCCCCCCCCCCCCC(C)=O)C(=O)OC 14500183 JNQDVVBGWIOKAM-PXDATVDWSA-N 472.619 4.293 0 1 JIAF biogenic CO[C@H]1C(=O)N2c3c(coc3C(C)(C)C)[C@]3(CC3(c3ccccc3)c3ccccc3)S(=O)(=O)[C@H]12 27746759 SSZXSKOWUFJPPG-WBWMCNGVSA-N 477.582 4.279 0 1 JIAF COc1ccccc1N1CCN(CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1 34801007 HGOSOJPKSWUKED-UHFFFAOYSA-N 454.574 4.203 0 1 JIAF CC(C)(Oc1ccc(S(C)(=O)=O)cc1)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242562 XBKOWOLBIDWMHF-FYFQDWPSSA-N 489.590 4.184 0 1 JIAF CC1=C(C(=O)N2CCC[C@H]2c2nnc(N)s2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 45371214 BDYBLGGUAVCWTC-WMLDXEAASA-N 476.393 4.276 0 1 JIAF CC(C)CNC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1 58569408 XJHFJRVRIHZMMY-UHFFFAOYSA-N 488.636 4.271 0 1 JIAF COc1ccc(S(=O)(=O)n2c3c(c4cc(Br)ccc42)C[C@@H](N(C)C)CC3)cc1 60325708 TVWJLEDPDYVIAF-HNNXBMFYSA-N 463.397 4.068 0 1 JIAF Cc1ccccc1N1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 64705105 PLMXRUFNKDUEQK-UHFFFAOYSA-N 450.753 4.448 0 1 JIAF CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2 73198219 JLIPXPWKQFJTPO-UHFFFAOYSA-N 471.667 4.402 0 1 JIAF O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1Cl)C3 73258843 IDCYRHQZIMSXNT-UHFFFAOYSA-N 455.345 4.193 0 1 JIAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCCC(C)C)c2cc1OC 82130968 OFJAKNAKUSCVAO-UHFFFAOYSA-N 465.598 4.440 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95715595 CDADHUOSEIVGOP-DFIYOIEZSA-N 492.620 4.423 0 1 JIAF CCOC(OCC)C(=O)NC1CCN(C[C@@]23C[C@H](c4ccccc42)c2ccc(Cl)cc23)CC1 100021795 DOWHWGWRLJFPKD-AMGIVPHBSA-N 469.025 4.455 0 1 JIAF CC(=O)N1[C@@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(OC(C)C)c4)CC3)C[C@@H]1CCC2 101134190 CDGXEEULJKFSAV-ZEQRLZLVSA-N 472.605 4.299 0 1 JIAF O=C1[C@@H]2[C@H](C(=O)N1CCc1ccccn1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 101964145 OIQDTYKUQLYDDR-WUEYEGCSSA-N 474.986 4.071 0 1 JIAF CC(C)(C)OC(=O)N1CCC(CCOC(=O)N2CCc3cc(S(C)(=O)=O)cc(Cl)c32)CC1 103271296 MPXXJUZQJQZAEX-UHFFFAOYSA-N 487.018 4.280 0 1 JIAF NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N[C@@H]3CCNC3)cc12 113204671 GUKMTMPWCGRPKO-OAHLLOKOSA-N 467.356 4.486 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CNCCC2 115010379 QABGTIAMPMTJOM-UHFFFAOYSA-N 468.479 4.358 0 1 JIAF CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3cccc(Cl)c23)CC1 140241863 HJZLVBHEEHLAFX-UHFFFAOYSA-N 482.831 4.042 0 1 JIAF COc1cc(Cl)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccc(C(=O)O)nc1 143166690 OVWYSWYMPREVKW-UHFFFAOYSA-N 450.838 4.430 0 1 JIAF C[C@H](CC[C@@H](O)[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 169621711 MCVJTZAENNGXTM-QGKIWZMNSA-N 450.660 4.475 0 1 JIAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)[C@@H]2c2ccccc2OC)cc1 169694890 KIXSEVQCAAUYQM-DNQXCXABSA-N 497.507 4.218 0 1 JIAF CC(C)c1[nH]nc2c1[C@@H](c1cccnc1OCC(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O 169696815 KITUTIUOONDNBY-HSZRJFAPSA-N 473.558 4.271 0 1 JIAF C[C@@H]1CCCN1c1cccc(Nc2cc(-c3cccc(CNC4CCNCC4)c3)nn3ccnc23)n1 207331433 HZQSZSYYPVFONP-HXUWFJFHSA-N 482.636 4.365 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587217387 CENDYHJUUUMODV-GHTZIAJQSA-N 467.526 4.376 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccc3c4c(cccc14)C(=O)N(N)C3=O)O2 587393204 ZRVVJKFBJCITBA-MUUNZHRXSA-N 463.493 4.109 0 1 JIAF CCOC(=O)C1CCN([C@H](C)[C@]2(c3cccs3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587450773 KRGLTIQYPULJKN-JSXNVLRUSA-N 455.576 4.063 0 1 JIAF O=C1C[C@H](c2ccc(F)c(-c3noc(CN4CCOCC4)n3)c2)Oc2c1ccc1c2CCCC1 587506019 NNJGAIQXGQKDMG-HSZRJFAPSA-N 463.509 4.293 0 1 JIAF COCCC[C@]1([C@@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577728 LKMOQFQQRPWQNI-KQUPGTECSA-N 457.523 4.432 0 1 JIAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)(F)Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587706122 OWBTXBDRBVFOQH-XYZCENFISA-N 464.713 4.199 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Oc3cc(OCC(=O)O)ccc32)N1 587830823 FWNWQPDLNFPYHV-IPQOISQHSA-N 464.331 4.391 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@](C)(O)[C@@H]3[C@H]4OC(=O)[C@@H](C)[C@@H]4CC[C@]32C)N1 587837471 HMISMABBCGYQJD-FBLQJZPMSA-N 478.402 4.233 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962704195 UTPKLKKWTQMJDV-XXBNENTESA-N 481.442 4.092 0 1 JIAF COc1ccc([C@@]2(c3oc4ccc(N)cc4c3C)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962929725 WJDRQGAIJAGGAW-MUUNZHRXSA-N 455.558 4.471 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(C)CCn3cccn3)nc(Cl)nc21 963928835 PCNJKIJNIRNMQT-HSZRJFAPSA-N 451.962 4.331 0 1 JIAF CS(=O)(=O)C1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772573419 GTSRUQHDGIMSEK-UHFFFAOYSA-N 479.480 4.090 0 1 JIAF CO[C@H]1CC[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1 1772628297 ZPOCWOPPQUMNCW-SFTDATJTSA-N 475.593 4.021 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](CO)C2)c(-c2cccnc2)c1 1772635624 JYVOXOFNUOWGFP-OAHLLOKOSA-N 458.440 4.113 0 1 JIAF COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(S(=O)(=O)c1cccs1)C3 1857551166 SRFFPDQWOFIVSO-UHFFFAOYSA-N 476.580 4.391 0 1 JIAF O=C(O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1 1857768107 NTOCWOHJTCYCPV-OFNKIYASSA-N 459.594 4.138 0 1 JIAF COc1ccc([C@@H]2C[C@H](OC(=O)C[C@@H](O)c3ccc(O)cc3)C[C@@H]3CCCCN32)cc1OC 2356437430 RVRHBLSINNOLPI-FCJDFRRUSA-N 455.551 4.134 0 1 JIAF CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)OC(=O)C=C[C@]56C[C@@]46CC[C@]23C)OC1=O 2356469699 XYEDKUVFIZKJOE-MCQDTJHCSA-N 498.660 4.481 0 1 JIAF CCCCC[C@H](C[C@@H](CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 2356870896 KPACVSRBMQHZKS-DNQXCXABSA-N 487.617 4.201 0 1 JIAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3ccc(F)cc3c(=O)n2-c2cc3ccccc3cc21 61921332 JKOAIXBWVHYWRQ-QHCPKHFHSA-N 451.457 4.411 0 3 JIAF O=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCN(c2cccc(C(F)(F)F)n2)CC1 72142499 CRHPTLJJAGPGAE-UHFFFAOYSA-N 469.389 4.472 0 3 JIAF CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCSCC1)C2 95569426 KLEGJBOBVVRXFX-RLWLMLJZSA-N 474.667 4.308 0 3 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCC(C)(C)CO 772405 ZOOUDFBCSPWSCR-QUCCMNQESA-N 495.801 4.338 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079465 JDMWORKAIMWRIR-JBRSBNLGSA-N 481.955 4.487 0 1 JIAF O=C(Nc1ccc(-c2nc3c(N4C[C@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)cc1)C1CC1 36338416 UCWPAESBQKWZMV-GGAORHGYSA-N 480.572 4.344 0 1 JIAF CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(-c5ccc6c(c5)OCO6)ccc4c3=O)cn2)C1 36351547 ZEWPNRKJURASKK-HXUWFJFHSA-N 455.514 4.391 0 1 JIAF CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1 36412237 WEFKYTFPJRTGKU-IBGZPJMESA-N 459.565 4.419 0 1 JIAF CCN(c1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc2c(c1)c1cnccc1n2CC 40875409 JNSWKNBVFYFOAN-UHFFFAOYSA-N 469.563 4.450 0 1 JIAF C1CCN(P2(N3CCCCC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CC1 43598084 OPDFYFLDZCPPPI-UHFFFAOYSA-N 471.471 4.073 0 1 JIAF COc1ccc(C[C@@]2(c3ccc(F)cc3)N=C(N)N(CCCc3ccc(F)c(F)c3)C2=O)cc1 45227944 RPNZJVLMBXINPE-SANMLTNESA-N 467.491 4.340 0 1 JIAF O=C1CNc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1ccccc1 49803617 DQFUMMNDGGQEPC-SANMLTNESA-N 495.627 4.408 0 1 JIAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(=O)O)cc2)c2ccccc12 58534868 ZYXQNFFWVWSSOK-GOSISDBHSA-N 452.514 4.346 0 1 JIAF CCOC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1 71316538 DFKMQVIVCCQOJY-UHFFFAOYSA-N 489.454 4.286 0 1 JIAF CC(C)[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82070084 MKGUQVXFLSISSE-DEOSSOPVSA-N 476.646 4.345 0 1 JIAF O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197794 ZAHUCYDOSKCQHZ-ZEQRLZLVSA-N 464.537 4.010 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82198009 LDJUPLMTOGWGNW-PCWWUVHHSA-N 482.621 4.402 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@@H]3C(=O)N[C@@H](C)CO)ccc2c1 82208772 KQJSVTXTVPXFDH-LQBPYSJUSA-N 496.648 4.015 0 1 JIAF CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O 85488538 MBKUYULYIBPFSF-XPIPKAHHSA-N 490.725 4.054 0 1 JIAF biogenic,in-vitro O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(Br)cc1F 96931547 RWFARQNIVSHYNK-NRFANRHFSA-N 481.325 4.444 0 1 JIAF CN(C)C/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 113768390 KAKJQMPMDALLHT-RMKNXTFCSA-N 497.603 4.149 0 1 JIAF O=S1(=O)CC=C(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117688504 OAWKAAOUONBYOS-UHFFFAOYSA-N 460.563 4.435 0 1 JIAF C[C@@]1(C(=O)Nc2cccc(OC(F)(F)F)c2)CCCN1C(=O)Nc1cn(C(N)=O)c2ccccc12 148445718 VVQCNFXXAVOJAT-QFIPXVFZSA-N 489.454 4.492 0 1 JIAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(F)c2)c1)C(F)(F)F 169707377 ANNPWCSAMLQRIJ-PBHICJAKSA-N 490.457 4.220 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@@H](c2cccc(Cl)c2)[C@@H](C(=O)O)C=N1 169727752 GMLOJRQUIGOZQC-HHNWVZKSSA-N 469.921 4.338 0 1 JIAF Cc1ccc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 225978684 QKRZIJKGUSHRML-UHFFFAOYSA-N 460.578 4.142 0 1 JIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)[C@](CO)(CCCCCCc2ccccc2)C[C@H]3[C@H]1C5 253681939 AMDHKNZJPUJWMI-AHUVFLDBSA-N 477.645 4.204 0 1 JIAF CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C 255271534 UJEMSGXFGQSJQU-JJVBYTSZSA-N 496.644 4.060 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc2c(c1)OCO2 299880984 NENIXDCKKRVMTD-DTRIBWQTSA-N 467.518 4.354 0 1 JIAF COc1ccc(COc2ccc(Cn3cnc4cc(N5CCC(N)CC5)ccc43)cc2OC)cn1 473215229 CAWSIAKYPLHUPL-UHFFFAOYSA-N 473.577 4.003 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccnc(Br)c2[nH]1 586935827 JIUNEHRNCLGTOZ-CQSZACIVSA-N 469.430 4.110 0 1 JIAF N=c1[nH]c2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc-2c(Cl)[nH]1 586965390 KGEKPZXZDAWHHX-UHFFFAOYSA-N 473.349 4.216 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](N)Cc4c[nH]c5ccc(F)cc45)[nH]c3c2)cc1 587173989 DXNNZJRNBBNCOF-HXUWFJFHSA-N 479.537 4.235 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2cc(F)cc(Br)c2[nH]1 587178683 IDVDLSKRJBRORV-UHFFFAOYSA-N 462.060 4.327 0 1 JIAF Clc1cc(I)cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587184724 UZHIZWIOAYTULZ-UHFFFAOYSA-N 453.711 4.320 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1c(O)cc(C)cc1O)(c1c(O)cc(O)cc1C(=O)OC)CC2=O 587481618 QVHFSZMMTXWIHA-MHZLTWQESA-N 494.496 4.171 0 1 JIAF O=N[C@H](C(=O)Nc1cccnc1)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576452 HCGPONAEUNDTCH-GEWUYGHSSA-N 481.464 4.418 0 1 JIAF CCOC(=O)c1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587577752 LMXARHZDYTUJGQ-NVQXNPDNSA-N 461.470 4.318 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)n1nc(C)c(Br)c1C 587866604 GYMLQGWCGPDDJR-NSHDSACASA-N 472.265 4.450 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(CCCC(=O)c3cccnc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628789 QJCNIPGCURXYGY-FNZWTVRRSA-N 464.518 4.141 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NCc1cccnc1)CC3 1772575128 MQFKBKSSWPIHMP-FQEVSTJZSA-N 453.571 4.097 0 1 JIAF COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCCCC4)c(C)c3)oc2c1 1857556823 CSTRBRUZBLYKBT-HXUWFJFHSA-N 467.562 4.320 0 1 JIAF Cc1nc2c(-c3nc[nH]n3)cc(-c3cc[nH]c(=N)c3F)cc2n1-c1cc(O)nc2c(F)ccc(F)c12 1857616138 GZUDLFCLCGPHPV-UHFFFAOYSA-N 488.433 4.265 0 1 JIAF CCCSc1nc(NNC(=S)NCc2ccccc2)c2nnn(CCc3cccs3)c2n1 1857634858 YRKNOJRMLULBBA-UHFFFAOYSA-N 484.680 4.019 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@]2(C)O[C@]3(CC[C@]2(C)[C@@H]2CCC=C(C)[C@]12C)COC(=O)C3 2356729461 IVAPBHASSIGEEC-FFBJJBOPSA-N 497.588 4.176 0 1 JIAF COc1cc(CC[C@@H](O)C[C@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OC)c1O 2356759397 MILCVWHBKXBNOO-IRLDBZIGSA-N 490.593 4.088 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCc2ccccc2N)c1 771789 LISXAGPNOSXVMF-AZGAKELHSA-N 459.546 4.474 0 1 JIAF COc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 1748792 VSMHUFDFAZNOMF-RTWAWAEBSA-N 492.509 4.071 0 1 JIAF CSC[C@@H]1O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 3590422 HGJSCSCASKLPGW-VGWMRTNUSA-N 467.758 4.120 0 1 JIAF CCO[C@H]1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O 3831569 ULLNJSBQMBKOJH-PNHLWVRCSA-N 478.585 4.496 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4080824 WZTWVKAHHUKNIB-MQSCRBSSSA-N 453.970 4.340 0 1 JIAF COC(=O)[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 13446924 CNWRHUHKXZGWJT-AREMUKBSSA-N 465.553 4.190 0 1 JIAF C[C@H]1O[C@@H](n2c(Br)c(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13643651 OJEMOWQMXDBASS-XZVZJOHJSA-N 481.350 4.244 0 1 JIAF Cc1[nH]c2c(c1Cc1ccccc1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 13762974 PTRLFMOZDQWPIS-QVDUQQMDSA-N 468.597 4.319 0 1 JIAF CC(=O)OCc1c(C)cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c1C 13801697 UNXAKALZWQQNJB-UHFFFAOYSA-N 491.591 4.394 0 1 JIAF CC(C)(CN)CNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28332061 NCYWJRPNVXVRTI-QHCPKHFHSA-N 467.610 4.201 0 1 JIAF CCOc1ccccc1-c1nc2c(nc3c(Br)cc(Br)c(C)n32)c(=O)[nH]1 28525038 RAPBTSYJHBKZRU-UHFFFAOYSA-N 478.144 4.470 0 1 JIAF CNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1F 29058791 MQQGTOPFIZYDPL-UHFFFAOYSA-N 476.217 4.344 0 1 JIAF O=C(O[C@H]1CCC[C@H]1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 29469478 WOFBHAKTZOZODW-NYHFZMIOSA-N 492.480 4.006 0 1 JIAF Cc1ccc(-c2cc(CN(Cc3cccc(Br)c3)[C@H](Cc3c[nH]cn3)C(N)=O)no2)cc1 29564318 RHOCCTRFYJKHBH-JOCHJYFZSA-N 494.393 4.234 0 1 JIAF CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NCCc3ccccc3)c3ccccc23)CC1 36184923 OZXMILCMXGZYIW-UHFFFAOYSA-N 481.618 4.394 0 1 JIAF CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCOC2=O)cc1 45348575 KZSSMVSIXNWYIC-UHFFFAOYSA-N 478.530 4.163 0 1 JIAF CN(C)CCN(C)C(=O)N[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1 71330828 MIWXUDOSNWZGLR-XMMPIXPASA-N 493.007 4.454 0 1 JIAF COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cc(OC)c(OC)c(OC)c2)cc1 72124954 GUPPBHMHHVREBM-UHFFFAOYSA-N 481.530 4.241 0 1 JIAF NC(=O)[C@@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Cc2ccccc2)CC1 73163614 ZMQDZIBGZXJYFK-QZDZRYIRSA-N 472.633 4.119 0 1 JIAF CCN(CC)CCCNc1nc(NCc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2n1 82126256 KTJSEEISUUSAOQ-UHFFFAOYSA-N 483.613 4.420 0 1 JIAF COc1ccc(CCNc2nc(NCCCn3ccnc3)nc3cc(OC)c(OC)cc23)cc1OC 82128368 BCADJNJOXVTHJX-UHFFFAOYSA-N 492.580 4.018 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@@H]3C(=O)NC[C@H](C)O)ccc2c1 82220165 RMCLIQZTVNUJTQ-LQBPYSJUSA-N 496.648 4.015 0 1 JIAF COc1cc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccccc3)ccc2F)cc(OC)c1OC 84654787 NHWRLRMVVLWOHK-UHFFFAOYSA-N 483.521 4.231 0 1 JIAF COc1cccc(-c2cc3nc(C)c(C(C)C)c(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1 95571340 CQDWWOBJTHESTO-UHFFFAOYSA-N 459.550 4.392 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95687133 WHHLNRNHMOTLCF-GNMOFYLKSA-N 493.648 4.084 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@H](C)[C@H](OC)CN(C)C2=O 95687182 OMEUATMRNSVHPN-CSODHUTKSA-N 487.563 4.184 0 1 JIAF O=C1N(c2ccccc2)c2nc(CCN3CCCCC3)[nH]c(=O)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103201455 OGOYACSIZXJWNY-RCZVLFRGSA-N 490.652 4.061 0 1 JIAF COCCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 103253618 MFCUDKAWMIOPID-HNNXBMFYSA-N 489.935 4.492 0 1 JIAF O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(Cc1ccccc1)C3 216369504 VXDFTBUHLLVVCZ-UHFFFAOYSA-N 461.978 4.366 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ncc(OCc3cccc(F)c3)cn2)n1 221128812 BMNKOBUGYFNKBC-DNVCBOLYSA-N 452.490 4.139 0 1 JIAF CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2)CC3)n1 224949933 JCAOTPBZOINVCN-UHFFFAOYSA-N 451.538 4.003 0 1 JIAF CS(=O)(=O)c1ccc([C@H]2CC[C@H](OCC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2)nc1 261186410 XPKMLDISXXGTNL-UAPYVXQJSA-N 498.571 4.253 0 1 JIAF O=c1c2ccccc2nc(C(F)(F)F)n1C[C@@H](O)COc1cccc2[nH]c3ccccc3c12 299864468 RINNGHYDCFNYOU-CQSZACIVSA-N 453.420 4.490 0 1 JIAF CCOC(=O)COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C 473107112 HKIZGNOJWIZRQD-UHFFFAOYSA-N 454.475 4.330 0 1 JIAF COc1cc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2cc1C 586978483 UJKCLCZVZZMUBT-LBPRGKRZSA-N 455.150 4.353 0 1 JIAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cc2N1 587126583 LKBOWUWRWJYFCT-JVXZTZIISA-N 453.368 4.027 0 1 JIAF COc1ccc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c2n1 587129897 NXNIYOCSNXYKIC-UHFFFAOYSA-N 464.480 4.283 0 1 JIAF NC(=O)Cc1cccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1N 587341251 YDKGQNZNXABYCH-UHSQPCAPSA-N 482.511 4.444 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc4c(c1)OCCO4)(c1oc4ccccc4c1N)[C@@H](C2)C3=O 587430697 BAPIGMMPVNWYAF-XRHLQHRESA-N 455.466 4.486 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cccc(O)c4OC(=O)[C@@H]1[C@@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587450755 GEFPPXYNRDVZPR-SZMSSTIVSA-N 484.504 4.342 0 1 JIAF Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3ncccc3c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653823120 AUFHCQRDMDDYPT-HAGOEZSISA-N 490.600 4.152 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccc(Br)cc2C)N[C@H](C(=O)O)Cc2cccc(F)c21 962894391 JCUGFUJZBTZCSE-AVRDEDQJSA-N 464.331 4.082 0 1 JIAF COP(=O)(C[C@@]1(COc2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21)OC 962916292 CSNZYACPJDFXMC-FXAWDEMLSA-N 491.374 4.204 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(F)c(F)c1)NCC2 962927427 QZLCKZQSTYVKFR-NFQMXDRXSA-N 485.575 4.432 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1cn2c(F)cccc2n1 963061862 CBKJCONHYZICHP-AXHZCLLHSA-N 494.523 4.042 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)C(F)(F)C(F)F 963067594 QOFUXTNNCVTDOX-GXZWQRSESA-N 474.451 4.281 0 1 JIAF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](CO)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963381295 UHSVVRFSFUPDAQ-FIBWVYCGSA-N 499.563 4.339 0 1 JIAF CC(C)c1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4Cl)CC3)n2)ccn1 1772574357 BBTVEWXIIOMQJE-UHFFFAOYSA-N 481.048 4.184 0 1 JIAF O=C(N[C@@H]1CCCc2ccccc21)C1CCN(C2=CN3[C@H](C=C2)NN[C@@H]3c2ccc(Cl)cc2)CC1 1772590727 RHZUQRQEDHOMCD-PFBJBMPXSA-N 490.051 4.392 0 1 JIAF CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC2CCCCC2)C[C@@H](C(C)(C)O)O3)O1 2356848088 PCMHOMZRTHBTTR-DEOSSOPVSA-N 496.604 4.029 0 1 JIAF CCNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5cccc(C)c5)cccc4c3CCN2C[C@H]1[C@H](C)O 203468733 LQLAZUIMIPPOHM-MGKKLRQFSA-N 460.622 4.473 0 3 JIAF COc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 1748843 VSMHUFDFAZNOMF-NHCUHLMSSA-N 492.509 4.071 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4042143 JNRVVJQDWJNMBC-AHKZPQOWSA-N 456.590 4.487 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4080881 SKURSFZNKHVXAF-AHKZPQOWSA-N 489.572 4.057 0 1 JIAF CCN(CC)CCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 6193167 ULYPVZVFASPYTO-UHFFFAOYSA-N 458.672 4.278 0 1 JIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCN(C)C2CCCCC2)[C@H]1c1cccs1 9432837 FZIAYLHXDRBAIJ-DNQXCXABSA-N 469.651 4.056 0 1 JIAF CCCN1CC(=O)N2[C@@H](c3ccc(OC(C)C)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15954118 WAXABNPFMBKTPY-RLWLMLJZSA-N 461.562 4.059 0 1 JIAF biogenic O=C(N[C@H]1CCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2[nH]1)c1ccc(-n2ccccc2=O)cc1 28822848 FSDCVBTTXQXAMZ-LEWJYISDSA-N 474.948 4.053 0 1 JIAF COc1ccc(CNC2CCN(C)CC2)cc1-c1cccc(S(=O)(=O)NCc2ccccc2)c1 45193784 FVYRLJBZCMSMDN-UHFFFAOYSA-N 479.646 4.025 0 1 JIAF FC(F)(F)Oc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 58582278 BUTHKUNDVNBKIW-HSZRJFAPSA-N 486.542 4.270 0 1 JIAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccc(OC(F)(F)F)c2)cs1 82069013 SNWRNTGCAAVBJG-GOSISDBHSA-N 477.508 4.262 0 1 JIAF COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82072553 ADTDIJUTMYGUTH-OAQYLSRUSA-N 479.533 4.018 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3C)c1 95599994 MVHWPZSPANPCTM-LNBJVWSJSA-N 478.614 4.233 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CN(Cc2cccc(F)c2)C1 95796077 DWKAXGRVRRNWGK-DEOSSOPVSA-N 477.580 4.135 0 1 JIAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C4=CCCCC4)cc2)[C@@H]3CO)c1 95875734 AENQTXQVUORUCX-PKTNWEFCSA-N 496.673 4.266 0 1 JIAF Cc1nc2ccccc2n1C1C[C@@H]2CC[C@@H](C1)N2CC[C@@H](CNS(C)(=O)=O)c1ccccc1 102823359 POSPEWVSVZHQSB-VABKMULXSA-N 466.651 4.236 0 1 JIAF COc1cc2c(Nc3ccc(Br)cc3C)ncnc2cc1OC[C@H]1CN(C)CCO1 117126293 VTKBQOHBYWWZNL-MRXNPFEDSA-N 473.371 4.162 0 1 JIAF c1cnc2c(c1)CCC[C@H]2N(CCCCNC1=NCCN1)Cc1nccc2c1[nH]c1ccccc12 145847786 FIEUOXIOTGLVCJ-RUZDIDTESA-N 467.621 4.320 0 1 JIAF CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1 473108535 MZYXOMZPGDOVJK-UHFFFAOYSA-N 462.569 4.395 0 1 JIAF CCOc1cc2oc(=O)c(-c3nc4cc(S(=O)(=O)CC)ccc4[nH]3)cc2cc1Br 587000763 UUFABJYVQQLHSZ-UHFFFAOYSA-N 477.336 4.291 0 1 JIAF CCc1ccccc1NC(=O)c1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2[nH]1 587241018 NQSZCPKWZYOGTK-UHFFFAOYSA-N 450.520 4.187 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2cc(O)ccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587410756 ZAZREUSYJWXAHU-MTICYMICSA-N 471.509 4.442 0 1 JIAF COc1ccc(CN2C(=O)C[C@@]3(C=C2C)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1OC 587583507 SQRXYBHCLYJOJD-LBNVMWSVSA-N 487.508 4.446 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@H](C)CN3C[C@H](C)O[C@H](C)C3)c(=O)c3ccccc23)cc1OCC 587668704 FTNHKFNISLRTNS-AQNXPRMDSA-N 493.604 4.246 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587762859 UWWILOOWCIBDEI-AAORUROXSA-N 475.402 4.403 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587794501 VJQKSXHVMKPSSH-XMHCIUCPSA-N 479.438 4.228 0 1 JIAF CCOc1ccc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587801345 KLAABWZXTSVYSR-DMZKTXOQSA-N 464.331 4.162 0 1 JIAF CC(C)Oc1ccc(-c2nnc(N3CCC(N4CCC[C@@H](C(=O)O)C4)CC3)s2)cc1Cl 653708054 UGWHSEANSHAVLP-MRXNPFEDSA-N 465.019 4.411 0 1 JIAF CSc1ccc([C@@]2(CCC(=O)O)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963135544 DXHDKLSPGLHDOS-AOMKIAJQSA-N 478.592 4.220 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ccccc23)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199057 VSEPJAXGVMQAKB-RXVVDRJESA-N 466.843 4.246 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2cccc(F)c2)N1 963238986 ZMEFDJOJETZLNV-MUFCAHJZSA-N 462.521 4.498 0 1 JIAF COc1cc(OC)cc([C@@]2(c3cccc(OC(C)=O)c3)N[C@H](C)Cc3c(OC)ccc(OC)c32)c1 963613254 UTUIRNPKVXLJCK-JYRCXFKTSA-N 477.557 4.472 0 1 JIAF COc1cc(O)c(C(=O)C[C@]2(c3ccccc3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)c(OC)c1 963638779 UXNSVUQSDJXRBE-YMGMXPECSA-N 477.557 4.477 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CC(=O)N[C@@H](c2ccccc2)C1 963862570 CDFIFJSAORXXBX-NTOOTBGVSA-N 464.562 4.478 0 1 JIAF COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)CC(C)C)CC4)ccc3n2)cc1OC 1857550687 YMYTXYRSPRXFJE-UHFFFAOYSA-N 455.580 4.093 0 1 JIAF OCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(Oc3nccs3)cc2)[nH]1 1857579738 JDZJXQYJXNIGMG-UHFFFAOYSA-N 451.556 4.150 0 1 JIAF COc1cc(N=c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)c3sccc3[nH]2)cc(OC)c1 1857586365 ODERMELXHAPBNH-UHFFFAOYSA-N 481.530 4.131 0 1 JIAF CCc1ccc(Cc2cc(OC)cc3c2OC[C@H]([C@@H]2COc4ccc(OC)cc4[C@@H]2O)[C@H]3O)cc1O 2356778068 LHIIKDABWSKOCA-JZTSUELASA-N 492.568 4.347 0 1 JIAF C[C@@H](CCC[C@@H](CCCC(C)(C)O)COS(=O)(=O)O)CCC[C@@H](C)CCOS(=O)(=O)O 2356827310 HPNWHFAQDFCLQZ-QRVBRYPASA-N 490.681 4.186 0 1 JIAF COc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 921305 PJOOIILSWZNVSI-XMMPIXPASA-N 460.534 4.028 0 3 JIAF COc1ccc(NC(=O)N2CCC(c3c[nH]c4cccc(F)c34)CC2)cc1N1CCN(C)CC1 587810 GFTOBRDTIUVBRH-UHFFFAOYSA-N 465.573 4.479 0 1 JIAF CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 1656497 GYNFOCMRARYTHB-BDTNDASRSA-N 482.625 4.202 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4296602 MFQUFIGMFLAIQT-RBBKRZOGSA-N 478.351 4.353 0 1 JIAF O=C(O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)CC(c1ccccc1)c1ccccc1 13446678 OEUMBQRMVCGPQG-MHZLTWQESA-N 465.553 4.492 0 1 JIAF CC(C)(C)OC(=O)CN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 13740245 VFLMRTWCQBLPON-BJKOFHAPSA-N 484.637 4.327 0 1 JIAF O=C1C=CC[C@H]([C@H](O)[C@@H](c2ccccc2)c2c(O)cc3c(c2O)C(=O)C[C@H](c2ccccc2)O3)O1 15262892 NVXSIKNLZGNCDG-CRQGAODJSA-N 472.493 4.169 0 1 JIAF biogenic O=C(CCc1ccccc1)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 27631800 JFVCCYXOHPSPQG-UHFFFAOYSA-N 494.083 4.447 0 1 JIAF Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29544833 HTVLCVGMDOXJJZ-OYLFLEFRSA-N 486.906 4.484 0 1 JIAF COc1cc(NCCCCCCN2CCN(C(=O)N3CCCC3)CC2)c2nccc(C)c2c1 29564706 QXDOPKJJUPTYPY-UHFFFAOYSA-N 453.631 4.358 0 1 JIAF NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 38382964 HEYBYQUUUJQWON-UHFFFAOYSA-N 486.915 4.371 0 1 JIAF O=C(NCCN1CCCC1)N1CCCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc23)CC1 45166907 OLQAVVHZXZKLDL-UHFFFAOYSA-N 485.057 4.329 0 1 JIAF O=C1Nc2cc(C(=O)NCCO)ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1 64528053 GHVSDYKIMLGPGX-DQSJHHFOSA-N 496.611 4.327 0 1 JIAF CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1ccc(Cl)cc1)C(c1ccccc1)=NN2c1ccccc1 72116960 DJHLSKUZOWMYBW-OAQYLSRUSA-N 472.932 4.137 0 1 JIAF CC(=O)N(c1cccc(C)c1)c1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)cc1C(=O)O 72179201 FBHDZTBMLWDQNY-UHFFFAOYSA-N 493.527 4.470 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 82172984 BMNPOJFAZBUDLG-NMMYMHLASA-N 498.595 4.250 0 1 JIAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccc(F)cc2)cc1C 82191802 BFKMQUPCIDITAE-UHFFFAOYSA-N 459.525 4.189 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82214261 LLWIHOCGAFXFMX-MNXHHBEASA-N 454.542 4.164 0 1 JIAF CN(C)[C@H]1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccc(F)c(F)c2F)C1 95552830 BYYSKUBHHAVRPY-LBPRGKRZSA-N 487.341 4.477 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CCCC2)O3)cc1 95699409 HUDOXNPGJVTKHC-ISJBWFOZSA-N 465.638 4.399 0 1 JIAF COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccn[nH]c2=O)cc1C(C)(C)C 95920965 UDTIOWUJACSSAD-RMKNXTFCSA-N 453.564 4.285 0 1 JIAF in-vitro C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 104581558 BCIPGOCHLKJTNW-PUOBMTDHSA-N 486.653 4.285 0 1 JIAF C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(Br)cc4F)ncnc3cc2OC)C1 141540192 UFHAOVQVIZSZRH-AWEZNQCLSA-N 487.329 4.449 0 1 JIAF COc1ccc(Oc2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1F 143165171 UFFKDWJFXWNEMB-UHFFFAOYSA-N 467.478 4.075 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)[C@H](C)C(=O)[C@@H](C)[C@@H]2c2cccc(C)c2)CC1 169306508 RFNOCRVQJNWKBM-RGXZNCPUSA-N 491.632 4.235 0 1 JIAF COC[C@@H]1C[C@H](OC)[C@@H](O)CC/C=C(C)\C=C/[C@@H](O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1 169361628 BHOYTVJWMGSIJL-RVOHSSELSA-N 462.627 4.443 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CC(Oc2ccccc2)C1 200251404 RCRONXRTECEXBO-UHFFFAOYSA-N 477.517 4.078 0 1 JIAF CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCN)C1=O)c1ccccc1 206890193 HIXSQRVONZIWDI-MWVDVNALSA-N 486.660 4.061 0 1 JIAF N#C[C@H]1CCCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1 225136667 RAKDVHGCCKGNID-KGLIPLIRSA-N 490.614 4.205 0 1 JIAF CC(=O)OC[C@@H](C)c1cc2c(c(OC(C)=O)c1OC(C)=O)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2 238768112 JATPQGUSPSEPTC-BUTVSGKSSA-N 460.567 4.250 0 1 JIAF CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1O 255284562 YJNNZZXDZYULEE-RIPMIYIYSA-N 490.725 4.055 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)c1cn(CC(=O)O)c2ccc(C(=O)Nc3ccccc3)cc12 299854594 AMGXWMAYTPNYDQ-UHFFFAOYSA-N 498.944 4.473 0 1 JIAF O[C@@](CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)(Cn1cncn1)c1ccc(F)cc1F 299862878 KFSSXONAQANKRY-LJQANCHMSA-N 483.331 4.328 0 1 JIAF CC1=C(c2ccc3nc([C@@H]4C[C@@H]5CCCC[C@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)NNC(=O)C1 587028707 ZKEZDWYLTORTJY-WTOYTKOKSA-N 475.618 4.455 0 1 JIAF COC(=O)c1cc(Br)c2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2c1 587117274 BKBXSQYBCUSPSZ-UHFFFAOYSA-N 470.205 4.031 0 1 JIAF O=C1c2ccc(O)cc2O[C@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)[C@@H]1c1ccc(F)cc1 587338362 CGMQSEPNTVBFEV-BVAGGSTKSA-N 458.445 4.142 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342395 DVJVDRPDMMVMPJ-ZIHSNCGMSA-N 499.535 4.449 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CCc3c(C)n[nH]c3C)c(=O)c3ccccc23)c(O)c1 587667872 SLKFPLSJSHCCCV-UHFFFAOYSA-N 459.550 4.228 0 1 JIAF COC(=O)[C@@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587676177 CWDZCWVPCFKBMA-YPMLDQLKSA-N 457.137 4.302 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cccc(CC(N)=O)c2N)N1 587750462 UMQFGYXWALGHKX-BSEYFRJRSA-N 468.370 4.024 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587842683 WJKLZMKHHLRTBX-SZNDQCEHSA-N 469.420 4.416 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1 587863039 BNBVHHIGAHPCOS-UHFFFAOYSA-N 472.511 4.344 0 1 JIAF CCOC(=O)c1ccccc1-c1c2ccoc2c(OCCN2CCOCC2)c2oc(=O)ccc12 653760945 PYCVOZIPTLSXOF-UHFFFAOYSA-N 463.486 4.094 0 1 JIAF COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc5c(c4)OCC5)ccc3C)cnc2[nH]1 653822838 PTBCWNFUPZPGDS-UHFFFAOYSA-N 456.502 4.457 0 1 JIAF Oc1ccc2c(c1)[C@@](Cn1nnc(-c3ccc(C(F)(F)F)cc3)n1)(c1ccccc1)NCC2 963344088 YIOBHNFMRGUPQI-HSZRJFAPSA-N 451.452 4.154 0 1 JIAF COc1cccc(CN2C(=O)CN(C(=O)c3ccc(C(F)(F)F)cn3)C[C@@H]2Cc2ccccc2)c1 1857536166 DOLMAOVQNAZWLY-NRFANRHFSA-N 483.490 4.205 0 1 JIAF COc1ccc(NC(=O)Nc2nc3c(s2)C[C@@H](NC(=O)Nc2ccc(OC)cc2)CC3)cc1 1857769848 BEZJCNWIHIYLNQ-INIZCTEOSA-N 467.551 4.483 0 1 JIAF C[C@@H]1C(=O)C[C@@H]2[C@H](O)CCC(C)(C)[C@@H]2C1=CC[C@@H]1[C@H](O)CC[C@@H]2OC(C)(C)[C@H](O)CC[C@@]21C 2356329259 ABGNAICVJIMFGN-ZUOFYBHYSA-N 462.671 4.421 0 1 JIAF COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@@H]2[C@@H]3C)c1 2356628656 ADTJGVLRJYZWNG-OFZHPCBCSA-N 499.677 4.294 0 1 JIAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1)c1cccs1 95605681 ARMMQBVRSSCQPV-GMAHTHKFSA-N 496.032 4.223 0 3 JIAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4080879 SKURSFZNKHVXAF-VPUSJEBWSA-N 489.572 4.057 0 1 JIAF O[C@@H]1CO[C@H](n2c3ccc(Cl)cc3c3ccc4c5cc(Cl)ccc5[nH]c4c32)[C@H](O)[C@@H]1O 13451390 JEOAJYYDZYNEAH-HWHRFOGPSA-N 457.313 4.347 0 1 JIAF biogenic CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(CC)CC)ccc1-2 13557222 LXKAADAEWLMNAU-UHFFFAOYSA-N 464.610 4.239 0 1 JIAF Cc1noc(NS(=O)(=O)c2ccsc2[C@H](Cc2ccc3c(c2)OCO3)N(C)C)c1Cl 13815711 VOXFYDGCNHZJNG-ZDUSSCGKSA-N 469.972 4.073 0 1 JIAF CCOCCCN1CC(=O)N2[C@@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15955134 HYYIFOIESJJIJW-QPPBQGQZSA-N 496.405 4.042 0 1 JIAF biogenic CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(OCC[C@@]21C)[C@@]1(CO)C[C@H](O)[C@H](O)C[C@H]1[C@H](O)C3 34445400 LIGGIJKUULDUQF-GMBVLCLCSA-N 450.660 4.031 0 1 JIAF COc1c(N2CC[C@@H]([C@@H](C)NC(C)C)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 34946182 MQFPHOIGJGZROC-CHWSQXEVSA-N 460.575 4.012 0 1 JIAF COC(=O)CCCCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12 36242961 GFDYIUKUGURPBI-UHFFFAOYSA-N 481.556 4.349 0 1 JIAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(Cl)n2)cc1 40861335 SFIPISOKLDFWCB-UHFFFAOYSA-N 465.937 4.478 0 1 JIAF Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3c(F)cccc3F)c21 43060402 NDZBWSARFURQOO-UHFFFAOYSA-N 469.879 4.292 0 1 JIAF CC(C)NC(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553246 AEWYHRBBGWHBNM-JANYQERESA-N 471.667 4.085 0 1 JIAF biogenic C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)oc1-c1ccccc1 45372279 OHFZZALJMWQCIT-NRFANRHFSA-N 467.573 4.344 0 1 JIAF COc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1OC 63539961 ZGZVRPRSFXRGCF-UHFFFAOYSA-N 454.490 4.139 0 1 JIAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 73162368 QSRNSKPRJDYDGI-RUZDIDTESA-N 480.555 4.342 0 1 JIAF CC[C@@H]1Cn2c(c(NCc3ccccc3F)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207592 PCPQXKLIELXBSO-OAHLLOKOSA-N 463.340 4.320 0 1 JIAF COc1ccc(-c2noc(-c3ccsc3)c2C(=O)NCCOCCO)cc1OCc1ccccc1 82235140 NCNJQIRIMBIUSZ-UHFFFAOYSA-N 494.569 4.396 0 1 JIAF CN(CCc1ccccn1)c1nc(-c2ccncc2)nc2c1CN(C(=O)Nc1cccc(F)c1)CC2 95560305 VHJQSKILWMYVHW-UHFFFAOYSA-N 483.551 4.342 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CCN(CC2CC2)CC1 95663207 FTQIFLOJLCSUOJ-VWLOTQADSA-N 491.607 4.259 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95690429 FZYPJVOXNKMGKY-MVYHEMRASA-N 497.611 4.180 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CCN(CC2CC2)CC1 95865194 DAFHQSDERJEGLI-AREMUKBSSA-N 459.634 4.480 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CC5CCOCC5)C[C@@H]34)cc2)cc1 95875085 FGZZTGXCUNFRPX-UPRLRBBYSA-N 450.623 4.013 0 1 JIAF O=C(NCc1ccc(F)cc1)O[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1 96168529 SWIGPSCRSVAHTJ-FUHWJXTLSA-N 453.392 4.034 0 1 JIAF O=C1N(Cc2cccc(N3CCCC3)n2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173141 FJXBTRTZLXVHEH-UHFFFAOYSA-N 456.594 4.034 0 1 JIAF Cc1cc2c(c(N3CCN(CC[C@H]4CC[C@H](CC(=O)CC5CCOCC5)CC4)CC3)n1)CCO2 100636961 ALTSINKARIIQJS-ZRZAMGCNSA-N 469.670 4.419 0 1 JIAF Cc1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cccc(O)c1C2=O 100822772 AGYHUJLPTURBHW-BJKOFHAPSA-N 494.499 4.363 0 1 JIAF endogenous,in-man CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 118936969 FYYIHVSEGVWNCF-DCMCHIAGSA-N 458.639 4.158 0 1 JIAF endogenous,in-man CCOc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc(OCC)c1OCC 141908108 XIRFKMIHHAWLMI-SJLPKXTDSA-N 465.550 4.396 0 1 JIAF CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(-c2cccc(OC)c2)nn1)C(F)(F)F 169309339 BJEGPLFBMSYLBM-JOCHJYFZSA-N 475.423 4.090 0 1 JIAF CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)nc2)cc1)S(=O)(=O)Cc1ccccc1 169341943 OOFXHLLDMPOVCD-UHFFFAOYSA-N 472.632 4.140 0 1 JIAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(OC)c2)c1 169707103 XDDCRPKTUJZWCA-MRXNPFEDSA-N 454.477 4.124 0 1 JIAF CS(=O)(=O)N1CC[C@@H](N2CCC(c3cc(-c4ccc(Cl)cc4)nn3-c3ccccc3)CC2)C1 199888245 LMBKRPJSPIHQBT-HSZRJFAPSA-N 485.053 4.406 0 1 JIAF Cc1cc(N2C[C@H]3C[C@H]2CN3)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 261158737 QJVKSHKJQIYIKU-SJORKVTESA-N 472.467 4.010 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299876879 GKFYKRNMRXUPAB-BIRXKXJHSA-N 462.949 4.493 0 1 JIAF CC(C)(C)c1cccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12 586944237 ORZDWBLFPHMJAY-UHFFFAOYSA-N 489.041 4.472 0 1 JIAF CCCOc1cc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2cc1Br 587024349 WQMDBYSHRSZZLT-UHFFFAOYSA-N 468.377 4.904 0 1 JIAF CS(=O)(=O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587165405 AMFCVVRPMPJGNK-UHFFFAOYSA-N 461.522 4.443 0 1 JIAF Cc1nc2[nH]c([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2cc1Br 587169394 CKVXBSOJULOPIZ-SFHVURJKSA-N 475.343 4.236 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2c1 587224332 RRCJVMWLRCUNOX-QHCPKHFHSA-N 462.575 4.113 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1[C@@H](CC(C)=O)c1ccc(O)cc1)[C@@H](C2)C3=O 587453466 OUNZZMBYSURPTR-NCIXCNSDSA-N 484.504 4.342 0 1 JIAF CC(=O)N(C)c1cccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587570534 JETJDGZPXFCPPS-AEDVSUNWSA-N 458.514 4.307 0 1 JIAF C[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c2N1 587658288 JXGHQXGHRQRRQQ-XIKOKIGWSA-N 471.414 4.395 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc(-n4nc(C)cc4C)nn3)c(=O)c3ccccc23)c(O)c1 587666992 FHSWHVJUXKMYPU-UHFFFAOYSA-N 481.560 4.197 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)CN3C[C@@H](C)O[C@H](C)C3)c(=O)c3ccccc23)c(O)c1 587667917 VFPAALRUMBJVSU-VAMGGRTRSA-N 492.620 4.001 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(OC)c3O)c(=O)c3ccccc23)c(O)c1 587668004 XTQXRGMZXZPIPN-UHFFFAOYSA-N 459.502 4.018 0 1 JIAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587704656 KMLOUCNJMDTIPF-TWTFLCLZSA-N 454.258 4.364 0 1 JIAF CCOC(=O)C[C@]1(C2CN(C(=O)OC(C)(C)C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587763141 XBSZRISQBURDBK-MCMMXHMISA-N 485.394 4.138 0 1 JIAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 587784522 IDWQSNQWNWQXKO-WDEREUQCSA-N 451.118 4.426 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@@H](C)C(=O)O 587798426 ZZSLKBNADPBTHT-PVUDRZGPSA-N 452.320 4.462 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(N3CCC(O)CC3)nc2Cl)N1 587852037 JODIZPJFDNNCDO-VFZGTOFNSA-N 460.800 4.283 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2cccc(-c3cccc(C(=O)O)n3)c2)c1OCC 587936456 CWLLJKLEUSFIJI-UHFFFAOYSA-N 496.516 4.388 0 1 JIAF COC1=C(c2ccc(OC)c(OC)c2)Oc2ccccc2[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962917097 ZBVWLWIDUDDFOS-DCFHFQCYSA-N 477.488 4.093 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1cc(Br)co1)N(C(=O)c1ccccc1N)CC2 963134400 CFROSAATSBFPLE-FQEVSTJZSA-N 457.324 4.429 0 1 JIAF O=Cc1cn(-c2ccccc2)nc1-c1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)o1 963236989 TYRXAYSMVBPBJW-BKMJKUGQSA-N 464.481 4.181 0 1 JIAF Cc1ccc(S(=O)(=O)C[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 1857577741 KSLIHKHOUUSDEP-JTHBVZDNSA-N 460.983 4.063 0 1 JIAF COc1cccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2cccs2)C4)c1 1857602726 NPSGCBYXJHYJPX-UHFFFAOYSA-N 458.590 4.252 0 1 JIAF CCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br 1857633548 BHGVATWRKYFUDH-INIZCTEOSA-N 450.333 4.459 0 1 JIAF Fc1ccc2c(c1)C[C@H](N=c1[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@H]3CCC(F)(F)C3)[nH]1)C2 1857649048 VKNFFJYVRRTAGG-JKSUJKDBSA-N 494.443 4.114 0 1 JIAF Cc1sc2nc3c(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)cccn3c(=O)c2c1C 2461904 OFDLBVOCRFTXAX-UHFFFAOYSA-N 452.967 4.142 0 3 JIAF O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCc2ccncc2)ccc2c1CCCC2 14964557 LTFPSAWQPYPKAZ-UHFFFAOYSA-N 451.548 4.114 0 1 JIAF CCOCCCN1C(=O)[C@@](C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21 14966495 IPXPSGDBCIRUBU-AREMUKBSSA-N 497.546 4.216 0 1 JIAF CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)c(F)c2)C(=O)O1 28336897 IAGGLPWECTWXLG-IBGZPJMESA-N 462.978 4.020 0 1 JIAF O=C(C=C1CCN(C(=O)c2ccc(O)cc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 43016219 AHNCPMUENNAKMN-AREMUKBSSA-N 487.575 4.238 0 1 JIAF O=C(NCc1ccco1)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 49110344 HKOUNDNKRVMCIE-UHFFFAOYSA-N 455.518 4.247 0 1 JIAF c1cc(-c2sc(-c3ccc(C4=NCCCN4)cc3)c3c2OCCO3)ccc1C1=NCCCN1 66075676 AWMBECQBIWUUEL-UHFFFAOYSA-N 458.587 4.333 0 1 JIAF CC(C)C(=O)c1ccc(OCc2ccc(CNC(=O)c3cn(C)cn3)cc2)c(C(F)(F)F)c1O 68198441 RYINQFMHVVYWNS-UHFFFAOYSA-N 475.467 4.492 0 1 JIAF in-vitro CCN(C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1)c1cccc(CC(=O)O)c1 72114823 BJVBKRYJOXRBAD-QHCPKHFHSA-N 460.530 4.257 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(C)(C)N(C)C)cs1 82069275 YEFRQMWZSXLYSR-OAQYLSRUSA-N 495.645 4.433 0 1 JIAF COc1cc2nc(NCCCCNC(=O)c3ccoc3)nc(NCc3ccco3)c2cc1OC 82118471 XKVRZOISIYMJGN-UHFFFAOYSA-N 465.510 4.067 0 1 JIAF CCN(C)c1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143612 YNZJNXZRTQDNAK-BEKAIBRUSA-N 482.625 4.426 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCCSC 82218651 OJRJLQHSMIMTLY-HPYXHBHTSA-N 482.646 4.154 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(Cc2ccc(-c3ccccn3)cc2)CC1 95864810 ZCUGYRQXJWLUBG-SANMLTNESA-N 482.628 4.419 0 1 JIAF O=S(=O)(CCCF)NCc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114977329 JMMHNUMAYYDDFP-JOCHJYFZSA-N 451.007 4.428 0 1 JIAF CCN(CC(F)(F)F)c1ncc(Cl)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261191392 ZGMMNVOQHSWQRT-KBXCAEBGSA-N 485.938 4.373 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cncc(C)c5[nH]4)c3c2)cc1 586953841 QMPNZEYZYNVTPX-UHFFFAOYSA-N 475.530 4.387 0 1 JIAF CN(C)CCOc1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1 586961207 STHBBKJEHQDSCR-HHHXNRCGSA-N 450.402 4.006 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2c1 587177710 VFCTZEFJFXQAMQ-UHFFFAOYSA-N 467.526 4.174 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587230951 KHMSMWYWUJUNDV-WOJBJXKFSA-N 475.549 4.325 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330222 GCYFOOFRWZVEGG-DHLKQENFSA-N 470.399 4.196 0 1 JIAF Cc1ccc2nc(N3CCCCC3)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1 587591959 XNXKURKDWANVRB-GJZUVCINSA-N 483.524 4.402 0 1 JIAF CC(C)(C)OC(=O)C[C@H]1C[C@@H]([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)OC(C)(C)O1 587609200 MWKSVROFPLQEIM-XDVSYSQESA-N 470.518 4.364 0 1 JIAF O=C(C1CCN(c2ccc(Cl)nn2)CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656424 ZWSRXNDZRGSTBP-UHFFFAOYSA-N 481.890 4.342 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N3CCN(CC(F)(F)F)CC3)s2)N1 587709031 HJWCVOSLFACTBI-PIGZYNQJSA-N 493.368 4.353 0 1 JIAF COC(=O)C[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962962326 UXGNDNYPXXIAFZ-HOYKHHGWSA-N 498.542 4.125 0 1 JIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3(CO)CCCC3)CC2)c1)c1ccc(Cl)cc1 1772619006 YHMLHUBPCDRGHB-UHFFFAOYSA-N 470.013 4.226 0 1 JIAF COc1cc2nc(NC(=O)CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)sc2cc1OC 1772655554 MTTPIDPRYQZCKZ-UHFFFAOYSA-N 494.539 4.089 0 1 JIAF Cc1cc(-c2ccnn2C)cnc1C(=O)N[C@@H]1CNCC[C@H]1c1ccc(Cl)c(C(F)(F)F)c1 1857548749 PEGJPBHSUOMJHE-QFBILLFUSA-N 477.918 4.338 0 1 JIAF CC(C)CCC(=O)Nc1cccc(CCCNC[C@H](O)c2ccc(O)c3nc(O)ccc23)c1 1857560325 PQYHRVMMOHBIOO-QHCPKHFHSA-N 451.567 4.277 0 1 JIAF COc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1 1857583483 MGMDEZNFRRQMGG-INIZCTEOSA-N 461.444 4.373 0 1 JIAF COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CCCC(C)C)[C@@H]4CCC[C@H]([C@@H]2[C@H]1C)N34 2356294736 DCJPJLWYSNSKOZ-JAFMCVDRSA-N 487.637 4.161 0 1 JIAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356648045 MONHXODQUWQNMQ-XFRJYHNWSA-N 499.746 4.442 0 1 JIAF C=CC(C)=CC[C@H]1[C@@](O)(CSC[C@@H](NC(C)=O)C(C)=O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C 2356803502 XDUGCDBGWHNOCN-SIVATIIPSA-N 465.700 4.280 0 1 JIAF COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OC(C)=O 2356842645 MWUBEKFSCVGPKW-PLQURTFXSA-N 462.627 4.316 0 1 JIAF CC(C)[C@H]1CN=C2N1C[C@@H](Cc1ccc(O)cc1)N2C[C@H](C)NC(=O)CCC1CCCCC1 13545619 OOZXTLWQSZUDRN-QUURXOELSA-N 454.659 4.180 0 3 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2ncc(-c3ccccc3F)cc2C1=O 61922705 NAZKFJIDOIPBCY-MVYHEMRASA-N 495.570 4.379 0 3 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4204888 CTQZMJVNMZSYQL-VXQMPNGUSA-N 474.557 4.426 0 1 JIAF CCCCC1=C(C(=O)NS(C)(=O)=O)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 13473498 FKPDHIVFRHLWEY-DEOSSOPVSA-N 487.574 4.356 0 1 JIAF O=C(O)c1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1 13538366 PTOGCMYUHSNVPZ-UHFFFAOYSA-N 469.501 4.474 0 1 JIAF Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc(F)cc4s3)CC2)c(C)c1 14383405 KKFGREMCMLMRGX-UHFFFAOYSA-N 461.584 4.400 0 1 JIAF Cc1c(-c2cccs2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 28387645 RSRYQTUNBBUCHN-FQEVSTJZSA-N 453.514 4.073 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3cc(Br)ccc23)cc1 29059756 BFOQXQJHELRPCL-INIZCTEOSA-N 487.301 4.448 0 1 JIAF COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1 40424339 MYZSZLVGIKQBME-UHFFFAOYSA-N 464.499 4.146 0 1 JIAF COCCCN(Cc1ccccc1-c1ccc(C(=O)N2CCNCC2)cc1)C(=O)Cc1ccccc1 40915461 XIMCNBZXXDFXEO-UHFFFAOYSA-N 485.628 4.007 0 1 JIAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCOc2ccccc2)n1 45195821 KTEOHUWYWDIOBE-DEOSSOPVSA-N 459.594 4.358 0 1 JIAF COc1ccc(CN2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC 45245334 XVYISGJLURJDNX-FQEVSTJZSA-N 485.584 4.383 0 1 JIAF COc1cccc(-c2cc(C(=O)Nc3coc4cc(OC(C)=O)cc(O)c4c3=O)ccc2OC)c1 45338911 WIRHORULKPXPFI-UHFFFAOYSA-N 475.453 4.360 0 1 JIAF COc1c(C(=O)NCCN2CCN(c3ccccc3C)CC2)cc(Br)c2ccccc12 53044984 ZIVBQUNYSGOUKO-UHFFFAOYSA-N 482.422 4.471 0 1 JIAF O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21 64540458 KGJDHBDNYIVRSF-UHFFFAOYSA-N 451.517 4.343 0 1 JIAF Cc1cccc(C(C)(C)C)c1NC(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 72106259 NZKODBBYXORBLU-DHIUTWEWSA-N 480.609 4.140 0 1 JIAF CCCC(=O)N(Cc1ccc(-c2cc(F)ccc2-c2noc(=O)[nH]2)cc1)[C@H](C(=O)O)C(C)C 84616691 VEBNQQOYACDUGM-NRFANRHFSA-N 455.486 4.074 0 1 JIAF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95600767 YJFCQCPZICPJOQ-ZONZVBGPSA-N 480.605 4.106 0 1 JIAF COc1ccc(-n2n[o+]c(O)c2-c2nn3cc(-c4cc5ccccc5oc4=O)nc3s2)cc1 98082728 GQTAYGQNJIZRCT-UHFFFAOYSA-O 460.451 4.005 0 1 JIAF Nc1n[nH]c(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1-c1nc2ccccc2s1 114398116 BYRYKQVHIYVTQA-UHFFFAOYSA-N 469.577 4.270 0 1 JIAF NCc1ccc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)Nc3cn(C(N)=O)c4ccccc34)c2)cc1 148349840 AVSVQCGWNHGNFA-VWLOTQADSA-N 496.571 4.329 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696166 APBOMCDETILEPU-XZOQPEGZSA-N 455.576 4.322 0 1 JIAF Cc1nnsc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709499 CZKIHLUGEMCBJS-GUYCJALGSA-N 477.512 4.409 0 1 JIAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3c[nH]c4ccccc34)cc2)C1 223447011 KWAIKQBFAKDOEH-GOSISDBHSA-N 452.558 4.215 0 1 JIAF C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3F)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1 223575957 HJJKIPLMIWXFHS-SJCJKPOMSA-N 466.769 4.286 0 1 JIAF CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1 253638105 OFKPBSZSSNDQJL-WGSAOQKQSA-N 497.669 4.063 0 1 JIAF O=C1CCc2c(cccc2C2CCN(C[C@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)N1 473144857 DTYXVZRWCMJUOM-QHCPKHFHSA-N 484.596 4.422 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586962649 YAEXXQMXSNPQFN-TZYHBYERSA-N 467.591 4.363 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c1 587030118 YGIPRWZERJTOPA-UHFFFAOYSA-N 466.592 4.115 0 1 JIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc(N)c(N)cc5[nH]4)c3n2)cnn1C 587128469 ASQCZQDVSBTZBM-UHFFFAOYSA-N 463.496 4.044 0 1 JIAF FC(F)(F)c1cc2nc(-c3nccnc3I)[nH]c2cc1Br 587186369 JIOPWOOMIFLCKU-UHFFFAOYSA-N 469.002 4.406 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2nc(Cl)c[nH]c-2n1)OCc1ccccc1 587203590 LYSWEBFBVJCRTI-QGZVFWFLSA-N 465.897 4.059 0 1 JIAF COc1ccc(NC(=O)COc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587433579 SJJOOEORMLWCMV-HRFSGMKKSA-N 475.497 4.219 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1CC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587437852 LSNPKXGQNQQAHZ-NWJQHBQLSA-N 473.566 4.170 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@H]2C[C@]12CC(=O)c1ccc4c(c1O2)CCCC4)OCC(C)(C)CO3 587535640 MQTHIYKAIIDOBJ-DQWDPOKPSA-N 454.563 4.258 0 1 JIAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607084 FQGSHKOPHDDPTG-VMODYCNZSA-N 460.482 4.360 0 1 JIAF Cc1nn(CCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1Br 587654543 UDGDDHBSZSLRRS-UHFFFAOYSA-N 473.277 4.340 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3nc(C)c(Cl)c3C)c(=O)c3ccccc23)c(O)c1 587664460 CVFXUJGKYUDEIR-UHFFFAOYSA-N 479.968 4.422 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CN(C)C(=O)OC(C)(C)C)c(=O)c3ccccc23)c(O)c1 587667423 NHQXKKYVOHKMJQ-UHFFFAOYSA-N 480.565 4.122 0 1 JIAF CCOc1ccc(-c2nn(C(=O)CCN3C[C@H](C)O[C@H](C)C3)c(=O)c3ccccc23)cc1OCC 587670812 UBUPNXTWHUJFJB-KDURUIRLSA-N 479.577 4.000 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587762579 TWGQYVLAZQKWDS-FOMLIJIXSA-N 461.375 4.013 0 1 JIAF CC(=O)C[C@@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587813991 XFKNSHUQIAQBLU-SPSFWMDKSA-N 492.341 4.196 0 1 JIAF Cc1ccc(C[n+]2cn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@@H]34)c3ccccc32)cc1 653802046 NHEYHJWJTSJTNP-VMPREFPWSA-N 451.594 4.252 0 1 JIAF Cc1cc(Br)ccc1[C@]1(CCCCC(=O)O)NCCc2ccc(C(=O)N(C)C)cc21 962927042 DKSABPBYFJKROR-DEOSSOPVSA-N 473.411 4.494 0 1 JIAF Cc1c([C@@]2(C)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cnn1C 963015700 MBQDOQBYCANTIK-BWKNWUBXSA-N 462.937 4.278 0 1 JIAF O=C(O)c1cc([C@@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c[nH]1 963184811 UDTKWHNXGRYANW-HTAPYJJXSA-N 478.854 4.470 0 1 JIAF CCOC(=O)CCCC[C@@]1(c2ccccc2OC(C)=O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963227117 FKVWWNBQUUAGEX-YWEHKCAJSA-N 490.556 4.126 0 1 JIAF O=C(O)c1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1O 1772631289 YRXAULDFMFLEKC-CSKARUKUSA-N 493.523 4.355 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@@H](NC(=O)OC(C)(C)C)C4)nc3n2)cc1Cl 1857585346 AUKXRJLEMFVDHC-CQSZACIVSA-N 473.961 4.170 0 1 JIAF Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3c(F)cccc3C(F)(F)F)CC2)c1C 1857636995 GFSBKLGTWMRGCC-UHFFFAOYSA-N 476.478 4.051 0 1 JIAF COc1ccc(S(=O)(=O)[C@]2(C(=O)Oc3ccccc3)CCC3(CCNCC3)C2)cc1Cl 1857643850 UWGVCRPMVQGAAN-HSZRJFAPSA-N 463.983 4.020 0 1 JIAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)Cn1ccc2cc(Br)ccc21 2356753962 SWFURVWNOVMIFN-FPOVZHCZSA-N 462.432 4.143 0 1 JIAF CCCCC[C@H](C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O 2356801415 QPHCOPYVQIDEHH-LYCSZFELSA-N 452.588 4.273 0 1 JIAF CCCCC[C@H](C=C[C@H]1[C@H](C=CCCCCC(=O)OC)[C@H](O)C[C@H]1OC(C)=O)OC(C)=O 2356807850 YFKVHMFAMUUTDI-OYTPZHDJSA-N 452.588 4.273 0 1 JIAF CC(C)C[C@@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccccc2)C1=O 36382385 WTVVDPFBVOIUCW-QHCPKHFHSA-N 456.594 4.177 0 3 JIAF O=C(NCCN1CCCC1)c1ccc(Cn2c(O)c3cc(Br)ccc3nc2=S)cc1 253496781 DINNHLOJYJNLJV-UHFFFAOYSA-N 487.423 4.108 0 3 JIAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764820 RSMRVYUXIWQMHB-RBBKRZOGSA-N 467.635 4.204 0 1 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1 768547 IGWNOBKFHKVVRU-BQQUOAEZSA-N 490.575 4.441 0 1 JIAF COc1ccccc1N1CCN(CCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 13531216 KQPZDMZTTZGFPF-UHFFFAOYSA-N 465.619 4.350 0 1 JIAF COC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1 13558588 SDNMTFBPQADSSB-UHFFFAOYSA-N 485.533 4.072 0 1 JIAF COC(=O)c1ccc2c(c1)c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C 13776625 QEXYHZHSFJBUPP-UHFFFAOYSA-N 495.539 4.290 0 1 JIAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N12 15956246 SBCZEMPXOCMTMA-KCWPFWIISA-N 451.526 4.062 0 1 JIAF biogenic COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl 28703574 ZFWLXTPDKRBCNN-HXUWFJFHSA-N 490.951 4.220 0 1 JIAF Cc1cc(Br)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12 28703658 HHYOQRDAWFAMAJ-INIZCTEOSA-N 453.340 4.005 0 1 JIAF CC(C)(Oc1ccccc1S(C)(=O)=O)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242510 KPGQJOKTAACSPX-QODKUXPHSA-N 489.590 4.184 0 1 JIAF CC(C)NC(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36356334 AEWYHRBBGWHBNM-MRRPDTRWSA-N 471.667 4.085 0 1 JIAF biogenic O=S(=O)(c1ccccc1)N1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1 36381479 WJHRKVBBKSREJF-UHFFFAOYSA-N 464.410 4.084 0 1 JIAF CCO[C@@H](Cc1cccc(C2=NO[C@@H](c3ccc(I)cc3)C2)c1)C(=O)O 40939799 MEYWXOFHDKSPPL-MOPGFXCFSA-N 465.287 4.189 0 1 JIAF CN1CCN(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccc(Br)cc23)CC1 66259602 KSZQAQVWGITECW-UHFFFAOYSA-N 468.804 4.046 0 1 JIAF COc1ccc([C@H]2CN(CCC3(O)CCOCC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1 71329525 OLINDOIRFAZHRH-GBXCKJPGSA-N 473.013 4.324 0 1 JIAF in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1ccccc1 95702309 TYQSKLCUUHTQPV-KYTVRQNUSA-N 477.580 4.240 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(C(=O)Cc4ccccn4)CCCCN3[C@H]2CO)cc1 95874452 RSGKDCFUGCWFFC-IUAQSZDVSA-N 455.602 4.051 0 1 JIAF CC(=O)O[C@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 98083267 VGEVFODMPBFOHX-WILZZOEFSA-N 498.572 4.287 0 1 JIAF CO[C@H]1CC[C@H](CC(=O)C[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)C1 100636929 BMKPHJNEWGQZHK-QENXHYHDSA-N 469.670 4.499 0 1 JIAF O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3c(c2)OCCO3)CC1)c1cccc2ccccc12 100916062 DEQLKPULTLAOCN-OYRHEFFESA-N 480.630 4.486 0 1 JIAF O=C(Nc1nc2ccc(Cl)cc2s1)N1CC=C(c2ncc([C@@H](O)CO)cc2Cl)CC1 141064880 PBQRGPBQFOIWMK-INIZCTEOSA-N 465.362 4.345 0 1 JIAF CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccnc5)c4)s3)ccc2C1=O 145316942 HKAMHCXZKNDFHZ-UHFFFAOYSA-N 462.556 4.259 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169695129 VZBSVCKVBQOUML-NHCUHLMSSA-N 455.576 4.322 0 1 JIAF CC(C)Oc1cnc2c(Nc3cc(Cl)c(F)c([C@@]4(CF)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2n1 226079644 KUNYBHVUTOOITE-OLZZKDKNSA-N 474.899 4.246 0 1 JIAF CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 299823703 SRGYPZUCDIFDTE-UHFFFAOYSA-N 487.622 4.207 0 1 JIAF COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(Cl)cc3)CCO4)CC2)ccn1 473137244 XGTIADVQXSFLRF-UHFFFAOYSA-N 452.946 4.145 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3c(Cl)c(Br)cnc3[nH]2)cc1OC 586976039 SHOZJBCQBLZELQ-GFCCVEGCSA-N 476.556 4.202 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1 587018167 XUQVYQDLJDYBBG-UHFFFAOYSA-N 454.577 4.367 0 1 JIAF COC(=O)c1cccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 587092152 RXQDBIKQNSDYAN-UHFFFAOYSA-N 457.449 4.155 0 1 JIAF FC(F)(F)c1nn(CCc2nc3ccc(CN4CCOCC4)cc3[nH]2)c(C2CC2)c1Cl 587116899 LZGDFTPCEACOJV-UHFFFAOYSA-N 453.896 4.384 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341001 XKPSGWQLLGYVHM-VTZPFEBOSA-N 464.449 4.431 0 1 JIAF CCOC(=O)c1sc(Nc2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)nc1C(F)(F)F 587368028 GTJVYDWDLJFSRW-UHFFFAOYSA-N 477.424 4.499 0 1 JIAF N[C@@H](Cc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)C(=O)O 587574993 HPJBVCSCNHSYON-HTLVZCCDSA-N 481.504 4.252 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@H](C)CN3C[C@H](C)O[C@@H](C)C3)c(=O)c3ccccc23)cc1OCC 587668703 FTNHKFNISLRTNS-AABGKKOBSA-N 493.604 4.246 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(C[C@@H](N)C(=O)O)cc2)N1 587745449 JSBFCJHTAPDIBW-OJJCTEDXSA-N 483.381 4.369 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOC[C@H]2[C@@H](C)NC(=O)OC(C)(C)C)N1 587757414 UVVRDJQNZPZWPS-HNGAVHBYSA-N 457.384 4.267 0 1 JIAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)N3CCOCC3)c2)cc(-c2ccc3ncsc3c2)n1 653672861 IAVVAJKXKRSFQA-KRWDZBQOSA-N 489.601 4.472 0 1 JIAF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc(Br)c1)c1ccccn1 653905152 JEAJNRGVXLGJAW-QFIPXVFZSA-N 489.377 4.464 0 1 JIAF CN(C)c1nc([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(Cl)n1-c1ccccc1 962637657 OSYWGMZVLBWZLL-SJORKVTESA-N 480.874 4.179 0 1 JIAF NCCCC[C@H](N)CN(CC(=O)NCc1cccc2ccccc12)C(=O)c1ccc2ccccc2c1 1772620912 HVSLXWZBVLOWPD-MHZLTWQESA-N 482.628 4.208 0 1 JIAF O=S(=O)(c1cc(C(=S)Nc2cc(F)c(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1 1772633209 JNHWCHLGCVXZJP-UHFFFAOYSA-N 485.336 4.219 0 1 JIAF Cc1ccccc1-n1nnc(C(=O)Nc2ccc3cc(CN4CCSCC4)ccc3n2)c1C 1857557994 ONVIDTIHAKDBLQ-UHFFFAOYSA-N 458.591 4.233 0 1 JIAF CC(C)=C1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@@H](O)[C@@H]5[C@@H](C)N(C)C)[C@@H]4CC[C@H]3[C@@H]2O)C1=O 2356407273 VSNSBSZXWOFUMA-VLSYQCFZSA-N 472.714 4.084 0 1 JIAF COc1cc(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)ccc1OC[C@H](O)C(C)(C)O 2356594650 XYVIHRJUIIUQSN-QFIPXVFZSA-N 482.529 4.172 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@@H]1O 2356681098 GNBMPZIHNQLSMD-OFQHORBXSA-N 488.709 4.264 0 1 JIAF COc1cccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cc2cccs2)c1 13151190 MNRFRAOJLRQORU-QPPBQGQZSA-N 456.608 4.107 0 3 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@@H]3C[C@H](C(C(C)=O)C(C)=O)[C@H]2C(C)=O)C1 254025920 WWSXFPXFVRGNOL-SPXDCXSDSA-N 472.622 4.365 0 3 JIAF O=C(NCc1ccc(F)cc1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 2498853 JPXMSEKWAHECBD-UHFFFAOYSA-N 489.432 4.051 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCOc1ccccc1 4296772 ZXIDJBVFXAEYCG-AHKZPQOWSA-N 490.556 4.390 0 1 JIAF COC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@]12c1ccc(OC)cc1 8019524 VDWGQTJVRLIABS-ZYWWQZICSA-N 474.509 4.386 0 1 JIAF O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1 13560130 HCBPQZXZGZQZNT-UHFFFAOYSA-N 457.924 4.190 0 1 JIAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(S(N)(=O)=O)c4)cn3)[C@H]12 13673183 WMXZBCXXVPXZNK-HLBWOJLBSA-N 466.603 4.413 0 1 JIAF CCCCNC(=O)Cn1c(=O)cc(C(F)(F)F)c2c(C)nn(-c3cccc(Cl)c3C)c21 20598069 JCWVOFJGWJMQOM-UHFFFAOYSA-N 454.880 4.393 0 1 JIAF CCN(CC)CCCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC 26013532 ZKYKSYVXIGIJKD-UHFFFAOYSA-N 482.408 4.481 0 1 JIAF C[C@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)Cc1ccccc1 29334191 XFAWSTHURRVWFP-PCTXCQIDSA-N 491.632 4.494 0 1 JIAF FC(F)Oc1ccc(-c2ccnc3cc(-c4cccc(-n5cnnn5)c4)nn23)cc1OCC1CC1 45372808 ZTGANFSXMRLARP-UHFFFAOYSA-N 475.459 4.429 0 1 JIAF Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1 49045863 OTKZOEOQKWTXMD-GHTZIAJQSA-N 460.529 4.047 0 1 JIAF CC(C)(C)c1csc(NC(=O)[C@@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1 49807660 BCOLACLNEZWNJQ-SFHVURJKSA-N 450.626 4.383 0 1 JIAF O=S(=O)(c1ccccc1-c1ccc(CN2CCC(CCO)CC2)c(F)c1)N1CCCCC1 72116774 YZQBVVNWRKCVOK-UHFFFAOYSA-N 460.615 4.262 0 1 JIAF CCCCOCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3cc(OC)cc(OC)c3)n2)C1 82081558 XLEVNVBOCGSRSD-QGZVFWFLSA-N 476.595 4.039 0 1 JIAF CCN(C)c1ncc(C(=O)NCc2ccccc2Cl)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144623 NXFPUTHOWCETDF-UHFFFAOYSA-N 470.957 4.209 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)CCc1ccccc1)CC(C)(C)O2 82172159 OBVXXCBGODCREW-UKILVPOCSA-N 496.648 4.287 0 1 JIAF C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197069 BQMXLRVXFLTCSM-QLCOJLISSA-N 492.660 4.464 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2ccccc2OCc2ccccc2)C1 82207682 FTBJQURAPGWZQG-RCOXAODPSA-N 494.632 4.085 0 1 JIAF O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F 95562279 RFZPNNMXKDPBMG-UHFFFAOYSA-N 464.387 4.322 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C 95687482 OQFYOXMSAHGAGX-XHNVNVPESA-N 485.600 4.294 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)[C@H]4CCOC4)c(OC)nn23)c(OC)c1 96172531 HKDSRZVMFVWZGW-KRWDZBQOSA-N 473.595 4.240 0 1 JIAF COc1cccc(Cc2cc(C(C)C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1 96271820 IJHCATOAXCRMJB-UHFFFAOYSA-N 470.367 4.367 0 1 JIAF Cc1nnc(N2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)s1 100286643 AVNUEWMWXGGACZ-VQTJNVASSA-N 459.483 4.388 0 1 JIAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 104524745 KUTMUEYCVNCJLI-HFYXNAFRSA-N 490.648 4.136 0 1 JIAF O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1 114603166 NJTCYGAQRADUAS-UHFFFAOYSA-N 485.462 4.094 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N(C)C3CCOCC3)c(F)c2)n1 142072398 MQGKLBGKZOXEHX-HRAATJIYSA-N 485.560 4.021 0 1 JIAF O=C(C[C@@H]1C/C=C\CCC(=O)N[C@@H]2c3ccccc3C[C@@H]2OC1=O)NCc1ccc(Cl)cc1 169294424 GWFKHZRABSRIEY-WLQHFBOJSA-N 466.965 4.028 0 1 JIAF CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(-c2ccc(F)cc2)nn1)C(F)(F)F 169309335 IVHNBMYPGKGYBN-NRFANRHFSA-N 463.387 4.221 0 1 JIAF O[C@@](CN1CCC(OCc2ccc(Cl)cc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F 169323122 LODASYCVHKQMCH-QHCPKHFHSA-N 497.373 4.432 0 1 JIAF COCCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1CC21CCc2ccccc2CC1 201265242 XADQGEBURBZDBZ-GDLZYMKVSA-N 484.575 4.008 0 1 JIAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3nc4ccccc4o3)[nH]c12 205652759 LJYFCWCPJGFGJD-UHFFFAOYSA-N 478.516 4.482 0 1 JIAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 220562884 BNGKOZFVWCNJPD-UHFFFAOYSA-N 473.620 4.110 0 1 JIAF C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@H](CC1CCCCC1)C(=O)N1CCOCC1 253723773 VJUQPOHHLBRDOA-YADARESESA-N 489.632 4.236 0 1 JIAF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@]12C 299847443 QSAGRRBISWNEAA-PODDSXJCSA-N 472.622 4.236 0 1 JIAF CC[C@@H](CO)N(Cc1ccc(O)c(OC)c1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]21 299883793 RZZCAPLDRZUNGX-ONEKSGSWSA-N 457.611 4.288 0 1 JIAF COC(=O)c1cc(Br)c2nc(-c3cc4cc(Br)c(O)cc4oc3=O)[nH]c2c1 586999724 HJQSLGNYTFBUCB-UHFFFAOYSA-N 494.095 4.354 0 1 JIAF FC(F)(F)c1cc(-c2nc3cc(I)cnc3[nH]2)c(Br)cn1 587115912 DZAYRTJMHULBKY-UHFFFAOYSA-N 469.002 4.406 0 1 JIAF COc1ccc(NC(=O)COc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1 587391451 UBXRJIKHNJLYJI-QHCPKHFHSA-N 462.502 4.318 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575771 DETDFMYVOMYBMG-RPLLCQBOSA-N 488.496 4.059 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3nn(-c4ccccc4)cc3O)c(=O)c3ccccc23)c(O)c1 587667640 OFGANHRTSCKIEH-UHFFFAOYSA-N 495.539 4.195 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587680089 GVDIYBIZDQLRKB-QYDFFDIFSA-N 486.227 4.420 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cccc(N)c1C(=O)c1cccc(N)c12 587748142 VAEKRMPBELJNEP-BGJPBQGDSA-N 452.327 4.123 0 1 JIAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCCC1 587766504 NPJVFIHNYRGTBP-QKFKETGDSA-N 477.374 4.222 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(CO)cc12 587828092 RNRGAFRTJJKIMR-RKNYENMMSA-N 452.323 4.451 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O 587869154 AOVRSUNDAZKKTI-UHFFFAOYSA-N 488.495 4.015 0 1 JIAF COc1ccc2c(c1OC)[C@]1(CCC[C@H]1S(C)(=O)=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670177 QGWCOYZUPYPYJZ-AUSIDOKSSA-N 497.535 4.214 0 1 JIAF Cc1cccc2c1[C@](c1cnn(C)c1C)(C(F)(F)F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862801 HGLZKVPGYWFOQH-OPAMFIHVSA-N 467.488 4.479 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)sc1Cl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c4cc(-c5cccnc5)oc(=O)c4C[C@@H]23)[C@@]1(C)CO 2356807657 XZOGWFNSIWMILU-QPXIQXPMSA-N 467.562 4.152 0 1 JIAF CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N3CCCCC3)ccc1O2 788095 TVWGTTKXNFYTGA-AREMUKBSSA-N 493.623 4.489 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(N3CCCCCC3)c(=O)cc1[C@H](NC(C)=O)CC2 2160836 MWTIDWXTWRCUIB-OAQYLSRUSA-N 466.578 4.243 0 1 JIAF biogenic CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153420 AIKPPYWIEYENOQ-WKHFQEMYSA-N 460.933 4.389 0 1 JIAF COc1cccc(C(=O)O)c1Cn1nnc(-c2cccc(OCc3ccc4ccccc4n3)c2)n1 13452792 KTJFXXCSESQRCA-UHFFFAOYSA-N 467.485 4.222 0 1 JIAF N[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23360832 RYTXLXDKGBGSQO-MHZLTWQESA-N 465.588 4.258 0 1 JIAF CN(C)C[C@]1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27902808 YZIMZVLLYYLUDQ-AREMUKBSSA-N 467.516 4.023 0 1 JIAF N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1)CS2)c1ccccc1 28118718 IVIDZBGALXXDPN-FCHUYYIVSA-N 459.546 4.211 0 1 JIAF CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@@H](CC(=O)O)c2cnc[nH]2)cc1 28336486 ARIXIUMAGVRJDS-QHCPKHFHSA-N 489.569 4.177 0 1 JIAF Cc1ccc2nc(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)[nH]c2c1 29128290 BGQITKZOLNRSMS-QFIPXVFZSA-N 459.575 4.384 0 1 JIAF CCOc1ccc(Cc2nc3cc(NC(=O)/C=C/C(=O)OC)ccc3n2CCN(CC)CC)cc1 29331850 NIHXAEHUKKYQEW-CCEZHUSRSA-N 478.593 4.035 0 1 JIAF Cc1ccc(C(=O)N(C)Cc2ccco2)c(C2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)n1 33681435 RFGUZRWIGDQWQR-JXMROGBWSA-N 487.556 4.403 0 1 JIAF Cc1cccc(CNCC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)n1 58568319 KWLWWMALNGTAQY-UHFFFAOYSA-N 469.376 4.146 0 1 JIAF O=S(=O)(NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1)C1CCCCC1 72184528 XBZWELUWALMHOD-QFIPXVFZSA-N 482.572 4.301 0 1 JIAF COc1cncc(-c2cccc([C@@]3(c4ccc(OC(F)F)cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1 73313103 GIMSIOKOSRIQLD-RUZDIDTESA-N 499.468 4.280 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccccc2C)n1 82073115 LGEQNUSNCXTELC-HSZRJFAPSA-N 454.615 4.273 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1cc(OC)c(OC)c(OC)c1 82144579 TWWPEXHWBJEGIW-KRWDZBQOSA-N 494.592 4.361 0 1 JIAF O=C(NCCCN1CCCC1)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181207 DXFNCEVYBFSUDK-VWLOTQADSA-N 496.696 4.031 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2ccccc2OCc2ccccc2)C1 82198540 JHARIJOHRBYFMO-GSLIJJQTSA-N 496.648 4.189 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@H]34)cc2)cc1 95875381 ZMAZWNHIUCVENS-UBFVSLLYSA-N 489.582 4.232 0 1 JIAF O=C1N(Cc2cccc(-c3cnccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173102 MANWMDXZWSBIHD-UHFFFAOYSA-N 464.573 4.496 0 1 JIAF COc1ccc(S(=O)(=O)NCCc2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)cc1 96938665 AMCKQOXYWRBHRT-UHFFFAOYSA-N 498.004 4.463 0 1 JIAF CSc1ncc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)n1Nc1ccccc1 103170640 UDFFAPHVCSKFDU-LJQANCHMSA-N 468.970 4.400 0 1 JIAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)cc1F 113879851 NCLUCWLPELFAKK-HXUWFJFHSA-N 477.895 4.412 0 1 JIAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccc(F)cc2)c1 115036600 KJCXRTOBKHMTNV-UHFFFAOYSA-N 456.857 4.438 0 1 JIAF COCC1CCN(c2nc(N3CCC(CO)CC3)nc3scc(-c4ccccc4)c23)CC1 147552391 IMTNMPPMACICHP-UHFFFAOYSA-N 452.624 4.430 0 1 JIAF Nc1ccc(-c2ccncc2)cc1NC(=O)c1cnc2c(c1)cc(C1CC1)n2CCN1CCOCC1 148221164 GXWLJZUWPTZKSN-UHFFFAOYSA-N 482.588 4.142 0 1 JIAF O=C(Nc1cccnc1-c1ccccc1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724930 XHXSSJIZXRXGJX-IRLDBZIGSA-N 467.529 4.194 0 1 JIAF C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@H](O)[C@@]2(C)C(CO)=CCC[C@@H]21 238745700 FIJYSEWOBHAWFY-BRKNYJNUSA-N 470.606 4.306 0 1 JIAF CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@@H](O)[C@@H](C)CC=CCc2ccc(F)c(O)c2C(=O)O1 253723723 UZYHYMLJNHZVAQ-LFBSISGQSA-N 457.542 4.489 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CCc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 299874997 CHFRYYYMGIFKHF-QFZRFWILSA-N 482.621 4.241 0 1 JIAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1)N1CCC1 586955419 ICCBLAVSYHDUAP-UHFFFAOYSA-N 466.819 4.327 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCO3)OCc1ccccc1 587205127 XWIRAWBUFANPNK-OAQYLSRUSA-N 473.485 4.393 0 1 JIAF COC(=O)[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541780 VGYQWYZQSICCDC-PGRDOPGGSA-N 455.260 4.185 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3c(N)cnn3C)c(=O)c3ccccc23)c(O)c1 587663811 RWZFWUNAAFKQFJ-UHFFFAOYSA-N 488.592 4.180 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](/C(Br)=C(/Br)C(=O)O)N1 587670255 JMQKYMDHRQPXCM-ZPYYSNHUSA-N 471.946 4.250 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2CC2)([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587769256 NXODSUFVTWETHQ-LEXZLQQCSA-N 469.395 4.364 0 1 JIAF CC(=O)[C@@H]1C(=O)N(C)C(C)(C)[C@@H]2Cc3cccc4[nH]cc(c34)[C@H]2[C@]12NCCc1ccc(F)c(C)c12 962303854 XHKZKZTZBPVHPF-GQKQNTPFSA-N 473.592 4.368 0 1 JIAF COc1ccc([C@]2(c3cccc(C)n3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962698648 NMQIVFLKKPJMBV-DVECYGJZSA-N 490.453 4.456 0 1 JIAF COc1cc2c(cc1OC)[C@@]1(C=C(C)Oc3cc(N)ccc31)N(C(=O)c1ccccc1N)CC2 963138272 JQNZNCJUMCKKBV-MHZLTWQESA-N 457.530 4.107 0 1 JIAF COc1ccc([C@@]2(c3ccco3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963176353 HOPPZGHVRABGDG-OXJNMPFZSA-N 452.816 4.246 0 1 JIAF Cc1nc(COc2ccc([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)no1 963184778 UBJLNWFLMDKHJF-MJGOQNOKSA-N 467.831 4.318 0 1 JIAF Cc1cccc(C)c1[C@@]1(c2ccccc2CN2CCC2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963547323 BDHMNDVUJWQDEN-PWUYWRBVSA-N 456.586 4.414 0 1 JIAF Cc1cc2c(cc1O)[C@@](/C=C1/Nc3ccccc3NC1=O)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963548350 FINOFIOMDZGJKX-PQKITHBKSA-N 475.932 4.145 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cn3cc(C)ccc3n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773418 CMCRYCKDDDUVJD-HHHXNRCGSA-N 494.551 4.498 0 1 JIAF CCOC(=O)C[C@]1(C(OCC)OCC)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816598 FKRPNZPQUWFHHO-MHZLTWQESA-N 466.578 4.440 0 1 JIAF O=C(O)CN1CCC2(CC1)CCN(c1ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn1)CC2 1772590845 XIUWSSYSWOESDN-UHFFFAOYSA-N 473.499 4.411 0 1 JIAF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@H](O)CC(=O)C(C)(C)C=C[C@H](C)C2=O 2356403054 YDIBJNYWGGQDRW-LEJMVRDJSA-N 496.600 4.238 0 1 JIAF COc1c(O)cc([C@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O 2356474928 IZMSMYAPBBZFQP-LOSJGSFVSA-N 470.518 4.430 0 1 JIAF CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c([C@]3(O)CCC(=O)C[C@@H]3O)cn(C)c2=O)CC[C@H]1C 2356628761 CYNJYGDSSURTLH-SJFRNJGRSA-N 489.653 4.267 0 1 JIAF CC(=O)OCC=C(C)CC[C@@H]1C(COC(C)=O)=CC[C@H]2[C@@]1(C)CCC(=O)[C@@]2(C)COC(C)=O 2356657685 QCUWSJLOVAEKSM-IWOFBJJHSA-N 462.583 4.340 0 1 JIAF CC(C)NC(=O)N[C@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1 201454669 PJISFWZBZIAYFX-BONDPLATSA-N 470.585 4.199 0 3 JIAF COc1cc(Br)c(-c2onc(C(C)(C)C)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1OC 775540 VAJYRCCXPCNHRA-HUUCEWRRSA-N 481.387 4.452 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045221 NDUDHXQLPUGUPF-HQCZVFHSSA-N 495.982 4.357 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)NCc1ccccc1 5596563 YQUQMCNBOBSLRO-DEOSSOPVSA-N 461.562 4.413 0 1 JIAF CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2ccc(NCc3cccc(C(F)(F)F)c3)cc21 40954579 VJMXZZFAFYCUBI-UHFFFAOYSA-N 481.478 4.226 0 1 JIAF NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C2=NCCCN12 45245995 RNTPFGORJAAXJQ-SFHVURJKSA-N 453.262 4.024 0 1 JIAF CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCNCC5)c4)cnn3c2N)cc1 49035549 PDQSBODXIIIHSM-UHFFFAOYSA-N 485.592 4.260 0 1 JIAF COc1ccc([C@@H]2[C@@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 66251148 NXNAGXYORWSFHM-DHIUTWEWSA-N 451.475 4.004 0 1 JIAF O=C(Nc1ccc(-c2ccccc2)cc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72176936 KUTOHIIOLPBTSW-DSITVLBTSA-N 466.541 4.390 0 1 JIAF O=C(NCc1ccc(F)cc1C(F)(F)F)c1c(O)[nH]c2cc(Cc3ccccc3)cnc2c1=O 73196613 HDXMXTOTDSAUFD-UHFFFAOYSA-N 471.410 4.307 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(C(=O)CNc2ccc(Cl)cc2)c2ccccc12 73220136 QGBBECBGQLCTBV-QFIPXVFZSA-N 482.993 4.403 0 1 JIAF CCCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cc(OC)c(OC)c(OC)c1 82143330 LATIWKAXXLMBSE-UHFFFAOYSA-N 494.548 4.040 0 1 JIAF N[C@@H]1CCc2ccc(CNS(=O)(=O)CCCF)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 88260603 CINNACCGNBWZDC-WIYYLYMNSA-N 459.414 4.372 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(-c3ccccc3)cc2C1=O 95700016 BWPDTACRMIDUAX-OHUGHZGNSA-N 488.588 4.133 0 1 JIAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1 95873305 SUZMMAYJYOJDFY-UPRLRBBYSA-N 476.642 4.275 0 1 JIAF O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCc2ccccc2)cc1 100692569 KBYYEZWFRXRCIU-UHFFFAOYSA-N 467.485 4.237 0 1 JIAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(Cl)cc1)NC[C@H]1CCCO1 100705743 ZOKLNOHMVVEPGT-MRXNPFEDSA-N 468.966 4.272 0 1 JIAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1 108639046 IZGNURQCEXRYHW-LEWJYISDSA-N 463.331 4.304 0 1 JIAF O=[S@@]1NC(c2ccc(S(=O)(=O)N(CCC3CC3)c3sc4ccccc4c3Cl)cc2)=NO1 115232443 WWLQZOHYZMJCLU-SSEXGKCCSA-N 496.035 4.410 0 1 JIAF CCCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1 202019457 KXFJZOILRJOMFN-UHFFFAOYSA-N 455.565 4.019 0 1 JIAF CN1CCC(n2cnc3ccc(-c4ccnc(NC[C@@H](O)CN5CCc6ccccc6C5)c4)cc32)CC1 219758261 TWULFRLGHKUVOJ-HHHXNRCGSA-N 496.659 4.196 0 1 JIAF Nc1ncnc(N2CCC(c3nc(-c4cccc(F)c4)cn3CCN3CCCC3)CC2)c1Cl 219779883 FVVVHVQIBBDHNP-UHFFFAOYSA-N 469.996 4.195 0 1 JIAF C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(CO)[C@@H](O)[C@H](O)[C@@]3(C)CC[C@]21C 257549101 TVXOVTFPCNWYNK-HXGSDCSGSA-N 490.725 4.055 0 1 JIAF Cc1cccc(CCN2CCN(CCCC[C@H]3CNC(=N)N3CC3CCC(C)CC3)C2=N)c1 299866535 WCWUSJIIYTWVOH-MTQWGCILSA-N 452.691 4.295 0 1 JIAF Cn1nc(-c2nc3c(S)nc(S)nc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130459 KIVCLDQXPDLEDV-UHFFFAOYSA-N 457.491 4.147 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587231738 PPNQLZFIFRADMH-IRXDYDNUSA-N 468.529 4.269 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334658 PIVPZRSAZQNESP-DHLKQENFSA-N 452.409 4.057 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342151 ZIFOGMZDAZDEGW-NNPDTBDGSA-N 471.481 4.113 0 1 JIAF CCOC(=O)c1nocc1[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343483 CIFKKPIHSNLXIU-NVQXNPDNSA-N 474.444 4.394 0 1 JIAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369374 GRXAYCSQPAGMNR-LADGPHEKSA-N 455.507 4.070 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(F)c1N1CCN(C(=O)OC(C)(C)C)CC1)O2 587382923 VODXGUNHORMVMK-OAQYLSRUSA-N 455.530 4.480 0 1 JIAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n[nH]2)cc1OC 587658787 UORYHDATLQUQDT-UHFFFAOYSA-N 488.450 4.438 0 1 JIAF COC(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587710426 CPVMJUMGCIJITP-YPMLDQLKSA-N 461.253 4.343 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(C)C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587795633 RTBKUZILBMDVMT-QKFKETGDSA-N 478.358 4.285 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Oc3ccccc3)cc2)(C(O)O)N1 587829905 YVEFNRNWLAYNAT-FATZIPQQSA-N 458.327 4.469 0 1 JIAF COc1cccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NC2CCCCC2)c1 618005120 ZMONPLAVDZAIBO-QFIPXVFZSA-N 474.355 4.104 0 1 JIAF Cn1c(SCCCN2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnc1 653795846 WHEWCDCGFVTYAK-LJQANCHMSA-N 463.529 4.452 0 1 JIAF COc1ccc(-c2cc3c(nn2)-c2ccccc2[C@@]32NCCc3ccc(C(=O)N(C)C)cc32)cc1OC 962925461 NEGGJCWCNHLBLB-PMERELPUSA-N 492.579 4.281 0 1 JIAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963173086 FEBAXIHVUBWDTB-XDZADBENSA-N 460.235 4.410 0 1 JIAF CCCC[C@@]1([C@@H](C)CC)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963703761 NMOGLEBXFJUCIS-QFXLSNSZSA-N 452.595 4.150 0 1 JIAF Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(F)c3)n3c2CCO[C@H](CF)C3)cc(CO)n1 1772583444 NKGIMZBQLDGCET-MRXNPFEDSA-N 469.410 4.361 0 1 JIAF C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccnc4)ccc23)c(OC)cc1N(C)CCN(C)C 1772627550 AHGDPOCVDLPDGR-UHFFFAOYSA-N 485.592 4.499 0 1 JIAF C[C@@H]1CN(c2ccnc3ccc(Cl)cc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857534185 FOSTYKKTKUKLAY-HIFRSBDPSA-N 478.906 4.003 0 1 JIAF N=C(N)N1CC([C@H](NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)C1 1857543916 IYCJAQZQGWQTFO-HSZRJFAPSA-N 494.488 4.415 0 1 JIAF O=C(O)C[C@@H](Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1 1857595762 PJHLFOBDSFTTTO-HXUWFJFHSA-N 453.930 4.133 0 1 JIAF COc1ccc(N(CCN2CCCCC2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 1857616380 IYXCMCPHRSIMDA-UHFFFAOYSA-N 481.593 4.424 0 1 JIAF CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)n1 1857619922 DGYUTIKMEVOPOV-UHFFFAOYSA-N 466.545 4.204 0 1 JIAF Cn1nccc1-c1nnc(N2CC[C@H](NC(=O)c3ccc(F)cc3C(F)(F)F)C2)c2ccccc12 1857634070 YNLVEISLCBFKPP-HNNXBMFYSA-N 484.457 4.197 0 1 JIAF CN1C[C@@H](NCc2cccc(Cl)c2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356300882 ZLDYHFVBARQAEM-AVRDEDQJSA-N 463.956 4.041 0 1 JIAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@H]2[C@@H]1O 2356809424 AQPXJZARXAFQDR-MTVLGTFASA-N 458.618 4.442 0 1 JIAF COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N(C)C)cc1OC 4211402 QBYNCQGIKIGBHD-PKOBYXMFSA-N 467.747 4.300 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@H](O)C[C@@H](O)[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]21C 13783674 UWNQSONNONTGTF-AKLOHHLLSA-N 486.605 4.336 0 1 JIAF C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@@H](C)N1 34849858 WYRVEQKOBORSQY-OYRHEFFESA-N 452.618 4.044 0 1 JIAF CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)c1 36093279 AEEJHYWVYVJIRH-OFVILXPXSA-N 455.574 4.246 0 1 JIAF O=c1ccn([C@H]2C[C@@H](F)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 36184761 GJNIPWYJQUGERM-RMTZWNOUSA-N 472.516 4.171 0 1 JIAF CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3cccc(F)c3)cc(N3CCOCC3)nn12 64548607 ZEJKWPIVLDNVQT-UHFFFAOYSA-N 483.540 4.283 0 1 JIAF CN1CCC[C@@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82081023 STUJYNCISMSXBA-NHCUHLMSSA-N 484.021 4.442 0 1 JIAF COc1cc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCN2CCCCC2)ccc1O 82181447 STCKGURNRUZZDE-UHFFFAOYSA-N 476.556 4.445 0 1 JIAF COc1cc([C@@H]2C[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@H]3Cc4cc(OC)c(O)cc4C[C@H]3C2)ccc1O 85595528 BJDVJNMVVPPQER-IDLNNOLMSA-N 498.572 4.277 0 1 JIAF biogenic,in-vitro CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C 95679852 BPHAQERUQOHSPG-HHJKRLRDSA-N 459.631 4.031 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C)C[C@H]1C 95692178 AKULYVRZEMKLJR-LNPFQXMTSA-N 490.551 4.045 0 1 JIAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H]1CO 95877591 VUNAXGILTXVIFK-TUSQITKMSA-N 470.541 4.194 0 1 JIAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1 96284002 UHUCZYJVWVZKAH-SANMLTNESA-N 468.601 4.307 0 1 JIAF Cc1nc2cc(F)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 103246286 KSVNVIMXWUJBES-UHFFFAOYSA-N 497.455 4.307 0 1 JIAF CCC[C@@H](Nc1cncc(-c2ccc(NC(=O)N3CCN(C)CC3)c(OC)c2)n1)c1cccnc1 136618711 YBYILLSZJMWDRH-OAQYLSRUSA-N 475.597 4.280 0 1 JIAF CN1CC[C@H](n2cnc3ccc(-c4cccc(OC[C@H](O)CN5CCc6ccccc6C5)c4)cc32)C1 219741473 NLYZVVRPHVZTST-RRPNLBNLSA-N 482.628 4.378 0 1 JIAF COc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)ccc1F 299821093 JSZBXSOIBUQJAK-XMMPIXPASA-N 456.395 4.065 0 1 JIAF N[C@@H](CC(=O)N1[C@H](COC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F 299839971 UGQRLTWQTVSQKI-GHCZAOPSSA-N 474.523 4.381 0 1 JIAF COc1ccc(-c2cc(NC(=O)N[C@@H](CCc3ccccc3)C(=O)O)c(C(=O)O)s2)cc1 299857258 FBRRJOBGJRBLDR-KRWDZBQOSA-N 454.504 4.329 0 1 JIAF O=S(=O)(NCCc1nc2ccc(OC(F)(F)F)cc2[nH]1)c1c(Cl)cccc1Cl 586943365 SVWVVLDMSPXMGF-UHFFFAOYSA-N 454.257 4.289 0 1 JIAF CN(C)CCOc1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586954148 BNLJNTCXJJNURH-UHFFFAOYSA-N 478.618 4.225 0 1 JIAF COc1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c12 587172592 JQHMEZVTWZIMFT-OAHLLOKOSA-N 461.541 4.345 0 1 JIAF Clc1ccc(I)cc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 587182301 HGVFEDRXIIAQBJ-UHFFFAOYSA-N 453.711 4.320 0 1 JIAF CC[C@H](c1nc2cccc(I)c2[nH]1)n1cc(I)c(C)n1 587185856 YCDHEXLCFDMLIE-GFCCVEGCSA-N 492.102 4.276 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](CN2C(=O)CCC2=O)(c2ccccc2F)[C@@H]1c1ccc(F)cc1 587328114 AVAOZWRVMQVBSH-RSXGOPAZSA-N 463.436 4.074 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)CC[C@@H]1C(=O)OCC)CC2=O 587474298 GEECFQOWWZFOLO-IQGLISFBSA-N 461.555 4.259 0 1 JIAF C[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606106 GNSKWMSNXYZXHZ-DHLKQENFSA-N 461.495 4.308 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(c3ccc(Cl)cc3)N=C2C(=O)O)N1 587698460 OIUSEFIRPZBHPA-YBTHPKLGSA-N 464.722 4.446 0 1 JIAF Cc1cc(C)cc(N2C=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)O)=N2)c1 587770165 PLMKEWHGSIEBQW-JLCFBVMHSA-N 458.331 4.409 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@H](C)C(=O)O 587798427 ZZSLKBNADPBTHT-ZBUHCNDUSA-N 452.320 4.462 0 1 JIAF COc1cc(CC(=O)O)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807855 OCBBRWOCJJTWBM-WSVYEEACSA-N 452.320 4.030 0 1 JIAF Cc1cc(-c2nnc(SCCCN3C[C@@H]4[C@H](CCN4c4ccc(C(F)(F)F)cc4)C3)n2C)on1 653730854 MRFCADRSWRCQFQ-VQIMIIECSA-N 492.571 4.490 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2ccc3c(c2)OCCO3)(c2c(F)cccc2Cl)N1 962910985 XZWUSNQTSIGMOJ-CYFREDJKSA-N 457.860 4.280 0 1 JIAF COc1ccc(C2=C(N)Oc3ccc(Cl)cc3[C@@]23NCCc2c3c(C(C)C)nn2C)cc1 962911041 ODHSYSXDOVHILT-RUZDIDTESA-N 450.970 4.315 0 1 JIAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@]12NCCc1cnc3c(OC)cccc3c12 963054520 HTBIPGQOCXXPSG-DEOSSOPVSA-N 452.457 4.107 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2cccc(F)c2)N1 963238989 ZMEFDJOJETZLNV-NMBIIYNGSA-N 462.521 4.498 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cnc(SC)nc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773407 CHSKICNFJKWORX-QHCPKHFHSA-N 488.569 4.054 0 1 JIAF C[C@@]1(Cn2c(=O)oc(=O)c3ccccc32)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963818222 SSXZVXBDXQRMPN-NDEPHWFRSA-N 467.525 4.076 0 1 JIAF CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c(N3CCCCC3)nn2c1C 1857559742 LAJVNQVDTGDJBS-UHFFFAOYSA-N 467.570 4.278 0 1 JIAF CC(C)=CC[C@@H]1Cc2c(OCCCNC(=O)c3ccco3)cc(=O)n(CCCO)c2CC1(C)C 1857593849 AWCZCTSQYHFREH-HXUWFJFHSA-N 470.610 4.120 0 1 JIAF O=S(=O)(NCCNCCCc1ccc(-c2c[nH]c3nccc-3c2)cc1)c1cccc2cnccc12 1857613729 ORLBCUFBKKUQCF-UHFFFAOYSA-N 485.613 4.230 0 1 JIAF COc1ccc(OC)c(COc2cc(NC(=O)c3cccc4ccccc34)ccc2S(N)(=O)=O)c1 1857760689 IIJGTRVPVYAGLD-UHFFFAOYSA-N 492.553 4.336 0 1 JIAF COc1cc(CCC(=O)[C@@H]2CC[C@H]([C@@H]3CC[C@H]4[C@@H]5CCC(=O)C[C@H]5NC[C@@H]4C3)C[C@H]2O)ccc1O 2356367484 FHDULQSBPPKQHM-QFPUFNSTSA-N 483.649 4.053 0 1 JIAF CCCCCC(=O)N1C[C@@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(C)cc1 61923168 RFEDPZPZNUDLEL-TWJOJJKGSA-N 490.604 4.399 0 3 JIAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC 769089 NXOHXLXEMVYLDO-JTHBVZDNSA-N 495.963 4.356 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 772269 LXADNZSQJWVWHX-XRODADMRSA-N 464.949 4.160 0 1 JIAF COc1ccc(-c2noc(-c3ccsc3)c2C(=O)NCCO)cc1OCc1ccccc1 2484537 SWVWZCXEJORLPD-UHFFFAOYSA-N 450.516 4.380 0 1 JIAF C[C@@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1 3819824 YTKKDDPGXMBSNV-QGZVFWFLSA-N 488.617 4.120 0 1 JIAF O=C(CCN1CCN(c2ccccc2)CC1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccnc1 5616143 YPDZCOXYCXOQOH-LJAQVGFWSA-N 465.601 4.249 0 1 JIAF O=C(O)c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1OC2 27074926 KLVRDQJVVCCJGS-QFIPXVFZSA-N 455.557 4.078 0 1 JIAF CCNC(=O)c1cc2c(-c3cc(OCCCN(C)C)c(Cl)cc3Cl)nc(N)nc2s1 37246117 RGDGKLFZAZUSJF-UHFFFAOYSA-N 468.410 4.328 0 1 JIAF COc1ccc(N(C(=O)c2ccccc2)[C@H](C(=O)N[C@@H](C)CN(C)C)c2ccccc2F)c(OC)c1 40914050 MZAHUXATQGDNPE-SIBVEZHUSA-N 493.579 4.297 0 1 JIAF CCC(=O)[C@@H](C)C(=O)[C@](C)(Cc1ccc(OC)c2c1Nc1cccc(C(=O)O)c1N2)C(=O)OC 49053100 VVAFRZCLVCDRMP-SHZVTRLKSA-N 468.506 4.100 0 1 JIAF COc1cc(CC[C@@H](C[C@@H](OC(C)=O)[C@@H]2CCc3cc(O)c(OC)cc3C2)OC(C)=O)ccc1O 85595549 OPJGHFHNESHVPW-JLRUASKGSA-N 486.561 4.106 0 1 JIAF biogenic,in-vitro COCC(COC)n1cc(Cl)nc(Nc2c(Cl)cc(OCCF)cc2Cl)c1=O 95553222 AJSIYBPKKUNKIS-UHFFFAOYSA-N 454.713 4.129 0 1 JIAF O=C(c1ccoc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccncc4)nn23)CC1 95567042 XXCWHQXPLDWYTG-UHFFFAOYSA-N 450.502 4.014 0 1 JIAF COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3C(=O)O)c2c1 95575596 OBQBIMNTUMZYOU-FRGLQRNOSA-N 470.591 4.465 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@@H]1C 95681160 JCMGSDSBFBTTBQ-BVFVYWQFSA-N 497.636 4.164 0 1 JIAF CC(=N)OC(=N)c1ccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)cc1 96173147 HMMSJYRHQMLVER-UHFFFAOYSA-N 470.577 4.378 0 1 JIAF COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Cl)cc1Cl)C1=C(O)c3ccccc3C1=N2 103529305 FUFNUCIANBVMLE-QGZVFWFLSA-N 484.339 4.429 0 1 JIAF Cc1ccc(Cl)cc1N[C@@H](C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116735724 UUIQQNYNMJPESN-INIZCTEOSA-N 469.969 4.466 0 1 JIAF O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccccc1I 167852336 FQTRZZOZKOPLLK-UHFFFAOYSA-N 485.325 4.096 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@H]2[C@@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 169296063 IJZZBUGQGOAEAR-MYDTUXCISA-N 484.572 4.465 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709250 PREQJRUOAUUEBV-DJPFJPOOSA-N 460.525 4.106 0 1 JIAF CCC(CC)CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCN2CCCCC2)C1=O 206883176 DTOOUBDUVXWTKR-VSGBNLITSA-N 492.708 4.441 0 1 JIAF CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3c(Cl)cc(Cl)cc3C[C@H]2O)C1 206917353 VNPNCWSCFYGKBH-OFNKIYASSA-N 460.336 4.407 0 1 JIAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCn4cc(C(F)(F)F)nc4C3)cc2n1 221608231 CGZZSGTWUICICQ-UHFFFAOYSA-N 469.442 4.371 0 1 JIAF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 225963717 WMUYNQKBTHBDDB-UHFFFAOYSA-N 471.479 4.468 0 1 JIAF CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccn43)C2)CC1 261074052 APYVOVVBVWBVBQ-OYRHEFFESA-N 454.578 4.264 0 1 JIAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(COc2ccc3c(c2)CCC(C)(C)C3)cc1F 261114834 IOXVTEPLPPFOMA-UHFFFAOYSA-N 468.978 4.109 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cncc(Br)c2[nH]1 586956293 DMNIIPWTOROCGH-UHFFFAOYSA-N 485.363 4.147 0 1 JIAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346415 BQXGCCSEGLEIPD-AZGAKELHSA-N 466.461 4.366 0 1 JIAF CC(=O)CC[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608745 SMPKKMGYWXAEIY-RCZVLFRGSA-N 466.511 4.022 0 1 JIAF CCO[C@@H]1C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@]12CCCN(C(=O)C(F)(F)F)C2 587712030 ZIOJOGSSLXZKIB-PPLPZMGASA-N 493.339 4.298 0 1 JIAF Cc1nc(O)c(I)cc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587738387 NYEFWHDEUNOIAR-WNWIJWBNSA-N 491.142 4.400 0 1 JIAF CCOC(=O)C[C@@]1(C2CN(C(=O)OC(C)(C)C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587761545 PVDNTYONBVVBEL-DMZKTXOQSA-N 485.394 4.138 0 1 JIAF CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCN1CCOCC1 587775437 SETVLGDXLSQDOY-UPCLLVRISA-N 493.417 4.322 0 1 JIAF CCOC(=O)CC[C@]1(c2ccccc2SC)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962637188 QWQGCFLJWDIDDX-GCJKJVERSA-N 483.508 4.493 0 1 JIAF CC(C)Oc1ccc([C@@]2(c3ncco3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962665202 LOIGTGWUHFVYPQ-SVBPBHIXSA-N 457.530 4.401 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@@]12c1cccc(F)c1CCN2[C@H]1CCSC1 962696424 FEINFQMKNFTHAW-UQBPGWFLSA-N 456.558 4.408 0 1 JIAF Cc1c(C(=O)O)oc2c1[C@]1(CC(C)(C)C2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962711111 SCODHYPVRNLBIT-SPLOXXLWSA-N 455.404 4.259 0 1 JIAF C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c2ccccc21 962894459 JIGVYKKZIKWODF-WYUPFWRESA-N 463.553 4.258 0 1 JIAF COc1ccc([C@]2(c3c[nH]c(C(=O)N(C(C)C)C(C)C)c3)NCCc3nc4ccccn4c32)cc1 962980220 CBXBCEUHROGNCO-MUUNZHRXSA-N 471.605 4.368 0 1 JIAF COc1ccc(Br)c([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1F 962982411 XNTMOIKOQHVOMP-QLJPJBMISA-N 450.638 4.217 0 1 JIAF CCOC(=O)C(C)(C)[C@]1(C(F)(F)F)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963136870 HBRNLJOQAILVQK-DEOSSOPVSA-N 494.510 4.331 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(c1ccnc(Cl)c1F)N(C(=O)c1ccccc1N)CC2 963152183 YPARDEJSYRWVKH-XMMPIXPASA-N 455.917 4.436 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@@]12c1ccccc1OC(=O)[C@H]2CN1C(=O)c2ccccc2C1=O 963240894 ZUQNALYQGMEYGK-ASEULYJZSA-N 480.564 4.418 0 1 JIAF CCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1nc(C)no1 1772619536 WDOSOPAABKRJHF-IRXDYDNUSA-N 460.460 4.179 0 1 JIAF COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccccc3C(F)(F)F)CC2)cs1 2356289891 CRSCCTVIZXJPIZ-SFHVURJKSA-N 469.573 4.256 0 1 JIAF CC1=C[C@H](CNCCN2CCOCC2)[C@@H](C(C)C)C[C@@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356302086 LOABNAOCKSARSU-UBFVSLLYSA-N 452.643 4.364 0 1 JIAF COc1ccc2c(c1)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC[C@@H]1COC(=O)N21 2356597981 AXHSHJPRXWZOGT-OAHLLOKOSA-N 451.401 4.357 0 1 JIAF CCN1CCC[C@H]1CNC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)oc2C)CC1 4101079 XIDPKWNHTMGYLI-NRFANRHFSA-N 489.458 4.225 0 3 JIAF Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3cccc(Cl)c3)C(C)C)CC2)cc1 8680224 NLGYVQFKIDNUEE-HSZRJFAPSA-N 479.042 4.113 0 3 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2cccnc2)=NO1 13660426 QZQUKYPJCXLJFO-RUZDIDTESA-N 467.497 4.129 0 3 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC(C)(C)O2 2487756 LKAQZVOVMDGUSD-GIFXNVAJSA-N 494.632 4.419 0 1 JIAF CCN(Cc1ccccc1)c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1 2500158 JWMANLOFKKSHMT-UHFFFAOYSA-N 471.561 4.204 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215425 DGVHBGXKJJVKGL-NDXORKPFSA-N 482.394 4.339 0 1 JIAF CCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cc(C(C)C)cccc1-2 13826249 UFDITWSJZMRYBW-UHFFFAOYSA-N 455.576 4.462 0 1 JIAF CC[C@@H]1CCC[C@H](C2(CC(=O)N3C[C@@H]4CC[C@H](C3)N4C)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 29038558 SVZZYOGCUPHRBU-CUDBPUKSSA-N 494.101 4.137 0 1 JIAF CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCC[C@@H]4CC)c(=O)c3c2)cc1 34858041 FJZGBTSOCLORMX-SFHVURJKSA-N 497.617 4.157 0 1 JIAF Cc1nccn1CCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 40406609 QHPZCVJHFGQCRQ-UHFFFAOYSA-N 474.026 4.491 0 1 JIAF O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(Cl)c21 64549375 UWMMCCDYCWFBFZ-UHFFFAOYSA-N 453.945 4.467 0 1 JIAF O=C(NCc1ccc(Cl)cc1)[C@@H](CCO)N1CCN(C(c2ccccc2)c2ccccc2)CC1 66104110 NYWSABPTDMTDJF-AREMUKBSSA-N 478.036 4.114 0 1 JIAF Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC1CCCC1)C(=O)Nc1nccs1 95604510 UGPQQXXZGVSIOI-IBGZPJMESA-N 463.625 4.090 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95690424 FZYPJVOXNKMGKY-ANSQWYIGSA-N 497.611 4.180 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95702603 DNRNPMLKJGJMGB-MPCDZSKCSA-N 497.611 4.147 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3)cc1 95878527 HYFMLNOLYDBDMD-LPPUWEFUSA-N 473.548 4.184 0 1 JIAF CC(C)[C@@H](C)[C@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 100829788 LLFIMDUWAVPJEJ-DICVPXPJSA-N 464.687 4.419 0 1 JIAF endogenous,in-man CN(c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1)C1CCCCC1 113088582 BLVFIUSMPSJEIM-RUZDIDTESA-N 477.584 4.328 0 1 JIAF CC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)nn1C[C@H]1CCO1 113477910 DCPIWCAHLIQQQU-AMAOXTEXSA-N 486.560 4.473 0 1 JIAF CN(Cc1cccc([C@@H](CN)C2(c3ccc(Cl)cc3)CCC2)c1)S(=O)(=O)c1cn(C)cn1 114736085 GXPJAZBKQXPNOX-JOCHJYFZSA-N 473.042 4.058 0 1 JIAF CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C/C=C/[C@]1(C)[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 138591202 BETWJVSOUGHVOY-PFMMAZKNSA-N 452.591 4.489 0 1 JIAF COc1cc(-c2ccc3ncnc(Nc4cc(NS(C)(=O)=O)ccc4F)c3c2)ccc1O 143187770 HENFWIGBMZNXMI-UHFFFAOYSA-N 454.483 4.265 0 1 JIAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2)NC(=O)[C@@H](C)c2ccccc2)cc1 145251912 DNPVFKNEACMXLY-SYUUKGODSA-N 465.638 4.331 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(=O)O 169695324 WJCPRPGVJVFDMX-XZOQPEGZSA-N 477.538 4.377 0 1 JIAF COc1ccc(Oc2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)c(F)c1 220947268 OCITYPJLIOKEOP-UHFFFAOYSA-N 467.478 4.075 0 1 JIAF C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1 221097984 WTQJLKGKDKGXBB-ZBEGNZNMSA-N 466.222 4.056 0 1 JIAF O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN([C@H]1C[C@H]3CC[C@H]1C3)C2=O)c1ccccc1 253634484 OLCMBTIIEDTKEY-XZOYJPPVSA-N 478.552 4.190 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 299887603 ZDPDPSCJSJGIMK-GXYGYCHWSA-N 487.549 4.119 0 1 JIAF CCOC(=O)c1ccc2c(c1)n(O)c(C(=O)c1ccc3ccccc3c1)c(C(F)(F)F)[n+]2=O 377845671 YREWTBWJQWKFER-UHFFFAOYSA-N 457.384 4.373 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(Br)c(F)c2[nH]1 586939277 ZYKGAKWGASBROX-AWEZNQCLSA-N 458.378 4.237 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587033261 YCVLUDXKNMLNQU-DZZSIBQASA-N 462.622 4.483 0 1 JIAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587093222 YKSCDTHIEKJSAV-SNVBAGLBSA-N 460.865 4.147 0 1 JIAF O=S(=O)(NCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)c1ccc(F)c(F)c1F 587134363 PHJZSMNJHGUFNH-UHFFFAOYSA-N 488.207 4.240 0 1 JIAF O=S(=O)(c1ccc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c2c1)N1CCOCC1 587164311 PWMDZVSYYWGMCH-RGEXLXHISA-N 469.563 4.373 0 1 JIAF COC(=O)[C@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338935 PARAYLNDAISDJH-RFLWCCGPSA-N 485.508 4.202 0 1 JIAF COc1cc2c3c(c1)O[C@](/C=C/N(C)C)(c1cc4c(cc1Br)OCCCO4)[C@@H](C2)C3=O 587416545 CSMRHGDGFJPMCV-ODPGODAWSA-N 486.362 4.337 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592711 JSVSULPMSXZULZ-OZXSUGGESA-N 464.470 4.220 0 1 JIAF CCOC(=O)c1c(-c2cccc(I)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587650294 JAKWWVGDPJMDAS-UHFFFAOYSA-N 469.300 4.020 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3n[nH]cc3Br)c(=O)c3ccccc23)cc1OCC 587668142 BGJUVSITLKOQSJ-UHFFFAOYSA-N 483.322 4.035 0 1 JIAF O=C(O)[C@@H]1CCCN(c2cc(C(F)(F)F)nc3c(I)cccc23)C1 957661849 QUWQFGFEMIPODV-SECBINFHSA-N 450.198 4.159 0 1 JIAF CC(C)Oc1ccc([C@]2(c3ncco3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962665201 LOIGTGWUHFVYPQ-RRPNLBNLSA-N 457.530 4.401 0 1 JIAF CN(CC[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)OC(C)(C)C 963195458 LPIGZKKIUJGICU-BEFAXECRSA-N 450.885 4.430 0 1 JIAF COC1([C@]2(C)c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)CCOCC1 963929661 WDMYIXZIFFWCNS-QHCPKHFHSA-N 471.989 4.240 0 1 JIAF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@H]5CC[C@@H]4C[C@H](OCCO)C5)cn3)n2)s1 1772571462 WFVZKQBDAWITHK-PIIMJCKOSA-N 485.635 4.167 0 1 JIAF CCN1C(=O)[C@H](C(=O)N2CCC(NC(=O)CCCCCc3ccccc3)CC2)Sc2ccccc21 1772573767 JVVRPCFPHPDMRU-SANMLTNESA-N 493.673 4.424 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NCCN1CCCC1)CC3 1772587484 GAVFFRKSFZDELO-QFIPXVFZSA-N 458.631 4.202 0 1 JIAF COCCC(=O)Nc1cn(Cc2ccc(Cl)cc2)c(=Nc2ccc(OC(C)C)c(F)c2)nc1O 1772619643 XLFOXZYUAFCMCR-UHFFFAOYSA-N 488.947 4.424 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)oc1Cl 1857557594 CZIVUSJISIAXJB-MEDUHNTESA-N 455.292 4.141 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3nncc3-c3cccc(C(=O)O)c3)cc2)c1C(F)(F)F 1857748382 IICPWDSWTXTODR-UHFFFAOYSA-N 471.395 4.014 0 1 JIAF c1cncc(OC2CCN(Cc3ccc4c(c3)CN(Cc3ccc5c(c3)OCO5)CCO4)CC2)c1 12047890 GNBYXWRBCJIPBW-UHFFFAOYSA-N 473.573 4.248 0 1 JIAF CCN(C[C@H]1CCCN1CC)C(=O)c1c(OC)c(Br)cc(Br)c1OC 28264953 NKAYTYNNLMHZBG-GFCCVEGCSA-N 478.225 4.175 0 1 JIAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(N)=O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 28822181 NMPJFOBHLJTPSY-XPIZARPCSA-N 468.497 4.325 0 1 JIAF CN(CCCN(C)Cc1ccc(C(=O)O)o1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 40934268 AIESKIBQLICDPM-UHFFFAOYSA-N 451.523 4.163 0 1 JIAF CCCCOC(=O)COC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081530 ARUFLLYDJAWIEZ-MRXNPFEDSA-N 464.971 4.202 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)CC1 82131968 IVGCYCCJVQFQQQ-UHFFFAOYSA-N 494.592 4.090 0 1 JIAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2cn[nH]n2)cc1F 95583565 VTBUAIQJTHGQKP-UHFFFAOYSA-N 469.882 4.453 0 1 JIAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1ccccc1)O2 95700076 ZJAVDKAJIVGZAE-ISJBWFOZSA-N 487.600 4.049 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)CC1CCCC1 95796406 DPJKDVHRAOEIMP-CEYNDMKZSA-N 469.601 4.230 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104231725 QQXCXKHCCRCCMB-IXCJQBJRSA-N 492.664 4.054 0 1 JIAF Cc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1 115177411 FZBPFTYHSMCPFA-UHFFFAOYSA-N 459.638 4.357 0 1 JIAF CC(=O)N1CCc2ccc(Nc3ccc(S(=O)(=O)NCC4CC4)c(C(F)(F)F)c3)cc21 146094671 MJZCCERKIDMRDR-UHFFFAOYSA-N 453.486 4.046 0 1 JIAF O=C1[C@H]2[C@H]3CCC[C@@H](CC3)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169366351 SBJVGEUWCALWNH-ZZTDLJEGSA-N 477.571 4.419 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn4cc(Cl)ccc4n3)c2)c2cncnc21 169707689 OQQBGMOVJUJTKJ-UHFFFAOYSA-N 473.924 4.121 0 1 JIAF Cn1c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cc2cnc(Nc3cccc4[nH]ccc34)nc21 198724149 IZWLPQQMXPJYGH-UHFFFAOYSA-N 465.922 4.040 0 1 JIAF C[C@@H]1COCCN1c1cnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1 204990924 KUYMCRLOLWIWOI-OAHLLOKOSA-N 475.553 4.193 0 1 JIAF COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]2C(=O)c3c(OC)cc(OC)cc3O[C@]12c1ccc(OC)cc1 299813759 VDWGQTJVRLIABS-VOGKQTDESA-N 474.509 4.386 0 1 JIAF CCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)COP(=O)(O)O 299839186 QRJUVXJBZLYAMH-XMMPIXPASA-N 463.511 4.106 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342674 GMFRKHSISWKEBR-AGJHTDJMSA-N 475.516 4.324 0 1 JIAF Cc1cccc([C@H](O)[C@]2(c3cccc(C)n3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587587590 NHBFNQLLNPITBX-MSLLRLGPSA-N 454.482 4.390 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3c(Br)cnn3C)c(=O)c3ccccc23)cc1OCC 587669378 JGCOWPPTOHWTHG-UHFFFAOYSA-N 497.349 4.045 0 1 JIAF COc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCC(=O)O 587794128 OIHGTQGGGGNBHA-LAJNKCICSA-N 452.320 4.248 0 1 JIAF COc1cc(OC)c([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587806183 IOERUROIFCXKER-YTEVENLXSA-N 482.346 4.257 0 1 JIAF CC[C@H]1C(=O)C[C@@H]2[C@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@]12C 685935953 PLZPNDBFLGCZTJ-COCPZQHPSA-N 476.610 4.249 0 1 JIAF biogenic,in-vitro Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NS(=O)(=O)C4CC4)cc3)c2)n1 1772581888 BFIZIFCKHMROEA-UHFFFAOYSA-N 498.630 4.307 0 1 JIAF N[C@H]1CC[C@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccccc2)CC1 1772624123 RUFOCWIZLKLQEG-CIEDQVTBSA-N 494.589 4.225 0 1 JIAF Cc1ccccc1N[C@@H]1CCN([C@@H]2C(F)=Cc3c4n(cc(C(=O)O)c3=O)-c3ccccc3O[C@@H]42)C1 1911577742 BRIMTIRSLGLTHB-FSJAGCDVSA-N 473.504 4.157 0 1 JIAF CC(=O)O[C@@H]1[C@@H](OC(C)(C)[C@@H]2C=C3[C@H](C)CCC[C@]3(C)CC2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 2356331833 RWCFHQDIIQBNEE-VYMAGASTSA-N 480.598 4.096 0 1 JIAF CC(=O)O[C@H]1[C@H]2C(C)(C)C[C@@H](OC(C)=O)C[C@]2(C)C(CCC(C)=CCO)=C(C)[C@H]1OC(C)=O 2356656981 QAZUYOWOVDRWER-GXWRLENGSA-N 464.599 4.273 0 1 JIAF Cc1ccc(C(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1 2356811740 BQHXAWQXHJLDMA-PZUNEJSGSA-N 457.622 4.069 0 1 JIAF COc1ccc(-c2cnn(C(C)(C)C(=O)NCc3ccccc3Br)c2)cc1OC 205231319 QHJXKGZIGZMNJM-UHFFFAOYSA-N 458.356 4.381 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4204897 FHGYNHFHWMNCER-NZJKTDFXSA-N 460.530 4.036 0 1 JIAF COc1ccc(OC)c(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(Cl)c4C)c32)c1 8589091 KRFNHDXCOHPKKU-UHFFFAOYSA-N 480.952 4.422 0 1 JIAF C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F 13489412 DMOHNDKXEKUKGV-SNVBAGLBSA-N 475.393 4.007 0 1 JIAF Cn1cnc(-c2ccc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)c(F)c2)c1 28979501 QFACWSXUQSDZJO-NRFANRHFSA-N 498.967 4.117 0 1 JIAF Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C 72112972 BXGGCTPCRSAPDB-NRFANRHFSA-N 460.530 4.459 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)NCCCOCCCC)co2)cc1 82071911 UIQGHWBTQRLLEV-UHFFFAOYSA-N 459.587 4.354 0 1 JIAF Nc1ncn(Cc2ccc(CCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)c2ncnc1-2 102941574 MJDUEVZCZPTIAO-UHFFFAOYSA-N 490.635 4.130 0 1 JIAF CC(C)(C)c1ccccc1N1CCN(C[C@H](O)COCCOc2ccccc2Br)CC1 103254604 XNCCODWIXGZEHB-FQEVSTJZSA-N 491.470 4.325 0 1 JIAF Cc1onc2c1C[C@]1(CC2)Cc2ccc(-c3cc(F)cc(Cl)c3)cc2[C@@]12N=C(N)N(C)C2=O 141777014 DNOOGMCBXHNTTH-DQEYMECFSA-N 464.928 4.156 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695385 JVZUSRZNNQYJGN-DNQXCXABSA-N 461.514 4.470 0 1 JIAF Cc1cc(NC(=O)N2CC=C(c3ncc(C[C@H](O)CO)cc3Cl)CC2)ccc1C(F)(F)F 169710888 WUTZJGINQNXFPB-KRWDZBQOSA-N 469.891 4.279 0 1 JIAF COc1cccc2cc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)C5(CCOCC5)C(N)=N4)s3)[nH]c12 207731239 KGTDHINJFHFVHW-NRFANRHFSA-N 494.038 4.108 0 1 JIAF c1cnc2c(c1)CCC[C@H]2N(CCCN1CCNCC1)Cc1nccc2c1[nH]c1ccccc12 208397859 MTHMOJWEZVPMBO-AREMUKBSSA-N 454.622 4.286 0 1 JIAF O=C(Cn1ccc(NC(=O)c2cscn2)cc1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 218833525 GOIXZTVOCGFDNV-UHFFFAOYSA-N 490.385 4.233 0 1 JIAF Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1 223394162 FAEQSQDLHPQOMI-UHFFFAOYSA-N 489.910 4.338 0 1 JIAF CC(C)Oc1cc2c(-c3cc(N4CCn5nc(C(F)(F)F)nc5[C@H]4C)ncn3)n[nH]c2cc1F 225565729 DQPCVFLXNDXKLX-LLVKDONJSA-N 476.438 4.138 0 1 JIAF COc1c(O)c(OC)c(OC)c([C@H]2Oc3c(OC)c(OC)c(OC)c(OC)c3C(C)=C2C)c1OC 238736299 HERQJJSBUPWBKK-INIZCTEOSA-N 492.521 4.388 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2[C@H](CC=CC(=O)OC2(C)C)C2=CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C 238747659 VIZDPIMTQWFZEF-YNPJSVRHSA-N 496.556 4.207 0 1 JIAF CC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@@H](O)[C@@H](C)CC=CCc2ccc(F)c(O)c2C(=O)O1 299806811 UZYHYMLJNHZVAQ-YZVHXGEHSA-N 457.542 4.489 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc2c(c1)OCO2 299880987 NENIXDCKKRVMTD-RSXDDSGDSA-N 467.518 4.354 0 1 JIAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)cc1 586947080 RWGCYVRUTDLZQD-ZDUSSCGKSA-N 470.776 4.103 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(I)ccc3F)[nH]c2c1 587182074 DIIJTMVBFAQMCK-UHFFFAOYSA-N 473.311 4.052 0 1 JIAF CCO[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@]12CCCN(C(=O)C(F)(F)F)C2 587503155 XGMQCGGTKMQDNP-OIBXWCBGSA-N 451.485 4.249 0 1 JIAF C[C@]1(CCC(=O)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606934 JQDCJZABFTUANM-WIOPSUGQSA-N 466.511 4.179 0 1 JIAF O=C(c1ccc(I)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658078 FEVVOVIKLJWYIC-UHFFFAOYSA-N 470.241 4.496 0 1 JIAF COC(=O)/C(Br)=C(/Br)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587671035 OBLOOPVQJLBWKC-YZXMTSRHSA-N 485.973 4.338 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587684350 WBHGRNXNZNTZFT-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(N)c(N)c12 587745845 KMIPZHRGTNWROB-BSNNYGBQSA-N 452.327 4.123 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)N1 587846746 RGAYWTXCYCJJBT-RCDICMHDSA-N 499.413 4.462 0 1 JIAF CCOC(=O)CC1CCC2(CC1)c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962629350 NDRZMQUFXZDASA-MHNCQBCISA-N 473.566 4.474 0 1 JIAF CCOC(=O)[C@]1(c2c(OC)ccc3ccccc23)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962759172 BJKXRWFATUISGR-DVECYGJZSA-N 457.448 4.301 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nc1 963019414 OTKAIBAXKHHZHM-GMAHTHKFSA-N 461.905 4.466 0 1 JIAF CSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc([C@H]4CC[C@H](O)CC4)cnc3N)cc2F)c1 1772643398 SMASKSZEBRMKNU-OMXJDXKCSA-N 496.608 4.069 0 1 JIAF COc1c(Cc2cccc(C)c2C)c(N)c(=O)n2c1SC[C@H]2C(=O)Nc1cc(C)cc(F)c1 1857602041 LGYMWFRJRNVIGB-FQEVSTJZSA-N 467.566 4.380 0 1 JIAF CCOc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1 1857646798 ZMZIPHROZUBATK-UHFFFAOYSA-N 486.554 4.386 0 1 JIAF CC(C)(F)CN1CCC(c2nc(COc3ccc(/C=C4\CC(=O)NC4=O)cc3F)cs2)CC1 1857647681 XJPPYAVTJMBUPX-RQZCQDPDSA-N 475.561 4.219 0 1 JIAF CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356565788 LEVWMALVAZUERI-UBZSJVONSA-N 454.607 4.428 0 1 JIAF CO[C@H]1CC(C)(C)Oc2ccc3c4c([nH]c3c21)C(C)(C)C=CN1C(=O)C2=CCCN2C(=O)[C@H]1C4 2356717359 PPVBHFZUHWABJT-QUCCMNQESA-N 461.562 4.091 0 1 JIAF COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(OC)cc4)o3)C[C@@H]2C(C)C)CC1 2356754559 MYVFZKLIBIYXPG-KYPHJKQUSA-N 482.669 4.406 0 1 JIAF CC(=O)O[C@@H]1CC=C(C)[C@@H]2[C@@H]3C4=C(C)C(=O)OC4=C[C@](C)(O)[C@@H]3C[C@H](OC(=O)CC(C)C)[C@@]21C 2356806533 VUPCFICYBJYMKS-QWWHMVELSA-N 472.578 4.006 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CCC[C@@H](C2=C[C](N)NC=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356836582 UDNMSDUZEIZDLJ-MHBGZZOHSA-N 461.538 4.026 0 1 JIAF Cn1nc(C[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2 3962003 GARROJJZLJSGSW-SFHVURJKSA-N 480.590 4.038 0 1 JIAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 5885965 OWZJVOYADMZDSO-XELASAAXSA-N 493.487 4.365 0 1 JIAF COc1ccc(S(=O)(=O)c2cc(C)c3ncc(C(N)=O)c(Nc4cccc(OC)c4)c3c2)cc1 6717509 WRNCWDCGPYAYLC-UHFFFAOYSA-N 477.542 4.236 0 1 JIAF O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)CC1 13136057 DBWUIZGNBARRLJ-PTAWQUQOSA-N 481.596 4.223 0 1 JIAF Nc1cccc2nc(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)c12 13440347 AVXHFFWEZQHYML-UHFFFAOYSA-N 453.495 4.285 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13473806 HYAITYUXKHHWLQ-LVEBQJTPSA-N 475.497 4.226 0 1 JIAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1CCc1ccc(F)cc1 15956044 HNWQYSCMOQQDNP-SHQCIBLASA-N 453.517 4.235 0 1 JIAF biogenic O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 26663079 WZFZBADQSKGFIL-AWEZNQCLSA-N 455.241 4.039 0 1 JIAF COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCN(c5nccs5)CC4)ccc32)cc1 28818145 WURDXGJSSCNLKT-AREMUKBSSA-N 478.662 4.320 0 1 JIAF COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1OC 28958305 LSNLZPMACWFGQW-UHFFFAOYSA-N 455.532 4.059 0 1 JIAF CC(C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1 43746491 VAIKMUSEBVTDCK-OBDYRVMHSA-N 498.627 4.228 0 1 JIAF biogenic CC(C)(C)C(=O)OC[C@@]1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1 45495708 KMPGRUZTTGQTAZ-FLRSBDJRSA-N 454.363 4.375 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H](c1ccccc1)CN2)c1ccccc1 82210297 HDWAAWYPKBHQMN-RUZDIDTESA-N 488.547 4.479 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@@H]1O 86027220 AYDKOFQQBHRXEW-ZKCYYQHFSA-N 490.725 4.054 0 1 JIAF in-man C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)c1ccccc1 95872609 QXIWLMKZHSHPSY-XJGOYTCSSA-N 486.612 4.484 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95875050 DURNFEIZIYTKLU-PBWSGDRGSA-N 494.632 4.415 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CC[C@H](O)CC1 101297944 GJZNABCEATUZGN-NAVOWQOKSA-N 488.619 4.090 0 1 JIAF CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1)C2 102827130 VABBLJRSRLVEEW-BJESRGMDSA-N 474.432 4.005 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 104550909 GZLNHHRFLHMNJK-PCQSWNFWSA-N 486.653 4.291 0 1 JIAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@@H](N[C@H](C(=O)OC)C(C)C)C(=O)NCc1ccccc1 113880828 KULGEZUFTWGFCC-FCHUYYIVSA-N 499.995 4.143 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(OC(F)(F)F)cc1 146121500 ZVHMNVNKQAQHHT-HNAYVOBHSA-N 479.499 4.423 0 1 JIAF Cc1ccc(-n2nc(C3CCN(Cc4nccs4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 203755413 ZPPMBFJRFXOLOY-UHFFFAOYSA-N 498.616 4.312 0 1 JIAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@H](O)[C@](C)(O)[C@@H]5C=C[C@]43C)[C@@H]2C1 255206726 DLVBYCPPCSRTDL-IGQMVJLJSA-N 460.655 4.395 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Br)nc2[nH]1 586934694 DKJMJJXESNIGBM-AWEZNQCLSA-N 469.430 4.110 0 1 JIAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc(S(N)(=O)=O)ccc4[nH]3)cc2)c(C)c1C 586950584 HBKDMBMYBIAZBC-UHFFFAOYSA-N 498.630 4.220 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4ccc(O)c5c4c(c3[C@@H]2[C@@H]1C(=O)O)-c1ccccc1C5=O 586988678 VPRYYTCFINYJMG-QTSQFAQNSA-N 472.497 4.112 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C(F)(F)c5ccccn5)[nH]c4c3)cc2)CC1 587090678 VGLMSAMYLCGWHO-UHFFFAOYSA-N 476.531 4.098 0 1 JIAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4cccc5c4c3-c3ccccc3C5=O)CC[C@@H]2CN1C(=O)OC 587106823 NEDMUQQRCLPYTR-YOMUGFJLSA-N 470.525 4.496 0 1 JIAF N[C@@]1(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)C[C@@H]1c1ccccc1F 587154411 MUXFDUGRZOZIAI-VGSWGCGISA-N 456.930 4.498 0 1 JIAF COc1cc2c3c(c1)O[C@@](C)(c1cc(I)c(Cl)nc1C)[C@@H](C2)C3=O 587429791 WWDIHLSVOTYNGD-SGTLLEGYSA-N 455.679 4.319 0 1 JIAF O=C1C[C@@]2(C[C@@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)Oc2c1ccc1c2CCCC1 587502114 TUBHFQYDLGJSCW-UZUQRXQVSA-N 459.420 4.278 0 1 JIAF COC(=O)C[C@@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587513852 LICWSXWOURJWGU-WXTAPIANSA-N 457.567 4.480 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCCCC2)nc2ccccn2c1=O 587589008 MNODCPNIZDDLBB-PXDATVDWSA-N 469.497 4.093 0 1 JIAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCN1CCOCC1 587591655 FXDHUQMEFLCHDJ-NAKRPHOHSA-N 491.540 4.205 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)COc3cccc(N(C)C)c3)c(=O)c3ccccc23)c(O)c1 587667420 NAKKNFVTIAXNMK-UHFFFAOYSA-N 486.572 4.401 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CCNC(=O)OC(C)(C)C)c(=O)c3ccccc23)c(O)c1 587667997 XGEMGESJJNAULC-UHFFFAOYSA-N 480.565 4.170 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc4c(c3)OCCO4)c(=O)c3ccccc23)cc1OCC 587669909 RONVRDADKONUKX-UHFFFAOYSA-N 472.497 4.321 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCOCC2)(c2ccc(Br)cc2)N1 587676765 GFZZDZOVCQQDHC-LHSJRXKWSA-N 498.234 4.461 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(OC(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587713451 CXVSQTZXNXQYQJ-WIUDPPPLSA-N 486.284 4.100 0 1 JIAF CCn1ncc(I)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587737858 HVSLPSCRPKMUMU-JDNHERCYSA-N 478.147 4.207 0 1 JIAF CCN(CC)CCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769062 MPGOWZVRNHFPMX-NPMXOYFQSA-N 460.391 4.054 0 1 JIAF Nc1nc(Cl)c2ncn(C[C@@H]3C[C@H](CO)c4c(-c5ccccc5)nnc(-c5ccccc5)c43)c2n1 653829533 QOROZDDXUISTTI-ZWKOTPCHSA-N 483.963 4.449 0 1 JIAF CCCCn1nc(C(F)(F)F)cc1[C@@H]1N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962624445 CJMXSLGPQHGAGY-XJKSGUPXSA-N 451.367 4.289 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3C3([C@H]4CCC[C@H]3CN(Cc3ccccc3)C4)N12 962634307 IEMBGMSDDHTKAI-QONNDPFASA-N 455.602 4.461 0 1 JIAF COc1c(C)cc([C@]2(CCC(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1C 962663780 JMWSQRAKEZBDGZ-SXOMAYOGSA-N 462.546 4.067 0 1 JIAF O=C(O)Cc1ccc2c(c1)[C@]1(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N13)c1ccccc1OC2 962666098 MEJKNRVJAZQZGP-IHLOFXLRSA-N 494.547 4.145 0 1 JIAF CN1CCc2c(Br)cccc2[C@]12CC(=O)[C@@H](n1cncn1)[C@H](c1cccs1)C2 963282231 XGMDUMIENYGPOR-JHVJFLLYSA-N 457.397 4.173 0 1 JIAF C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1ccncc1 1772571857 HSCURGZCDKRUEI-FENCIZKFSA-N 453.634 4.217 0 1 JIAF COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc([C@@H](OC)[C@H]3CCOC3)c(Cl)c2C1=O 1772573359 AZFROWZIMGUVBM-ZSEKCTLFSA-N 481.376 4.334 0 1 JIAF Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@@H]2CCCCN2)sc1CCO 1772584858 BXHQTNRAUATSIP-GHTZIAJQSA-N 459.015 4.248 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC(F)(F)C[C@@H]1CO 1772592450 IOMLFLAHQOXFIU-CQSZACIVSA-N 453.367 4.283 0 1 JIAF C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1cccc(C(F)(F)F)c1 1857591575 FKMFOIRTSMQWMV-LBPRGKRZSA-N 487.467 4.111 0 1 JIAF Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 1059508 LETDXSFPDQQEST-WGKKAQPQSA-N 483.351 4.349 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC 4153573 RKGNKRNFYHIXOI-ISIZJJESSA-N 454.567 4.099 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4204450 DAZCAQHSVYPCIU-LNBJVWSJSA-N 474.557 4.426 0 1 JIAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)NC4CCCCC4)C[C@H]2C(=O)N3)cc1 25207847 JYLYGUWKIKDIBM-QHCPKHFHSA-N 478.618 4.196 0 1 JIAF biogenic C/C(=C\c1csc(C)n1)[C@H]1C[C@H]2OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O1 26821150 HWWHLGWODZSWIE-IRCMMIEUSA-N 493.666 4.087 0 1 JIAF CC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27210796 JZYSWCKMVIRKIH-HLGYXVFNSA-N 468.562 4.092 0 1 JIAF CCO/C(O)=C1\C(COCCN(C)C)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1C(F)(F)F 29412769 YUCALJHIDGBATH-ABDBUPHLSA-N 470.488 4.075 0 1 JIAF O=C(O)[C@H]1C[C@]2(c3ccc(F)cc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 36126630 BAFNRJAFKSSKNK-CGCKEFBRSA-N 494.485 4.476 0 1 JIAF O=C(C[C@H]1CCNC[C@@H]1Cc1cc(-c2ccccc2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 50567206 HLOKIEHXZOVXFR-YADHBBJMSA-N 499.615 4.007 0 1 JIAF biogenic O=CN(O)[C@H](CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(O)cc1 63539715 MVIVBJWGKGBVNA-OAQYLSRUSA-N 465.449 4.441 0 1 JIAF O=C(c1ccccc1)N1CCC(N2CCc3cc(OCc4ccccc4)ccc3[C@H](O)C2)CC1 64549991 NTNDZKMDIGCVDQ-MUUNZHRXSA-N 456.586 4.462 0 1 JIAF CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)ccc1OC 82212096 MYTMGFYYROICLG-GOTSBHOMSA-N 498.620 4.226 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95690156 FHVMFMOLSIFJFC-ANSQWYIGSA-N 497.611 4.294 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95691696 CVHVMLMNHJNHLJ-IZVMNLJQSA-N 493.648 4.084 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95818493 YBHXNHTWLGTBOZ-UNVFRBQDSA-N 477.580 4.240 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@@H]32)cc1 95877530 SVEHPJNZXCVJRH-LPPUWEFUSA-N 466.578 4.364 0 1 JIAF COc1cccc(-c2cc(-c3ccc([C@H]4NC(=O)c5ccccc5N4)cc3)nc(N)n2)c1OC 96909910 VXZCLCLFFMRTRG-XMMPIXPASA-N 453.502 4.264 0 1 JIAF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)NC1=S 103235530 RWJPBQCGGYHRNF-BIRYMOPTSA-N 497.370 4.463 0 1 JIAF Cc1ccc(Cc2ccc(Oc3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)cc2)cc1 103301443 YUMZDTJNBVLMCR-VWLOTQADSA-N 471.490 4.110 0 1 JIAF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1 141170250 WFWFLLFXKXYRNX-ZSLIBPKHSA-N 456.590 4.012 0 1 JIAF Cc1nc(NC(=O)N2CC[C@@H](C)[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1 145075302 WONIRTKRKLYVOD-YGRLFVJLSA-N 455.506 4.081 0 1 JIAF O=C1CC[C@@H](C(=O)Nc2cc(-c3cccc(COCCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707259 VWKZAZJEZIJNQC-LJQANCHMSA-N 486.494 4.473 0 1 JIAF O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2cccc(Cl)c2)cn1 207833574 LTEPHUDXIPSBPI-QFIPXVFZSA-N 487.844 4.079 0 1 JIAF COc1cccc(CN2CCN(CCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1 222011366 JPCDBTHAWPVJLV-UHFFFAOYSA-N 462.590 4.267 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 586950349 FRVHONVGOUOVKF-UHFFFAOYSA-N 476.967 4.056 0 1 JIAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586958712 LGESRLQVCXTNLX-HNNXBMFYSA-N 453.364 4.069 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2c(Cl)ncnc2[nH]1 586995182 CIQVAGNSGNBCTN-CYBMUJFWSA-N 466.767 4.447 0 1 JIAF C[C@@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200233 VOGKSKUGIATEFW-INIZCTEOSA-N 465.517 4.481 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(F)cccc1N1CCN(C(=O)OC(C)(C)C)CC1)O2 587381075 GETNUYNDHKPDGO-OAQYLSRUSA-N 455.530 4.480 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538840 CBTUBHKFEUDEAR-VGSWGCGISA-N 452.260 4.272 0 1 JIAF C[C@]1(c2cc3c(cc2Br)NC(=O)CO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540049 HDPOBRZVHDTJIU-NFBKMPQASA-N 482.286 4.363 0 1 JIAF CC(C)(C)OC(=O)[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587585122 BGLXLNJKUVZSAI-ZSFCQPBGSA-N 497.544 4.444 0 1 JIAF O=C(c1ccn(COc2ccc(Cl)cc2Br)n1)n1ncc2ccc(Cl)cc2c1=O 587650787 DTYZOZMZMWLYRV-UHFFFAOYSA-N 494.132 4.387 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)CCC(=O)O)(c2ccccc2Cl)N1 587697917 PPULLJDUZPKXDW-GTJPDFRWSA-N 483.765 4.000 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(F)cc21 587736878 XFERUBRGRYMEBD-LADRHHBVSA-N 467.285 4.453 0 1 JIAF O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(F)c1 653792944 FZHSGLYVMSFCKY-UHFFFAOYSA-N 454.567 4.314 0 1 JIAF NCCc1ccc([C@@]2(c3cccs3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)s1 962676863 XWMQPNHARGUVNC-DQEYMECFSA-N 463.628 4.250 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1OCC(=O)Nc1ccc(C)cc1 962904937 XUSKZMYWQNVKSX-NVQXNPDNSA-N 478.520 4.239 0 1 JIAF COCCCN1C=C[C@]2(c3ccc(F)cc3C[C@H]3CCCN32)[C@@H](Cc2ccc(F)cc2)C1=O 963101127 JJVXNHJVWMLWPE-NIYJGHKDSA-N 452.545 4.432 0 1 JIAF CC(C)(C)[C@]1(CC2OCCO2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963452559 YCLVEERTIICEJO-IDISGSTGSA-N 462.546 4.324 0 1 JIAF O=C(NC1CC(N2CCOCC2)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772578263 SLCQBMKDJFRHSM-UHFFFAOYSA-N 472.467 4.034 0 1 JIAF CO[C@H]1CC[C@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1 1772648186 UAWYNAAMALKRLO-OALUTQOASA-N 493.583 4.160 0 1 JIAF COc1cc(/C=C/C(=O)NCc2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)cc(OC)c1 1857604472 KOGBSCCZERLTGD-CSKARUKUSA-N 477.561 4.336 0 1 JIAF Cc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1 1857656473 PGZNDIKTPJGCKM-VQTJNVASSA-N 460.964 4.314 0 1 JIAF CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(C)(C)C(=O)O)c3)c(F)c2)ccn1 1857763319 YQBBCOLPGMRFIN-UHFFFAOYSA-N 466.469 4.379 0 1 JIAF COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@@H]2[C@H]3C)c1 2356628657 ADTJGVLRJYZWNG-ORGAETFCSA-N 499.677 4.294 0 1 JIAF CC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 771120 KGSDMOIHFPDDAK-URXFXBBRSA-N 468.569 4.428 0 1 JIAF COc1ccc(CN2CC(=O)N3C[C@H](c4ccc(OC)cc4)c4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2129280 GTMNGDNOGWFOGG-AYWVHJORSA-N 495.579 4.417 0 1 JIAF biogenic O=S(=O)(c1cccc(F)c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 15168338 ORDGCAQXWWPXNC-UHFFFAOYSA-N 454.552 4.008 0 1 JIAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccccc3F)CC(=O)N12 15955004 UZURJEIYGBSRGW-YWEHKCAJSA-N 483.543 4.243 0 1 JIAF biogenic O=C(Cc1ccncc1)N1CCN([C@H]2c3ccc(Cl)cc3SCc3cccnc32)CC1 26508477 WQCCHVJLXWFMBZ-DEOSSOPVSA-N 450.995 4.212 0 1 JIAF CCN1CCN(CCN2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 26667666 SFPIUNVSVANBEJ-ILBGXUMGSA-N 471.020 4.431 0 1 JIAF CCc1cc(NC(=O)N[C@@H]2CCCN(CCCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 28331792 PMCOYPWUSGAIJE-HSZRJFAPSA-N 479.604 4.187 0 1 JIAF CCCCCOC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966586 AVEIOZXOKRQGDY-BEMJKTRXSA-N 488.577 4.431 0 1 JIAF CNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1F 29058896 SIXYXKIDAXDLMA-UHFFFAOYSA-N 487.116 4.088 0 1 JIAF C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(I)c(C(F)(F)F)c1 34210252 PSXYVKOMPWYESH-INIZCTEOSA-N 483.199 4.218 0 1 JIAF Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(F)cc(CC(=O)O)c1 72113632 WYGORWBKEKKXDY-NRFANRHFSA-N 464.493 4.290 0 1 JIAF COC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 82069679 RVRJVHZOHGGAHO-JTQLQIEISA-N 450.335 4.404 0 1 JIAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)/C=C/c1ccccc1OCC 82199073 QIYZLRDKHUNWND-QREDHFMISA-N 474.642 4.208 0 1 JIAF CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 82212290 XMRVCYMXMKJWTP-XRVDZLCPSA-N 468.642 4.084 0 1 JIAF Cc1cccc(CCN2C(=O)c3ccccc3[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)n1 95554365 FNGXQPVWYXMHOW-JOCHJYFZSA-N 469.463 4.345 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 95699662 JJOVWKSYGTVCJK-AXHZCLLHSA-N 478.593 4.033 0 1 JIAF COC(=O)c1c(CNC(=O)c2ccc(OC)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170226 QYSUWHDPYQRRHK-UHFFFAOYSA-N 476.916 4.369 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3C[C@@H]4C=C[C@@H]3C4)cc2)cc1 101076254 QRYNIQQRBVXXSN-BLIXFSHQSA-N 461.591 4.003 0 1 JIAF CSc1ncc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)n1Nc1ccccc1 103212376 QEQSAAREZVKVCO-IBGZPJMESA-N 468.970 4.400 0 1 JIAF CC(C)(O)C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 103285394 MHWRPPDPBNSAHO-UHFFFAOYSA-N 457.534 4.364 0 1 JIAF CN(C)C(=O)c1ccccc1-c1csc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12 146517116 YWUCMWXUPAHCCX-UHFFFAOYSA-N 493.677 4.389 0 1 JIAF CC(C)Nc1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(C)c5)c4)ccnc32)ccc1C(N)=O 169703516 ZSKXKDCMIBZEFP-UHFFFAOYSA-N 483.580 4.049 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN4C[C@@H](C)O[C@H](C)C4)c3)oc2c1 204389148 IVGAHYCVLKVANO-GUDVDZBRSA-N 476.577 4.233 0 1 JIAF C[C@H]1CCCN1c1cccc(Nc2cc(-c3cccc(CNC4CCNCC4)c3)nn3ccnc23)n1 207331476 HZQSZSYYPVFONP-FQEVSTJZSA-N 482.636 4.365 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2cccc(C(F)(F)F)c2)nc1 221664248 BKVBSKXUIQWZHL-IQUTYRLHSA-N 473.455 4.437 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299873793 AIKPPYWIEYENOQ-LUBSMZHTSA-N 460.933 4.389 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 299880940 NDGWMUKIASPHLG-SYYKKAFVSA-N 484.622 4.032 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4CSCN4C(=O)OC(C)(C)C)[nH]c3c2)cc1 587041594 ZSUQNQNOAZMKEC-IBGZPJMESA-N 490.607 4.355 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(S(=O)(=O)CC)cc3[nH]2)c1 587048946 DHWVAVHWWGEXAL-ZHACJKMWSA-N 474.970 4.400 0 1 JIAF Cn1nc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130457 KGPZWXGHJYEQNL-UHFFFAOYSA-N 471.445 4.027 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(F)cc(Br)c2[nH]1 587185130 XOMGBRJJTDQKSO-GFCCVEGCSA-N 460.088 4.312 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344230 LSUWRZSHGVRBCY-KSCKTEMCSA-N 475.516 4.324 0 1 JIAF COC(=O)[C@@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517584 QCMGIILHOCFNQM-IZLXSDGUSA-N 499.604 4.439 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@@H]2Oc4ccccc4C(=O)[C@H]2C(=O)c2ccco2)OCO3)n1 587586889 LLHNPKLKRCTDLC-DHLKQENFSA-N 474.425 4.094 0 1 JIAF Cc1nn(-c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)cc1I 587623013 WPAMIIVUGFFXDW-UHFFFAOYSA-N 456.085 4.214 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(OC(F)F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587719392 QNWGVKZAUOADGU-MQJDWESPSA-N 486.284 4.365 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)N1C(=O)OC(C)(C)C 587773668 KKFUYPJCXZAYLU-TWXFTFFESA-N 497.405 4.279 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N1 587842969 XCLDKVXEIFYRCV-ZDUSSCGKSA-N 487.822 4.456 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cnn(Cc2ccccc2)c(=O)c1Cl 587867726 CQXRQGVMZOGEDR-UHFFFAOYSA-N 461.831 4.220 0 1 JIAF Cn1c(SCCCN2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccncc1 653795833 QSGQMVZHKGEIIG-LJQANCHMSA-N 463.529 4.452 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1cc(Br)ccn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622147 ACMQNOUGZPDUOG-RBUKOAKNSA-N 475.339 4.383 0 1 JIAF CC(C)NC(=O)Cn1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c2ccccc21 962701777 RSIITSFLQHAGOF-SIKLNZKXSA-N 477.458 4.012 0 1 JIAF Cc1c([C@@]2(C(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)sc2ccccc12 962707224 KMVSYHZSUSPMNW-YWZLYKJASA-N 453.413 4.295 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@H]3c3cnc([C@H](C)O)s3)nc(Cl)nc21 963929012 QYSWLZQPTSZMNH-SGTLLEGYSA-N 470.986 4.428 0 1 JIAF O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1 1857650656 RZAGOFCCJINLJO-WIOYSNFSSA-N 479.621 4.120 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNCCN4CCOCC4)C=C3C)o2)cc1 2356300640 KQSXDQKTGSPAMQ-JBRSBNLGSA-N 468.642 4.064 0 1 JIAF C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356346509 SOMSTXFUASXCDL-YIMIMFEFSA-N 490.725 4.484 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4039973 LXUUZCUKMUVIPD-VWNXMTODSA-N 472.992 4.239 0 1 JIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1OC 4206294 KVZOUGYTRZRFAH-CVAIRZPRSA-N 481.774 4.090 0 1 JIAF COC(=O)[C@@H]1[C@@H](O[C@@H](c2ccccc2)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C 27203598 YNLQRXLPKBOEEW-WIYBCGNWSA-N 491.369 4.422 0 1 JIAF CCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2ccc(CN)cc2)C(=O)N(C)C2CCCC2)cc1 27849554 NRKFMCDLVLCHOU-VWLOTQADSA-N 485.694 4.124 0 1 JIAF Cc1cc(N2CCN[C@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 28570525 FAXPUHNSHUFZDY-MRXNPFEDSA-N 474.483 4.257 0 1 JIAF Cc1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)ccc1OCCc1ccc(-c2ccccc2)cc1 49087934 UMJJDEOZEVVCOC-VWLOTQADSA-N 484.489 4.049 0 1 JIAF O=C(Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O)NC1CCC1 58591106 XDCSZHMFVYGTQE-UHFFFAOYSA-N 497.039 4.345 0 1 JIAF CCN1CCN(CCN2CCC3(N(C)C)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 64361708 QAUIZIAWRXRZHE-WNUBJLNHSA-N 460.710 4.360 0 1 JIAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cnc4ccccc4n3)c(C)c12 72179252 SNPRKKTUSKAVDI-UHFFFAOYSA-N 477.528 4.156 0 1 JIAF Cc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OS(=O)(=O)O)c2)cc1 95594517 ZTSXRMYCRNAHEJ-QFIPXVFZSA-N 477.494 4.028 0 1 JIAF C[C@@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95899543 SOHVPPIHHSDNMV-DJILIAROSA-N 493.604 4.013 0 1 JIAF Cn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1sc(-c2ccccc2)cc1N 95926027 JSXYHVWUBZOUPP-UHFFFAOYSA-N 464.576 4.233 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@@H]1[C@@H](C(C)=O)[C@H](C(C)=O)[C@@H]1c1c(OC)ccc2ccc(=O)oc12 100775436 WZTQDHIHDRTWFQ-LIOHBJMPSA-N 488.492 4.208 0 1 JIAF endogenous,in-man CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3nc(C(C)C)n(C)n3)cc2F)CC1 103226298 AOVOLLWAVPUHLY-VWLOTQADSA-N 492.643 4.476 0 1 JIAF CC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)cc1 147015770 XSEFAPQYUPBDKK-UHFFFAOYSA-N 490.633 4.074 0 1 JIAF CCCOc1nc(Cl)nc(Nc2[nH]nc3c2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)n1 169694375 IEIRZSBAYODXCR-HOCLYGCPSA-N 482.976 4.097 0 1 JIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OC(F)(F)F)c2)c1 169707320 SVNQNAHLLKNHST-KRWDZBQOSA-N 472.467 4.465 0 1 JIAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(O[C@@H]3CCCN(C)C3)n2)on1 203008203 JDQBLWRETRFUOW-MRXNPFEDSA-N 452.563 4.017 0 1 JIAF COc1ccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3)s2)cc1OC 299833854 ACAXGXKHRNFREJ-RMKNXTFCSA-N 457.508 4.004 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@@H]4[C@H]4CCCN(C)C4)cc2OCC3)n(C(C)C)n1 473199128 XUSKNOLOZFGDSE-GBXCKJPGSA-N 475.641 4.401 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2c1 586914513 SCUSGZBQYXOGLX-UHFFFAOYSA-N 465.531 4.362 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc4cn[nH]c4cc3[nH]2)cc1 586948096 FWDDHRQHNXHCAI-UHFFFAOYSA-N 493.545 4.323 0 1 JIAF COC(=O)c1cc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2cn1 587087636 FEAHKCOMUDQWTQ-IVBXAVHNSA-N 488.375 4.146 0 1 JIAF Fc1ncc(Br)cc1-c1nc2c(I)cnc(Cl)c2[nH]1 587177968 JOWSHTUVCYIBRQ-UHFFFAOYSA-N 453.440 4.180 0 1 JIAF COC(=O)c1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1OC 587222587 ZELAYIKMZPIMDP-LJQANCHMSA-N 497.548 4.448 0 1 JIAF C[C@]1(c2ccc(NC(=O)/C=C\C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337422 PFGSQVRIFWVJGI-NCAJGJPKSA-N 461.445 4.385 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)(c1cccc(CC(=O)O)c1N)[C@@H](C2)C3=O 587421011 YVYGWQMNQQMFQG-UQBPGWFLSA-N 494.341 4.358 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1coc4c(CSc5nncn5C)cc(Cl)cc4c1=O)[C@@H](C2)C3=O 587454163 WMAVUZWDOGIJAX-WNSKOXEYSA-N 495.944 4.365 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(O)cc2)Oc2cc(OC)cc(O)c21 587482972 PVJCZUZUYOSZCX-RPLLCQBOSA-N 476.481 4.328 0 1 JIAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 587512410 DFGDMIYCWBVZAB-ATLLOTDBSA-N 479.573 4.295 0 1 JIAF COc1cc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC 587589809 AMQWVIUYLXIHRA-ATIYNZHBSA-N 480.469 4.140 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610899 HLTYDTCAWGDGCL-KFSOKAEPSA-N 452.532 4.625 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N3CCN(CC(F)(F)F)CC3)s2)N1 587709030 HJWCVOSLFACTBI-GTNSWQLSSA-N 493.368 4.353 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)C[C@@H](c3ccccc3)[C@@H]2n2cncn2)N1 587762344 XPZPILOCYQYWMG-DVZBENKUSA-N 469.358 4.297 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCC(=O)N3CCCC3)cc2)N1 587769629 YSEDWAIRXOZGBH-IQMFZBJNSA-N 461.375 4.387 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(S(=O)(=O)N3CCCCC3)c2)N1 587839410 GXFZLFSLOFDSIT-SPLOXXLWSA-N 467.404 4.386 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnsc4)cc32)c1C 653679747 BSCQSSHVQCLYMQ-NDENLUEZSA-N 463.607 4.319 0 1 JIAF O=C(Nc1ccc(N2CCC(C(=O)O)CC2)cc1)c1cc(Br)c(Br)[nH]1 653837618 GJTWSDXGXNENPH-UHFFFAOYSA-N 471.149 4.093 0 1 JIAF C[C@H]1CN(C)C[C@@]12c1ncccc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962472460 HEFFJKGFODYWCH-HIYHBLTISA-N 483.568 4.119 0 1 JIAF COc1cc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OC(=O)c1ccco1 962646052 SNBVGFLYFASCCA-WNCULLNHSA-N 472.497 4.244 0 1 JIAF CCOC(=O)CCC[C@]1(c2ccccc2OC)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707669 XYBWTWPHXPUWPS-AUSIDOKSSA-N 483.458 4.429 0 1 JIAF Nc1ccc2c(c1Cl)[C@@]1(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)c1ccccc1C2=O 962982984 XWQRDNHTSNSWCQ-HJPURHCSSA-N 475.278 4.289 0 1 JIAF CCC(=O)Oc1[nH]c(C)c([C@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1C 963172857 DPGJERSXXDOOSD-XCLFUZPHSA-N 458.864 4.482 0 1 JIAF NC(=S)c1cccc(-c2cn(CC3C(F)(F)COCC3(F)F)c3cc(CO)ccc23)c1 1857618716 BTQLEKDHIJNZKZ-UHFFFAOYSA-N 452.473 4.352 0 1 JIAF C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@]2(CCc3cc(C4CC4)ccc32)C1=O 1857630982 BUEKTRYESPFTGH-KWMCUTETSA-N 457.574 4.085 0 1 JIAF CC(=O)OC[C@H]1O[C@H](OC(C)(C)[C@@H]2CC=C(C)CCC=C(C)CCC=C(C)CC2)[C@@H](O)[C@H](O)[C@H]1O 2356391769 CJUXBFMESPSGKO-SFQGECLBSA-N 494.669 4.352 0 1 JIAF O=C(O)c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CC2 2022171 QSQLLPCHAUUEJG-QHCPKHFHSA-N 453.585 4.285 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCCN2CCCC2)cc1 4039993 LXUUZCUKMUVIPD-LADGPHEKSA-N 472.992 4.239 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN2CCOCC2)cc1 4205493 MKDSAQXXZSQDLV-ISKFKSNPSA-N 455.986 4.004 0 1 JIAF CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3C)C2)cc1 8588983 MOJKBPCWIGIHIP-SFHVURJKSA-N 480.030 4.469 0 1 JIAF Cc1c2cnn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 20417219 QUQFBXCIZOOBOO-XCGNWRKASA-N 455.002 4.457 0 1 JIAF O=C(Cn1cc(S(=O)(=O)Cc2ccc(F)cc2)c2ccccc21)NCc1ccc(F)cc1 22719127 DLNVQPWSOFIKGL-UHFFFAOYSA-N 454.498 4.210 0 1 JIAF CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2OC)C1=O 26771569 NODIPXZRMXTNTH-YIXXDRMTSA-N 475.589 4.450 0 1 JIAF biogenic CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN([C@@H](C)c2ccc(Cl)cc2)CCO1 27712122 OZAYWKZPGNMCFA-WMLDXEAASA-N 452.382 4.166 0 1 JIAF O=C(O)C[C@H](CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2 28385644 RPMQJDIFUVQKPJ-QFIPXVFZSA-N 493.604 4.378 0 1 JIAF COc1ccccc1-c1ccc(CC(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 28397587 QBIOYSMPHPCHRI-UHFFFAOYSA-N 458.558 4.414 0 1 JIAF C[C@]1(C[C@@](O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21 28824207 GCRLBLALCUKJDG-DNQXCXABSA-N 472.511 4.162 0 1 JIAF CCC(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28977947 UUSHJHKKWMREIS-OAHLLOKOSA-N 473.422 4.376 0 1 JIAF NC(=O)c1ccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(CN4CCCCC4)cc2)C(=O)NC3=O)cc1 29048741 JKJJCTIEZHWXNZ-ONUIUJJFSA-N 495.583 4.238 0 1 JIAF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)C(F)(F)C(F)F)cc1Cl 31500219 IYGOTVJEJALBKT-UHFFFAOYSA-N 474.766 4.212 0 1 JIAF CC1(C)CC(NC(=O)CCCNC(=O)c2ccc(-c3n[nH]c4ccccc34)cc2)CC(C)(C)N1O 40424045 AJVVSRRTUAYVTA-UHFFFAOYSA-N 477.609 4.267 0 1 JIAF CCCN(Cc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40915964 NUDQSMCLRFXLKF-NRFANRHFSA-N 465.342 4.119 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)CC2)c2ccccc21 45299173 ZLYAPBVISZMDLM-UHFFFAOYSA-N 489.597 4.263 0 1 JIAF CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3ccccc23)c1 49033971 VODCHRGJIRFVGV-UHFFFAOYSA-N 481.522 4.283 0 1 JIAF COc1ccc(OC)c(-c2cn(-c3ccc(O)c(C(=O)OCCCc4ccccc4)c3)nn2)c1 53243205 FQRGYFPFVUVLLF-UHFFFAOYSA-N 459.502 4.447 0 1 JIAF CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1CC[PH](O)(O)CC(=O)CC(=O)O 78916928 WETOMWUZFUXOET-UHFFFAOYSA-N 465.502 4.459 0 1 JIAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2cccc3ccccc23)CC1 95583263 KPBGFJTZJGQFGF-UHFFFAOYSA-N 459.634 4.207 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(C(=O)Nc2ccc(F)cc2F)C1 95796458 ANGGGRIYABJACC-HSZRJFAPSA-N 496.558 4.010 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCN1CCN(C)CC1 104267911 GZJLALJCYLFRNM-XZOQPEGZSA-N 467.029 4.247 0 1 JIAF CC1(N(C[C@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CCCC1 148604199 KHNNUPZXKPLNLK-HSZRJFAPSA-N 450.551 4.418 0 1 JIAF COC(=O)C1=C(C)[C@H](O)[C@@H](C)[C@@](C)(c2cc(OC)c(C)c(OC)c2COc2ccccc2)O1 169338673 ZWIMXBHOTBFAPZ-DRKZVIBPSA-N 456.535 4.281 0 1 JIAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255207631 DSXQIXUWAMDIKX-FZCVUQAVSA-N 466.596 4.069 0 1 JIAF Cc1cc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2cc1Br 586946233 OWUMKRNDFFCMGU-CQSZACIVSA-N 464.385 4.067 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587231608 PNURMWAAKVAWDJ-CABCVRRESA-N 452.393 4.397 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(F)c1N1CCN(C(=O)OC(C)(C)C)CC1)O2 587382920 VODXGUNHORMVMK-NRFANRHFSA-N 455.530 4.480 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1C(=O)c1c(N3CCNCC3)cccc12 587513201 IQQDSMGFAVAKEL-SSEXGKCCSA-N 464.565 4.428 0 1 JIAF CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582277 KWJICDVBBCCRDV-LYWOYCCESA-N 453.491 4.286 0 1 JIAF CCOC(=O)c1c(N)sc2c1CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619610 UAQUTPZOJSPCAO-KOSHJBKYSA-N 451.500 4.406 0 1 JIAF CC(C)N(C(C)C)S(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)nc1 587660324 AVZMQYIREDMEMO-UHFFFAOYSA-N 480.565 4.394 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](/C(Br)=C(/Br)C(=O)O)N1 587670252 JMQKYMDHRQPXCM-XULDRHGSSA-N 471.946 4.250 0 1 JIAF COCCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(Br)cc21 587680592 HZMDGVRFFJIYSR-BIBXISHDSA-N 498.190 4.122 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587693004 BUDYAVQRGDAWNZ-YBTHPKLGSA-N 454.723 4.152 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N3C[C@@H](C)CS3(=O)=O)c2)N1 587843815 KKTMACOZRHXOHN-YPENRWOSSA-N 467.404 4.172 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1c(NCc3ccccc3)nc3ccccn3c1=O)N(C)[C@H](C)C2 962623327 KFRGRZQUQLUJHV-WXTAPIANSA-N 470.573 4.290 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(NCCc3ccc(O)cc31)c1cc(F)ccc1O2 963341958 PAIYCTGOVWDXNB-AREMUKBSSA-N 454.542 4.473 0 1 JIAF COc1ccc(C(=O)[C@H](Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2ccc(OC)cc2)cc1 1772653480 RDSBTYKEGLGSBY-HSZRJFAPSA-N 471.513 4.379 0 1 JIAF COc1ncc(-c2cc(OC)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F 1857566498 CQXNKRDLKVOXKL-UHFFFAOYSA-N 472.473 4.096 0 1 JIAF Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(I)cc3)ccc12 1857613276 ALPSQXQMDVPETK-UHFFFAOYSA-N 464.255 4.221 0 1 JIAF C[C@H](C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356346508 SOMSTXFUASXCDL-WGAPVORNSA-N 490.725 4.484 0 1 JIAF CC(C)NC(=O)N[C@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1 95666127 PJISFWZBZIAYFX-NRWDCXGPSA-N 470.585 4.199 0 3 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)c1 769862 YKMKJOIOZKWVQC-ZCYQVOJMSA-N 479.602 4.282 0 1 JIAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 1823869 AJCSMKLQIMMORL-MOPGFXCFSA-N 453.292 4.210 0 1 JIAF Cc1cc(COc2ccc(C(=O)Nc3ccccc3[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1 3948925 IKRKDUGQVRSGJX-XMMPIXPASA-N 466.497 4.255 0 1 JIAF CCN(Cc1ccc2c(c1)OCO2)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1 26983395 UTEKSPGIYDUAMB-UHFFFAOYSA-N 456.564 4.235 0 1 JIAF CC(C)(Oc1ccccc1S(C)(=O)=O)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27756894 KPGQJOKTAACSPX-UAMNSOICSA-N 489.590 4.184 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@H](c2cccc(Cl)c2Cl)O1 28974618 MSPPZPYVSZJBNK-JYCIKRDWSA-N 458.242 4.061 0 1 JIAF O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCOCC1 29132793 RZNALFDDJKMHAG-SANMLTNESA-N 461.558 4.475 0 1 JIAF O=C(NC1CCCC1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1 34858419 JXABEXPAVSZGSM-UHFFFAOYSA-N 471.532 4.071 0 1 JIAF COc1cc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccc(O)cc3)C2)c(C)cc1OCC(=O)O 35002964 ZEIOLTDNOQWGML-JOCHJYFZSA-N 460.486 4.164 0 1 JIAF CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(C(=O)O)cc6)ccc45)nc23)CC1 40401690 XFHXEJDPACITOO-UHFFFAOYSA-N 452.518 4.223 0 1 JIAF CC(=O)Nc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO 43023217 NLANQYVAMLVASG-UHFFFAOYSA-N 479.480 4.335 0 1 JIAF O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 43770487 JVETWFRRRLUMFM-XCVCLJGOSA-N 467.285 4.466 0 1 JIAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)nc1 72116755 OOWQQEPOSBRZSW-JOCHJYFZSA-N 475.618 4.152 0 1 JIAF COC(=O)c1ccccc1C[C@@]1(C(=O)OC)C=C[C@@H](C)[C@@H](c2ccccc2)N1C(=O)C(F)(F)F 72134106 DUISITMLSSIDRX-AAORUROXSA-N 475.463 4.266 0 1 JIAF CCOc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2C2CCCC2)cc1 82191374 UXAVPCJMQRDCTA-QHCPKHFHSA-N 461.566 4.384 0 1 JIAF Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12 88345753 BXHVIPLDESKLAG-UHFFFAOYSA-N 474.524 4.442 0 1 JIAF CCCSc1c(C(=O)NC2[C@H]3CC4C[C@@H]2CC(OC)(C4)C3)cnn1-c1ccc(C(=O)O)cc1 95572217 BVIYZCQLSQGNHS-YLQNILIOSA-N 469.607 4.396 0 1 JIAF COc1ccccc1-c1ccc([C@@H]2[C@H]3CN(C(=O)NC4CCCC4)CCCCN3[C@H]2CO)cc1 95875607 UFGSLIIBFIKYGC-CMTIAEDTSA-N 463.622 4.239 0 1 JIAF CCc1ccc(F)c(-c2cccc(C(=O)Cc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1F 96177661 AUUMHLHPUVAVGU-LQNXUBFPSA-N 451.517 4.365 0 1 JIAF O=C1N(c2ccccc2)c2nc(CCN3CCCCC3)[nH]c(=O)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103201459 OGOYACSIZXJWNY-WIOPSUGQSA-N 490.652 4.061 0 1 JIAF Cc1ccc(-n2nc(C3CCN(Cc4cscn4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 142518121 HDCFSHDAUIRFHY-UHFFFAOYSA-N 498.616 4.312 0 1 JIAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cnc(-c5cccnc5)s4)c3)cc2C1 167973719 UUZLPOBLVNIJLN-UHFFFAOYSA-N 483.597 4.375 0 1 JIAF O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccs3)s2)nn1 169698417 AGODNCPJEKFPHK-UHFFFAOYSA-N 492.630 4.317 0 1 JIAF COc1cc2c(Nc3ccc(Br)cc3Cl)ncnc2cc1OC[C@H]1CNCCO1 299824405 LUVDFNAHNYPMJU-CYBMUJFWSA-N 479.762 4.165 0 1 JIAF COc1ccc(-c2nc3ccc(CO)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947751 DPKODWDCZCLCCV-UHFFFAOYSA-N 488.363 4.294 0 1 JIAF COc1ccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c(I)c1 587180625 VCRMWCWZEQGBIP-UHFFFAOYSA-N 482.221 4.137 0 1 JIAF COc1cc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1 587202510 DTPAGSJOKDTUBH-HXUWFJFHSA-N 460.490 4.068 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C(=O)O)cc2[nH]1 587219283 NTCMVXLYCUNNQP-GOSISDBHSA-N 453.495 4.351 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(N3CCN(CC(F)(F)F)CC3)s1)CC2=O 587460781 JPBUISMMKGLWET-QGZVFWFLSA-N 455.502 4.192 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587699550 SSJKFGAXUPOORW-PRWKNARSSA-N 454.723 4.417 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CC/C2=C/N(C)C)N1 587764950 AUOHEXOHUPMAGQ-OUPUAYIOSA-N 468.411 4.404 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(COC23CCN(C(=O)OC(C)(C)C)CC3)N1 587765160 IKKQRBZLHAHHRB-ZSEKCTLFSA-N 455.368 4.118 0 1 JIAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O[C@H](C)C(=O)O 587794565 OXLADSLXRYLLBG-QQKBFRNYSA-N 468.319 4.081 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)N1 587842656 VRVWDVNPYMZQKD-CQLKUDPESA-N 482.202 4.340 0 1 JIAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1O[C@H]1[C@H]2[C@H]1C(=O)O 653829418 YQVJDUNPTRCCKN-KJPBFAMZSA-N 479.617 4.166 0 1 JIAF C[C@@H]1CN(C)C[C@]12c1ncccc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962473124 HEFFJKGFODYWCH-VLOVYFPZSA-N 483.568 4.119 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1c(C(F)(F)F)nn(C)c1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962618789 FLYCGSWREVIFLH-WMZOPIPTSA-N 481.471 4.286 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccccc2)(c2ccc3n2CC[C@@H]3C(=O)O)N1 962697870 MKYUGZIYLSDJTI-QJQUAVMFSA-N 488.437 4.109 0 1 JIAF COC(=O)c1ccc(=O)n(C[C@@]2(c3ccc(Cl)cc3)c3ccc(F)cc3C[C@@H]3CCCN32)c1 963101178 JNZBRPZXIQTQNX-BKMJKUGQSA-N 466.940 4.392 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1nc(-c3ccccc3F)n(C)n1)N(C(=O)c1ccccc1N)CC2 963146172 PZMJXKAQZPJJCX-HSZRJFAPSA-N 487.535 4.009 0 1 JIAF COc1cc2c(cc1OC)[C@@](C)(c1cc(F)nc(N3CCCC3)c1)N(C(=O)c1ccccc1N)CC2 963149433 UXAXTPVGAVONEX-MUUNZHRXSA-N 490.579 4.382 0 1 JIAF Cc1ccc(CC[C@@]2(c3cccc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963226114 XPEJHHJNVDYKHG-VMODYCNZSA-N 474.992 4.006 0 1 JIAF c1ccc(CCCN2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1772609592 VHWDNJSFXWJRQI-UHFFFAOYSA-N 466.633 4.104 0 1 JIAF Cc1cc(N2CCOCC2)nc(N(CCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1 1857560467 QVYNYWWRSRFDOF-UHFFFAOYSA-N 490.011 4.337 0 1 JIAF O=S(=O)(NC[C@@]1(O)C[C@@H](c2ccccc2)Oc2ccccc21)c1ccc(Br)s1 1857610002 VGZXNMBPQCGJLJ-PXNSSMCTSA-N 480.405 4.201 0 1 JIAF COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2ccc(C)cc2)cc1 1857641118 CZKAHQOUFYBOLQ-UHFFFAOYSA-N 465.527 4.240 0 1 JIAF O=S(=O)(N=c1nc[nH]s1)c1ccc(Oc2ccc(OC(F)(F)F)c(Cl)c2)cc1 1857654243 ZUKDAGGYCSVPDO-UHFFFAOYSA-N 451.835 4.105 0 1 JIAF Cc1ccc2c(C[C@H](N)C(=O)N3C[C@@H]4CN(Cc5c[nH]c6ccc(Cl)cc56)C[C@H]4C3)c[nH]c2c1 1857753007 GUJZJTAZWHLOOG-SKPFHBQLSA-N 476.024 4.071 0 1 JIAF O=C(CCc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 1911573766 KMYDIUHNPJAHHN-CTZUUEIXSA-N 492.575 4.322 0 1 JIAF CCCC[C@@H](Cc1cc[nH]c1)[C@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O 2356368023 KLIKRUSKRHJYRP-OFVILXPXSA-N 458.599 4.321 0 1 JIAF CC1=CC[C@@H]2[C@]3(C)[C@H](O)CC(=O)OC(C)(C)[C@@H]3CC[C@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2 2356395690 TXWMHOWQHXLYRF-JNJRNQRGSA-N 456.579 4.406 0 1 JIAF C[C@H]([C@H](O)[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356653503 LHDJQZOTZGFAIP-AUGWKXIHSA-N 492.741 4.442 0 1 JIAF CCCCn1nnnc1[C@@H](c1ccnc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 95566509 YLBRPTOGRWRMCS-RUZDIDTESA-N 482.592 4.091 0 3 JIAF COc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)N[C@@H]5C[C@@]4(C)Oc4ccccc45)cc3)CC2)c1 4035732 JHMBUVIRJOTAJN-VAVYLYDRSA-N 498.583 4.427 0 1 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4040963 JIUKOFFZJVOBSB-VPUSJEBWSA-N 458.606 4.456 0 1 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4041095 BYXUGPMFIJFDEB-GGAORHGYSA-N 460.981 4.095 0 1 JIAF CC[C@@]1(C2CCN(Cc3ccccc3Cl)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 12028446 MRVZDMKDSISAJS-IBVKSMDESA-N 483.996 4.093 0 1 JIAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCO[C@H](C(C)C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C 14299861 OWXOZFXHPWIWNG-OZOGSLMMSA-N 459.671 4.110 0 1 JIAF COc1cccc(CCN2CC[C@H]3CN(C(=O)Nc4ccc(F)cc4)CC[C@H]3CC2=O)c1OC 15672766 ORKCGNDMAFLSJF-PMACEKPBSA-N 469.557 4.178 0 1 JIAF biogenic COc1ccc(CCNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1 15959716 YXUMEURRJQTZLX-AOYPEHQESA-N 451.526 4.005 0 1 JIAF biogenic COc1cccc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)c1 28464997 OUCZIEVBEJQBJK-QHCPKHFHSA-N 482.558 4.002 0 1 JIAF Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNC(=O)N(C)C)c2n1 43066173 RTIWXSHBHXGFRN-UHFFFAOYSA-N 464.957 4.342 0 1 JIAF CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NCCc2c[nH]c3ncccc23)n1 43193845 VQXIMOSNRRZCHV-UHFFFAOYSA-N 474.613 4.302 0 1 JIAF CC(=O)Nc1ccc(CN2CC[C@H](NC(=O)c3cc(-c4ccc(N(C)C)cc4)cs3)C2)cc1 45188328 ZYJKCXPYMDNOPW-QHCPKHFHSA-N 462.619 4.444 0 1 JIAF CCCCCc1ccc(-c2ccc(CC[C@](N)(CO)COP(=O)(O)O)c(Cl)c2)cc1 49111898 VYKOHCADRJRQNT-QFIPXVFZSA-N 455.919 4.471 0 1 JIAF O=C(OCCCCn1c(-c2cccnc2)nc2c(NCc3cccs3)ncnc21)C(F)(F)F 82190273 OIJLFENOEWCACF-UHFFFAOYSA-N 476.484 4.448 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95708851 RWSLHDGTQNPOLJ-DGUDUIIESA-N 495.570 4.379 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873547 NXSUKCIPBKNRFE-PFBJBMPXSA-N 480.605 4.106 0 1 JIAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 95900037 SJZOBQPULFHEFI-YXOQKGKWSA-N 497.567 4.303 0 1 JIAF COCCCn1c(=O)nc(-c2ccc(N3CCN(C(C)C)CC3)nc2)c2oc3ccc(Cl)cc3c21 96906337 GAIWFKSIVCMEFX-UHFFFAOYSA-N 496.011 4.425 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1ccc(OC[C@@H](O)CNC(C)(C)C)cc1 100050335 NJYORZPIWUJWLN-KRQWCQNHSA-N 474.598 4.016 0 1 JIAF CCS(=O)(=O)C12CC3C[C@@H](C1)C(NC(=O)C(C)(C)Oc1ccc(F)cc1Cl)[C@@H](C3)C2 101102577 BPIBIOIIJZPFME-JFDPBRROSA-N 457.995 4.135 0 1 JIAF COc1ccc([C@@H]2NC(=O)NC(c3ccc(S(C)(=O)=O)cc3)=C2c2ccccc2)c(OC)c1 103262508 WXVPJUKLYDYINL-DEOSSOPVSA-N 464.543 4.030 0 1 JIAF CC(C)[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)nc1 146096842 OEFJSEGTIUEMNQ-YCRPNKLZSA-N 478.515 4.184 0 1 JIAF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(C)=O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 169290434 MQMDKPZWEWBJGP-BOVFGFMMSA-N 464.643 4.108 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCn1ncc2ccccc21 206793884 NLTGXEOVUGPIAG-NRFANRHFSA-N 498.948 4.351 0 1 JIAF O[C@H](COc1cccc(-c2ccc3ncn([C@@H]4CCNC4)c3c2)c1)CN1CCc2ccccc2C1 218395541 PFJXPWUIIXLIKQ-FTJBHMTQSA-N 468.601 4.036 0 1 JIAF Cc1cc(-c2cn(CCNC3CCCC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)ccc1F 218722203 DCGJPYQDBNQMHR-UHFFFAOYSA-N 488.615 4.158 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CCc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 299874998 CHFRYYYMGIFKHF-XRODADMRSA-N 482.621 4.241 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 299876431 FRGRERVXOSBJAO-LHIAULDTSA-N 473.591 4.445 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299878773 JSKGMCFPAUIMBY-SZVPCWMHSA-N 462.949 4.493 0 1 JIAF COC(=O)c1cccc2nc(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c12 586915192 HYLAYZQHUBJOCV-JYRVWZFOSA-N 450.491 4.164 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 587043427 QOSAFRHBXQAWAU-QGZVFWFLSA-N 485.509 4.143 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(C(=O)O)cc(Br)cc2[nH]1 587181036 LSEHWTUPCCPQCU-SSDOTTSWSA-N 489.111 4.463 0 1 JIAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 587204363 XCYJJWHEDHQSGF-LBPRGKRZSA-N 454.227 4.046 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347448 DLXKHAHCBUONNE-RPLLCQBOSA-N 478.472 4.317 0 1 JIAF COc1cc(NC(=O)COc2ccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc(OC)c1 587426914 APIUQWVPGRUVEA-LXFBAYGMSA-N 489.524 4.393 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc(OC)c(OC)c1)(c1cccc(OC)c1OC)[C@@H](C2)C3=O 587443208 PKAXKVDHDKFRDI-UZTOHYMASA-N 462.498 4.421 0 1 JIAF COc1cc(OC)c([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587591546 HCMWLKPAGLSUJJ-JYFHCDHNSA-N 480.469 4.140 0 1 JIAF Cn1ccnc1SC[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609096 UTGKNEOZDKKKFC-PXDATVDWSA-N 460.511 4.481 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(N4CCOCC4)cc3)c(=O)c3ccccc23)c(O)c1 587667936 VVXLIIHAVZWVJW-UHFFFAOYSA-N 498.583 4.140 0 1 JIAF CCOc1ccc(-c2nn(C(=O)C[C@@H]3Oc4ccccc4NC3=O)c(=O)c3ccccc23)cc1OCC 587668675 FDZUVCYCCIHPFP-DEOSSOPVSA-N 499.523 4.291 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cn(C)c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587757536 ONSPXOIKKABVCD-NPMABZOXSA-N 473.342 4.255 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(C)(C)O[C@H]2[C@@]2(O)C(=O)Nc3ccccc32)N1 587791223 JLBPGFXNULRFOB-PJQSNSNBSA-N 489.385 4.115 0 1 JIAF CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587792201 LSIPSMLGKODGPC-ZDUSSCGKSA-N 456.352 4.001 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587836471 VPJMBSKZEJCWDI-QKVFXAPYSA-N 450.304 4.048 0 1 JIAF O=C(O)Cc1c(CC(=O)O)c(O)n(-c2cccc(-c3ccc(OCc4ccccc4)cc3)c2)c1O 587938293 UMKCHOZFXNXAOU-UHFFFAOYSA-N 473.481 4.389 0 1 JIAF CC(=O)c1ccc2c(c1)[C@](C)(c1nn(C)c3ccccc13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628517 HIIJLGVWDKJSBH-HFZDXXHNSA-N 463.534 4.286 0 1 JIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 962701641 KKAHMOUASVPWBD-OFNKIYASSA-N 467.459 4.045 0 1 JIAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]34CCC4(C)C)c(O)c2C(=O)O1 962938972 XXEHYZFWEPIICH-OIFDDHNNSA-N 483.948 4.314 0 1 JIAF COc1ccc(Cc2cc(C)nn([C@@H](C)C(=O)Nc3ccc(Br)cc3)c2=O)cc1 1857542517 XLCKQZNNCLYLFE-HNNXBMFYSA-N 456.340 4.113 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(Cl)ccc1-2 1857566977 MECFFGDOQWOPHD-ZJNRKIDTSA-N 456.909 4.271 0 1 JIAF O=C(NOCCCO)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F 1857643162 BFADKJNVCXFXCM-UHFFFAOYSA-N 488.228 4.103 0 1 JIAF CCOC(=O)C1=CC(=CCn2ccnc2CC(C)C)c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1 2356353619 RNHFSPQIQULIRJ-JOCHJYFZSA-N 482.577 4.088 0 1 JIAF CC1=C[C@H](CNC(=O)C(C)(C)C)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356423634 IOAUIYWESWGONT-YTFSRNRJSA-N 454.659 4.137 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2C[C@]3(OC2(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@@H](OC(=O)C=Cc2ccccc2)[C@]13C 2356733302 NHCPGNIHWLCSCD-DZTUGPHZSA-N 484.589 4.479 0 1 JIAF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)c1OC 4080347 CYVOAFYDFBSLBE-NZQKXSOJSA-N 454.910 4.401 0 1 JIAF Cc1cc2c(cc1C)N(CCCOc1ccc(/C=C3/SC(=O)NC3=O)cc1)[C@@H](C)C(=O)N2 28345574 IAWOKNRDUYCRIK-REIAIGDLSA-N 451.548 4.243 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2ccc(Cl)cc2Cl)O1 28974630 YXTSRTCCQUPCST-MLNJSSBLSA-N 458.242 4.061 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NC2CCCCC2)co1 29209192 JIIFXFMPPVBISA-FMRHZRETSA-N 452.551 4.258 0 1 JIAF C[C@H]1C[C@]2(CCN1[C@@H]1CCCC[C@]1(O)c1cccc(F)c1)C(=O)NC[C@H]2c1ccc(F)cc1 38147510 FEJOUUANXZMYSD-WGVYKEFKSA-N 454.561 4.479 0 1 JIAF O=C(CCc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 40422230 GOYBAYBWIMTDHO-UHFFFAOYSA-N 495.350 4.478 0 1 JIAF O=C(Cc1ccccc1Cl)Nc1cc(Br)ccc1OCCNCCCCCO 58541445 LPVDUIZFJKTWED-UHFFFAOYSA-N 469.807 4.415 0 1 JIAF CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1 68245890 GJAIOWLYTXRGGD-UHFFFAOYSA-N 468.554 4.308 0 1 JIAF in-vivo COc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1 73222260 DQMRQCMKXUDKJF-SFHVURJKSA-N 451.548 4.224 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccc(-c3ccccc3)cc2)CC1 82159273 GZFNHVSDJCOKRR-UHFFFAOYSA-N 483.616 4.351 0 1 JIAF O=C(OCCCCn1c(CCc2ccccc2)nc2c(NCC3CC3)ncnc21)C(F)(F)F 82187008 QOXRLOWUGVLTJX-UHFFFAOYSA-N 461.488 4.319 0 1 JIAF COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 95556359 LSMMVMRAIOYJHV-UHFFFAOYSA-N 492.580 4.094 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95690162 FHVMFMOLSIFJFC-LZJCXSABSA-N 497.611 4.294 0 1 JIAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Nc5ccc(F)cc5)C[C@H]34)cc2)cc1 95866786 STJDFPNQFZKWTQ-MZKUHISZSA-N 459.521 4.004 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(=O)c2cccc(F)c2)CC1 95867658 TZHJGUQDTJYVOJ-VWLOTQADSA-N 491.607 4.259 0 1 JIAF CC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(Cc2ccccc2)cs1 113898131 ZKDWAOAVSQQEJN-FQEVSTJZSA-N 473.620 4.395 0 1 JIAF NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)/C=C/c1ccc(-c2cc3ccccc3o2)cc1 143778800 AHOUWQUZYZKABN-VAWYXSNFSA-N 472.519 4.299 0 1 JIAF COc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@H]3C2=O)cc1 169302654 GZCHQBUGYHLBKE-ZGFBMJKBSA-N 452.510 4.079 0 1 JIAF CC1=Nc2ccnn2[C@@H](c2cccc(Cl)c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720837 NJZRLDZULTUHCN-PKTZIBPZSA-N 451.933 4.336 0 1 JIAF COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc1OC 211255864 IMYZYCPBPQRRCC-UHFFFAOYSA-N 478.448 4.457 0 1 JIAF O[C@@H](COc1cccc(-c2ccc3ncn(C4COC4)c3c2)c1)CN1CCc2ccccc2C1 219740317 WRDVWZZVGHSXQB-RUZDIDTESA-N 455.558 4.073 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(Cl)c2)cs1 221667788 PFONREBTTNAHEI-GLKRBJQHSA-N 463.922 4.272 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 299873857 AKRPZDYXVPPRIW-IDLHCKIFSA-N 487.549 4.204 0 1 JIAF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C2)OC(=O)[C@@H]1CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 504379422 FUBSUTQBTFQBSL-UDXOXOBBSA-N 480.693 4.408 0 1 JIAF biogenic CC(=O)C(C(C)=O)c1ccccc1-c1nc2c(I)cnc(Cl)c2[nH]1 586882446 UCYZJBJZZNEPNA-UHFFFAOYSA-N 453.667 4.145 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C5(c6ccccc6O)CC5)[nH]c4c3)cc2)CC1 586897270 XXXACSAHLURJNO-UHFFFAOYSA-N 495.627 4.391 0 1 JIAF COC(=O)c1cccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c12 586968151 KRWLKOWTNYWRDC-GASCZTMLSA-N 463.563 4.199 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(C[C@H]3Sc4ccc(Cl)cc4NC3=O)nc2c1 587043866 WHLNIIZYBCTPGX-CQSZACIVSA-N 466.744 4.421 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4cccc5c4c(c3[C@@H]2[C@H]1C(=O)O)-c1ccccc1C5=O 587105027 LRDZGMDZQLTUBW-NOQKTNJKSA-N 456.498 4.406 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@]3(C)C=C(c4ccccc4F)NO3)[nH]c2c1 587158951 ZFFQSUGUEFDLMX-XMMPIXPASA-N 480.521 4.303 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2c1 587172765 LPZCXGKFGYMMMY-UHFFFAOYSA-N 472.517 4.236 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Br)cc(F)c2[nH]1 587184156 OTVUYLCLIYBEFP-GFCCVEGCSA-N 460.088 4.312 0 1 JIAF O=C(O)[C@H]1C[C@@]2(CN1C(=O)OCc1ccccc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587333355 CTUMXSPAGHPAMI-ZYVVXELTSA-N 491.471 4.125 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(N)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339889 GLWOTUJKSHYPMF-IGKIAQTJSA-N 471.488 4.074 0 1 JIAF COc1cc(Br)c2c(c1)NC(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587682393 LRHRUKLETORTCN-NTCNTBNZSA-N 470.136 4.089 0 1 JIAF COC(=O)[C@]1(CC(=O)c2c(F)cccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587718700 JGGCBYRPGNDXKP-CFMSYZGJSA-N 456.258 4.042 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(-c3cccc(F)c3)nn3cc[nH]c(=O)c23)N1 587732950 OZNSXROKKMIXJO-BIBXISHDSA-N 471.305 4.354 0 1 JIAF COc1cc([C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cnc1Cl 962621113 BOXUXTHOUMQQRU-PKOBYXMFSA-N 460.914 4.282 0 1 JIAF CCn1c(=S)sc2c(SC[C@@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)nc(C)nc21 963468943 JFCPIBIJBFYNIJ-LHSJRXKWSA-N 476.649 4.171 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N=c3ccn(CCF)[nH]3)cc21 1857591472 OZNOMDONKDWQAX-UHFFFAOYSA-N 483.547 4.181 0 1 JIAF CC(=O)OC[C@H]1c2c(C)c(Br)c(C)n2[B-](F)(F)[N+]2=C(C)C(Br)=C(C)[C@@H]12 1857764129 XAVHZKZWOPXYBQ-DOMZBBRYSA-N 479.956 4.275 0 1 JIAF CC(C)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356448265 WQDDVZXELDXWCR-JJVFRFKHSA-N 462.671 4.497 0 1 JIAF CC1=C[C@H](CN2CCN(C)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356454647 SBJZLXFKQWHPKA-JBRSBNLGSA-N 451.659 4.447 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@H](O)[C@@]2(C)C2=C1[C@H](O)OC2=O 2356783851 MFPOTKKSTPNPKG-LITDCXIBSA-N 460.611 4.130 0 1 JIAF Cc1ccc(CN2CC(=O)N3[C@H]4c5ccccc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1 36389040 HNIBNGXBJISIBN-CHRXXPTBSA-N 452.554 4.472 0 3 JIAF O=C(N[C@@H](c1ccc(Cl)cc1)c1cnccn1)C1CCN(CCOc2ccc(F)cc2)CC1 61895483 JEEFPVKRNOKVQU-DEOSSOPVSA-N 468.960 4.266 0 3 JIAF CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 61921150 NFBKIFSAVSELMM-GBXCKJPGSA-N 493.654 4.167 0 3 JIAF CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)Nc4ccc(F)c(Cl)c4)c3n2)CC1 100492394 MCPMBQXPGCYJCD-UHFFFAOYSA-N 489.935 4.182 0 3 JIAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4205092 IMXCQHVRYMCSQG-LADGPHEKSA-N 455.986 4.433 0 1 JIAF COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 4334451 LUKSBONMGZXWTA-RUZDIDTESA-N 494.632 4.259 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccccc1 13833943 UOJCQSIIQDWZRB-QZTJIDSGSA-N 466.431 4.352 0 1 JIAF CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C[C@H]1COc2cccc(OC)c2C1 26015484 PXTNZNWAFOHMBS-NRFANRHFSA-N 456.627 4.448 0 1 JIAF Cc1nc(N)sc1S(=O)(=O)n1cc([C@@H]2CCN(Cc3ccccc3)C2)c2ccccc21 28526555 VKTXPTDFLCKRFX-GOSISDBHSA-N 452.605 4.215 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3cccc([C@H]4C[C@@H]4C(=O)O)c3)c2)c2ncccc2c1=O 36412751 MESVEPTYRCXMJY-PKTZIBPZSA-N 465.509 4.133 0 1 JIAF C[C@H](Nc1c(-c2c(F)cc(N(C)CCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F 36435980 CSEBJVDJMALVCK-NSHDSACASA-N 491.896 4.474 0 1 JIAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccn4)C(=O)N23)cc1 40848014 CWEMNFNRDBAEEG-RSXGOPAZSA-N 466.541 4.483 0 1 JIAF NCC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3)cc2)c1 40915582 FFFBBNAJWOIWSO-UHFFFAOYSA-N 493.489 4.385 0 1 JIAF COc1ccc(-n2c(Cc3cccc(F)c3C)c(C(=O)N3CCNCC3)c3ccccc32)cn1 64513615 AVBSBBVDUIIRCW-UHFFFAOYSA-N 458.537 4.118 0 1 JIAF Nc1ccccc1CNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074136 BNPKKHOUGAJGDU-QHCPKHFHSA-N 486.597 4.024 0 1 JIAF COc1cc2nc(N(C)CCN(C)C(=O)c3ccoc3)nc(NCc3ccccc3)c2cc1OC 82118123 VEJMXELSJUAMAY-UHFFFAOYSA-N 475.549 4.061 0 1 JIAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 82210016 KFCVVHNIHKUVIV-JWQCQUIFSA-N 488.669 4.127 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95699379 WSZNVWRQIODTEG-RNHFSVANSA-N 476.683 4.145 0 1 JIAF CCCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1C 100250697 MGQGRGWYVLHKHS-BJKOFHAPSA-N 458.514 4.344 0 1 JIAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C(F)(F)C(F)(F)F)c1 114344993 MNGNUDIQTBWWNA-SNVBAGLBSA-N 453.371 4.038 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)CCN[C@H]2C1(c2ccc(Cl)cc2)CCC1 114983078 KQSHMMYBYPSYPV-HSZRJFAPSA-N 463.043 4.357 0 1 JIAF Cc1cc(C(N)=O)ccc1-c1nc(C(F)(F)F)nc2c(-n3cnc(-c4cnn(C)c4)c3)cccc12 146489935 BBCJTBYDMHQXQB-UHFFFAOYSA-N 477.450 4.309 0 1 JIAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)[C@H]3CC[C@@H]2C3)c2ccccc12 148007192 DLPZJAOFBWPSRB-UVNWJPITSA-N 481.955 4.332 0 1 JIAF COCCOc1ncccc1[C@@H]1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696991 SKUWSQVEBFRIHW-JOCHJYFZSA-N 474.521 4.062 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C5/OC(=O)c6ccccc65)[nH]c4c3)cc2)CC1 586906796 RFYSGQNTMSEVQH-YZSQISJMSA-N 493.567 4.231 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc6[nH]c(O)nc6cc5[nH]4)[nH]c23)cc1 586953227 KJRJPGLHMIJKOC-UHFFFAOYSA-N 474.502 4.103 0 1 JIAF O=S(=O)(Nc1ccsc1-c1nc2cncc(Br)c2[nH]1)c1ccc(F)cc1 587170156 KLYHGKOWQCTIPU-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5Cc6cc(F)ccc6O5)[nH]c4c3)cc2)CC1 587174985 UZPFBPQZBMIEGR-MHZLTWQESA-N 499.590 4.420 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc1O)O2 587400029 NQIFULWYDUAJFN-QFIPXVFZSA-N 453.539 4.046 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1C 587549832 SBUYOGDSDOSFGD-AUSIDOKSSA-N 457.429 4.263 0 1 JIAF COc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588789 LPRYMBPWHQJJKD-GJZUVCINSA-N 457.438 4.333 0 1 JIAF C[C@]1(c2ccc(S(=O)(=O)NCc3ccco3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606974 KLQXHNQYIIJDLY-JYFHCDHNSA-N 491.521 4.341 0 1 JIAF O=C1c2cc(O)ccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(O)ccc21 587612381 UPAFTQDGIMQADU-YIXXDRMTSA-N 452.418 4.253 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)Oc3ccc(Br)cc32)N1 587684318 PHKMBFQQMSQAJK-ZRNGKTOUSA-N 483.131 4.489 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](C(=O)O)Oc3ccc(Br)cc32)N1 587688075 WFNIDGXVELNZFE-OJNOEAMPSA-N 485.147 4.364 0 1 JIAF COc1ccc([C@]2(c3ccc(N)cc3)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1OC 962635950 LAWVQDONEROCPR-UUOWRZLLSA-N 488.462 4.075 0 1 JIAF COc1cccc([C@]2(c3cc(F)c(F)c(F)c3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)n1 962647010 UAZQJBBGKHMXBN-SVBPBHIXSA-N 493.485 4.446 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1coc3cccc(OC)c3c1=O)N(C(=O)c1ccccc1N)CC2 963147485 QPIJWNLFPXAYQH-VWLOTQADSA-N 486.524 4.189 0 1 JIAF O=C1c2ccccc2[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(CO)ccc21 963193525 KFTBBPRWCSXZMZ-CYFREDJKSA-N 487.861 4.286 0 1 JIAF CSc1ccccc1[C@]1([C@H]2CC[C@@H](C(=O)O)CC2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963528967 VJLJJAQRXVGFNE-PMYBGIAFSA-N 455.576 4.156 0 1 JIAF COc1cc2c(cc1OC)[C@H](COc1ncccn1)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 1911586296 NLQZNWZROVZWKZ-IBGZPJMESA-N 473.451 4.331 0 1 JIAF C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@@]1(C)[C@@H](C3)[C@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]1O 2356334560 JNXFWWUYFSVCSO-ODLPLMRNSA-N 462.970 4.233 0 1 JIAF Oc1cc(O)cc(C[C@@]2(c3ccc(O)cc3O)Cc3cc(O)cc(O)c3[C@H]2c2ccc(O)cc2O)c1 2356557152 BSECNNXXYSWZSP-IZLXSDGUSA-N 488.492 4.200 0 1 JIAF COC(=O)[C@H](O)[C@@H]1C(C)(C)C[C@H]2C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356692465 XAZOKOWJEAPZOT-CCFSZYTRSA-N 470.562 4.012 0 1 JIAF CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NCc2ccc(-c3ccccc3)cc2)cc1 2356844480 NVOISFKQFKSRQL-FPCALVHFSA-N 472.541 4.429 0 1 JIAF Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3[C@H](C)CCC[C@H]3C)cc2)CC1 1380713 OMXQUJNOBTYZLM-WOJBJXKFSA-N 495.649 4.169 0 3 JIAF CCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 1638771 LDZKAGVVCFBEMQ-KRWDZBQOSA-N 473.547 4.112 0 1 JIAF CCCCOc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2nnc(C)s2)c1 2172087 HWYZMJIXAKCHEE-RTBURBONSA-N 453.520 4.083 0 1 JIAF CCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1 3962061 NDVJSFPFTHADQY-UHFFFAOYSA-N 479.602 4.080 0 1 JIAF O=C(c1csnn1)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 4238105 ZWZIECGTAZYOMP-UHFFFAOYSA-N 464.435 4.314 0 1 JIAF Cn1cc(C2=C(c3cn(CCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21 13451600 JVSJCRIQHOQHFU-UHFFFAOYSA-N 471.586 4.107 0 1 JIAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(NC(=O)NCC(=O)O)c2)cc1 13474607 PABDFJGYMMQDCU-UHFFFAOYSA-N 475.505 4.026 0 1 JIAF Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1 13493018 KNLXBMUXNMBWBW-UHFFFAOYSA-N 488.567 4.197 0 1 JIAF CCCCc1nn(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832631 KYTVRGJDSRRIEG-UHFFFAOYSA-N 451.534 4.272 0 1 JIAF O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccc(F)c1 13975808 PSWDFAPCKFYFPG-OAQYLSRUSA-N 453.558 4.399 0 1 JIAF CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(OC)n1 29127641 GRBLLKQGHHQICT-UHFFFAOYSA-N 459.428 4.359 0 1 JIAF O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)(O)O)[C@H]2CCCN2[C@@H]1c1ccc2ccccc2c1 35271543 KYRFXCZAOWHNCK-ZGFBMJKBSA-N 480.501 4.017 0 1 JIAF COC(=O)C1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1 38431924 ILNQEVMDABDGHR-UHFFFAOYSA-N 485.462 4.307 0 1 JIAF O=C(NCCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 40892601 IGSVNKNPJVFZQR-DEOSSOPVSA-N 459.521 4.158 0 1 JIAF Cc1nn(-c2c(Cl)cccc2NS(C)(=O)=O)cc1CN1CCC2(CC1)OCc1ccccc12 40895448 JWHOPIWZAFADGZ-UHFFFAOYSA-N 487.025 4.227 0 1 JIAF COc1noc2c(C)cc(/C(=C\CCN3CCOC3=O)c3cc(C)c4oc(=O)n(C)c4c3)cc12 40898743 NLBCHCTUMJKBDJ-NGYBGAFCSA-N 463.490 4.172 0 1 JIAF Cn1nccc1C(=O)NCCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 45202426 QBNLTZOBRLSLNY-UHFFFAOYSA-N 450.546 4.150 0 1 JIAF Cn1nc(-c2ccc(CN[C@@H]3CCc4ccccc43)cc2)c2cnc(NCCN3CCCC3)nc21 45302398 RZKJYBRWPSTGHW-RUZDIDTESA-N 467.621 4.315 0 1 JIAF C[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1 49070998 HYDNMENPXPRHIL-HNNXBMFYSA-N 463.929 4.419 0 1 JIAF O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3 58056756 WTOOTEZHRIUYMC-UHFFFAOYSA-N 466.988 4.458 0 1 JIAF CONC(=O)c1ccc(C)c(Nc2nc(NC[C@H]3CCC[C@@H](CN)C3)nc(NC3CCCCC3)n2)c1 58568481 JOQUGDNCAGUKRL-MOPGFXCFSA-N 496.660 4.136 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72102079 HYYTWAXYXIPTDN-JOCHJYFZSA-N 462.402 4.484 0 1 JIAF COc1cc2nc(NCCCCO)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82126265 PXWNBDSFAWPGQX-UHFFFAOYSA-N 450.461 4.462 0 1 JIAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144124 BURFJDMJIABFHD-HZPDHXFCSA-N 454.571 4.109 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]1C 95689137 PVKMDQXGIZYRFS-OSWQYVSFSA-N 485.600 4.294 0 1 JIAF C=C(N)NCCCC(=O)N[C@H]1C[C@@H]2C[C@@](c3cccc(O)c3)(C1)[C@@H](C)CN2CCCc1ccccc1 101027735 DLMJPGOLEWWFAJ-TXMFPYTGSA-N 490.692 4.052 0 1 JIAF O=C(c1nn(-c2ccccc2)c2c1[C@H](Cc1ccccc1)S(=O)(=O)c1ccccc1-2)N1CCOCC1 112941029 SVIUVERZEGPQSC-DEOSSOPVSA-N 499.592 4.083 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3nccs3)cc2)[C@@H]1c1ccccc1OCCO 169695002 MQRJXZJKZGQVCQ-LEWJYISDSA-N 478.570 4.070 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3COC(C)C)cc2)no1 169696556 OJOVGEWECDWIGO-GOTSBHOMSA-N 475.545 4.468 0 1 JIAF O=C1NC(=S)NC(=O)C1=Cc1cn(C(=O)c2ccc3ccccc3c2)c2ccc(Cl)cc12 205596219 KCCZTAHJFROOTO-UHFFFAOYSA-N 459.914 4.051 0 1 JIAF COC(=O)[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2c3c(ccc(C)c3C)CC[C@]21CO 238754522 FAAVLTKJIGJQGQ-VDNIFRLOSA-N 482.661 4.359 0 1 JIAF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C2)OC(=O)[C@@H]1CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 504379420 FUBSUTQBTFQBSL-IUGKGKDTSA-N 480.693 4.408 0 1 JIAF biogenic COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3ncc[nH]c-3n2)ccc1Cl 586949485 XHGSVKGBGBCWRM-UHFFFAOYSA-N 494.758 4.197 0 1 JIAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC(=O)[C@@H](n1cncn1)[C@@H]3c1ccccc1 586986674 FAVVKVPWCPGAFN-AJTFRIOCSA-N 458.477 4.242 0 1 JIAF CCOC(=O)CCC[C@@]1(CC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352847 YKKCIWPOHRIANI-NOZRDPDXSA-N 458.482 4.316 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1 587657382 VDGPHXFACJCPLF-OAHLLOKOSA-N 455.461 4.239 0 1 JIAF COCCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587687455 UOFFCHSZJHXWIT-GIPWTMENSA-N 498.190 4.122 0 1 JIAF Cc1c(I)cnn1C[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587739218 UMBQVDRJRNQIQU-JDNHERCYSA-N 478.147 4.147 0 1 JIAF COc1ccc([C@]2(c3c(N)nc4n3CCC4)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587775668 SZJUWTRHFNAEPQ-ZLOXQWCVSA-N 471.374 4.148 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(n2)OCCN3C(=O)C(C)(C)C)N1 587775778 UZTXHEVZXKUMDN-BUXKBTBVSA-N 462.363 4.378 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1ccccc1C1=C2C(C)(C)C(=O)N1 587796668 UGZSOZOJRYOJSO-BGJPBQGDSA-N 455.327 4.081 0 1 JIAF CCn1c(SCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)nnc1-c1cc(C(F)(F)F)nn1C 587873829 JLQNSAHZGASWLC-UHFFFAOYSA-N 493.446 4.258 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1cc(Cl)c(OCC(=O)O)c(OCC)c1 621475058 CHHWQCMOTZXUER-FCKILEINSA-N 481.929 4.403 0 1 JIAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962564502 HBRRWQBZGUDDTM-PUAOIOHZSA-N 478.545 4.034 0 1 JIAF CCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1772587649 NCXCEOYGOYHUPW-UIOOFZCWSA-N 488.584 4.205 0 1 JIAF COc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC(C)C 1857534273 NVCXEJIUKPNISG-DEOSSOPVSA-N 467.957 4.109 0 1 JIAF Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CCC(F)(F)F)CC5)ccn4)[nH]c3c2)n1 1857607983 RBVSNINJAAQHQT-UHFFFAOYSA-N 486.502 4.130 0 1 JIAF Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCO)C4)C3)cnc12 1911571167 UBZROAHRNZQUNE-SJORKVTESA-N 489.451 4.191 0 1 JIAF COc1cc(OC)c2c(c1)O[C@]1(c3ccc4c(c3)OCO4)[C@H](c3ccccc3)C[C@@H](O)[C@@]21OC 2356667854 SKVASQVJEVFEOC-ISCKJPLLSA-N 462.498 4.111 0 1 JIAF CC(=O)O[C@@H]1CC(=O)C(C)(C)C=C[C@H](C)[C@H](O)[C@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2C=C1C 2356672497 MDYKLCGYAGWJNL-CPGYJILMSA-N 498.616 4.029 0 1 JIAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(C(C)C)cc1 4044498 JWIBZNDVVFULHB-IQRAPHIASA-N 451.611 4.491 0 1 JIAF COc1ccc([C@@H]2c3c(-c4ccccc4)nn(-c4ccccc4)c3Oc3ncn(N)c(=N)c32)cc1OC 5846537 TYVMABLKRAPPID-JOCHJYFZSA-N 492.539 4.232 0 1 JIAF Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1c(Cl)cncc1Cl)C(=O)N3CC2 13835629 YNSCYOBZGPPEEP-QFIPXVFZSA-N 465.340 4.193 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCc4ccccc4)CC(=O)N23)cc1 15955219 FOSBKXCTEXKVKY-UHSQPCAPSA-N 479.580 4.494 0 1 JIAF biogenic CCN1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 27994067 FMNZYKRFEJMYLF-HHHXNRCGSA-N 467.057 4.189 0 1 JIAF O=C(Nc1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1 28526391 MJIKVOBLHMOFQR-UHFFFAOYSA-N 492.963 4.110 0 1 JIAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccco1 28635989 XNTQSXSHCYEQKO-RUZDIDTESA-N 496.615 4.323 0 1 JIAF COc1ccc(CCN2C=CC=C3C2=Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N3C)cc1 28638507 HYJFGJJLLWXVAX-UHFFFAOYSA-N 463.481 4.334 0 1 JIAF Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)c3ccoc3)c3ccccc3)C[C@@H]2C1 35822273 VVFJBOAJQRQKHT-NXCFDTQHSA-N 471.601 4.462 0 1 JIAF COC(=O)CCS[C@H]1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1 38147685 GRGNESBXDOBYAE-QHCPKHFHSA-N 456.495 4.039 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085134 ZLPWTHSQXDXCNG-IBGZPJMESA-N 450.004 4.391 0 1 JIAF O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](CC1CCCCC1)N2 82205284 PUFCOKSISHDXRZ-NRFANRHFSA-N 452.530 4.167 0 1 JIAF COc1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@H](c2ccccc2)CN3)cc1 82208742 UABCIWCLYMIVPV-QHCPKHFHSA-N 460.578 4.226 0 1 JIAF Cc1nc(N2CCC(NC(=O)C(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84618470 QOXMPPKHWQUOCP-UHFFFAOYSA-N 496.011 4.350 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95849838 UEVJVAFABFCLJH-IXFSTUDKSA-N 493.570 4.124 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4ccc(F)cc4)C[C@@H]23)cc1 95866042 JZNAXNDBIPUARO-GSLIJJQTSA-N 459.521 4.004 0 1 JIAF CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2 100957577 WUACSCWYLJHDBV-AETLAYLHSA-N 486.609 4.258 0 1 JIAF Cc1c(-c2ccnc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc([S@@](C)=O)cc2)cn1C(C)C 148794103 GCODXECCJMIYMS-UMSFTDKQSA-N 491.535 4.486 0 1 JIAF COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(C(F)(F)F)c2)CC3)n1 169702339 LORMUCLSOUDRSA-UHFFFAOYSA-N 483.498 4.172 0 1 JIAF CCOc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1 169707428 IKSJMEDEVSIWJT-AWEZNQCLSA-N 492.429 4.050 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cnc(N)nc21 169707805 DDNAXGHQGYNYBP-UHFFFAOYSA-N 482.466 4.420 0 1 JIAF C[C@H](NC(=O)C1CC1)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@H]4CC4(F)F)c3)C2)cc1 169709809 LJRBNTCVYPSBPQ-DKZVUGQWSA-N 457.521 4.361 0 1 JIAF Oc1cc(O)cc(C[C@]2(c3ccc(O)cc3O)Cc3cc(O)cc(O)c3[C@@H]2c2ccc(O)cc2O)c1 238733934 BSECNNXXYSWZSP-WUFINQPMSA-N 488.492 4.200 0 1 JIAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1 299864727 RZSBZPSKJMAAIS-UHFFFAOYSA-N 477.540 4.265 0 1 JIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 299875061 CKKZJIIWBFYWOY-ZQBYOIRZSA-N 482.781 4.400 0 1 JIAF Cc1ccc(-c2csc3ncnc(SCc4nc5cccc(S(N)(=O)=O)c5[nH]4)c23)cc1 587037746 IKNUACGHFPCVEB-UHFFFAOYSA-N 467.601 4.483 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2c1 587259116 XKJNZCMIAAHCDO-NRFANRHFSA-N 479.606 4.213 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c3ccnc-3[nH]c(I)c1Cl)O2 587387388 QYLDBFQOZXMJMQ-LBPRGKRZSA-N 453.667 4.370 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(c4cc(C)ccc4N=C4N(c5ccccc5)CC[C@]41O)[C@@H](C2)C3=O 587442338 IFKUKRROLBLTDZ-NUKCWJJBSA-N 452.510 4.332 0 1 JIAF CCn1cc(I)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587566965 BCZJULXQBMOOIL-OXQOHEQNSA-N 476.270 4.090 0 1 JIAF CC(C)(C)C(=O)N1CCOc2nc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc21 587598673 XWRVNOUESGQFCI-NFBKMPQASA-N 460.486 4.262 0 1 JIAF COc1ccc([C@]2(CCN(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587738633 BSOFIZZXKNCSKQ-PEBXRYMYSA-N 451.380 4.335 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3c(c2)C(C)(C)C(=O)N3)N1 587793790 LEYSDUDFTFPKFR-SFDCACGMSA-N 475.358 4.461 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(C)C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587796702 UODAMQWFOTXLNA-FATZIPQQSA-N 478.358 4.285 0 1 JIAF Cc1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)ccc1F 962915262 BDQGAYKIPUISBF-WDZJFXIESA-N 472.532 4.492 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@H]3c3ccc4c(c3)nnn4C)nc(Cl)nc21 963928882 PZPJFSJYYPHLRJ-NRFANRHFSA-N 474.956 4.200 0 1 JIAF NCCOc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1 1857580960 HNSMHMUMFSTRAY-UHFFFAOYSA-N 465.545 4.210 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3cccnc3Cl)C(=O)[C@@H]21 1857584977 WARCPVIUSSVEBC-XPIZARPCSA-N 461.842 4.044 0 1 JIAF COc1c(Cc2cccc(C)c2C)c(N)c(=O)n2c1SC[C@@H]2C(=O)Nc1cc(C)cc(F)c1 1857602042 LGYMWFRJRNVIGB-HXUWFJFHSA-N 467.566 4.380 0 1 JIAF O=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 1857648396 GLVWJJHPBWYCLD-UHFFFAOYSA-N 458.389 4.224 0 1 JIAF CN(C)CCCC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@H]3C=CC=C[C@@H]3C2=O)cc1 1857764754 RIOXJLINKCUVLS-ZEQRLZLVSA-N 460.553 4.211 0 1 JIAF O=C1C[C@@]2(O)C=C(C=Cc3ccc(O)cc3)[C@H]1[C@H](c1ccc(O)cc1)[C@@H]2c1cc(O)cc(O)c1 2356341519 QUEXSCXHRATYBJ-UNFRKHOWSA-N 456.494 4.350 0 1 JIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@H]1OC(=O)C=CC(C)=C[C@H](CCO)COC(C)=O 2356396284 GNSIYVQSUYJKLR-LKCOVVFOSA-N 476.610 4.463 0 1 JIAF CC(C)(O)[C@H](O)CC[C@@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356724858 BJFBYBQLDPYWNJ-VGSATBRYSA-N 492.741 4.420 0 1 JIAF O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(C(=O)NC[C@H]2CCCN3CCCC[C@@H]23)cc1 2356755597 YNRHXCRSERWEKG-GGAORHGYSA-N 461.562 4.062 0 1 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@@H]3Cn4c(nc5cc(Cl)c(Cl)cc54)[C@@H]3N2C)cc1 13660709 ZQRVOSAYQRZTEO-PUCZYUMASA-N 459.377 4.086 0 3 JIAF CC(=O)Nc1ccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 199359642 HWIZOPUOPIKRKQ-MHZLTWQESA-N 474.601 4.033 0 3 JIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 768852 UHFBAKJRJQNDJX-MJGOQNOKSA-N 483.765 4.468 0 1 JIAF O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 2871820 HLCQIQBDLSTGGY-HVEVLSQBSA-N 487.314 4.180 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCCN1CCCC1 4211940 LFYCZNCZAGOLJE-GOTSBHOMSA-N 475.630 4.328 0 1 JIAF O[C@@H]1[C@@H](n2c3ccc(Cl)cc3c3ccc4c5cc(Cl)ccc5[nH]c4c32)OC[C@@H](O)[C@H]1O 13451401 JEOAJYYDZYNEAH-QQUTXWOLSA-N 457.313 4.347 0 1 JIAF biogenic CCCCc1nc(-c2c(C)ncc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742405 LTTQZRNKDJRIPL-UHFFFAOYSA-N 480.576 4.433 0 1 JIAF C[C@@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 28817202 ZVGNUEJXGIEGLJ-LJQANCHMSA-N 484.583 4.051 0 1 JIAF Cc1ccc(N2CCN(C(=O)[C@H]3NCC[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1 29041026 FDXHVYYDOIJMAG-TUSQITKMSA-N 455.046 4.099 0 1 JIAF CC(C)c1ccc(COc2cc(NC(=O)Cc3ccccn3)ccc2N(C)S(C)(=O)=O)cc1 45288250 IXFHVMYZTLAUCE-UHFFFAOYSA-N 467.591 4.361 0 1 JIAF Cc1ccc(-c2nc3c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)nc(N)nc3s2)cc1 66102553 LHGQBVDWIADCEH-UHFFFAOYSA-N 495.008 4.025 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1ccccn1 68196730 BECROBIDPQYXRW-NRFANRHFSA-N 455.436 4.036 0 1 JIAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(C(=O)N(C)C)c1 72172137 VOSUOERWSOSNOR-UHFFFAOYSA-N 477.305 4.467 0 1 JIAF CC(=O)c1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2cccc(Cl)c2)cc1 82190899 AEALZLNHOQSYID-UHFFFAOYSA-N 489.963 4.289 0 1 JIAF C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82209098 QUNASVTWYXEQFK-BQQUOAEZSA-N 470.654 4.411 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@H](N1CCC1)CC2 88261184 WUVOFOHULVJFGW-IZZNHLLZSA-N 489.081 4.395 0 1 JIAF COc1cc(O)c([C@@H](CC(=O)N2CCC[C@H](C(F)(F)F)C2)c2ccc3c(c2)OCO3)c(OC)c1 95595989 HQTZZWHUSIYTDB-RDJZCZTQSA-N 481.467 4.461 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95701182 KHGWYQNTVNQZQS-IPVFLDMMSA-N 463.622 4.391 0 1 JIAF Cc1c([C@H](c2ccc3c(c2)OCO3)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 103948948 HPMAXBRDUVCCDM-DEOSSOPVSA-N 482.492 4.205 0 1 JIAF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3C[C@H](O)[C@@H]4[C@H](C(=O)O[C@@H]4C)[C@@]3(C)[C@H](O)C[C@@H]12 140160296 RTMAXAQCQNSUQN-HNUXOAJMSA-N 476.654 4.108 0 1 JIAF O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cncc(F)c2)O3)s1 169710650 FRDYIZWAPCQOKE-IBGZPJMESA-N 452.467 4.454 0 1 JIAF CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCCC1)CC2)S(=O)(=O)CC1CC1 199680521 ZJCVLYRNWRBTDY-VSGBNLITSA-N 482.690 4.474 0 1 JIAF O=C(C[C@@H]1CC=CCCC(=O)N[C@@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 254134065 KADPCUBFZUHNFS-RBBKRZOGSA-N 454.954 4.103 0 1 JIAF COCCOc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2 299828479 RIIFJYCHZCTTGN-UHFFFAOYSA-N 490.604 4.134 0 1 JIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 299878478 JDLJPUWOLGEOKK-LIJALSKOSA-N 459.514 4.249 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)cc(F)c4[nH]3)CC2)cc1 586954858 JGVHHGAEDRVHMT-UHFFFAOYSA-N 452.349 4.341 0 1 JIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587111440 CTIBZSUGRHADQP-KRWDZBQOSA-N 479.402 4.275 0 1 JIAF COc1nccc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c12 587130377 SVUQECVFXRYDMT-UHFFFAOYSA-N 464.480 4.283 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2c1 587141518 RODGRGLTFDENJW-LJQANCHMSA-N 488.006 4.215 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(F)cc1 587171739 VIYBKVWWTBEVPJ-UHFFFAOYSA-N 451.458 4.495 0 1 JIAF Cc1c(I)cnn1[C@H](C)c1nc2c(Cl)c(Br)cnc2[nH]1 587182037 LDJLZYIICDPGRT-ZCFIWIBFSA-N 466.508 4.093 0 1 JIAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 587204004 TYMFZROHPMCPFL-UHFFFAOYSA-N 468.457 4.373 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@H](NC(C)=O)c4ccc(C)cc4)[nH]c3c2)cc1 587216341 AAKXPWXSNUKEEH-QHCPKHFHSA-N 478.574 4.101 0 1 JIAF Cc1cccc([C@]2(C(=O)c3ccc4ncnn4c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587343418 BVSSBBVMCYHGDP-LSYYVWMOSA-N 494.482 4.415 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(Br)c(OC)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587423374 IWCJLYHPIZKHIG-PEBXRYMYSA-N 479.298 4.202 0 1 JIAF C/C=C(\NOC/C=C\Cl)[C@@H]1C(=O)C[C@H](C[C@H](C)SCC)c2cc3c(O)nc(O)nc3nc21 587562516 DEZBDNNVRHFLME-RQNKTXAZSA-N 479.002 4.285 0 1 JIAF CC(C)(C)OC(=O)c1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cn1 587655917 IBGZCFSNPJRVFG-UHFFFAOYSA-N 463.440 4.381 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(-c3nc(N)cc(O)n3)c(=O)c3ccccc23)c(O)c1 587660177 FDUMWWOSYXPBAA-UHFFFAOYSA-N 474.565 4.243 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587732456 NEGGYGGKPUEEFX-GTJPDFRWSA-N 452.295 4.027 0 1 JIAF COCC[C@@]1(COC)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962683184 WYPJHQYNHXKUPG-HSZRJFAPSA-N 467.484 4.299 0 1 JIAF Cc1c2c(nn1C)[C@@](c1ccc(Cl)cc1)(c1ccc(Br)cc1)N[C@@H](C(=O)O)C2 962713023 OXMVMHNPAXFWBW-NQIIRXRSSA-N 460.759 4.035 0 1 JIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(C=C(c3cccc(O)c3)Oc3ccc(O)cc32)N1 962973477 WLWFSUSCAADANM-HOYKHHGWSA-N 471.843 4.305 0 1 JIAF O=C(O)[C@@H]1CC[C@H]([C@]2(c3cccc(F)c3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)C1 962976704 NXZBGHQSMXIWCU-VBNRYPJYSA-N 453.844 4.101 0 1 JIAF CC(=O)O[C@H]1[C@@H](C)C=C[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]2[C@@H](O)CC(C)=C[C@H]1OC(C)=O 2356734109 RRUVFTNSKBGGIY-MAKUKZGYSA-N 464.599 4.127 0 1 JIAF CCCCc1nc(Cl)c(CO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13686180 ZVSSPXSKKZYPQC-UHFFFAOYSA-N 467.917 4.483 0 1 JIAF CN(C[C@H](C(=O)O)c1ccc2c(c1)OCC2)C(=O)CCCCc1nc2c(cc1C1CC1)CCCN2 13860639 RXTBIRIYBNVLMP-QHCPKHFHSA-N 477.605 4.292 0 1 JIAF O=P(O)(O)C(O)(CCc1ccc(-c2cccc3c2oc2ccccc23)cc1)P(=O)(O)O 29057061 YHZALQRWQQMCMX-UHFFFAOYSA-N 462.331 4.187 0 1 JIAF C[n+]1cccc2cc(NC(=O)CCc3ccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21 31291584 MYIDPIMSECURRH-UHFFFAOYSA-P 476.580 4.466 0 1 JIAF COc1cc(-c2nc(=O)c3c([nH]2)sc2cc(C(F)(F)F)ccc23)ccc1OCC(=O)O 45356626 ZGUJWBYWUFSSOJ-UHFFFAOYSA-N 450.394 4.296 0 1 JIAF COC(=O)Nc1cc(C(=O)c2ccncc2N2CCOCC2)cc(-c2cccc3[nH]ccc23)c1 66103514 CEPIRNYQJKIEAP-UHFFFAOYSA-N 456.502 4.476 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](c3ccc(Cl)cc3)c3cncnc3)CC2)cc1 72102737 NYGCMQHBOZOEGB-DEOSSOPVSA-N 471.026 4.349 0 1 JIAF CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2OCC)n1 82074524 DTSNCBWQZPKQOQ-NRFANRHFSA-N 481.618 4.440 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)OCCCCN(C)C)co2)cc1 82088038 QKDOYMSUHGLAAS-LJQANCHMSA-N 459.587 4.304 0 1 JIAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCCCN(C)c3ccccc3)c2cc1OC 82130360 JWKMMKWYCAHTSB-UHFFFAOYSA-N 492.624 4.010 0 1 JIAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144277 OIPXTBYLIMTUAJ-HDICACEKSA-N 468.598 4.278 0 1 JIAF CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(CCCN5CCCC5)c4C)CC3)c12 84614867 KWKGHSHSXVOIQU-UHFFFAOYSA-N 468.049 4.232 0 1 JIAF CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@H]1CO 95603020 NCGSEXFXICSXHB-RZPHLTDDSA-N 452.551 4.055 0 1 JIAF O=C(Nc1nc2ccc(Br)cc2s1)N1CCN(C(=O)c2cccc(F)c2)CC1 112969475 CFOSRSHKAHRGQK-UHFFFAOYSA-N 463.332 4.188 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCN1CCc3ccccc31)CC2 143941979 BDCQCDUMNXMJPS-UHFFFAOYSA-N 488.559 4.466 0 1 JIAF COc1ccccc1N1CCN(C(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 166914550 KNJKEUPICWEQRV-UHFFFAOYSA-N 456.546 4.205 0 1 JIAF COC(=O)N1[C@@H]2CC(=O)O[C@@H]3c4cc5c(cc4[C@@]1(C)[C@@]3(Br)c1ccccc12)OCO5 169335407 MCAFIJCEWHNKTQ-SPPOGVHBSA-N 472.291 4.046 0 1 JIAF Cc1sc2nc(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cn2c1C 169707903 DKLWZPRMPMOANC-UHFFFAOYSA-N 473.562 4.145 0 1 JIAF O=C1CCN(CCOc2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)C1 254135018 WBQXXEXQCBWJEJ-UHFFFAOYSA-N 486.572 4.144 0 1 JIAF COc1ccc(C2=NN(C(=O)c3ccc(OC)c(OC)c3)[C@H](c3ccc4c(c3)OCO4)C2)cc1 299852244 PHUSPAIEDQBTEI-NRFANRHFSA-N 460.486 4.433 0 1 JIAF CC[C@H](C)Nc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 299879440 KRUMRUVGHVRWRZ-ZACQAIPSSA-N 456.587 4.498 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(F)c(Br)c2[nH]1 586934947 DPVKRTDYRVHQNK-AWEZNQCLSA-N 458.378 4.237 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(C)=O)cc4[nH]2)cn3C2CC2)CC1 587172228 DLXHEOHGNZGADY-UHFFFAOYSA-N 473.552 4.363 0 1 JIAF Oc1cccc2nc(-c3ccc(I)c(I)c3)[nH]c12 587179063 PTUKUUQHSIZOEI-UHFFFAOYSA-N 462.028 4.145 0 1 JIAF O=C(O)c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 587179539 ZFPLBWMXWJJMJV-UHFFFAOYSA-N 490.038 4.137 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1 587183345 CNVVTISVXCMPJP-SNVBAGLBSA-N 477.531 4.221 0 1 JIAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)C1 587344790 NQKMNAOIVOQGFX-OZXSUGGESA-N 482.552 4.346 0 1 JIAF COC(=O)[C@@H]1CC(=O)[C@H](C(=O)OC)c2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587363030 OSPZPLCDPZWJHS-UZLBHIALSA-N 459.454 4.143 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598815 VJWCXOSWKHJHHT-YIXXDRMTSA-N 460.482 4.388 0 1 JIAF O=C1c2cc(O)ccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(O)ccc21 587612379 UPAFTQDGIMQADU-KCWPFWIISA-N 452.418 4.253 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCO)cc2Br)N1 587676036 DTLOOXLEMSPJEI-YPMLDQLKSA-N 459.153 4.345 0 1 JIAF Cc1cc2c(cc1Br)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587681572 QGQZDVQVIXUQHI-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1ccc(N2CCOCC2)cc1 653726409 VDHBBKQHZDPTNG-UHFFFAOYSA-N 463.603 4.125 0 1 JIAF CCN1CCN(c2cc(C)nc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)CC1 653873776 HIYCFOCBFYQCLY-UHFFFAOYSA-N 454.022 4.433 0 1 JIAF COc1c(C)cc([C@@]2(CCC(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1C 962663776 JMWSQRAKEZBDGZ-SVBPBHIXSA-N 462.546 4.067 0 1 JIAF Cc1cccc2nc([C@@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c(Br)n12 962693296 ACUFRLHXPZPALO-UKRRQHHQSA-N 472.236 4.251 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@@](c3ccc(F)cc3)([C@H]3C[C@@H](NC(=O)OC(C)(C)C)C3)c3cccc1c32 963018729 DUWRVOAGBGTYAO-JXPBYITMSA-N 465.569 4.426 0 1 JIAF CCOC(=O)CC[C@@]1(c2cccc(F)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963154255 WRIGMVHJLPLVEM-GAJHUEQPSA-N 478.542 4.116 0 1 JIAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cn1 1772624120 ROKKQYBGXHOWFS-JOCHJYFZSA-N 499.468 4.411 0 1 JIAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N3CCC3)c12 1772653729 SLVYPJBKVGEXSD-OAHLLOKOSA-N 471.558 4.180 0 1 JIAF COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1c(OC)c(OC)cc(OC)c1OC 1857591964 OHDHPBZSBBJGOB-BNFZFUHLSA-N 474.506 4.017 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(CCc3ccc(F)cc3)C(=O)[C@H]21 1857616990 ZERIGJALQBIPQT-HFMPRLQTSA-N 472.453 4.173 0 1 JIAF Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)cc3)c(C)cc2=O)cc1 1857745612 QUUPKPSJHCRZHY-UHFFFAOYSA-N 452.474 4.165 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)CCC2=C3[C@@H]4O[C@@]1(C)[C@H]2CC[C@@]3(C)[C@H](c1ccoc1)OC4=O 2356445905 SAKHPJFLERYVSP-IFXHZPOVSA-N 456.535 4.316 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](OC(=O)C=Cc5ccccc5)[C@H](C)C[C@]4(O)C(=O)[C@]13C)C2(C)C 2356595703 QIOHKPDNCSVMPP-ZGXUBXADSA-N 496.644 4.036 0 1 JIAF CCCCC[C@@H](C[C@@H](CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 2356870895 KPACVSRBMQHZKS-BJKOFHAPSA-N 487.617 4.201 0 1 JIAF O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(C2CCCCC2)CC1 3061648 MUMGLGDCUXUIKB-UHFFFAOYSA-N 495.439 4.107 0 3 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 4056030 IXCSVZSRFLCWBA-WPFOTENUSA-N 453.970 4.292 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 4528332 YMSXJAWNCSYOAI-PKTZIBPZSA-N 461.562 4.366 0 1 JIAF O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)c1ccc(Cl)s1 29216691 ZOZZUDHHFSIJQE-KRWDZBQOSA-N 478.039 4.448 0 1 JIAF COc1ccc(Cc2c(C(=O)O)n(Cc3cc(OC)c4c(c3)OCO4)c3ccccc3c2=O)cc1 29312109 ONNZQMNFVSOSBY-UHFFFAOYSA-N 473.481 4.085 0 1 JIAF CN1CCC(NCCS(=O)(=O)c2cccc(Nc3ccc(-c4cccc(F)c4)cn3)c2)CC1 45301733 PJUMMEJKRANYQY-UHFFFAOYSA-N 468.598 4.089 0 1 JIAF Cc1csc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)n1 71788634 NAOPGFLFCFGOEA-GOSISDBHSA-N 468.970 4.405 0 1 JIAF CC[C@@H](CO)N(Cc1ccc(O)c(OC)c1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12 82047204 RZZCAPLDRZUNGX-NRVUKHQOSA-N 457.611 4.288 0 1 JIAF COc1ccc(Oc2nc(NCc3cc(OC)c(OC)c(OC)c3)nc(N3CC=CCC3)n2)cc1 82066055 HKYIGKNNPWYCCT-UHFFFAOYSA-N 479.537 4.077 0 1 JIAF CCN(Cc1ccccc1)C(=O)c1cnc(N2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144856 QMGUDMHKFVQZKV-UHFFFAOYSA-N 476.577 4.432 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198361 RNBVAFMWHKQMFX-XCISNFCASA-N 458.643 4.133 0 1 JIAF CCOC(=O)c1cc2c(c(-c3cccc(Br)c3)n1)[C@H](CCO)N(C(=O)NC(C)C)C2 95898338 RISBSKFIYPXXNI-SFHVURJKSA-N 476.371 4.045 0 1 JIAF CCOc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12 96169755 OQIXPWDOBHEBCN-UHFFFAOYSA-N 484.604 4.027 0 1 JIAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(c4nc(C)c(C)s4)[C@H]3c3ccco3)oc12 100272159 ZOUHRSKPYLZWFE-MSOLQXFVSA-N 450.472 4.264 0 1 JIAF CC(C)(O)COCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1 139277897 HRQQSHKLURUDMQ-UHFFFAOYSA-N 491.560 4.446 0 1 JIAF CC(C)(CNC(=O)c1nc(C#N)c2cc(Oc3ccc(F)cc3Cl)ccc2c1O)C(=O)O 146748893 NDEWXUUQBMZATN-UHFFFAOYSA-N 457.845 4.237 0 1 JIAF CCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291261 ODLUKORLPUOBGR-HZUJVAHNSA-N 470.346 4.026 0 1 JIAF COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1 169352868 WXWDASPOKBCBCE-DEOSSOPVSA-N 481.524 4.459 0 1 JIAF COc1ccccc1[C@H]1[C@H](C(=O)C2(CO)CCCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694889 MKNFXMVHPGKFRD-ZEQRLZLVSA-N 488.540 4.135 0 1 JIAF Cc1ccc(-n2nc(C3CCN([C@H]4CC[C@H](C)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 204745156 AKDGYVDSQQZQCK-RXVVDRJESA-N 484.608 4.239 0 1 JIAF Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1C(F)(F)F 221670347 IMQCNVNUOCMQLX-PMUMKWKESA-N 488.470 4.140 0 1 JIAF O=C(NC1(Cc2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1 299845176 NRXSHWGSSDJHRF-MEMLXQNLSA-N 473.552 4.242 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)CC1 586952277 HKNORPLEMHAMDY-UHFFFAOYSA-N 470.311 4.143 0 1 JIAF CC[C@@H](c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)n1cc(I)c(C)n1 587184550 BLQIZENDEDZQQM-ZDUSSCGKSA-N 458.687 4.112 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@]1(O)CC[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]31C)O2 587405987 ZRFHJQCGSWYMTR-LODLAKDOSA-N 497.676 4.408 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572707 QCOXDQWXEIDQBJ-KGRLMAHASA-N 459.498 4.258 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 587617907 RDCCFDKGCZSHBG-MXSCXNJPSA-N 498.443 4.226 0 1 JIAF COC(=O)c1ccc(-n2c(O)cc(-c3ccccc3Br)c2O)c(O[C@@H]2CCOC2)c1 587924600 FGQNYMNQJIMYAU-CQSZACIVSA-N 474.307 4.272 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n([C@@H](COc2cc(F)cc(F)c2)N=O)c1OCC 587945830 RIYGWXKQVLRDFQ-INIZCTEOSA-N 484.452 4.261 0 1 JIAF Nc1cc(Cl)ccc1[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962631575 LCYUAOLHEDHFJD-ZBFHGGJFSA-N 454.754 4.226 0 1 JIAF Cc1[nH]c(C)c([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1I 962705490 NSRQNUWHQCFRQP-SWLSCSKDSA-N 482.215 4.082 0 1 JIAF O=C1Nc2ccccc2N/C1=C/[C@]1(c2cccs2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966261 LVHJPAIIOHHKAH-KOLULSEISA-N 487.915 4.470 0 1 JIAF CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@]12c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963151437 SYILAMCOTDVVCR-UIMAMFOWSA-N 481.615 4.300 0 1 JIAF CC[C@]1(c2c[nH]c(C(=O)NCc3ccccc3OC)c2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963641718 XMNRGVYWLHYYAX-XGCWNURASA-N 463.578 4.158 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963854056 MIQUSPUYVMMJTH-LYZGTLIUSA-N 495.572 4.316 0 1 JIAF Cc1noc(C)c1CN[C@@H]1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1 1772594166 LRKRVYPDPVMRRC-LJQANCHMSA-N 471.586 4.306 0 1 JIAF COc1cc(CN[C@@H](CC(C)C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 1772632382 KJMHIONUOBNANI-QFIPXVFZSA-N 466.578 4.035 0 1 JIAF O=C(O)C[C@@H]1COc2cc(OCc3cn(-c4ccc(OCc5ccccc5)cc4)nn3)ccc21 1857553841 WPEXQBLHDOFSCV-LJQANCHMSA-N 457.486 4.376 0 1 JIAF O=C(c1cnc2ccc(F)cc2c1N1CCC(c2ccccc2)CC1)N1CCN(C(=O)C2CC2)CC1 1857640519 INXXRSNYXBXNJI-UHFFFAOYSA-N 486.591 4.452 0 1 JIAF CNC(=O)[C@@H]1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1 1857757160 XCNIEJDDCWMNSW-FQEVSTJZSA-N 492.494 4.228 0 1 JIAF C[C@H](CCC(=O)NCc1ccncc1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356400427 ZCMMGXWHAKYRQX-APYFXNORSA-N 498.708 4.076 0 1 JIAF COc1ccc([C@@H]2C=CCN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18060079 KJOMBQAUYNHBID-SANMLTNESA-N 494.588 4.473 0 3 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1Br 2492804 TUDXHXMDDLVGQP-SRABHYRGSA-N 471.395 4.218 0 1 JIAF C[C@@H]1C[C@@H](C)CN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)C1 9559560 JSKOCZNNAVVHQL-WXLSXGNJSA-N 477.490 4.100 0 1 JIAF COc1ncccc1CCC(=O)N1CCC(NC(=O)[C@H](c2ccccc2)C2CCCCC2)CC1 28818785 JFRBWKFDDQARII-AREMUKBSSA-N 463.622 4.494 0 1 JIAF COC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 28822400 OPRCRZMOKSGFEB-LLVKDONJSA-N 486.849 4.321 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)F)OCc1ccccc1 29123388 DNINFANNHFQTHQ-PKTZIBPZSA-N 498.501 4.383 0 1 JIAF Cn1ncc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)c21 34602280 UOLCZAFAGDOUFX-UHFFFAOYSA-N 462.461 4.137 0 1 JIAF in-vivo CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)c2ccccc2F)s1 49882036 DFFQGRLYGQVJEN-RFBIWTDZSA-N 485.548 4.283 0 1 JIAF CCNc1nc(NCCCCNC(=O)c2ccc(OC(C)C)cc2)nc2cc(OC)c(OC)cc12 82118532 UKAAZJPPXKJIGA-UHFFFAOYSA-N 481.597 4.488 0 1 JIAF CC(=O)N1CCN(c2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3cccc(C)c3)n2)CC1 82147406 WSUPHDQNZNDAGI-UHFFFAOYSA-N 471.605 4.171 0 1 JIAF CS(=O)(=O)c1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1 95574745 SLZYMZMIMBTSFI-UHFFFAOYSA-N 459.571 4.339 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCc1ccccc1)[C@@H](C)CO2 95688633 DDLXNYQUNGDADK-VHSZZVNMSA-N 495.664 4.474 0 1 JIAF COCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCC1 96172589 MZUNNCKBONSYRQ-UHFFFAOYSA-N 461.584 4.240 0 1 JIAF CCCCC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2cncn2)cc1 103244547 GKMYGASNMNGSHW-UHFFFAOYSA-N 454.596 4.187 0 1 JIAF CC(=O)N1[C@H]2CC[C@@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc13)C2 113222885 VMFGTMNOAVARSY-NZQKXSOJSA-N 472.520 4.050 0 1 JIAF CC[C@H](C)NC(=O)[C@H]1CS[C@@H](c2cccc(F)c2)N1C(=O)c1cc(OC)c(OC)c(OC)c1 169303773 QKMIKDMANNWRNY-IKGLDXFJSA-N 476.570 4.023 0 1 JIAF O=C1N[C@](O)(CCn2cc(C3=CCCCC3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1 169328383 VCFKCYHPVDZAEW-NDEPHWFRSA-N 486.572 4.089 0 1 JIAF CC(C)CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@@H]1c1ccccc1OCCO 169695898 YSFKDHXDCZEENM-LOSJGSFVSA-N 461.514 4.206 0 1 JIAF COc1cc(-c2cnn(C)c2)ccc1Nc1cc2nc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 207776227 NVFZJLMZLQXBGQ-UHFFFAOYSA-N 469.549 4.417 0 1 JIAF COc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C)CC1 218704965 FFERJDPLOMISPG-UHFFFAOYSA-N 450.440 4.010 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc6c(cc5[nH]4)OCO6)[nH]c23)cc1 586952337 BSPWVYVPUHQXSC-UHFFFAOYSA-N 462.487 4.249 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4ccc(O)c5c4c(c3[C@H]2[C@H]1C(=O)O)-c1ccccc1C5=O 586988679 VPRYYTCFINYJMG-SWYQQZATSA-N 472.497 4.112 0 1 JIAF O=S(=O)(c1ccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2c1)N1CCOCC1 587071569 OYVSERHDWLZCJH-UHFFFAOYSA-N 483.977 4.483 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587218433 JDIXWKFCZWIFGN-HNNXBMFYSA-N 465.510 4.234 0 1 JIAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587334325 ULDKTFIBLXVPCH-BWKNWUBXSA-N 494.862 4.160 0 1 JIAF CN(C)/C=C1/CN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342401 DWDLLNJZGUXNRE-DTNOVHSGSA-N 468.525 4.325 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342722 GUKYRVDYKPWGDT-NJTBCWBZSA-N 499.535 4.449 0 1 JIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OCc4ccccc4)c4c1OCC(=O)N4)[C@@H](C2)C3=O 587439190 KIYYGEZPIWXCTE-PPHZAIPVSA-N 457.482 4.268 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OCc3ccccc3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441355 DXKZJHQSVMUDOS-BTYSJIOQSA-N 486.520 4.439 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)OC)([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587477519 ROPBVXFBQWKCQS-PUAOIOHZSA-N 461.555 4.259 0 1 JIAF COc1ccc(Cl)cc1[C@]1([C@H]2CCCN(C=O)C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587500697 NJTWBKGJNVYUBB-RXFWQSSRSA-N 467.949 4.483 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCOCC2)(c2ccc(Br)cc2)N1 587676403 DENYHESNHZJHET-QKKBWIMNSA-N 498.234 4.461 0 1 JIAF COc1ccccc1CC(=O)c1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[nH]1 587930800 PUOXTJZMUPAOFL-UHFFFAOYSA-N 455.923 4.451 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(C)c3ccnc(O)c3)nc(Cl)nc21 963913760 CIUXMFYHHIDATM-HSZRJFAPSA-N 450.930 4.193 0 1 JIAF COc1cc(C(=O)N2CC3(CC3)NC(=O)[C@H]2C)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772605244 VFUKEOZULNERKN-FZKQIMNGSA-N 486.931 4.106 0 1 JIAF N=C1NC(=N)N(c2ccc(OCc3cn(CCCc4ccccc4)nn3)cc2)C2(CCCCC2)N1 1857538528 NYUJEGRNXPLOOL-UHFFFAOYSA-N 472.597 4.019 0 1 JIAF C[C@H]1SC(=N)N[C@](C)(c2cc(NC(=O)c3cnc(F)cn3)ccc2F)C12CC(F)(F)C2 1857539588 JRFUBDYDGFCKBP-MLCYQJTMSA-N 453.465 4.297 0 1 JIAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)C[C@H](O)[C@]21C 1911573984 DLDZKKLBDWCDPM-BVDJUNAZSA-N 490.725 4.054 0 1 JIAF COC(=O)c1ccc(CN2CCN(C(=S)SCc3nc4ccccc4s3)CC2)cc1 1911583119 ZXQXGECSELVKPE-UHFFFAOYSA-N 457.646 4.419 0 1 JIAF CC1=C[C@H](CN2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 2356300231 CFCXNSHFGNLJON-IMSXRSKXSA-N 456.606 4.432 0 1 JIAF CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]13CCCC(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@H]2OC3=O 2356654307 QCBIICHRPQFAOD-SZBRSHHCSA-N 472.534 4.268 0 1 JIAF CCCCCC[C@@](C)(O)[C@@H]1Cc2c(cc3c(c2OC)C(=CCN2C=CNC2)C=C(C(=O)OCC)O3)O1 2356815514 CSMKDANDAZHNFR-RBJSKKJNSA-N 498.620 4.277 0 1 JIAF COc1cccc([C@H](NC(=O)C2CCN(CCCOc3ccccc3)CC2)c2ccccn2)c1 61895885 KEQZHWITOLDNNQ-MHZLTWQESA-N 459.590 4.477 0 3 JIAF COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 2487297 COOUICDOULJCIB-BWKNWUBXSA-N 495.664 4.456 0 1 JIAF COc1ccccc1CNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 4792741 FKFXFXHNPGCBSG-UIOOFZCWSA-N 453.542 4.414 0 1 JIAF CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cccs3)c2=O)cc1 25425272 UGYBXRAHIYTIAU-AEFFLSMTSA-N 476.558 4.016 0 1 JIAF biogenic CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1 26264805 HHYYEIOCNVJDLA-SDUSCBPUSA-N 453.627 4.463 0 1 JIAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CN(C)[C@@H]1C2 28950370 OLESECYJSQJLTK-YOSAUDMPSA-N 487.566 4.098 0 1 JIAF COCCN/C=C1\C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccc(Cl)cc2)C1=O 66263837 AOAMJIPXOXYDPT-FOWTUZBSSA-N 453.848 4.120 0 1 JIAF COc1ccc(C(=O)Oc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 71282089 OGSSGUFIQSVKPK-UHFFFAOYSA-N 456.474 4.316 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1 72139706 SJNPBDGOVUXEBV-DEOSSOPVSA-N 454.530 4.077 0 1 JIAF Cc1cc(C(=O)NN2CCOCC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12 72317602 BATVBXSSNSBMMX-UHFFFAOYSA-N 450.926 4.283 0 1 JIAF CCCCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82069212 IJCZSCMDKNTMEV-JOCHJYFZSA-N 450.535 4.351 0 1 JIAF CN(C)CCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82073562 ULARTYMIYMNOIV-MRXNPFEDSA-N 493.404 4.089 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 82219947 FGAVGAWEYXVTSQ-RPBOFIJWSA-N 498.689 4.464 0 1 JIAF O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cnccc2[nH]1 96282775 ZLBUBPJKDMSFHM-UHFFFAOYSA-N 459.449 4.345 0 1 JIAF O=C(c1ccc(O)cc1)c1[nH]c2nc[nH]c(=O)c2c1-c1cc(Br)cc(Br)c1 96921752 INTDCBQVGOXWKL-UHFFFAOYSA-N 489.123 4.380 0 1 JIAF Oc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5s4)CC3)o2)cc1 103180134 ACUGUQMXIDJBOL-UHFFFAOYSA-N 453.593 4.356 0 1 JIAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12)N1CCC[C@H](O)C1 118396390 SDQDEHYSFKIQQB-HNAYVOBHSA-N 492.477 4.217 0 1 JIAF COc1ccccc1[C@@H]1[C@@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696639 LQUZRAKUWZBQIJ-FYYLOGMGSA-N 469.584 4.273 0 1 JIAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 221272546 USSQKNWAABQOEY-UHFFFAOYSA-N 467.591 4.049 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cccc(C(F)(F)F)n2)C3)c1 226053347 OKJVNCJARKDFAG-BQFCYCMXSA-N 457.456 4.062 0 1 JIAF COc1ccc2c(c1)CC[C@@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@H]21 253665529 OWUJEAOEMARIBH-JHESGUABSA-N 481.662 4.270 0 1 JIAF Cn1nc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)c2c(-c3cccc(OC(F)F)c3)ccnc21 587131098 XLUKIEMADYQSGQ-UHFFFAOYSA-N 462.416 4.111 0 1 JIAF CSc1sc(-c2nc3cc(F)cnc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182868 ONNRRRIZLCYIFE-UHFFFAOYSA-N 497.380 4.334 0 1 JIAF CCOC(=O)c1cc2c(nc1O)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344582 HCHWGBLJOLALGQ-ATIYNZHBSA-N 463.461 4.399 0 1 JIAF CCOC(=O)[C@@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361535 ZGVQSSASZXGNMN-OZXSUGGESA-N 464.445 4.120 0 1 JIAF COC(=O)c1ccc(COc2c(OC)cc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)o1 587457149 ZTVWYFHSNBPGNT-OSPHWJPCSA-N 480.469 4.160 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1Oc1ccc(S(N)(=O)=O)cc1)CC2=O 587486897 MCCMYXFNGRBQBN-QHCPKHFHSA-N 453.516 4.491 0 1 JIAF COC(=O)c1cc2nc(Cl)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2n1C 587551634 HUWYISLUXADCSD-KNQAVFIVSA-N 464.861 4.422 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587680513 HNHGCKPJQTZAES-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF Cc1oc2nc(Br)nn2c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587681410 KXUGFODHVQZHMY-GYKQLYQFSA-N 458.129 4.093 0 1 JIAF CCOC(=O)/C(=C/N(C)C)[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587756555 REGQKAMQYSARAY-NSCLCNMESA-N 461.375 4.375 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)[C@H](CN1CCOCC1)CC2 587775714 UCPJJIHPVHZDCJ-DZQNVJDRSA-N 490.461 4.460 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(n2)OCCN3C(=O)C(C)(C)C)N1 587775780 UZTXHEVZXKUMDN-HXPMCKFVSA-N 462.363 4.378 0 1 JIAF O=C(O)c1csc([C@H]2CC[C@H]3[C@H](C[C@@H](O)[C@@H]3COc3ccc(OC(F)(F)F)cc3)O2)n1 653878884 ZJLIRBKMPABHHW-HSMRXVHUSA-N 459.442 4.036 0 1 JIAF CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962668359 OCJXYOFKEOVOLX-LXEIEBNOSA-N 458.558 4.286 0 1 JIAF COc1ccc2c(c1OC)[C@@](CC(C)=O)(c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963154793 MMVINMGFKBEXIV-HHHXNRCGSA-N 462.521 4.346 0 1 JIAF Cc1cc2c(cc1O)[C@](/C=C1\Nc3ccccc3NC1=O)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963548356 FINOFIOMDZGJKX-XFIRHOODSA-N 475.932 4.145 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cc(I)c1OC 963636143 PWGYIJWRUNQPHC-ODXCJYRJSA-N 483.346 4.339 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(-c5cccc(Cl)c5)co4)C[C@@H]3C2)c1 1772587979 HPAIZJXOBPTMJW-KDURUIRLSA-N 474.952 4.093 0 1 JIAF O=C1NCc2ncc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc21 1857564925 YYHMCNBPIRZVIV-UHFFFAOYSA-N 484.509 4.195 0 1 JIAF CCOC(=O)c1cn([C@H](c2ccccc2)c2cc3cc(Br)ccc3nc2OC)nn1 1857600119 NKDLMOSISFTSHM-HXUWFJFHSA-N 467.323 4.412 0 1 JIAF CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(OC)cc(C)nc2O)c1C)C1CCOCC1 1857632851 OGEGKWSUMBNLJE-UHFFFAOYSA-N 467.566 4.403 0 1 JIAF O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1 1857650393 MKNLGRDWBBCEHS-JOCHJYFZSA-N 489.645 4.082 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccc(OC)c(OC)c4)nn3)cc2)c1C(F)(F)F 1857745363 WATHKPRLCBWMFR-UHFFFAOYSA-N 487.438 4.333 0 1 JIAF CC1=C[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356388399 CYGVLAXVKZFCNE-FBLLAGFSSA-N 487.641 4.402 0 1 JIAF CC(=O)OCC=C(C)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)C[C@@H](O)C[C@@]2(C)COC(=O)CCC(=O)O 2356643526 VUCSNLWVUZEZFP-MKLAZCRDSA-N 464.599 4.434 0 1 JIAF COc1c(C)c(OC[C@@H]2[C@](C)(O)CC[C@@H]3C(C)(C)CCC[C@]32C)c(C=O)c2c1C(=O)O[C@H]2O 2356831558 JQJFBXCDIYEGAU-ITTABKINSA-N 460.567 4.350 0 1 JIAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)c1cc(Cl)cc(Cl)c1 72140882 KUJXUGQASSDLJW-PXAUIPFGSA-N 486.399 4.442 0 3 JIAF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(Cc3ncc[nH]3)C2=O)c1 605806 MDZMEVFYQVYKPS-VWLOTQADSA-N 464.529 4.250 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153961 TYXMSELDBLVYGO-FBQMUFCQSA-N 471.557 4.067 0 1 JIAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)N[C@H](C)c4cc(OC)ccc4OC)c32)cc1 9115945 HLRLIERTIYLYGL-GOSISDBHSA-N 488.588 4.261 0 1 JIAF N=C(N)c1ccc(-c2csc(NC3CCN([C@H](C(=O)O)c4ccccc4Cl)CC3)n2)cc1 13765830 LKSWAZHDIUUOKT-FQEVSTJZSA-N 469.998 4.450 0 1 JIAF COc1ccc(OP(=O)(Oc2ccc(OC)cc2)[C@H]2CCCN2C(=O)[C@@H]2CCCN2)cc1 13795493 SHIONCUNFVZZAI-VXKWHMMOSA-N 460.467 4.055 0 1 JIAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CN(C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 25965969 PUZNPKYWTAXHCD-AJTFRIOCSA-N 498.645 4.306 0 1 JIAF CCN1CCN(CCN2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 26667669 SFPIUNVSVANBEJ-NOZRDPDXSA-N 471.020 4.431 0 1 JIAF CCC(C)(C)C(=O)O[C@H]1[C@H]([C@H](C)O)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 27213482 UAZAZQMZBSKATJ-ORWIFIKUSA-N 462.627 4.193 0 1 JIAF CO[C@@]1(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)CCCO1 28460000 YLWINFUXBVANOJ-NRFANRHFSA-N 477.380 4.315 0 1 JIAF COc1cc(F)c2ccc(NC3CCN(CC4=C[C@@H]5CCC[C@H](C4)N5C(C)=O)CC3)nc2c1 29129317 YVUGHJSCFKMRDF-LEWJYISDSA-N 452.574 4.359 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc(Cl)cc2)n2nccc2N1 40394659 QUISXKDIKMCVLP-HSZRJFAPSA-N 451.933 4.313 0 1 JIAF Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2c(N)noc2c1 40975685 BGLPZSPBYFJHQQ-UHFFFAOYSA-N 455.562 4.385 0 1 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553281 QXVLJJMJLQPOCO-JANYQERESA-N 456.652 4.484 0 1 JIAF biogenic CNC(=O)c1ccc2nc(C3CC3)n(CC3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)c2c1 45194448 WMHAHTOXAGWXGD-UHFFFAOYSA-N 487.025 4.028 0 1 JIAF CC[C@@H](c1nc2ccoc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 72119842 FKLCYYODCNYXKB-QHCPKHFHSA-N 458.562 4.289 0 1 JIAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccn1)N(CCCN)C(=O)c1ccc(C)cc1 72142328 WKOKWBNKOMFALB-JOCHJYFZSA-N 475.618 4.152 0 1 JIAF CC(C)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN(C)C 82070380 HISYWGWXAIXYDG-MRXNPFEDSA-N 495.420 4.238 0 1 JIAF O=C(CNC(=O)c1coc(-c2ccc3ccccc3c2)n1)NC1CCN(Cc2ccccc2)CC1 82084904 LLXDQUCCDKYMSK-UHFFFAOYSA-N 468.557 4.005 0 1 JIAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3ccccc3F)n2)cc1OC 82151727 HDLHGQZOCORDRO-UHFFFAOYSA-N 464.541 4.215 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(OC)c(OC)c2)cs1 82195005 VXGHQQYQONFNKN-KPFFTGBYSA-N 461.628 4.100 0 1 JIAF c1cnc(-c2nc3ccc(C4=NCCN4)cc3s2)c(-c2nc3ccc(C4=NCCN4)cc3s2)c1 84652418 SNAXCZQDXNWMJO-UHFFFAOYSA-N 481.610 4.335 0 1 JIAF COc1ccc2sc(CNc3nncc(-c4c(C)cc(NCCN(C)C)cc4C)n3)nc2c1 95583670 FYNHZCLHYYFZCO-UHFFFAOYSA-N 463.611 4.359 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H](CO)N3C)cc1 95600133 GNSHHRJMKAZSTL-ZSQFBXSQSA-N 482.577 4.064 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95855364 VYDAAMPIABWJJO-HKARXFIJSA-N 494.463 4.412 0 1 JIAF COc1ccc([C@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@@H](C)C(=O)N2)c(OC)c1 100086454 PLLQGFFROYVUEK-YKPJCMSXSA-N 452.551 4.139 0 1 JIAF COc1cc(-c2cc3ncccc3c(NCc3ccc(=O)[nH]c3)n2)ccc1OC1CCOCC1 114019454 KJSCZXKUSIYBSE-UHFFFAOYSA-N 458.518 4.164 0 1 JIAF O=S(=O)(NCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1 114601359 UBEFEBGEUSHFSH-UHFFFAOYSA-N 453.539 4.278 0 1 JIAF N[C@H]1C[C@@H](CO)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1 118512632 JEYMTHFRFGDBSF-AEFFLSMTSA-N 461.516 4.465 0 1 JIAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)OCc1cnccn1)CC2 144176093 SBFKMMRLNOMFMF-UHFFFAOYSA-N 465.481 4.003 0 1 JIAF CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCS(=O)CC4)c3)n[nH]c2C1 144184516 TVHDLBOMEGOWNE-SINBQTRASA-N 465.623 4.122 0 1 JIAF CN(C)CCN(C)c1ccc(C(=O)Nc2n[nH]c3cc(OCCOCc4ccccc4)ccc23)cc1 144267029 JTAKXJMETQCWIZ-UHFFFAOYSA-N 487.604 4.409 0 1 JIAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@@H]1N2CCCF 169983092 YHZWOGFAVDUPFY-LSOXCSOVSA-N 496.255 4.480 0 1 JIAF CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](C(=O)Nc1nccs1)C(C)(C)SC)N(O)C=O 206830340 ZTPMCSZXZHXGBS-QYZOEREBSA-N 498.715 4.311 0 1 JIAF Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(Cl)c([C@]2(C(F)F)N=C(N)O[C@H]3C[C@H]32)c1 226081439 VTAUITWZZNYEHW-VQZRKKFQSA-N 472.826 4.091 0 1 JIAF CC(C)(O)[C@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 255275281 WENNXORDXYGDTP-XVULRQFNSA-N 490.725 4.437 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299883012 QQSCYISAOSILJO-BFSXTAQGSA-N 490.644 4.429 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 299886265 WWWIPNYZWVQNOC-ZDXQCDESSA-N 461.949 4.370 0 1 JIAF Cc1c(Br)cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1C 586945385 HIXVMLSWJYPSCX-HNNXBMFYSA-N 464.385 4.067 0 1 JIAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330181 MYCBHAMQTQTESI-ZCYXCYJUSA-N 450.409 4.378 0 1 JIAF C[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369030 CJSWFHQSMMIKPL-RBBKRZOGSA-N 461.898 4.106 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587369151 CXZARKXVURIOQJ-NOZRDPDXSA-N 469.534 4.494 0 1 JIAF COc1cc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC 587589814 AMQWVIUYLXIHRA-NVQXNPDNSA-N 480.469 4.140 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587702247 OSFGOXNSYPMWRV-GIPWTMENSA-N 454.723 4.152 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](NC(=O)C(F)(F)F)c3ccccc32)N1 587711684 XXLFQNHHEWNUPE-CYKIYJRWSA-N 457.265 4.489 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCN1CCOCC1 587775436 SETVLGDXLSQDOY-GYCJOSAFSA-N 493.417 4.322 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)cc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587808582 NYZHBLLXSOTUCZ-XMHCIUCPSA-N 466.347 4.336 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cnn(Cc2ccccc2)c1N 587867082 VFCMKELYMDPTRV-UHFFFAOYSA-N 455.440 4.483 0 1 JIAF COc1ccccc1CNC(=O)C(C)(C)n1cc(-c2ccc(OCCN3CCCC3)cc2)cn1 618008048 HNGKHBZDHDNHEW-UHFFFAOYSA-N 462.594 4.085 0 1 JIAF CC(=O)C[C@@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)c2ccsc2CCN1Cc1cccn1C 962397688 LMCCSMSKQWPQPK-AREMUKBSSA-N 480.586 4.218 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc(CN3CCSCC3)cc2)(C2CC2)N1 962958789 CTTZLMQGIREUAN-RDPSFJRHSA-N 478.992 4.420 0 1 JIAF COc1ccc2c(c1OC)[C@@](C[C@H](C)N)(c1ccc(F)cc1)N(C(=O)c1ccccc1N)CC2 963133967 AGIOWSSMNVXIRM-CBZJRKILSA-N 463.553 4.105 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(C[C@@H]3CCC[C@H](C2)N3C(=O)OCc2ccccc2)N1 963229320 KBTRXPCFHMHSGE-SKCKIANSSA-N 471.557 4.383 0 1 JIAF CCO[C@H]1C[C@]2(c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)C12CCOCC2 963446341 JZOYKAHLPNXNGB-LXWOLXCRSA-N 474.557 4.121 0 1 JIAF C[C@H](NC(=O)C1CC1)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@@H](O)C2)cc1 1772584971 LEVAWBGDUZEKER-FBOFTVOISA-N 456.533 4.357 0 1 JIAF CN1CC[C@H](n2cnc3ccc(-c4cccc(OC[C@@H](O)CN5CCc6ccccc6C5)c4)cc32)C1 1772603019 NLYZVVRPHVZTST-SVBPBHIXSA-N 482.628 4.378 0 1 JIAF Cn1nnc(-c2ccc3c4c(NCCc5ccc(O)cc5)nc(Cc5ccccc5)[nH]c-4nc3c2)n1 1857560879 SAUDWCLMKGDYIW-UHFFFAOYSA-N 476.544 4.204 0 1 JIAF Cc1cc(C)n(-c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)n1 1857567079 QTOOSAJCYGOOEA-UHFFFAOYSA-N 454.962 4.096 0 1 JIAF Cc1cccnc1NC(=O)CNC(=O)[C@H](C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1 1857635088 VAZCDQZLZBPBPV-OAHLLOKOSA-N 457.456 4.406 0 1 JIAF CCOC(=O)[C@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccc(OC)cc3)c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c2ccc(Br)cc2)C(=S)N[C@H]1c1cccc(OC)c1 199728250 DPOOWCNGVYETRZ-IBGZPJMESA-N 461.381 4.336 0 3 JIAF COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C 203461972 JDKXNSSOQHAHJY-HWXBPFMRSA-N 498.620 4.052 0 3 JIAF O=C(O)CCc1ccccc1C[C@@H]1COCO[C@@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1 4635490 HCEWBDHVSXMPDT-YKSBVNFPSA-N 498.963 4.222 0 1 JIAF COc1ccc(C2=C(C(=O)O)[C@H](c3ccc4c(c3)OCO4)Oc3ccc(O[C@@H](C)CO)cc32)cc1 13473386 RWKYOAIDAXDHKV-HAWMADMCSA-N 476.481 4.204 0 1 JIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)c1 26772063 UXESKHYWWLQBOS-SHQCIBLASA-N 451.526 4.062 0 1 JIAF biogenic Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12 26833870 DYRRBMLFLLRLKB-UHFFFAOYSA-N 451.571 4.226 0 1 JIAF O=C(S[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(Br)cc1)c1ccccc1 27309751 JQTULICRTAABED-ROUUACIJSA-N 490.375 4.040 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@@H]1O 33834001 GXFKYAQDKJGESG-STXOFSQISA-N 488.709 4.262 0 1 JIAF biogenic CC(C)(Oc1ccccc1S(C)(=O)=O)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242504 KPGQJOKTAACSPX-PMPBWVOASA-N 489.590 4.184 0 1 JIAF N[C@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl)COP(=O)(O)O 49066713 GBCJASGKMQEDNP-DEOSSOPVSA-N 491.908 4.318 0 1 JIAF CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(Cl)cn1 68198686 TULDQRGKIWKKNV-SFHVURJKSA-N 487.347 4.328 0 1 JIAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82218758 PTJAWVCOPWPBCS-QLCOJLISSA-N 492.660 4.464 0 1 JIAF CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNc1n[nH]c2ccc(C(F)(F)F)cc12 84596765 UEHKODKHLIDMNG-VXKWHMMOSA-N 491.558 4.046 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H]1C 95687160 AQOBRPZTVRCQJR-HHJKRLRDSA-N 485.600 4.294 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2OC[C@@H](C)NC[C@@H]1C 95688172 VSNOTZHHPOMKDC-DMPWYTOCSA-N 474.989 4.078 0 1 JIAF Cc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)ccc1Cl 96284532 NDGAPVGEKVUWKK-UHFFFAOYSA-N 472.980 4.318 0 1 JIAF CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](c2cccs2)N(CCC(C)(C)C)C1=O 100425002 WGLOQBDHZKKJOL-IBGZPJMESA-N 474.604 4.470 0 1 JIAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1cc(Cl)ccc1C)C(=O)NCc1ccco1 136316289 WIFYKICRXSXCDI-KRWDZBQOSA-N 470.986 4.400 0 1 JIAF COCc1cnc(C2=CCN(C(=O)Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC2)c(Cl)c1 141062169 CPJIDHHARLQJCX-UHFFFAOYSA-N 489.903 4.496 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3ccc(OC(F)(F)F)cc3)C2)n1C 147394959 SRVOWVHRVJSZKO-KKSFZXQISA-N 479.528 4.433 0 1 JIAF CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169297627 SUJOJAVRSNWKMQ-RQKIBSNQSA-N 462.933 4.166 0 1 JIAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OCC(F)F)c12 169686607 XKVGAZVSAQFMNW-UHFFFAOYSA-N 467.517 4.208 0 1 JIAF COc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(F)c3C)n2)c(-n2nccn2)cc1Cl 218108701 DCCVKITYDJJUIE-KRWDZBQOSA-N 468.876 4.014 0 1 JIAF COCCn1c(-c2ccc(Nc3ncc4ccnc(NCC(C)(C)OC)c4n3)c(OC)c2)cnc1C 224118118 JZONEWLOLQZZRU-UHFFFAOYSA-N 491.596 4.432 0 1 JIAF O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(OC(F)(F)F)cc1 299818572 ADHOGOCWYMYMBV-IBGZPJMESA-N 465.472 4.383 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C 299872592 IYGKIJUHLXBVCF-GBYXMQGLSA-N 484.589 4.353 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299883014 QQSCYISAOSILJO-MXUJFKFASA-N 490.644 4.429 0 1 JIAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@H](C(=O)c2cccs2)S3)cc(OC)c1OC 473169293 NABJQBRXVYFMSG-FXAWDEMLSA-N 484.559 4.267 0 1 JIAF Ic1cnc2[nH]c(-c3csc(Nc4cccc5ncccc45)n3)nc2c1 587017041 HNODVRYAVFORCP-UHFFFAOYSA-N 470.299 4.978 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3ccnc(Br)c3[nH]2)[C@H]1c1ccccc1Cl 587060698 CPXFUABBJCKGMA-SCLBCKFNSA-N 463.763 4.468 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c12 587138228 DAOJRUBURBBKAQ-UHFFFAOYSA-N 457.458 4.124 0 1 JIAF N[C@]1(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)C[C@H]1c1ccccc1F 587154228 MUXFDUGRZOZIAI-HTAPYJJXSA-N 456.930 4.498 0 1 JIAF CCOC(=O)C[C@]1(C2CCN(C(=O)OCc3ccccc3)CC2)CC(=O)c2cc(C)cc(N)c2O1 587394764 IUPLMPRSYWHTDD-MHZLTWQESA-N 480.561 4.283 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)N1CCN(c3ccccc3)CC1)(c1cn(C)c3ccccc13)O2 587402141 ZBNSUBJBPXOUIP-PMERELPUSA-N 494.595 4.278 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(O)cc1I 587570628 OSJVFNHTYOMJGF-YLJYHZDGSA-N 460.223 4.405 0 1 JIAF CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583102 QEMWLTQZOXUYFX-AZGTXSFQSA-N 466.534 4.179 0 1 JIAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587589589 VTTLYYYUTVGXCK-PMZDYUJOSA-N 483.517 4.055 0 1 JIAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)(F)Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587706402 PVSZFVZZHCOMOO-XLFHBGCDSA-N 464.713 4.464 0 1 JIAF CC(=O)N(C)c1cccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587740412 JTZZEZDVAFEUGF-YDORHEMQSA-N 460.391 4.424 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763434 ZAXAGRINFVIVMN-BIFSNJIPSA-N 461.375 4.407 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)NC(C)(C)C)cn1 587866541 MUQFKOBVJMEFGM-UHFFFAOYSA-N 468.501 4.429 0 1 JIAF CN1CCN(CCCN2C[C@@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1 653873509 SCVCWMQNRRGOPX-RLQUZOAZSA-N 460.710 4.218 0 1 JIAF CCn1nc(CC[C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c2ccccc21 963153462 VXODLEHHPQVILM-MOPGFXCFSA-N 456.568 4.433 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(c4cccs4)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cc2[nH]1 963228960 PFXQQTQTYRYADB-HFZDXXHNSA-N 499.552 4.242 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963230079 LIGWDZCDMWIFEP-GLYQVZKVSA-N 461.562 4.258 0 1 JIAF CC(C)CC[C@H]1CCC[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963663502 ARCSWXKQVSCADT-ARWJCPSXSA-N 464.606 4.232 0 1 JIAF N=C(N)c1ccc(COc2ccc3cc(C[C@H](NC(=O)c4cccc(F)c4)C(=O)O)ccc3c2)cc1 1772570831 LCBWMYRZGKXJAD-VWLOTQADSA-N 485.515 4.268 0 1 JIAF CC(C)Nc1ncc2c(n1)CN(C(=O)NC[C@H](c1ccc(C(F)(F)F)c(F)c1)N1CCCC1)CC2 1772633993 RYAYAEZZCPLWCZ-OAQYLSRUSA-N 494.537 4.360 0 1 JIAF C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)c2cnccc21 1772640023 KULCYZOAYJNEOC-OAHLLOKOSA-N 482.462 4.416 0 1 JIAF CCCc1c(-c2nc(-c3ccc([C@@H](O)CN4CC[C@@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1 1857542741 FTIRVEBTARAWRH-IRLDBZIGSA-N 488.544 4.451 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)oc1Cl 1857564837 CZIVUSJISIAXJB-BDJLRTHQSA-N 455.292 4.141 0 1 JIAF CN(C)c1ccc(NC(=S)N2CCc3c(c(COc4cc(F)cc(F)c4)nn3C)C2)cc1 1857597598 IKWLOHGCSBHLAL-UHFFFAOYSA-N 457.550 4.098 0 1 JIAF O=C(Nc1sc2c(c1C(=O)N1CCN(c3ccccn3)CC1)CCCCC2)c1ccccc1O 1857754725 UJPPHCHENQPEGX-UHFFFAOYSA-N 476.602 4.332 0 1 JIAF CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1 36386501 RZEDLDGGRXTHGO-HULNYRCFSA-N 458.624 4.042 0 3 JIAF Cc1ccc(C(=O)NCC2CCN(C(=N)N)CC2)cc1OCCc1ccc(Cl)cc1Cl 595117 ZIIZEJMMSHEFJI-UHFFFAOYSA-N 463.409 4.259 0 1 JIAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC 774947 CVNYPAIQKGXOQB-ROUUACIJSA-N 470.497 4.207 0 1 JIAF CC(C)[C@@H](C(=O)N[C@H](C)CCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2127874 VDXCFDIKQJORJH-AZVHLAMKSA-N 486.616 4.366 0 1 JIAF biogenic CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCN(CC)CC 4152500 UZCJDIOCAUAZSV-FYYLOGMGSA-N 461.965 4.428 0 1 JIAF C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccnn2[C@H](C)C2CC2)c1 9124889 PAUWKCDHMKMHII-GOSISDBHSA-N 450.564 4.488 0 1 JIAF COc1ccc([C@H]2[C@H](C(=O)N(C)c3ccc(OC)cc3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 9776678 VFWASAJQZLHPOR-FTJBHMTQSA-N 490.556 4.295 0 1 JIAF Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 11752860 LYXSFLCWFCQCPE-WNBHKESASA-N 481.662 4.110 0 1 JIAF CCCCc1nc(-c2ccc(C)n[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742409 URCNEAPQJVXXBJ-UHFFFAOYSA-N 466.549 4.125 0 1 JIAF CCc1ccc([C@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1CC 26830493 OWEBPOZOUHRVAW-IGKIAQTJSA-N 482.646 4.496 0 1 JIAF COc1cc(/C=C2\SC(=O)NC2=O)ccc1OC[C@@H]1COc2ccc(Br)cc2O1 28714338 GPJOWCIHEXMIKL-OABKPEDSSA-N 478.320 4.000 0 1 JIAF COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1 28862591 AFELYHYFSKPYJC-UHFFFAOYSA-N 459.893 4.232 0 1 JIAF COc1cc(C)cc2c1[C@H](C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(C)cc1CC2 29546134 IXEHOZJOSFIOCD-NDEPHWFRSA-N 471.601 4.052 0 1 JIAF CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC=CC3)c(Cc3ccccc3C(F)(F)F)sc21 33820132 JJLFUNORNMJNSV-UHFFFAOYSA-N 491.535 4.039 0 1 JIAF CCN(CC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1C)C(=O)Nc1ccc(Br)cc1 45301589 NAHRWSFCFZKMPB-OAHLLOKOSA-N 490.398 4.466 0 1 JIAF Cc1cc2c(CNCCCn3ccnc3)c3c(nc2cc1F)-c1cc2ccccc2c(=O)n1C3 58541468 IYKMCWKRKRBVRA-UHFFFAOYSA-N 453.521 4.402 0 1 JIAF CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60326640 YYYUBLPWJUJOSR-CYBMUJFWSA-N 491.507 4.066 0 1 JIAF Oc1ccc(OC[C@@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 64540770 AXDLDTSPXTUODG-NRFANRHFSA-N 476.602 4.062 0 1 JIAF CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085748 PHSVLOGXQKVZLD-UHFFFAOYSA-N 482.584 4.348 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccccc1 82133011 OZUAJZXEJSRWQC-OYRHEFFESA-N 454.615 4.141 0 1 JIAF COCCn1c(-c2cc(Br)c(O)c(Br)c2)nc2c(NCC(C)C)ncnc21 82177869 HTXMUQNIIAUXGU-UHFFFAOYSA-N 499.207 4.438 0 1 JIAF CSc1ccccc1Nc1nc(N(C)CC2CCNCC2)nc2c(NCC3CC3)ncnc12 84668866 MCTSZZZMNZBLBL-UHFFFAOYSA-N 464.643 4.143 0 1 JIAF Cc1c(Oc2ccc(-n3cncn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C 95597316 WEPVJCFKSJZVKD-UHFFFAOYSA-N 489.580 4.277 0 1 JIAF O=C(Cc1cccnc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95873613 PMMZXIZMKPITAD-SZKJIOOVSA-N 467.613 4.246 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95875287 PCAKQQXPEFUFIK-ZNZIZOMTSA-N 478.543 4.483 0 1 JIAF O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)(O)O)[C@@H]2CCCN2[C@@H]1c1ccc2ccccc2c1 103232071 KYRFXCZAOWHNCK-ZFFYZDHPSA-N 480.501 4.017 0 1 JIAF COc1cccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)C[C@H](Cc2ccccc2)N3)c1 105235999 ZPRRMXOVUDLKBE-QHCPKHFHSA-N 474.605 4.248 0 1 JIAF CC1(C)c2cc(C(=O)N3CCN(C(C)(C)C)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114800478 RWIMWRXXOUNMRA-UHFFFAOYSA-N 454.574 4.466 0 1 JIAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CCO)C[C@H](O)[C@H]3O)[C@@H]2C)CC=C1C 138715816 VFCJPRUCQMLUKU-KJRSOSGQSA-N 460.655 4.339 0 1 JIAF CC(C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1)C(=O)O 145524485 LAESNSGCGYEIST-ICSRJNTNSA-N 453.520 4.236 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168398291 ZWDSBPCJRUSQMP-CIAFKFPVSA-N 491.554 4.344 0 1 JIAF C[C@H](NC(=O)C1CC1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709503 YIQOQZFOLTZMCV-BPXKWBHBSA-N 457.521 4.361 0 1 JIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)(F)C4)n3)cc2)c1=O 169729179 JEMBAJQAMNUHLR-UHFFFAOYSA-N 474.527 4.492 0 1 JIAF CN1CC[C@@H](c2ccccc2)[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5c(c4)CCO5)c3c2)C1 199802855 VEPXAHSDPICRRR-WIOPSUGQSA-N 452.558 4.383 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O 255197442 AYDKOFQQBHRXEW-SQNAMZIKSA-N 490.725 4.054 0 1 JIAF Cc1nccc2[nH]c(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)nc12 586927465 YNQFASGAIZFODK-UHFFFAOYSA-N 456.568 4.107 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccc2c(c1)OCCO2 586950589 ZODMKBIOQKFUSN-UHFFFAOYSA-N 479.411 4.358 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2c(O)nc(O)nc2[nH]1 587056196 KKCVBJIVEDMKKJ-ONGXEEELSA-N 482.324 4.200 0 1 JIAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342403 DWDLLNJZGUXNRE-SHMADWIESA-N 468.525 4.325 0 1 JIAF NS(=O)(=O)c1cc([C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1Cl 587369926 RQGQKUYFGGOXEA-UPVQGACJSA-N 487.936 4.497 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(OC)cc1 587480944 LQIHCHBRGKZYRG-RRPNLBNLSA-N 476.481 4.485 0 1 JIAF CN(C)/C=C\[C@]1(c2cccc(Br)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539276 DXOYLIXWCNUWHZ-IDKADGQJSA-N 467.319 4.482 0 1 JIAF Cn1c(CO)cnc1SC[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567756 BXUHTPPIPSNHJK-ATIYNZHBSA-N 492.528 4.407 0 1 JIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCOC(C)=O 587595224 KGBBXHJFIACSAC-RDGATRHJSA-N 450.443 4.046 0 1 JIAF CCO[C@@H]1C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@]12CCCN(C(=O)C(F)(F)F)C2 587712028 ZIOJOGSSLXZKIB-DDAIWRKXSA-N 493.339 4.298 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(OC(F)F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587722009 XKIBYLFBBBMPMW-WSVYEEACSA-N 486.284 4.365 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807000 LDWBAZMEXRARGJ-ZAMGYDSWSA-N 496.373 4.345 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3CCC(OC[C@@H](C)OC)CC3)[nH]c2c1 587951577 HIMCMPDZNJPPMA-WWDZGPRUSA-N 473.595 4.450 0 1 JIAF O=C(O)CCCCCCCCCCCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587957281 JTRYCBKZASXPPQ-UHFFFAOYSA-N 486.657 4.231 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(C[C@@H]3CCC[C@H](C2)N3C(=O)OCc2ccccc2)N1 963229324 KBTRXPCFHMHSGE-YDMDZLQHSA-N 471.557 4.383 0 1 JIAF CCCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963420594 XJQRTHBAMIXEDH-OUTSHDOLSA-N 479.536 4.320 0 1 JIAF CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@@H]3CCc4nnc(C(C)C)n4C3)ncnc21 1857540511 JSEBJSXSWSGRJV-CQSZACIVSA-N 471.491 4.069 0 1 JIAF CCc1nc(-c2cc(C)c(OCC[C@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)c(C)c2)no1 1857541688 PYCNFINBGSPIGZ-QGZVFWFLSA-N 478.597 4.461 0 1 JIAF COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1 1857569014 PPKNTGHPZNLOFG-UHFFFAOYSA-N 486.855 4.310 0 1 JIAF COC(=O)c1cnn2c1C[C@]1(C(C)=O)[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)C2 1857620617 ULEGKXUKBBRPTH-QFIVOZHASA-N 466.622 4.351 0 1 JIAF CC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C 2356338193 PLZPNDBFLGCZTJ-PSJFOJRHSA-N 476.610 4.249 0 1 JIAF CC(=O)OCC=C(CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@H](C)C(=O)[C@@H](OC(C)=O)C[C@@H]21)COC(C)=O 2356429173 MTWFPXOBKQPJJZ-NTXRKOJRSA-N 464.599 4.419 0 1 JIAF COC(=Cc1ccc(O)cc1)C(=O)NC=Cc1cc(Br)c(O)c(Br)c1 2356499431 DIAAHMADUFVQJZ-UHFFFAOYSA-N 469.129 4.397 0 1 JIAF COC(=O)CC[C@H](C)[C@@H]1C[C@H](O)[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 2356809287 APIDJSKOQBTKGH-VWSLFFCQSA-N 474.638 4.159 0 1 JIAF CC(C)=CCCC(C)=CCC[C@H](C)C=CC(=O)NCCC1=CN(CCCNC(=N)N)[CH]N1C 2356841615 STGAMADTNKEPHH-QHCPKHFHSA-N 457.687 4.239 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@@H](CC(=O)NCCc2ccccn2)C1 61923431 HCIDWYOOWKKNSM-HSZRJFAPSA-N 480.653 4.012 0 3 JIAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 773047 YSUOXRRNPPMNPA-BDYUSTAISA-N 491.563 4.360 0 1 JIAF CCC(C)(C)C(=O)O[C@H]1[C@H]([C@H](C)O)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 3925241 UAZAZQMZBSKATJ-PZSNKQCOSA-N 462.627 4.193 0 1 JIAF O=C(c1cccnc1)N1N=C(c2ccc3c(c2)OCO3)C[C@@]1(O)c1cc(F)c(Cl)cc1Cl 6040663 YMEYAESYAHIGRC-JOCHJYFZSA-N 474.275 4.352 0 1 JIAF CCCOc1ccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 13558941 FOQDBYFSJXIQSE-QFIPXVFZSA-N 482.621 4.424 0 1 JIAF CNC(=O)[C@@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1 26272893 HHYYEIOCNVJDLA-TUSQITKMSA-N 453.627 4.463 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3C[C@@H]4C=C[C@H]3C4)cc2)cc1 38156538 QRYNIQQRBVXXSN-PLMTUMEDSA-N 461.591 4.003 0 1 JIAF Cc1nc2c(I)c(Cl)c(Cl)c(I)c2[nH]1 45347709 DCUIEJOZIYFYQE-UHFFFAOYSA-N 452.848 4.387 0 1 JIAF CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)[C@@H](C)c3ccccc3)cc2)cc1 66139622 CKEGVSPTCSUSKI-NRFANRHFSA-N 479.646 4.150 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@H](C)[C@H](C)[C@H]2OC(C)=O 71294590 PPTXQFNYNVVYPV-HBJRXTQZSA-N 474.506 4.040 0 1 JIAF in-vitro CC(=O)NCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(-c3ccccc3)cc2)n1 82159356 RSQYKPHGGGUTLJ-BGYRXZFFSA-N 471.605 4.477 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)CCc1ccccc1)CC(C)(C)O2 82172168 OBVXXCBGODCREW-ZCYQVOJMSA-N 496.648 4.287 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CCN2CCCCC2)cc1 82190153 KRLAWGPHYSBHSW-UHFFFAOYSA-N 476.606 4.439 0 1 JIAF CCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccccc1OCC 82214182 BILJWSWLVADQSR-LJAHQNNKSA-N 480.605 4.210 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@H]32)cc1 95878311 DCJAKCJIDUJEPP-BYXVTNLJSA-N 482.577 4.064 0 1 JIAF O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)[nH]cnc2cc1F 95920932 ZPEMEBKNEHMBJS-UHFFFAOYSA-N 488.406 4.004 0 1 JIAF in-vitro CCOC(=O)c1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)ncc2Cl)c1 96272916 ANMMEXVLDZGIOZ-UHFFFAOYSA-N 481.984 4.478 0 1 JIAF CC1=C(C(=O)Nc2nc(C)cs2)C(c2cccc(C)n2)C(C(=O)Nc2nc(C)cs2)=C(C)N1 96940462 YHJNEFGJVPJJMG-UHFFFAOYSA-N 480.619 4.432 0 1 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@]1(C)C2=O 105158697 DNFJSIPZGYBGON-WKOAZJQVSA-N 468.546 4.364 0 1 JIAF biogenic,in-vitro CC(=O)Nc1cc(-n2cccc2)cc(-n2cnc3cc(-c4cn(CCC(C)(C)O)nn4)ccc32)c1 145715372 HKMYULHLVBQSEW-UHFFFAOYSA-N 469.549 4.194 0 1 JIAF O=C(OCCF)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF 169371183 JFMYYNPBZLJDKB-BSDSXHPESA-N 463.306 4.100 0 1 JIAF C[S@@](=O)(CCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC(=O)C(F)(F)F 204938282 LAXOPSMOSMZQRO-JGCGQSQUSA-N 466.441 4.098 0 1 JIAF Cc1nc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1 218232754 HLHUIGPXIQCWLI-HWWQOWPSSA-N 461.881 4.112 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299884535 TYXMSELDBLVYGO-CMTYHFORSA-N 471.557 4.067 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1C=O 586968297 PVGQPNLHWHLTAF-UHFFFAOYSA-N 476.967 4.121 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3cc(Br)cc(C)c3[nH]2)cc1OC 586975043 JHJFQVGKGCZZMR-OAHLLOKOSA-N 455.150 4.462 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3csc4c3CCOC4)nc1-2 587031558 ISQMBRRABTWWAQ-UHFFFAOYSA-N 498.547 4.287 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(S(=O)(=O)CC)ccc4[nH]3)cc2)c1C(F)(F)F 587114540 DSUYYGPKCRWRIZ-UHFFFAOYSA-N 492.479 4.405 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(Br)c(F)c2[nH]1 587183745 IHIHZLGEVCOSLD-NSHDSACASA-N 460.088 4.312 0 1 JIAF COc1cc(CC(=O)O)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587346946 CRQWMBXLYWOPJB-AHWVRZQESA-N 466.461 4.450 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Br)cc1SCCS(C)(=O)=O)O2 587410408 SNDYTJNNYDIHGX-QGZVFWFLSA-N 470.410 4.183 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(c1nnn(Cc4ccc(Br)cc4)c1C)[C@@H](C2)C3=O 587420520 XTPOBXCFOILNJO-JTSKRJEESA-N 454.324 4.069 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc1)[C@@H](C2)C3=O 587441324 FSQCCIQOBUTDRC-OFVILXPXSA-N 464.562 4.237 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2cnn(C)c2)N1 587756684 DUQKYCGXYRLBLD-AUJRIZCKSA-N 481.410 4.281 0 1 JIAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cc(C(=O)O)cn1 587759664 LWRFATKNCOKFML-LAJNKCICSA-N 474.330 4.163 0 1 JIAF CCCCN1C(=O)N[C@H](O)[C@H](C2=Nc3ccccc3S[C@H](c3cc(OC)ccc3OC)C2)C1=O 618016759 XHWWMBIKCFRQCP-RJGXRXQPSA-N 483.590 4.300 0 1 JIAF O=S(=O)(c1ccccc1)n1c(-c2cn(CCCc3c[nH]c4ncccc34)nn2)cc2cccnc21 653789010 YZULZZBARCLHJG-UHFFFAOYSA-N 483.557 4.041 0 1 JIAF CCOC(=O)c1ccc(N2CC[C@@H](Nc3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653816981 LIAJZQWFOCZRGE-OAQYLSRUSA-N 453.546 4.483 0 1 JIAF COc1ccc(C[C@@H](C[C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)NC(=O)OC(C)(C)C)cc1 962901822 UACUEPJOTLHLHK-YYWHXJBOSA-N 458.530 4.000 0 1 JIAF COc1ccc2c(c1OC)[C@@](c1ccc(F)cc1)([C@@H]1CCCNC1)N(C(=O)c1ccccc1N)CC2 963156219 OYKKNYWWTKBHSW-ONOMSOESSA-N 489.591 4.367 0 1 JIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963180651 QIOGWXUICQJGGF-JIGPKXGUSA-N 467.871 4.327 0 1 JIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963180654 QIOGWXUICQJGGF-LBUQITIBSA-N 467.871 4.327 0 1 JIAF CS(=O)(=O)c1ccc([C@]2(CCO)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1 1772616368 SFBZRXGHYCXLLK-VWLOTQADSA-N 481.549 4.149 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2CNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3[C@H]2C1 1772643938 IKLMDLSVAJALBK-PXNSSMCTSA-N 475.549 4.275 0 1 JIAF COc1cc(N(Cc2ccc(F)c(Cl)c2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772652073 LBXDHNIMLOJYEX-HUUCEWRRSA-N 450.869 4.342 0 1 JIAF CC1CCN(C(=O)[C@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NC(=O)COc4ccccc4)[C@H](C)[C@H]3[C@H]2O)CC1 2356309187 JOLQLCYXIPZISR-YPUFTAAYSA-N 484.681 4.268 0 1 JIAF COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)cc1OC 771222 ZOQXZSYBRDPDHW-NRFANRHFSA-N 454.567 4.099 0 1 JIAF Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc(NCCO)ncn3)sc2c1 13536645 LOHUYBMOZADKDF-UHFFFAOYSA-N 454.943 4.448 0 1 JIAF COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc45)[C@H](C)C3)cc12 13587197 MAOCCUAKRQNENS-KURKYZTESA-N 493.629 4.498 0 1 JIAF COc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)cc1 13733189 RROZSWAPBMHDGH-KXEZBXAJSA-N 480.586 4.298 0 1 JIAF CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(CC[C@@H](C)c1ccc(C)o1)CC2 14541761 YXJGXSCWLZRFKP-GOSISDBHSA-N 450.583 4.143 0 1 JIAF CCn1c(C(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2)cc2sccc21 20382958 VNMPQWHAKAINML-WMZOPIPTSA-N 467.591 4.224 0 1 JIAF CCN1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 27994069 FMNZYKRFEJMYLF-MHZLTWQESA-N 467.057 4.189 0 1 JIAF O=C(O)C[C@H](CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2 28389894 QVSRFJMJPVOZSA-QFIPXVFZSA-N 493.604 4.378 0 1 JIAF C[C@H]1CN(Cc2ccccc2)[C@H](C)CN1[C@@H](c1cccc(O)c1)c1ccc2c(c1)CN(CC(=O)O)C2 28568834 GRRGEIIPSQHREY-DGIFUFQNSA-N 485.628 4.477 0 1 JIAF COC[C@@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1 35834862 JRFCLGQHXPJZTB-GFCCVEGCSA-N 486.454 4.220 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36184594 DNPFVBRWZDPKJF-RRCVXRRASA-N 499.696 4.066 0 1 JIAF C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1CCCCN1CCOCC1 40422887 YBTFLZMYDPWTKC-UHFFFAOYSA-N 483.975 4.188 0 1 JIAF C[C@H]1O[C@@H](SCCCc2ccc(C(F)(F)C(F)(F)c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 40505994 MQUREFZLPJNJOK-ATUYUNQRSA-N 474.516 4.064 0 1 JIAF CCCCCCc1ccc(C(=O)O[C@@H]2CO[C@@H]3[C@@H](OC(=O)NCc4ccccc4)CO[C@H]23)cc1 45498661 VYFBZKSIVDUXHA-ZFFYZDHPSA-N 467.562 4.427 0 1 JIAF COc1ccc2c(c1)CCC[C@]21CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1 64549080 UYVCLAKGXPJPHJ-XMMPIXPASA-N 453.612 4.249 0 1 JIAF COc1cc(-c2nc3c(NCC(C)C)ncnc3n2CCCCOC(=O)C(F)(F)F)ccc1O 82177831 DLPIUQXPAGGBBO-UHFFFAOYSA-N 481.475 4.161 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198765 NAYBKILULJVYCT-JWNTYJGQSA-N 472.557 4.120 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 82213343 VBIYJSYJTKRAIN-IEFRUKRGSA-N 478.633 4.286 0 1 JIAF COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCCCC3=O)cc2)cc1 84713126 RLJGICGWELKFRR-MHZLTWQESA-N 497.595 4.442 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc(F)cc1)CC31CN(Cc2ccccn2)C1 95796460 JXCOUSRHXUUARO-VWLOTQADSA-N 472.564 4.013 0 1 JIAF O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1cccs1 100286691 UXYXDLIROGTOLG-QZTJIDSGSA-N 455.333 4.057 0 1 JIAF O=C(c1ccc(F)c(Br)c1)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1 144153832 HKYJRJCOESSVCQ-UHFFFAOYSA-N 470.346 4.068 0 1 JIAF O=C(C[C@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 169337976 DRDSZZCLAHXSAE-IJCXDUOSSA-N 454.954 4.103 0 1 JIAF Cc1c(-c2ccccc2)cnn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707705 RZAZQGZIRSQPRG-UHFFFAOYSA-N 479.544 4.449 0 1 JIAF C[C@]1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)Cc1coc2ccccc12 205237570 ISUZQRHOLMJNAG-MUUNZHRXSA-N 487.556 4.341 0 1 JIAF CC(=O)O[C@@H]1[C@@H](Oc2c(O)c(C)cc3c2[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@H](O)[C@H]1O 238744719 HZIKKERDFPWVLN-GGOMRDPESA-N 476.610 4.453 0 1 JIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3c(S)nc(S)nc3[nH]2)c1C 587165565 DEJCZCQVOVBYDL-UHFFFAOYSA-N 457.556 4.266 0 1 JIAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(SC(F)(F)F)cc3[nH]2)c1 587229763 BVALQYHZERSTEC-UHFFFAOYSA-N 466.485 4.122 0 1 JIAF O=C1NCC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)[nH]c21 587324338 QKUNDYXXEYZTSC-AVRDEDQJSA-N 471.282 4.010 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330226 GCYFOOFRWZVEGG-RDGATRHJSA-N 470.399 4.196 0 1 JIAF COC(=O)c1cc2c(nc1N)Oc1ccc(C(C)C)cc1[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587390676 PTVXCEDKUPDZEH-SANMLTNESA-N 459.502 4.479 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(OCC(=O)N(C)C)c(OC)c1)CC2=O 587456449 PBGSGJHAKCZPBV-LJQANCHMSA-N 492.366 4.289 0 1 JIAF CC[C@@H]1[C@H](C(=O)OC)[C@@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587517064 GMBPLBRGGUSBDK-NYUJMHJJSA-N 457.567 4.478 0 1 JIAF C[C@@]1(c2ccc3c(c2)OCCOCCOCCOCCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587534992 HRQMXOIUMNQJRG-NDEPHWFRSA-N 482.573 4.267 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)OC=C2OCc2ccccc2)N1 587830347 DWVZDIBUYUAPKM-WHEQGISXSA-N 460.299 4.375 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cc(Cn3cncn3)c(C)cc1C)N(C(=O)c1ccccc1N)CC2 963150316 VIHKZPPUFBXMDM-MUUNZHRXSA-N 497.599 4.331 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@H]3c4cccc(Br)c4CCN3C)cn2)CC1 963290390 VESAMIIYVPKYOO-QFIPXVFZSA-N 458.400 4.201 0 1 JIAF NS(=O)(=O)c1ccc(Oc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1 1772644998 UIHUZUOXAYYUNK-UHFFFAOYSA-N 482.543 4.011 0 1 JIAF Fc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c(F)c1 1857562339 YTUVTNYLAHMQMH-UHFFFAOYSA-N 474.559 4.344 0 1 JIAF Fc1ccc2c(c1)C[C@@H](N=c1[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@@H]3CCC(F)(F)C3)[nH]1)C2 1857649042 VKNFFJYVRRTAGG-CVEARBPZSA-N 494.443 4.114 0 1 JIAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCO[C@@H]2CN(Cc3ccccc3)C[C@@H](N3CCCC3)[C@H]21 1857762408 QXOWFZHOOCQUMY-DGWZTRNLSA-N 488.459 4.112 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@]2(C)O[C@]3(CC[C@]2(C)[C@H]2CCC=C(C)[C@]12C)COC(=O)C3 2356729462 IVAPBHASSIGEEC-NBTGUNIGSA-N 497.588 4.176 0 1 JIAF CC(=O)O[C@](C)(CO)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@H](O)CC[C@@H]4[C@@H]3CC[C@@]12C 2356805108 ZPKOSITZIQPGAL-QGUBSEQLSA-N 494.713 4.068 0 1 JIAF O=C(NC1CC1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1 13657363 VXZFDXPODGLJEH-PGRDOPGGSA-N 458.352 4.151 0 3 JIAF COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4ccc(S(C)(=O)=O)cc4)cn23)cc1OC 61902547 NFRLWJHBZDHHPR-UHFFFAOYSA-N 465.531 4.047 0 3 JIAF CC(=O)Nc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cn2c(-c3ccc(F)cc3)cnc12 61902698 SKBVMXTVTYIKNJ-UHFFFAOYSA-N 458.493 4.238 0 3 JIAF COc1cc(-n2ccnc2C)ccc1NC(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1 583440 MACXGBZRDGAVDN-UHFFFAOYSA-N 497.437 4.370 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC 4053311 KXYUFGXBWLKPLI-VWNXMTODSA-N 478.520 4.302 0 1 JIAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCN1CCOCC1 13586235 ATNONBYNCIJWFI-UHFFFAOYSA-N 469.586 4.154 0 1 JIAF CCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(C)O[C@@H](C4=CCOC4=O)C[C@@H]3[C@]2(C)CC[C@H]1OC(=O)CC 28955978 KLICJLXPOZXJDE-BZLRCOCYSA-N 462.583 4.125 0 1 JIAF C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)c(N)c3)cc2)cc1 33857915 YHDPSDFWPACUND-UHFFFAOYSA-P 491.599 4.393 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@H]4[C@@H](CN5C[C@@H](C)CC[C@@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12 70454887 LCJGVSFMDQXVDC-KLVGYOOXSA-N 471.682 4.457 0 1 JIAF biogenic,in-vitro CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNC(C)C)cn1 71341970 FIJKEHHUIPTQRA-UGKGYDQZSA-N 461.601 4.149 0 1 JIAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(n2)C=CC(C)(C)O3)C2CCCC2)cc1OC 73224830 MSHAZOHWMOSOLX-UHFFFAOYSA-N 458.580 4.417 0 1 JIAF CN1CCC[C@@H]1COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084698 VQAGFPBORIDGOU-UYAOXDASSA-N 485.631 4.072 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCNCC4)cn3)cc2)no1 95561521 LIFJGDQDPHYFQJ-UHFFFAOYSA-N 478.553 4.394 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@H](C)CO2 95687844 JFLMHRKNEZCKKO-DFIYOIEZSA-N 473.658 4.421 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95810349 OHVZKKBQEBRAHL-ANSQWYIGSA-N 495.570 4.379 0 1 JIAF CCC(=O)N1CC2(CCN(C(=O)Nc3ccccc3F)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95865536 NEQMCPURPKZEFH-QFIPXVFZSA-N 494.567 4.167 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3)cc1 95877349 CRERKSHSHFBHQE-CVJWPJSTSA-N 464.587 4.209 0 1 JIAF CCn1nc(C(F)(F)F)cc1C(=O)Nc1cccc([C@H](C)Nc2ncnc3c(C(N)=O)cccc23)c1 114348645 KXICNNJQUUCJQT-ZDUSSCGKSA-N 497.481 4.389 0 1 JIAF COC(=O)NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1C 199415771 HUFPYGZRRXUWKV-QHCPKHFHSA-N 455.530 4.013 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)nc1OC 205307058 VHVCODLUYUTQPN-UHFFFAOYSA-N 481.560 4.011 0 1 JIAF C[C@@]1(c2sc(-c3ccnc(-c4ccccc4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1 217752583 KBPPPKWKTMOHMZ-GOTSBHOMSA-N 488.034 4.290 0 1 JIAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 586964430 ZKNSPCWTZBIVBC-LJQANCHMSA-N 485.591 4.420 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3cc(F)cc(Br)c3[nH]2)cc1OC 586975630 OMLZGPLATNHOGA-AWEZNQCLSA-N 459.113 4.292 0 1 JIAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4cccc5c4c(c3C[C@H]2CN1C(=O)OC)-c1ccccc1C5=O 587106005 JPWRVEHSPCDDNH-SYJLOODJSA-N 470.525 4.181 0 1 JIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(C(=N)N)cc5[nH]4)c3n2)cnn1C 587129907 ODDRQNQIFMXTBN-UHFFFAOYSA-N 475.507 4.164 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@]5(N)C[C@H]5c5ccccc5F)[nH]c4c3)cc2)CC1 587154856 TXVGTGCTOCITTE-IADCTJSHSA-N 498.606 4.043 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Br)cnc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587238844 GRZRTVXFKJTFDN-SIFORAMQSA-N 451.365 4.275 0 1 JIAF O=C(O)CC[C@]1(c2ccc3c(c2)OCCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610133 PEIXYLKYYVZXCH-ZEQKJWHPSA-N 462.454 4.275 0 1 JIAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)(F)Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587707727 WTAOAFJRTNOKBQ-VVVCHXIZSA-N 464.713 4.464 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cc(F)ccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587717764 LQCAHXDOXRNSHI-FVINQWEUSA-N 456.258 4.042 0 1 JIAF CCOC(=O)N1CCN(c2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)o2)CC1 587767241 QZZLYALKPHTUKG-RBZFPXEDSA-N 466.351 4.083 0 1 JIAF CC[C@]1(c2ccc(OCC(=O)O)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587790244 DWZNDLRELIQPDF-XUSGNXJCSA-N 452.320 4.248 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587840664 MHXSBWZWPVEOPK-SPLOXXLWSA-N 467.404 4.170 0 1 JIAF COc1ccc([C@@]2(/C=C3\NC(=O)CS3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587858798 UMTYORVAXGSLIJ-JZRGSTMOSA-N 463.372 4.079 0 1 JIAF CN(C)[C@H]1CC2(CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC2)OC[C@]1(C)O 618017060 XINDOGBRYRLKTG-DQEYMECFSA-N 459.030 4.355 0 1 JIAF COc1ccc(-c2nn(C(=O)c3cccs3)cc2[C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962892468 FUTNZZUJZPOYIW-NZQKXSOJSA-N 477.517 4.136 0 1 JIAF CC1=CCC[C@]12c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962968771 MRCSIDDYPPQLDS-MZWUTFSHSA-N 481.932 4.234 0 1 JIAF C[C@@]1(CCCOc2ccccc2C(N)=O)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188334 MHCZAEORABAYQJ-VFNWGFHPSA-N 470.875 4.131 0 1 JIAF CC(C)(C)c1ccc(-c2cc(N)c([C@]3(C)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)s2)cc1 963223300 PWPABDYTMFSJHJ-OSOCVKALSA-N 489.645 4.039 0 1 JIAF O=C(NC1CC1)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1 1772646310 XFPSNBLQEVROPQ-IBGZPJMESA-N 459.575 4.343 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(=O)c5ccccn5)C4)cc3n2)cc1Cl 1857578114 YJRCQVHWHFIOIG-INIZCTEOSA-N 477.952 4.076 0 1 JIAF CC1=CC[C@@H]2[C@]3(C)[C@H](O)CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2 2356395688 TXWMHOWQHXLYRF-BLEPXACVSA-N 456.579 4.406 0 1 JIAF CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)O[C@H](C)[C@H]1N 2356728051 XNPZZOKPHOMJPJ-PUEDVYGGSA-N 477.686 4.212 0 1 JIAF Cn1nc(-c2ccco2)cc1[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccccn1)Cc1ccccn1 2356816907 DFILGJZMVGVZKT-GVXSCFBNSA-N 468.605 4.350 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](c1cc2ccccc2o1)N1CCN(C(=O)OCc2ccccc2)CC1 95568116 BMXCFVIVKZAKKR-HSZRJFAPSA-N 474.565 4.218 0 3 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1 4081200 FSPPCISEUHQNHW-VWNXMTODSA-N 465.937 4.348 0 1 JIAF CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1 13671609 MCFYGOURGHBNOM-QPJJXVBHSA-N 473.318 4.034 0 1 JIAF COc1ccc(Cl)cc1CN1CCN([C@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 22927161 BTFSLEXEAAFSHO-QFIPXVFZSA-N 454.014 4.149 0 1 JIAF CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCSc1ccccc1 26664803 ODVTUDUTBHCGOK-KRWDZBQOSA-N 461.392 4.091 0 1 JIAF CCCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc12 26967072 JMHOITCKDLKXGN-UHFFFAOYSA-N 458.624 4.216 0 1 JIAF CCCCOP(=O)(OCCCC)OCN1C(=O)[C@@H](CC(C)C)N(CC2C=CC=C2)S1(=O)=O 27623150 FTQHMAUDYUUOTF-HXUWFJFHSA-N 492.575 4.248 0 1 JIAF Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2I)cc1 35002815 GIXOQVUMZYJRMP-UHFFFAOYSA-N 464.332 4.220 0 1 JIAF COc1cc(C2=NN(C(=O)COc3ccccc3)[C@H](Cc3ccccc3)C2)c(C)cc1OCC(=O)O 35002993 MKNWVGANFMGNMW-OAQYLSRUSA-N 488.540 4.094 0 1 JIAF COc1cccc(CNC(=O)c2ccnc(-c3cccc(CN(C)C4CCN(C)CC4)c3)c2)c1 45168716 SGZHBASBQYZFBK-UHFFFAOYSA-N 458.606 4.213 0 1 JIAF Cn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1 45202665 WOZAXQWRUJXNRT-UHFFFAOYSA-N 456.575 4.212 0 1 JIAF O=S(=O)(c1ccccc1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72184954 UVFJVTJCZDPIHA-QFIPXVFZSA-N 476.524 4.028 0 1 JIAF COc1cccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(-c3cccs3)n2)c1OC 82075364 PKIQBEUFGHYINY-IBGZPJMESA-N 491.569 4.078 0 1 JIAF CC(=O)NCCn1c(-c2ccccc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178746 DXRZJRPLKLFGQR-UHFFFAOYSA-N 454.456 4.260 0 1 JIAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc(C)c3)n2)cc1 84712888 GHFNEDCFRFXUPC-OAQYLSRUSA-N 471.604 4.309 0 1 JIAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 95582291 KWCYHULBVJSDFF-UHFFFAOYSA-N 478.464 4.360 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C)C[C@@H]1C 95687820 HVHQVBJDPAEICM-PBPSECFOSA-N 490.551 4.045 0 1 JIAF Cc1cc(C)c(-c2nc3cc(N4CCOCC4)ncc3[nH]2)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 142602671 FXCXLZKYELCWJI-UHFFFAOYSA-N 492.583 4.190 0 1 JIAF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F 165209829 OVDGYTOZNODCOE-NRFANRHFSA-N 488.503 4.318 0 1 JIAF COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)OCC(Cl)(Cl)Cl)OCO4 169319063 NFQLWYHCNDBCOK-GGPKGHCWSA-N 490.767 4.326 0 1 JIAF CN(C)CCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695157 MUHDEJKPFFJEOY-BJKOFHAPSA-N 489.572 4.170 0 1 JIAF O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCN(C(=O)c4ccccc4)CC3)nc2c1 205430918 WHPDGYFASRTPCX-UHFFFAOYSA-N 456.477 4.097 0 1 JIAF CCOC(=O)[C@@H]1c2ccccc2CCN1C[C@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 219739891 LDRAMEDEDJQKOG-FIPFOOKPSA-N 485.584 4.143 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@H]2c2c(F)cccc2Cl)cc1 299855262 AVFSLFVPCVAWQW-ZHRRBRCNSA-N 457.914 4.101 0 1 JIAF COc1ccc(-c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)c(C)c1 473249355 VGRNSLXANVZIDM-UHFFFAOYSA-N 456.428 4.310 0 1 JIAF CC(=O)N[C@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(Br)cc1 586986428 XJAKFNQAOHUGNO-SNVBAGLBSA-N 462.657 4.159 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(F)cc(Br)c2[nH]1 587001426 ZIWOSCUXEFABKP-UHFFFAOYSA-N 469.108 4.195 0 1 JIAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587057590 VPYYMTMAXHCORQ-FQEVSTJZSA-N 496.358 4.410 0 1 JIAF C[C@]1(CC(=O)Nc2ccc3nc(O)[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343697 DCXWUGZOIXQYLJ-RCZVLFRGSA-N 461.449 4.260 0 1 JIAF CCOC(=O)C[C@@]1(C2CN(C(=O)OC(C)(C)C)C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350412 ZHSOXNFSRYAQOO-HOFKKMOUSA-N 499.535 4.449 0 1 JIAF O=C(O)CC[C@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356623 KRSPKEIOMURRGK-AOYPEHQESA-N 464.445 4.422 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1coc3c(CSc4nncn4C)cc(Cl)cc3c1=O)O2 587409141 KOLZTRGUBCPGOP-IBGZPJMESA-N 482.949 4.464 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1C(=O)c1cccc(N3CCNCC3)c12 587515921 XLNIINZZKPQZNJ-SSEXGKCCSA-N 464.565 4.428 0 1 JIAF CN(C)/C=C1/CCN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584064 VQGVFXRSFNAGMR-PZUUQERRSA-N 466.534 4.179 0 1 JIAF CCOC(=O)C[C@]1(c2[nH]c(C)c(C(=O)OCC)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586064 AZUVTUINKJDKNF-CUNXSJBXSA-N 493.512 4.324 0 1 JIAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607519 MYDNCZOVKSTTGB-RDGATRHJSA-N 465.527 4.054 0 1 JIAF CC(C)CN1C(=O)C2(CCN(CC(=O)Nc3ccccc3C(=O)O)CC2)C[C@H]1Cc1cccc(F)c1 618017152 GVXNHVFEJGNEPO-JOCHJYFZSA-N 495.595 4.044 0 1 JIAF CCOC(=O)CCC[C@]1(CC(=O)OCC)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961510 VIEZOJUSZAVOAC-HSZRJFAPSA-N 471.516 4.239 0 1 JIAF C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncc(F)c21 1772649505 VYFKLOIGTHUTMY-AWEZNQCLSA-N 466.900 4.189 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCNCC2)c(-c2cccnc2)c1 1772649900 FKSYOIPXEBKLPF-UHFFFAOYSA-N 457.456 4.094 0 1 JIAF COc1cccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2ccc(F)cc2F)C4)c1 1857547147 UVKPXVZXQBKDSK-UHFFFAOYSA-N 488.541 4.469 0 1 JIAF CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(C)(O)CC3)cc(C(F)(F)F)c2)cc1 1857563039 MDASSVJKIBHXMW-UHFFFAOYSA-N 451.445 4.236 0 1 JIAF C[C@@H](CC[C@@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356382336 WYPYZVSLCYOPKA-VQPUKPPLSA-N 464.687 4.094 0 1 JIAF O=C(OC[C@H](O)[C@@H](O)[C@H](O)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1 254129560 RCGWQIOZNPGMCK-VXNXHJTFSA-N 484.639 4.119 0 3 JIAF COc1c(CC=C(C)C)cc2c(c1O)C[C@H](C(C)(C)O)[C@@H]2CC(=O)c1c(O)cc(O)cc1O 605796 ZCVGLTYGHRXWLX-MJGOQNOKSA-N 456.535 4.326 0 1 JIAF biogenic COc1ccc(-c2noc(-c3ccc(-c4ccccc4)cc3)c2C(=O)NCCOCCO)cc1 2480880 SBLAEORKCZIVCX-UHFFFAOYSA-N 458.514 4.423 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4310538 OENVZUYCCMFAAL-GKBBYZSKSA-N 468.594 4.438 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](OC(C)=O)[C@@H]3C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 13374450 XBPVWACQUMEORV-BVYHNUOYSA-N 486.561 4.057 0 1 JIAF in-man COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(C)c2)cc1 13740962 LCTRHYXOTRTJQR-HHHXNRCGSA-N 460.482 4.139 0 1 JIAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4ccc(F)c(Cl)c4)cc[nH]c3=O)nc12 28703568 DJEARTUSVWKEAS-HXUWFJFHSA-N 478.915 4.350 0 1 JIAF O=C(CN1C(=O)C[C@H]1[S@](=O)Cc1ccccc1)NCCCCCCc1ccc(Cl)cc1 34048707 NFWKWTNTFQLUBE-XJFCNFDWSA-N 461.027 4.066 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4c[nH]c5c(C)cccc45)CC3)c2c1 45192507 NCRWAWNXMMJXHN-DIPPXIFJSA-N 484.600 4.361 0 1 JIAF COC(=O)c1ccc(C)cc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66102233 HSSDIDYYUZJCRG-UHFFFAOYSA-N 460.438 4.245 0 1 JIAF Cc1ccc(S(=O)(=O)NCc2cccc(C(=O)NCCN(Cc3ccccc3)C(C)C)c2)cc1 66128736 XBJAWYVIDNWBOP-UHFFFAOYSA-N 479.646 4.114 0 1 JIAF CN(C)CCCCOC(=O)CN(C)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82074086 RVAOHAMTCALWHP-UHFFFAOYSA-N 495.420 4.336 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccccc2)cc1 84704807 CKSZZHVFMAXANM-XMMPIXPASA-N 452.518 4.035 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@H]1C[C@H]1C)CC2 95554055 FWXOYHPPZHHYBQ-SKDZVZGDSA-N 455.576 4.221 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C 95692665 XLOJZIOISXYGBL-YPCDYVTLSA-N 496.652 4.223 0 1 JIAF Cc1nnc(C)n1[C@H]1C[C@@H]2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3cccc(F)c3)C[C@@H]2C1 101330446 ZAJKPBWRIZUMLP-CSGUBPAMSA-N 475.559 4.210 0 1 JIAF CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1 101642751 ABHSNXHLVROVOT-XPWALMASSA-N 476.448 4.252 0 1 JIAF COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F 114343659 WACBDIUIBDYGCE-CQSZACIVSA-N 459.481 4.302 0 1 JIAF CC(C)c1cc(-c2nnc(NC(=O)C(F)(F)F)n2-c2ccc3c(ccn3C)c2)c(O)cc1O 115812721 PCDAEHQBNBRWOS-UHFFFAOYSA-N 459.428 4.461 0 1 JIAF C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(C(F)(F)F)c2)CC1 140638589 PRGGSWBLJSNMLI-SFHVURJKSA-N 464.576 4.265 0 1 JIAF CC(C)(C)Nc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12 167320744 QAFQLXQNVOFDDS-UHFFFAOYSA-N 488.636 4.358 0 1 JIAF CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(-c2ccc(C)cc2)nn1)C(F)(F)F 169309323 ZRRVNQZMOOTXGG-QFIPXVFZSA-N 459.424 4.390 0 1 JIAF C[C@@H]1CN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C[C@@H](C)O1 207290683 MBXFINYRAOYRDI-MGPQQGTHSA-N 495.630 4.079 0 1 JIAF COC(=O)[C@H]1Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)CN1C(=O)OCc1ccccc1 586987518 CGPRROVKQHPWIB-JOCHJYFZSA-N 494.503 4.388 0 1 JIAF COC(=O)c1cc(Br)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[nH]1 587538562 FKASODHVWHAJMV-IIBYNOLFSA-N 458.264 4.146 0 1 JIAF Nc1ccc2c(c1)C(=O)c1ccc(N)cc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576172 GBLZKQXFWDWMLP-HOFKKMOUSA-N 450.450 4.006 0 1 JIAF COCCC[C@@]1([C@@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577734 LKMOQFQQRPWQNI-YNSGVOSJSA-N 457.523 4.432 0 1 JIAF CCOC(=O)C[C@]1(CNC(=O)OCc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587758793 YRYUWBNWQDIYOP-NPMXOYFQSA-N 493.373 4.197 0 1 JIAF COC(=O)C[C@H](C)Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587783632 XUHQZJPRKGILQZ-GFCCVEGCSA-N 455.458 4.124 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587809858 RILXWUUNOTWYOA-DMZKTXOQSA-N 464.331 4.162 0 1 JIAF NC(=O)c1nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1 653758350 WDXMISQNCLNDBP-UHFFFAOYSA-N 491.507 4.049 0 1 JIAF CN(C)C1(C(=O)Nc2cccc(-c3cccnc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653851600 AGNADDDFSLVLRJ-UHFFFAOYSA-N 495.631 4.438 0 1 JIAF COc1ccc2c(c1)[C@@]1(C=C(c3ccc(OC)c(OC)c3)O2)NCCc2nc3ccccn3c21 962981267 FWKYQOOMUJOVEX-HHHXNRCGSA-N 455.514 4.183 0 1 JIAF Nc1cc(F)ccc1NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1 1772628693 OLMSXQSWCGGNPO-KGVSQERTSA-N 462.500 4.161 0 1 JIAF NC(=O)c1ccc(OC[C@@H](F)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)cc1 1857756783 XXNAUZJFFSUYHW-DEOSSOPVSA-N 465.544 4.055 0 1 JIAF CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356312083 WZGUMUWCDDGKBU-JBRSBNLGSA-N 469.651 4.062 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CN4CCN(C(C)=O)CC4)C=C3C)o2)cc1 2356322094 VPCHMGBGCWQKNT-ARNLJNQMSA-N 466.626 4.306 0 1 JIAF COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@](C)(CC[C@@]4(O)C(C)(C)OC(=O)CC[C@@]24C)O3)cc1 2356728549 MOBUBGUDFJFGGR-OAHAWELDSA-N 468.546 4.272 0 1 JIAF COc1cc([C@H](CCN2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC 13661202 NDXYJOLKUBRFEL-SFHVURJKSA-N 483.561 4.454 0 3 JIAF CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN([C@@H](C)CC)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2133223 GDHKBOZSAUODSU-CJBMVKJXSA-N 475.589 4.405 0 1 JIAF biogenic CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@H](CO)[C@H](C)CC 4296703 JSKGMCFPAUIMBY-OIRDLVSDSA-N 462.949 4.493 0 1 JIAF COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)NCc4cccc(C)c4)cc3)S2(=O)=O)cc1 8603171 NDQKJJGNRXZPLA-UHFFFAOYSA-N 490.581 4.037 0 1 JIAF CN(C)C[C@@H](O)COc1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1 13537947 JUCGBCAPXDBWDV-MRXNPFEDSA-N 458.360 4.028 0 1 JIAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@H](c2ccc(O)c(OC)c2)[C@@H](CO)O4)cc1 14884954 NFUKIMCQLPSQOZ-ISKFKSNPSA-N 462.454 4.056 0 1 JIAF biogenic C[C@]1(C[C@](O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21 28824209 GCRLBLALCUKJDG-RPWUZVMVSA-N 472.511 4.162 0 1 JIAF C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCNC(C)=O 43153189 TZDAEWGVZVGBPE-UHFFFAOYSA-N 478.311 4.459 0 1 JIAF NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12 45253858 SCODXNNXABJQIY-QFIPXVFZSA-N 471.414 4.004 0 1 JIAF O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H](c1ccccc1)N1CCS(=O)CC1 71317387 VZXWOEUFJSNGRH-HSZRJFAPSA-N 466.990 4.315 0 1 JIAF COc1ccccc1CNc1nc(N(C)C[C@H](O)c2ccccc2)nc2cc(OC)c(OC)cc12 82126482 RDHKTRQTFMELJN-QFIPXVFZSA-N 474.561 4.438 0 1 JIAF COc1ccc(-c2csc(NC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)n2)cc1 84688413 NWDOZEFSUBNCRA-HXUWFJFHSA-N 459.593 4.069 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95680820 AXBYAEYBSLHARC-MVYHEMRASA-N 497.611 4.294 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95686852 JUZVPPUEGZDEJT-VHSZZVNMSA-N 495.664 4.474 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95703499 CZYAMEAXHYAFHA-ZYLNGJIFSA-N 477.605 4.031 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H](CO)N3)cc1 95878375 PODVSGXITAZFHQ-CYSDGLOUSA-N 468.550 4.040 0 1 JIAF O=C(OC[C@@H]1[C@H]2c3ccccc3O[C@@]1(CO)N=C1SCc3ccccc3CN12)c1ccccc1 100264278 VZMBTQHARYMWFA-LSCGWGKXSA-N 472.566 4.401 0 1 JIAF C[C@@H]1C(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C(=O)[C@@H]1C 100893839 VVAKFMYPSHJCMB-FUPPJEDESA-N 462.590 4.334 0 1 JIAF O=C(O)C1CCN(c2cc(C(F)(F)F)nc3c(I)cccc23)CC1 102756306 NEMWJKRNNHVZKD-UHFFFAOYSA-N 450.198 4.159 0 1 JIAF Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(F)cc2)c1C 103231394 JKYHHGCQASLIAE-PMOLBWCYSA-N 484.553 4.183 0 1 JIAF NC1(C(=O)O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 138878501 YWNQMJJLXLOBIK-UHFFFAOYSA-N 483.359 4.172 0 1 JIAF CCOc1ccc(N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148577482 KSWVXKZFHXBBOK-LJQANCHMSA-N 474.529 4.299 0 1 JIAF Cc1nc(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3CC[C@H]2C32CC2)[nH]c1C 168474529 ULJGTJXJUVPDSE-KOUHRCEDSA-N 485.426 4.139 0 1 JIAF O=C(C[C@@H]1C/C=C\CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 169302731 DRDSZZCLAHXSAE-FSLZNSRZSA-N 454.954 4.103 0 1 JIAF Cc1ccc(NC(=O)NCC(F)(F)F)cc1-c1cnc2cc(-c3ncc(F)c(N)n3)ccn12 169704725 DTUYOXYPYKBHJA-UHFFFAOYSA-N 459.407 4.172 0 1 JIAF C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1ccc2ccccc2c1 198378385 LMGGKAGUODAECN-DFBJGRDBSA-N 459.565 4.093 0 1 JIAF CO[C@H]1[C@H](C)[C@H](CC(=O)O)O[C@@](O)([C@@H](C)C[C@H](C)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)C=C(C)C)C1(C)C 198949427 ABLGLEMPOXGHOL-LSACBJEOSA-N 470.647 4.009 0 1 JIAF O=C(c1csc(-c2cccnc2)n1)N1CCc2cc3nccc(N4CCN5CCC[C@@H]5C4)c3cc21 206877076 JYVHDSYKCFNNDO-HXUWFJFHSA-N 482.613 4.241 0 1 JIAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCOCC6)cc5c4)n3c2)cn1 218825918 QNHDRQPDUJZMKZ-UHFFFAOYSA-N 457.563 4.420 0 1 JIAF CN1CCN(CC(=O)O[C@@H]2C[C@@]3(N4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 253666811 OUNJNJICLLAMIU-WUWGLDPXSA-N 487.688 4.362 0 1 JIAF COc1ccc(NC(=O)C(C)(C)Cc2ccc(C(=O)Oc3ccc(C(=N)N)cc3F)s2)cn1 261100597 GGORVCBBPWZASH-UHFFFAOYSA-N 470.526 4.001 0 1 JIAF COc1ccc(-c2nc3cnc(Cl)[nH]c-3n2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948253 MKEXPUDJQCUNLV-UHFFFAOYSA-N 494.758 4.197 0 1 JIAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586951655 SZUCUNUDZQVLJL-UHFFFAOYSA-N 471.280 4.027 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@@H]2[C@H]1C(=O)O 586987494 BUUWYIICYXTNRW-NPGVVQFXSA-N 472.497 4.112 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(F)cc1 587169939 LKGGYVHFADAVSR-JOCHJYFZSA-N 465.485 4.095 0 1 JIAF Clc1cc(I)cc(-c2nc3cc(I)cnc3[nH]2)c1 587182663 MRCDIRQLZXZENP-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](C(=O)O)(c2ccc(Br)cc2O)[C@H]1c1ccc(F)cc1 587319769 CXJSIZAAVMNSHE-UGKGYDQZSA-N 473.250 4.338 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(C[C@@H]2[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 587344881 OBYOUUQJAAAGSD-DMCZDTFLSA-N 497.519 4.359 0 1 JIAF CCOC(=O)CC[C@H](C(=O)OCC)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350647 SAEGUPOWCVYFIR-OPJGWUQDSA-N 458.482 4.172 0 1 JIAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1S(=O)(=O)C(F)F 587558589 XGRLFSQCWCCJMN-WMZHIEFXSA-N 476.453 4.274 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](C(=O)O)Oc3ccc(Br)cc32)N1 587687525 UXRTUFXSDMBYNF-OFMJAFOWSA-N 485.147 4.364 0 1 JIAF CCOC(=O)[C@@H]1CCC(=O)[C@H]([C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)C1 587709487 MXWYAEJJYFBOKU-IQHNDUHYSA-N 480.296 4.429 0 1 JIAF CCOC(=O)[C@@H]1CCC(=O)[C@H]([C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1 587710586 SYFPKFNXHGHLRU-VCLWLLERSA-N 480.296 4.429 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 587740153 WTTIEMWVOHYUSW-IWEMQMMOSA-N 458.100 4.220 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cccc(C(=O)O)c2[nH]1 587788284 VQSYGTMJARDAFZ-UHFFFAOYSA-N 464.430 4.235 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Oc3ccccc3)cc2)(C(O)O)N1 587828689 USGVLTANDNYDQP-LFVRLGFBSA-N 458.327 4.469 0 1 JIAF CC(C)(C)OC(=O)NCC1([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)CCCC1 962675506 XBPZHRJOXMZOQB-IBVKSMDESA-N 453.583 4.460 0 1 JIAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@@]2(c1ccc2c(c1)OCCO2)C1CCNCC1 962693610 CPCXNVAWUGJPHO-RXFWQSSRSA-N 454.611 4.204 0 1 JIAF CN1C=C(Cl)[C@]2(C(F)=C1Br)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963136440 FNQRUBVWLOCISK-XLFHBGCDSA-N 494.770 4.144 0 1 JIAF CCc1ccc([C@@]2(c3ncco3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963142911 LQGGBYOWIUBLLA-HXOBKFHXSA-N 455.536 4.232 0 1 JIAF O=C(N[C@H]1C[C@H](c2ccccc2)Cc2cccnc21)c1cnc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 1772603882 AWNPJVVXALCZPP-RNTBPDRGSA-N 487.563 4.061 0 1 JIAF CCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 1772613346 TYQFCQMNJOIHCQ-RBBKRZOGSA-N 462.575 4.007 0 1 JIAF CC[C@@H]1CC[C@@H]2[C@@H]1[C@H](OC(=O)/C=C/c1ccccc1)[C@@]1(C(C)C)C[C@@H](OC(=O)CO)[C@]2(C)O1 1772628309 AIHCCIADKVZODK-RRAQNGIQSA-N 456.579 4.156 0 1 JIAF CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCF)c3c2)n1 1857586950 PYKYLRDFSBQHRR-UHFFFAOYSA-N 484.535 4.154 0 1 JIAF COCCN[C@H]1CC[C@H](Oc2cc(-c3csc(=NCC4CCOCC4)[nH]3)c(Cl)cn2)CC1 1857772655 FAGIQTPYWXLICC-IYARVYRRSA-N 481.062 4.045 0 1 JIAF O=C(N[C@H]1C[C@H](c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1ccc(F)cn1 1911578262 HIXCMHOBVDTAIE-CTYIDZIISA-N 498.440 4.280 0 1 JIAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C)c3C)[C@H](O)[C@@]2(C)[C@]1(C)O 2356717856 XRHRBPSOJYHQQK-LIFMANAZSA-N 472.578 4.071 0 1 JIAF CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@@]4(C)C3=CC[C@]12C 2356814278 BZJPLRRTRBOZJC-SNZCJDRCSA-N 454.629 4.339 0 1 JIAF COc1ccc(CCN2C(=O)COc3ccccc3[C@H]2C(=O)Nc2c(C)cccc2C)cc1OC 95567354 GULHDLOYLHRDJV-MHZLTWQESA-N 474.557 4.464 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCC(C)(C)CO 770969 ROJZRCUNYWVJOA-TZIWHRDSSA-N 493.373 4.213 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N(C)C 771675 QLXIMHYFFPPLLD-PZJWPPBQSA-N 477.355 4.045 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4081380 WWWIPNYZWVQNOC-GPXNEJASSA-N 461.949 4.370 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)N(C)Cc1ccccc1)[C@@H](c1cccs1)N(C)C2=O 4760001 FETJWNQDKRITRP-DHIUTWEWSA-N 450.560 4.334 0 1 JIAF O=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)c(CN3CCOCC3)c(=O)n21 9132740 QFNHKTSOHATKEL-QHCPKHFHSA-N 476.598 4.033 0 1 JIAF in-vitro CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@](CC)(c1cc(F)cc(F)c1)O2 14966369 ICDYHYNUXPDZEQ-AREMUKBSSA-N 497.546 4.216 0 1 JIAF CC(C)CN(CCCN1CCN(CCCNC(=O)c2ccc(Cl)cc2)CC1)CC(C)C 27201994 MPNVOKRNUHZUGY-UHFFFAOYSA-N 451.099 4.082 0 1 JIAF O=C1CCc2ccc(c(I)c2)Oc2cc(cc(Br)c2O)CCN1 36472926 BSGKEDZPZSXTTA-UHFFFAOYSA-N 488.119 4.157 0 1 JIAF CC(C)CNCc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O 40957568 GKYYNGUNIGRDPF-UHFFFAOYSA-N 466.611 4.257 0 1 JIAF Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1 43202934 CMPFTOKTVXYPFY-KRWDZBQOSA-N 494.559 4.304 0 1 JIAF CS(=O)(=O)c1ccc(C2=NN(C(N)=S)[C@H](c3ccc(OCc4ccccc4)cc3)C2)cc1 66252542 HJUGYGVGLICWCO-QHCPKHFHSA-N 465.600 4.064 0 1 JIAF COc1ccccc1N1CCN(C[C@H](O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 73168203 JPHXXILSGYTBHJ-DEOSSOPVSA-N 492.591 4.212 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(C(=O)CNc2ccc(Cl)cc2)c2ccccc12 73220133 QGBBECBGQLCTBV-JOCHJYFZSA-N 482.993 4.403 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccccc2)CC1 82133460 YNWAFBOPGQZKOS-UHFFFAOYSA-N 483.494 4.079 0 1 JIAF CC(=O)N1CCN(c2ncc(C(=O)N3CCC(C)CC3)c(-c3ccc(-c4ccccc4)cc3)n2)CC1 82159400 KTRGEBPOEWOODN-UHFFFAOYSA-N 483.616 4.351 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CCCC2)C1 95665923 OQXDBQYKZPRQPD-VWLOTQADSA-N 491.607 4.145 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873345 QSRWBSLURHNEHA-UNCTUWKVSA-N 476.642 4.275 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2)[C@@H](CO)N3C)c1 95877356 BUCDMCLXSIBHOQ-XSBVVTFOSA-N 469.585 4.070 0 1 JIAF CN(C)CCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311822 AJCPVYIKALUFSW-HWKANZROSA-N 462.982 4.263 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299874427 BJLWNVSYCLAAKL-DCEDVJGZSA-N 498.620 4.446 0 1 JIAF Cn1ccc(=Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)cc4)c(N)c3)c(N)c2)c2ccccc21 377848912 BYUXMFHEOBGXJP-UHFFFAOYSA-O 490.591 4.396 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1cccc(F)c1)N(C(=O)Cn1nnc2ccccc21)[C@H]1C[C@H]2CC[C@H]1C2 473094044 VGLWTRIQLANXII-DWYHVSQESA-N 477.584 4.244 0 1 JIAF COC(=O)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)N(Cc2ccccc2)C1=O 473152178 SKCIXUYTEITYSN-LFVJCYFKSA-N 456.498 4.244 0 1 JIAF COc1ccc(-c2nc3cnccc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948722 TYBUVZACEFNINT-UHFFFAOYSA-N 459.325 4.197 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(Br)nc2[nH]1 586978460 SYCARGIXTKIJNY-VIFPVBQESA-N 490.981 4.194 0 1 JIAF COC(=O)c1cc2[nH]c(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2cc1OC 587114648 VYJHCJBGQOMXLQ-UHFFFAOYSA-N 453.442 4.249 0 1 JIAF Fc1ncc(Br)cc1-c1nc2c(Br)cnc(Br)c2[nH]1 587178255 XKWRKYBUWVWAFQ-UHFFFAOYSA-N 450.891 4.447 0 1 JIAF CC[C@@H](c1nc2cc(Br)cc(C(=O)O)c2[nH]1)n1cc(I)c(C)n1 587185036 IAHRCERPRRBBRJ-LBPRGKRZSA-N 489.111 4.133 0 1 JIAF CCOC(=O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(O)cc2O1 587355728 GLLWGUGDPKVTPU-BVAGGSTKSA-N 462.429 4.331 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(NC(=O)C[C@H]3Nc4ccccc4NC3=O)cc1)O2 587402562 ZBNIUVOYPWBZLR-AMGIVPHBSA-N 470.529 4.219 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CCN1C(=O)c3ccccc3C1=O)(c1ccccc1N)CC2=O 587473947 AUQPMUPURWMJIY-MUUNZHRXSA-N 470.525 4.474 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)([C@@H]1CCN(C(=O)OC(C)(C)C)C1)CC2=O 587474606 GKAGDYSQDQKFAW-CPJLOUKISA-N 461.555 4.259 0 1 JIAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587593881 FQBNPOOWJYCVDR-YIXXDRMTSA-N 476.481 4.170 0 1 JIAF CCOc1ccc(-c2nn(C(=O)C(=O)Nc3ccc(OC)cc3)c(=O)c3ccccc23)cc1OCC 587671820 SDMPQIGHQPKOBO-UHFFFAOYSA-N 487.512 4.148 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC2)N1 587743284 OEOZOFNOZVMWDH-BQXHSLBWSA-N 471.367 4.240 0 1 JIAF COc1ccc(C=O)cc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587787277 UNVVACOSAPBEIW-UHFFFAOYSA-N 497.599 4.093 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@H](C)C(=O)O 587795051 QDSOGQNRDLKASF-ZBUHCNDUSA-N 452.320 4.462 0 1 JIAF COc1cc2c(cc1OCCCCOc1cc(OC)c(OC)c(OC)c1)N=C[C@@H]1CCCN1C2=O 653792846 AVBNSIANELVRNL-KRWDZBQOSA-N 484.549 4.280 0 1 JIAF Cc1cc([C@]2(CN3CCCCC3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc(C)c1O 962649603 XYYINDQGXPHQLF-URLMMPGGSA-N 473.617 4.385 0 1 JIAF CC1=C([C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)[C@@H](c2ccc(F)cc2)CC(=O)N1 962662954 JECUYAFNLAOUNC-AOLGGSBGSA-N 473.548 4.265 0 1 JIAF COc1c(Br)cccc1[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699384 NVWHIJURAZZQDU-MAUKXSAKSA-N 462.237 4.478 0 1 JIAF CCOC(=O)N1CC[C@@]2(C1)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963015474 LOFMMVURXVYFAO-CJFMBICVSA-N 481.936 4.031 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccc(CN2CC=CC2)cc1)C1CC1 963146345 NXOMHTOHDTTYKA-QFQXNSOFSA-N 481.618 4.415 0 1 JIAF O=C(NCC(=O)N1CCCCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772585142 BOXMIPACTQFIJI-UHFFFAOYSA-N 458.440 4.183 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@H]12 1772593613 UWKZMVMWPDEHIV-DGQTTZFYSA-N 454.452 4.263 0 1 JIAF CCO[C@@H]1C[C@H](CO)N(C(=O)c2cc(OC)c3oc(N[C@H](CF)c4cccc(Cl)c4)nc3c2)C1 1772610948 RRAIZSNSKNCOGB-QWFCFKBJSA-N 491.947 4.224 0 1 JIAF O=C(N=c1[nH][nH]c2cc(-c3cccc(NS(=O)(=O)Cc4ccccc4F)c3)ccc12)C1CC1 1857571805 JNYMSOJGKCXZLV-UHFFFAOYSA-N 464.522 4.081 0 1 JIAF COC(=O)c1ccc2nc(-c3ccc4nccn4c3)c(NCCc3ccc(OC)c(OC)c3)n2c1 1857613293 DGZPXSIXYDDTDO-UHFFFAOYSA-N 471.517 4.107 0 1 JIAF Cc1cc(Cl)c2cc(C(=O)N[C@@H](C)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)c2c1 1857618891 KBWITMVAESOQCP-INIZCTEOSA-N 491.009 4.356 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccc(NC(C)=O)cc4)nn3)cc2)c1C(F)(F)F 1857631414 AZBZNOPTRCHIOP-UHFFFAOYSA-N 484.438 4.274 0 1 JIAF COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(Oc4ccnc5c4ccn5C)c(F)c3)n2)cc1 1857750181 DEAOFKASABKXKD-UHFFFAOYSA-N 485.475 4.312 0 1 JIAF COc1c(N2CC3=CCCC[C@H]3C2)c(F)cc2c(=O)c(C(=O)N3CCSC3)cn(C3CC3)c12 1911575439 ILKYNGWPKRZEOO-INIZCTEOSA-N 469.582 4.177 0 1 JIAF O=C1C[C@@]2(O)C=C(C=Cc3ccc(O)cc3)[C@H]1[C@H](c1ccc(O)cc1)[C@H]2c1cc(O)cc(O)c1 2356341517 QUEXSCXHRATYBJ-GCFVYEKYSA-N 456.494 4.350 0 1 JIAF CC(C)(O)[C@H]1CO[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)C1 2356584952 YFSFBKOPVIZPND-XCTRQONWSA-N 490.725 4.294 0 1 JIAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C)c3C)[C@H](O)[C@@]2(C)[C@@]1(C)O 2356717858 XRHRBPSOJYHQQK-QNOGIBKZSA-N 472.578 4.071 0 1 JIAF COC(=O)[C@@H]1[C@H](C)O[C@@H]2C(C)=CC[C@@H]3C(C(C)C)=C(OC)C(=O)O[C@]3(C)CC[C@@H](C)C(=O)[C@H]21 2356718967 LSTJWLLNXDOMDA-KDMHUOBNSA-N 462.583 4.003 0 1 JIAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3S(=O)(=O)Cc3ccccc3)on2)c(C)c1 61902358 IHOZAJGZYAXGHD-QFIPXVFZSA-N 469.563 4.301 0 3 JIAF COc1ccc(S[C@]2(C(=O)NCCc3ccccc3)CC(=O)N[C@@H]2c2ccc(OC)cc2)cc1 203470079 DZIOFQYHRXMZGG-XNMGPUDCSA-N 476.598 4.155 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 760328 VXCUEUKQWBWBIC-VWNXMTODSA-N 479.621 4.424 0 1 JIAF CN(C)C[C@H](O)COc1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1 13537950 JUCGBCAPXDBWDV-INIZCTEOSA-N 458.360 4.028 0 1 JIAF O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1)c1cccnc1 13733180 LOPWWKRHBBYKSR-ZXKDJJQISA-N 468.550 4.428 0 1 JIAF CCCCCCN1CC(=O)N2[C@@H](c3ccc(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953442 VTYPCESUVMJVHC-AMGIVPHBSA-N 475.589 4.450 0 1 JIAF biogenic CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2C(=O)C(C)(C)c3ccccc32)CC1 27984405 ZYIAQEAGDHFMOS-UHFFFAOYSA-N 463.622 4.235 0 1 JIAF COc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cn1 28712498 OHAOVJVRDRFORL-UHFFFAOYSA-N 490.633 4.432 0 1 JIAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc2ccccc12 29125643 SOVOCYWSGGRVES-UHFFFAOYSA-N 459.011 4.145 0 1 JIAF CN(C)c1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1 40391658 IPFQNBHHJCPINI-DMZKTXOQSA-N 474.945 4.282 0 1 JIAF CNC(=O)CSCc1c(C)[nH]c(=O)c(I)c1Sc1cc(C)cc(C)c1 45261866 OCCHRBIQDBHZRZ-UHFFFAOYSA-N 488.416 4.035 0 1 JIAF O=C1C[C@H]2CN(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1 49113028 QPMNQIHFIPFQSE-ADXZGYQBSA-N 473.536 4.065 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)[C@@H]2O 71295871 VMDLXEJHKASDPJ-YGGHMXSPSA-N 474.506 4.040 0 1 JIAF in-vitro CC[C@@H](C)[C@@H](C(=O)OC)N1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O 72137698 IORKIIQWKKANOR-YJYMSZOUSA-N 468.369 4.333 0 1 JIAF O=C(N[C@@H](COCc1ccccc1)C(=O)OCCc1ccccn1)c1csc(-c2ccccc2)n1 82074563 BQIWSIPFNMWCFG-QHCPKHFHSA-N 487.581 4.306 0 1 JIAF CCCCNC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 82182500 GHAPJPWKRVKWHO-RUZDIDTESA-N 481.612 4.393 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C 95687841 OEGTZHWOVDDVPR-CUVVAGTFSA-N 479.621 4.041 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95864867 KMNVMWYFKSTSRQ-WOVHNISZSA-N 481.637 4.431 0 1 JIAF CCCCS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 103260024 MQOKYORRDDFWSC-RMFSNUHRSA-N 459.439 4.201 0 1 JIAF COc1c(C(C)(C)C)cc(N2CCCNC2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12 103268761 ONKFZOQXUBYVLX-UHFFFAOYSA-N 482.606 4.499 0 1 JIAF CO[C@H]1C[C@]23C[C@H]([C@@](C)(O)C(C)(C)C)[C@@H]1[C@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5 103592099 VSFFNIFTCSZVHK-ZSPIPYGQSA-N 467.650 4.270 0 1 JIAF world COc1cc(-c2nnc3n2CCC[C@@]3(CO)Cc2ccc(F)c(F)c2)ccc1-c1cnc(C)o1 113192597 IVWZPFROACIRMA-VWLOTQADSA-N 466.488 4.462 0 1 JIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)c(F)c1)[C@@H](NCC)CC2 142208073 QHLBSJKIURKQQQ-RDGATRHJSA-N 464.622 4.477 0 1 JIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCNC=O)c(OC)cc2[C@@H](c2ccccc2)N1 147704924 CCSQXECDOKYONS-CLJLJLNGSA-N 472.651 4.179 0 1 JIAF CCOC(=O)/C=C1\[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169314652 QBHFRMUIKMAWPD-ROVGLTHLSA-N 481.556 4.151 0 1 JIAF O=C1O[C@H](CN2CCN(c3ccc(F)cc3)CC2)CN1CCNc1ccnc2cc(Cl)ccc12 200453984 UXZVVGVWYUFNQW-OAQYLSRUSA-N 483.975 4.082 0 1 JIAF [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O 201777586 ADBNURFELYDJPS-LJQANCHMSA-N 460.437 4.402 0 1 JIAF C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1 221203321 QEPXCKWQQACKKF-UGSOOPFHSA-N 473.789 4.018 0 1 JIAF O=C(N[C@H]1CC[C@H](N2CCOCC2)CC1)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1 261163341 RHPCZZCPPLEZOP-AQYVVDRMSA-N 497.603 4.137 0 1 JIAF COc1cc2ncn(Cc3ccc(OCc4ccc(F)cc4)c(OC)c3)c(=O)c2cc1OC 299828764 HFVMQPVOQJOMSZ-UHFFFAOYSA-N 450.466 4.189 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC 299880763 MUZWGJRZRGTKKP-XRTBOVPZSA-N 471.550 4.499 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 299886418 XDOZRCVIOVYRMU-XMSQKQJNSA-N 457.578 4.041 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(F)c(C(=O)O)cc5[nH]4)[nH]c23)cc1 586952939 JYGNZBQBBIACDC-UHFFFAOYSA-N 480.477 4.358 0 1 JIAF CC(=O)N[C@H](Cc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(Br)cc1 586985854 SNWDQGCUFXMJLK-CQSZACIVSA-N 453.134 4.213 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587521227 BMGBCLDCIMEBKP-AREMUKBSSA-N 454.519 4.405 0 1 JIAF CCOC(=O)c1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587577750 LMXARHZDYTUJGQ-BKMJKUGQSA-N 461.470 4.318 0 1 JIAF CCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(Br)cc21 587688550 YHVUINOACPCYAJ-GIGQVBGESA-N 468.164 4.495 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587726978 ALUIWINQWLCMGS-WHEQGISXSA-N 463.322 4.341 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805613 GQZMLCLFMJBIAR-ZAMGYDSWSA-N 494.357 4.171 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1 587866461 JZBRNFJYRSZZRQ-UHFFFAOYSA-N 482.503 4.161 0 1 JIAF CC(C)N1CCN(c2ccc(-c3cn4c(-c5ccc(C(=O)NC6CC6)cc5)cnc4cn3)cc2)CC1 653758370 INTJGHUSNHHTMM-UHFFFAOYSA-N 480.616 4.486 0 1 JIAF CC[C@H]1C(=O)C[C@@H]2[C@@H]3CC[C@@H]4[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@@H]3CC[C@]12C 685935458 PLZPNDBFLGCZTJ-IYHIBJFYSA-N 476.610 4.249 0 1 JIAF biogenic,in-vitro O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cnn(-c3ccc(Cl)cc3)n2)N1 963179658 MOXMUAXNDRXIIX-SUMWQHHRSA-N 457.239 4.281 0 1 JIAF C[C@]1(C[C@H](c2ccco2)[C@H]2C(=O)Oc3ccccc3C2=O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963235849 VXUXLIDKDZWBGP-SVXIOLJKSA-N 496.519 4.234 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2ccc(C3OCCO3)cc2)(c2cc(F)cc(F)c2)N1 963237365 XQCQRPXBSOJNGL-NAKRPHOHSA-N 488.490 4.449 0 1 JIAF CCOC(=O)N[C@H](c1ccccc1F)[C@@H]1CCCC[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963528381 RVFDVLBEXLIHTN-DOYXTRFRSA-N 470.541 4.312 0 1 JIAF COc1cc2c(cc1OC)[C@]1(CCC[C@@H]1C(=O)C(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808838 UAWDSGPUCFNSET-DNOBIOAJSA-N 496.510 4.282 0 1 JIAF COc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc1OC 1772632827 LNWYZVQZHROORA-UHFFFAOYSA-N 494.555 4.126 0 1 JIAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)c12)COC3 1857577663 PYKVCQCXRKLWLE-UHFFFAOYSA-N 471.414 4.202 0 1 JIAF O=C(/C=C/c1cccnc1)NCCCc1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1 1857600123 OJIKDTJWGAUMEQ-BUHFOSPRSA-N 482.628 4.362 0 1 JIAF COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1NS(=O)(=O)c1ccc(C)cc1 1857614814 CJXGNSGHMAEWBZ-MFOYZWKCSA-N 497.392 4.233 0 1 JIAF C[C@H](Nc1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc2ncnn12)C1(C)N=N1 1857638133 SWTXGPSFBWCHSR-NSHDSACASA-N 464.908 4.036 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(C)c3ccccc3)cc2)[C@H]1NC(C)=O 1857748293 FPBTZJZYQQHCSK-OYUWMTPXSA-N 479.621 4.406 0 1 JIAF C[C@@H](CCC[C@@H](C)CCC[C@@H](CCCC(C)(C)O)COS(=O)(=O)O)CCOS(=O)(=O)O 2356827311 HPNWHFAQDFCLQZ-QYZOEREBSA-N 490.681 4.186 0 1 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61896778 CGCXYJGJZNYHBJ-XMMPIXPASA-N 475.010 4.497 0 3 JIAF CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O 102668426 IZIGZCLXZFSXRN-IFOBJOEFSA-N 470.635 4.185 0 3 JIAF Cc1ccc(CNC(=O)[C@H](CC(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2131136 RFOSIQNCWLNPCZ-NEKDWFFYSA-N 472.589 4.243 0 1 JIAF biogenic O=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc2nc(N3CCCCC3)sc2c1 8912703 UFDUXQBKNSCWDI-UHFFFAOYSA-N 469.699 4.357 0 1 JIAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cc(OC)ccc2-c2nnn[nH]2)cc1 13493349 ZRTFQJINUBDRQW-UHFFFAOYSA-N 452.946 4.275 0 1 JIAF COC(=O)c1ccc(OCCCC(C)(C)C(=O)OC)cc1OCCCC(C)(C)C(=O)OC 25980622 KSYYGRHBHGWEDU-UHFFFAOYSA-N 452.544 4.190 0 1 JIAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3ccc(Cl)s3)cc2[nH]1 35903294 HDULWBMCLUYOFR-DAOPMYJZSA-N 482.949 4.288 0 1 JIAF Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)C2CCS(=O)CC2)c2ccccc2)CC1 40423211 LEHOUXIHBMZBJZ-JLRLLPGRSA-N 499.725 4.142 0 1 JIAF O=C(CCCCc1[nH]c2ccccc2c1C1=C(Br)C(=O)NC1=O)Nc1ccccc1 40915908 ZGZZSUZVQZTVLZ-UHFFFAOYSA-N 466.335 4.282 0 1 JIAF CC(C)(O)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1 40936416 HYNNNJMXSVQVCA-UHFFFAOYSA-N 454.534 4.213 0 1 JIAF CC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C 45284098 HAXRVMSEENTMGD-GLSIXWEXSA-N 493.692 4.285 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CCC(C)=NC1 45317258 VTVMOVOVPHLITD-ZRRKCSAHSA-N 485.619 4.410 0 1 JIAF Cc1ccc(NC(=O)c2c(C)nc(S(=O)(=O)Cc3ccccc3)nc2-c2ccc(O)cc2O)cc1 49053205 HMSBAZGHWONPDU-UHFFFAOYSA-N 489.553 4.398 0 1 JIAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC(N4CCCC4)CC3)cc2c1=O 58592192 YJZJDEYNSGXRJK-UHFFFAOYSA-N 496.055 4.011 0 1 JIAF O=c1[nH]c2c(O)ccc(CCNCCc3cccc(CN[C@H]4C[C@@H]4c4ccccc4)c3)c2s1 73197803 CZNIURYYGSEJSM-PKTZIBPZSA-N 459.615 4.316 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081408 VIGTWRCGHFYZTN-HXUWFJFHSA-N 478.618 4.036 0 1 JIAF CCCC[C@H](Nc1nc(-c2cc(OC)c(OC)c(OC)c2)cs1)C(=O)NC[C@H]1CCCO1 82194623 VPUGGYRSGXWTTR-SJORKVTESA-N 463.600 4.102 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCc2ccccc2-c2ccccc2C1=O 95678701 KEOFNYFHDQHRAV-RZIGYZOXSA-N 473.617 4.239 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C 95679853 BPHAQERUQOHSPG-CEYNDMKZSA-N 459.631 4.031 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@@H]21 95888027 DUCVRELIWTZJHA-NMVJMZGASA-N 497.636 4.035 0 1 JIAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1 95902150 HYQMBLXITOJPAN-HFFYFMGZSA-N 487.556 4.032 0 1 JIAF Cc1cn(-c2cccc(-c3cc4cc[nH]c(=O)c4c(Nc4ccc(N5CCOCC5)cc4)n3)n2)cn1 96174456 QCVSDONMEDXZTH-UHFFFAOYSA-N 479.544 4.059 0 1 JIAF Nc1ncc(-c2ccc3nc(NC(=O)CCCN4CCOCC4)sc3c2)cc1C(F)(F)F 96283494 SGVKRAMSHKOGQX-UHFFFAOYSA-N 465.501 4.010 0 1 JIAF OC1C2(Cl)[C@@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@]3(Cl)C1(Cl)[C@]5(Cl)[C@@]24Cl 100066610 MBEIHNKADVMCJM-YIYOQZNMSA-N 492.655 4.410 0 1 JIAF in-man C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F 100418259 TXSGIOUUDTVDCZ-REDKUUPNSA-N 452.517 4.275 0 1 JIAF CCN(CC)CCN(CC)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168436195 FBRIICROTZLDDF-DXBBTUNJSA-N 488.470 4.406 0 1 JIAF O=C(Cc1ccccc1)Nc1ccc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)nn1 169698186 JFTRIYLDWXSBOI-UHFFFAOYSA-N 480.572 4.194 0 1 JIAF CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)ncnn43)C2)CC1 254015094 CAXBBGZEJPMNQW-ZRZAMGCNSA-N 490.615 4.082 0 1 JIAF CN1CCC(N2CC[C@H](NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)C2)CC1 299833381 RVRQRQKTOQUXNF-NRFANRHFSA-N 461.528 4.183 0 1 JIAF COc1cc(N2CCN(C(=O)Cn3cnc4cc(C(F)(F)F)ccc43)CC2)ccc1-c1cnc(C)o1 299871208 YBNURYJBYRWCCL-UHFFFAOYSA-N 499.493 4.376 0 1 JIAF Cc1ccnc2[nH]c(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)nc12 586926043 KSQURELADCIZCV-UHFFFAOYSA-N 456.568 4.107 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(Cl)cc3[nH]2)cc1 586952173 DGDCJPFRLCCYOK-SFHVURJKSA-N 464.975 4.069 0 1 JIAF Cc1ncsc1CCc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587027756 JJSZDCGRYJZMDI-UHFFFAOYSA-N 488.661 4.155 0 1 JIAF CN(C)CCOc1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587140405 JYUTWLBBVYMPJC-UHFFFAOYSA-N 472.517 4.249 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2nc(C)c(Br)cc2[nH]1 587180963 KIZHPPZWKPXXIG-ZETCQYMHSA-N 460.117 4.468 0 1 JIAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587181859 GCXZBNFGZXTNQJ-LLVKDONJSA-N 458.307 4.113 0 1 JIAF COC(=O)c1ccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587204751 SOGWGIWEKALKOH-QHCPKHFHSA-N 487.512 4.451 0 1 JIAF C[C@]1(c2cc(N3CCC(O)CC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343784 KOJWTSQKTXLCPF-XNMGPUDCSA-N 462.521 4.349 0 1 JIAF Cc1ccc(Cn2nc(C)c([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2SCC(=O)O)cc1 587410653 UUEYWEHCMLVQJM-HXUWFJFHSA-N 451.548 4.322 0 1 JIAF CN1CCN(C[C@@]2(c3ccc(Br)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587495712 FTWLWBTZPQANTF-RUZDIDTESA-N 469.423 4.436 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@H]2CN1C(=O)OC)CC(=O)c1ccc2c(c1O3)CCCC2 587518298 FFDHLRLNCQAWQV-LRVLZJQJSA-N 455.551 4.090 0 1 JIAF C[C@@]1(c2cc3c(cc2Br)NC(=O)CO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543032 HDPOBRZVHDTJIU-REWPJTCUSA-N 482.286 4.363 0 1 JIAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OCC(=O)O 587698646 ZGSQOAVPRSFKMA-YYSFKGJASA-N 458.711 4.337 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccccc2C(F)(F)F)N1 587715184 WWKSCALPDHDYSV-ZMZPIMSZSA-N 480.321 4.429 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587726976 ALUIWINQWLCMGS-DMZKTXOQSA-N 463.322 4.341 0 1 JIAF CCOC(=O)N1CCN(c2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)o2)CC1 587767486 QZZLYALKPHTUKG-ZUOKHONESA-N 466.351 4.083 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587843016 XTJNMFQNVSBHAU-QKKBWIMNSA-N 467.404 4.170 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2cnc(Cc3ccc(F)cc3)nc2)c1OCC 587945490 MGFBMHOGOXVKFU-UHFFFAOYSA-N 485.512 4.148 0 1 JIAF CC(C)Oc1ccc(-c2nnc(N3CCC(N4CCC[C@H](C(=O)O)C4)CC3)s2)cc1Cl 653708053 UGWHSEANSHAVLP-INIZCTEOSA-N 465.019 4.411 0 1 JIAF Cc1cccc2nc([C@@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c(Br)n12 962693280 ACUFRLHXPZPALO-DZGCQCFKSA-N 472.236 4.251 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12c1ccsc1CCN2Cc1ccco1 962708637 JHRLXXYUYDFTSD-CYFREDJKSA-N 460.596 4.415 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](CC1CC1)[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962719278 SWFJSUXXNVBUGP-RZAIGCCYSA-N 460.468 4.426 0 1 JIAF COc1ccc2c(c1)[C@](c1ccc(F)cc1)(c1c[nH]c(C(=O)NCCCn3ccnc3)c1)N[C@H]1CC[C@H]21 962995318 MUBUFPFWGIKDRI-AZIXZEHSSA-N 499.590 4.320 0 1 JIAF COc1ccc([C@@]2(CSc3nnc(-c4ccco4)o3)NCCc3c(C(=O)O)cccc32)cc1 963124363 POOPLLPXBDLVLQ-XMMPIXPASA-N 463.515 4.218 0 1 JIAF Cc1cc2c(cc1O)[C@](C[C@H]1CCC[C@@H](C(=O)O)C1)(c1cccc(Cl)c1)N[C@H](C(=O)O)C2 963506081 FCACSGZCBJYAPF-RNXPWJKRSA-N 457.954 4.478 0 1 JIAF CO[C@@H]1[C@H]([C@](C)(O)C(C)(C)C)[C@H]2CC[C@@]13Oc1c(O)ccc4c1[C@@]31CCN(CC3CC3)[C@H](C4)[C@@H]21 1772604748 WBANCDNNDMMESV-VBXCVCIMSA-N 467.650 4.270 0 1 JIAF Clc1ccc(-n2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 1857537959 FLBCUAOCYJDBRU-UHFFFAOYSA-N 469.936 4.393 0 1 JIAF O=S(=O)(NCCNCCCc1ccc(-c2c[nH]c3nccc-3c2)cc1)c1ccc(Cl)cc1 1857557955 KFJHQVLKIIPHNG-UHFFFAOYSA-N 469.010 4.336 0 1 JIAF COc1ccccc1NC(=O)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1 1857651026 UDAIGXFRPSVDEK-NRFANRHFSA-N 474.561 4.393 0 1 JIAF C[C@@H](CCC(O)(Cl)Cl)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356322084 USXNWTLURUZXKT-LIRXXZQZSA-N 463.486 4.488 0 1 JIAF C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356394450 CKPHIHBBFUKEIW-FPCJKFIQSA-N 492.660 4.326 0 1 JIAF C[C@H](CCC(=O)NCc1ccncc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356400429 ZCMMGXWHAKYRQX-MEZCMZJVSA-N 498.708 4.076 0 1 JIAF CCCCCCCCCNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2112224 RFKCINWRKOTKCZ-HFJWLAOPSA-N 452.599 4.459 0 1 JIAF biogenic CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@@H](NC(=O)Nc3nccs3)CCc3ccccc32)c1 13798818 VVZDLSQBFMXHTG-FQEVSTJZSA-N 492.605 4.343 0 1 JIAF CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)N[C@@H]4C[C@@]3(C)Oc3ccc(Cl)cc34)c2)CC1 15935206 DTQOWGJAXOYDTN-CJFMBICVSA-N 498.967 4.024 0 1 JIAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 28523848 WASNZPFVELUKFM-FQEVSTJZSA-N 460.925 4.211 0 1 JIAF O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCCCCCC1 33862203 JURBIQWNROWBJS-DVECYGJZSA-N 455.551 4.089 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1ccc(F)cc1)C2 72124720 TXILJKJKOYLCFT-FRIZHTMISA-N 466.460 4.197 0 1 JIAF CCCCOCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086171 VRWKZLAUQZPFJH-FQEVSTJZSA-N 472.563 4.078 0 1 JIAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCOC)nc1-c1cc(OC)c(OC)c(OC)c1 82144005 MMMRNXQBIHWOQC-UHFFFAOYSA-N 494.592 4.198 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2ccccc2OCc2ccccc2)C1 82198531 DWOLDUSHFSYVIQ-BJTUFNSYSA-N 496.648 4.189 0 1 JIAF COc1ccccc1CNC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN 84603477 AQRRJVYSRQOMOV-UHFFFAOYSA-N 486.450 4.315 0 1 JIAF Cc1ccc(S(=O)(=O)Oc2c(NC(=O)c3ccc(F)cc3)c(=O)n(C)c3ccccc23)cc1 84617617 CAAXZNBVYXSHRD-UHFFFAOYSA-N 466.490 4.006 0 1 JIAF COc1cc(O)c(C(=O)O[C@@H]2C[C@@]3(C)C2=C(CO)[C@H](O)[C@H]2CC(C)(C)C[C@@H]23)c(C)c1Cl 85810313 OMAGQTXDHXASNM-WJVLBZCBSA-N 450.959 4.014 0 1 JIAF in-man Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95599527 SNNGQIWZJPTSCI-QFZRFWILSA-N 452.551 4.339 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1 95701113 JOIZGMIMTXHCGU-CEYNDMKZSA-N 497.611 4.147 0 1 JIAF O=C(Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1)c1ccco1 95755418 OJHIJEYZUXZXDU-UHFFFAOYSA-N 451.529 4.407 0 1 JIAF Cc1cnc(N2CCN(CC[C@H]3CC[C@H](CC(=O)CC4CCOCC4)CC3)CC2)c2c1OCC2 100636990 BAVZRFOPHSRNJO-ZRZAMGCNSA-N 469.670 4.419 0 1 JIAF O=C(O)C[C@H]1COC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1 169195267 GXUZUPUMLJASRP-CQSZACIVSA-N 460.456 4.494 0 1 JIAF CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C\C=C\[C@]1(C)[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 169363525 BETWJVSOUGHVOY-PVIOKYMLSA-N 452.591 4.489 0 1 JIAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695257 ASVYEFAALCBOET-FCHUYYIVSA-N 476.529 4.255 0 1 JIAF COCCNC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1 201265483 MZJGGDNZYGMQEI-UHFFFAOYSA-N 477.609 4.369 0 1 JIAF N[C@H]1CCCN(c2nc(-c3n[nH]c4cnc(-c5cccnc5)cc34)ccc2Br)CC1 205253798 JIENEKDVIAAQIC-HNNXBMFYSA-N 464.371 4.162 0 1 JIAF CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)C1 205475089 BWXFEJNUNLLCCY-LGIRTZQISA-N 466.647 4.275 0 1 JIAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)N3CC[C@@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)c1 205484644 FPPGZNGQMWBSOU-AFOFSFCSSA-N 496.673 4.289 0 1 JIAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cc(F)cc(F)c3)ccc2=O)c1 206893678 WHSCVUUVANKVBK-UHFFFAOYSA-N 471.508 4.204 0 1 JIAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)C1=O 207182325 QJTHIJNIWCBEOX-VEVIJQCQSA-N 454.452 4.223 0 1 JIAF COc1cc2c(cc1OC)CN(C[C@@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 219743578 RZJMFLZFCKYXGP-HSZRJFAPSA-N 473.573 4.056 0 1 JIAF Cn1cc(-c2ccc3nc(NC(=O)c4ccncc4)c(Br)n3n2)c(-c2ccc(F)cc2)n1 220890324 WBAYGNLKDXQRKT-UHFFFAOYSA-N 492.312 4.346 0 1 JIAF Cc1cc(NC(=O)c2ccc(Cl)cn2)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F 223543892 GYMHODDGJSNQFR-KBXCAEBGSA-N 462.806 4.266 0 1 JIAF CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(C)=O)[C@]2(C)[C@@H]1OC(=O)/C=C/c1ccccc1)C(C)(C)O3 238762006 NHCPGNIHWLCSCD-KRGCJROASA-N 484.589 4.479 0 1 JIAF COc1ccc(CNCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc1OC 299856956 LKXSPUNMWHCHGA-UHFFFAOYSA-N 459.634 4.243 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(C(C)(C)C)c3[nH]2)C(C)C)cc1 586939314 UGUCXDHLMWNBOD-NRFANRHFSA-N 456.612 4.172 0 1 JIAF CNS(=O)(=O)c1ccc(CCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1 586945964 DYDHHFZJRXYVCZ-UHFFFAOYSA-N 462.291 4.038 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@@H]2CCCC[C@H]21 586957443 AOKMLCGNYQWXCB-AMDXRBSFSA-N 480.634 4.090 0 1 JIAF O=c1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)n1CCOc1ccccc1Cl 587064343 QQONNPQJDNRSHU-UHFFFAOYSA-N 488.935 4.183 0 1 JIAF CC(C)(C)OC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587585119 BGLXLNJKUVZSAI-RTMHETIGSA-N 497.544 4.444 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587694814 ANFZFVKKTXUNQY-YBTHPKLGSA-N 454.723 4.152 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cccc(OC(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587717345 KYYQJFWFIDZQIV-WIUDPPPLSA-N 486.284 4.365 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(c3ccc(F)c(F)c3)N=C2C(=O)O)N1 587724423 HVDCNEGVKCWTCC-WVDJIFEKSA-N 466.257 4.070 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2c1=O 587779427 SIHWMCQBPOWUCB-DAOPMYJZSA-N 473.342 4.404 0 1 JIAF COc1c2c(cc3occc13)OC(C)=C[C@@]21N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962633887 JKYGHYFBDNEFGQ-AOMKIAJQSA-N 461.392 4.479 0 1 JIAF COC(=O)C1(c2ccc(Br)cc2)CCC2(CC1)c1ccsc1CCN2C(N)=O 962701238 ADHWACDHPAKNEH-UHFFFAOYSA-N 463.397 4.328 0 1 JIAF C[C@H](Nc1n[nH]c2cc(NC(=O)N[C@H](COC(F)F)c3ccccc3)ncc12)C(F)(F)F 1772598774 BWGHLLQGHXSVPA-IINYFYTJSA-N 458.391 4.423 0 1 JIAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)C2CC2)CC1 1772611436 WXISPCUIRIOIFF-UHFFFAOYSA-N 499.633 4.005 0 1 JIAF CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1 1772656981 OPNZWUZVFPAJIO-SZPZYZBQSA-N 487.604 4.165 0 1 JIAF C=CC(=O)N1C[C@@H]2COc3cnc4cc(-c5c(O)cccc5F)c(Cl)cc4c3N2C[C@H]1C 1857556800 YZSYFOAFNHPZBJ-ZIAGYGMSSA-N 453.901 4.384 0 1 JIAF O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCCc1ccccc1)NC1CCC1 1857592015 UOKRJXVTLJCSOQ-UHFFFAOYSA-N 493.658 4.096 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(N=c3[nH]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 1857640148 LDFSEPZIHNXADO-UHFFFAOYSA-N 478.593 4.219 0 1 JIAF COC(=O)C1=C(N)Oc2ccc(Br)cc2[C@H]1CC(=O)c1ccc(Br)cc1 1857654404 WXJGDMACHJTNMJ-CQSZACIVSA-N 481.140 4.304 0 1 JIAF CC[C@H](C)CN=c1nc2c(c[nH]1)c(-c1ccc(CN3CCN(C)CC3)cc1)cn2[C@H]1CC[C@H](O)CC1 1857772976 YTOQTXOTRNNBQW-TUSQITKMSA-N 490.696 4.202 0 1 JIAF COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)nn1CC(C)C 1911573024 NVRLLJYQEJFAMG-IBGZPJMESA-N 465.550 4.039 0 1 JIAF COc1c(N2CC3=CCCC[C@@H]3C2)c(F)cc2c(=O)c(C(=O)N3CCSC3)cn(C3CC3)c12 1911575440 ILKYNGWPKRZEOO-MRXNPFEDSA-N 469.582 4.177 0 1 JIAF CO[C@H]1O[C@@H](OC)C2=C3[C@@]1(C)CC(C)(C)[C@@]31Oc3c(c(=O)oc4cccc(O)c34)[C@H]1C[C@@H]2C 2356395993 ZVJWMJZJFIRDRA-RCTBOHEPSA-N 454.519 4.461 0 1 JIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C=CC(C)=C[C@@H](CCO)COC(C)=O 2356396283 GNSIYVQSUYJKLR-HDQDOCHHSA-N 476.610 4.463 0 1 JIAF COC(=O)N1C[C@H](C)C[C@@H]2O[C@]3(CC[C@@H]4C(=C3C)[C@H](O)[C@@H]3[C@@H]4CC=C4C[C@H](O)CC[C@@]43C)[C@H](C)[C@H]21 2356633387 WPMPQHGQKMKABD-UBJVXMOFSA-N 485.665 4.452 0 1 JIAF CCCCC[C@H](C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@H](O)C[C@H]1OC(C)=O)OC(C)=O 2356801416 QPHCOPYVQIDEHH-OYTPZHDJSA-N 452.588 4.273 0 1 JIAF Cc1cccc(Cl)c1-n1nnnc1[C@@H]1c2ccccc2OCC(=O)N1CCc1ccccc1F 205858139 CTKMPIKRZBZQNC-DEOSSOPVSA-N 477.927 4.316 0 3 JIAF COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)c1 760622 JSJCUUWABHDIAH-LADGPHEKSA-N 480.605 4.250 0 1 JIAF CCOC(=O)c1cc(NC/C=C/c2cccc(C(=N)N)c2)ccc1OC1CCN(C(C)=N)CC1 13441112 PZVTYTRORJEOPM-WJFIXVFMSA-N 463.582 4.113 0 1 JIAF CC(=O)c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1 13490129 YMULDRNOFLOKTH-QGZVFWFLSA-N 450.388 4.495 0 1 JIAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@H]2C[C@@H]2Cn2oc(=O)[nH]c2=O)c1 13558146 KRSLIGYAOXNGIZ-VQIMIIECSA-N 487.434 4.495 0 1 JIAF O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1 14959446 NGRAPHDQXMLRBS-YIXXDRMTSA-N 463.597 4.241 0 1 JIAF CC(C)[C@H](C(=O)NCc1ccccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15956762 KTCXMOMIASAOKU-RLWLMLJZSA-N 478.980 4.198 0 1 JIAF biogenic CC(=O)c1c(C)c2cnc(Nc3ccc(N4[C@@H](C)COC[C@@H]4C)cn3)nc2n(C2CCCC2)c1=O 28476828 NXIIDIPOBBHKRL-HOTGVXAUSA-N 476.581 4.170 0 1 JIAF O=C(NC(=O)c1ccc(OC(F)(F)F)cc1)Nc1cccc([C@H]2CN3CCSC3=N2)c1 29390820 JNJVSCPGNSFXQT-MRXNPFEDSA-N 450.442 4.007 0 1 JIAF Cc1ccc(-c2cc(CN(Cc3cccc(Br)c3)[C@@H](CCCCN)C(N)=O)no2)cc1 29557414 DOXWBXDNJLZUBI-QFIPXVFZSA-N 485.426 4.398 0 1 JIAF CCN(CC)CCNC(=O)CCc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)n[nH]3)n2)cc1 34631757 XMAHDEYITIVOHY-UHFFFAOYSA-N 476.629 4.263 0 1 JIAF NC(=O)C1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1 40975958 CDYYTBCHMDFDIN-UHFFFAOYSA-N 473.552 4.193 0 1 JIAF CC(C)OC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 43919891 HTTPZAAVOWQBER-TTWYFBOPSA-N 452.591 4.484 0 1 JIAF NC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 49069758 UNYZXVQYBXGDJS-UHFFFAOYSA-N 451.490 4.223 0 1 JIAF O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)cc2ncn(CCCCCN3CCOCC3)c12 72172179 ULHSDUQTYIPHCV-UHFFFAOYSA-N 464.397 4.146 0 1 JIAF CC(=O)c1cccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccc(Cl)cc2)c1 82190933 MWXYYOGKJMRRML-UHFFFAOYSA-N 489.963 4.289 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(CCc3ccccc3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 85595308 GGPJMBFHKAKESN-AGNOKKEASA-N 478.541 4.368 0 1 JIAF biogenic,in-vitro COc1cccc(NC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c1 95571618 XOYJECHNHIKRBF-GGBAQWBSSA-N 470.573 4.213 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2OC[C@H](C)NC[C@H]1C 95663395 VSNOTZHHPOMKDC-ZMPRRUGASA-N 474.989 4.078 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95681005 JPNIXWGMFZUKBH-GNBJCERTSA-N 497.611 4.180 0 1 JIAF COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(C(N)=O)cn3)c3nccnc23)c1Cl 96173389 LBRUXXQSQSQDME-UHFFFAOYSA-N 498.326 4.367 0 1 JIAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@@H]3CCc4ccccc4[C@@H]3C2)CC1)c1ccccc1 100846089 ORPLAJNEPSJMDF-QPNVDGBVSA-N 451.636 4.262 0 1 JIAF Cc1ccc(C(=O)N2CCC(c3ccncc3)CC2)cc1NC(=O)c1ccc(N2CCC2)nc1 143526426 UDILJINTNSDZPX-UHFFFAOYSA-N 455.562 4.267 0 1 JIAF N#Cc1nc(C(=O)NC[C@H](C(=O)O)c2ccc(F)cc2)c(O)c2ccc(Oc3ccccc3)cc12 146754906 KHSRHHLDXAQVLN-NRFANRHFSA-N 471.444 4.342 0 1 JIAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695275 IWWLAXGNKQEFNJ-FCHUYYIVSA-N 478.570 4.334 0 1 JIAF COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1[C@@H]3C[C@](C(=O)O)(c4ccccc43)[C@@H]12 195478400 CJILBBFZBHOSEH-ZOQOYBMVSA-N 450.145 4.403 0 1 JIAF NS(=O)(=O)c1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1 204023181 VMKMBSOZDLASCF-UHFFFAOYSA-N 468.542 4.013 0 1 JIAF O=C(Nc1cccc(CN2CCC(C(=O)NCC(F)(F)F)CC2)c1)c1ccc(Cl)cc1 210662095 ZHUMBVIWUSFPAQ-UHFFFAOYSA-N 453.892 4.483 0 1 JIAF O=C(CCCCNC(=O)c1ccc(-c2ccc(O)c(C(=O)O)c2)s1)NCc1ccccc1 299819220 AXHJTDBTCOKAAR-UHFFFAOYSA-N 452.532 4.035 0 1 JIAF COC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1OC 586959964 MADXCXRHBAVRFL-XPGWFJOJSA-N 469.563 4.053 0 1 JIAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)cs2)cc1 587014117 LEQDYGBKVBCPRA-UHFFFAOYSA-N 485.591 4.272 0 1 JIAF COc1cc(OC)c2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc2c1 587172731 KQGOJJLAPDVEIL-HNNXBMFYSA-N 491.567 4.354 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344231 LSUWRZSHGVRBCY-YRLRHBCXSA-N 475.516 4.324 0 1 JIAF O=C1c2ccc(O)cc2O[C@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)[C@@H]1c1ccc(F)cc1 587357147 SKDRDNHOOZCMOQ-JPYGVMCBSA-N 452.478 4.045 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2)cc1 587531194 GMFFQSLMFALFPZ-VWLOTQADSA-N 452.576 4.129 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587580838 JLVVIUJHJJQYSV-DHLKQENFSA-N 472.453 4.115 0 1 JIAF O=C(CCN1CCN(c2ccccc2)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660031 BEPHBIHWJDBGHC-UHFFFAOYSA-N 456.521 4.055 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587683500 NOBMVQSGXVPHBK-YYSFKGJASA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(C)(C)O[C@@H]2[C@]2(O)C(=O)Nc3ccccc32)N1 587792041 KVXCGDIZRZOSQC-POAYHSMPSA-N 489.385 4.115 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(CO)cc12 587826403 KSEVHEGJDXOBAD-RKNYENMMSA-N 452.323 4.451 0 1 JIAF CC(=O)CC[C@]1(c2ccc(S(C)(=O)=O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587845513 BDVSYBGMMMSGLU-LRTDBIEQSA-N 468.388 4.139 0 1 JIAF COc1ccc([C@@]2(/C=C3\NC(=O)CS3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587853531 ACRQSUKVGSSWKY-KNFCLAEZSA-N 463.372 4.079 0 1 JIAF Cc1cccnc1[C@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966385 MIFCOCMYRFBGMO-HTAPYJJXSA-N 450.819 4.491 0 1 JIAF O=C(O)c1coc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963020756 QRNZPHGUCOXVEA-GHTZIAJQSA-N 464.861 4.354 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1cc(F)nc(N3CCCC3)c1)N(C(=O)c1ccccc1N)CC2 963163142 ZMZSVORZLZIDOB-RUZDIDTESA-N 476.552 4.208 0 1 JIAF CNS(=O)(=O)c1cccc([C@@]2(C)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1 963833441 VXDZNEPNNHZFLZ-AREMUKBSSA-N 461.587 4.064 0 1 JIAF Cn1c(=O)n(CCCO)c(=O)c2c([C@H](O)c3ccc(Cl)cc3)c(-c3cccc(Cl)c3)sc21 1772571598 MIWVSVIDXJEWIA-LJQANCHMSA-N 491.396 4.200 0 1 JIAF Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@@H](CN)c3cccc(Cl)c3)c(F)c2)c1 1772581813 SIKNTKLJXFRWCW-QHCPKHFHSA-N 478.959 4.262 0 1 JIAF COc1cc(C(=O)N2CC[C@H](O)[C@@H](C)C2)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772628577 JUKYMUDXJNGELI-BKTGTZMESA-N 461.921 4.455 0 1 JIAF CC(C)[C@@H]1CC[C@@H]2[C@@H]1[C@H](OC(=O)/C=C/c1ccccc1)[C@@]1(C(C)C)C[C@@H](OC(=O)CO)[C@]2(C)O1 1772653853 DBUNANQJITZEGC-KOEOTPNQSA-N 470.606 4.402 0 1 JIAF COc1cc(C=CC(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 2356740748 HVOLBQUGFVRMJR-WIJPHRNOSA-N 495.572 4.349 0 1 JIAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@]12C 36387238 DIUZCBHQVIRJDL-JYISGYRJSA-N 475.328 4.089 0 3 JIAF COc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1O[C@@H]1CCOC1 43065439 CLVUZWSRQXKIEX-CQSZACIVSA-N 476.480 4.498 0 3 JIAF CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3cccc(C(=O)N(C)C)c3)cnc12 61927153 JBNMIMQFGFOWEL-UHFFFAOYSA-N 496.615 4.080 0 3 JIAF CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](N)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 253918583 WEEZXTYSZCCMIM-VNGQLYDISA-N 463.574 4.073 0 3 JIAF O=C(O)Cc1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 2022173 PFDRRACKQLLEJV-DEOSSOPVSA-N 469.584 4.007 0 1 JIAF O=C(NCCOCCO)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4054870 IFCMYVHXQVIUFU-ILBGXUMGSA-N 464.949 4.224 0 1 JIAF O=C(OCc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 13832126 MNUXCXWZLFAWDA-OAQYLSRUSA-N 490.431 4.481 0 1 JIAF COc1cc2c(cc1OC)CN([C@H]1CCCN(CCCOc3ccc4c(c3)CCC4)C1)CC2 22930509 QRGOGDUIZWEWIP-VWLOTQADSA-N 450.623 4.484 0 1 JIAF CC[C@]1(c2ccccc2)NC(=O)N(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 22932278 KHKHAYYBYAWAEH-SSEXGKCCSA-N 482.628 4.251 0 1 JIAF CCCCN(CCCC)C(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 27101467 SYIKFXHBNVKPBF-GOTSBHOMSA-N 489.657 4.220 0 1 JIAF O=C(O)C[C@@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1 28568865 YTKGKCKBCJZBIX-MRXNPFEDSA-N 453.568 4.133 0 1 JIAF Cc1cc(N2CCCNCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 28568871 MXDUTTYBWQJNKC-UHFFFAOYSA-N 474.483 4.259 0 1 JIAF Cc1c(C(=O)NCCC2CCN(c3ccncc3)CC2)n[nH]c1NC(=O)c1ccccc1Cl 28711970 ZSIPLKUUXBKNRJ-UHFFFAOYSA-N 466.973 4.055 0 1 JIAF CCCN(CCC)CCCCNCc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1 38430814 VNHJKTRLVWVBOW-UHFFFAOYSA-N 451.663 4.327 0 1 JIAF Cc1ccc(NC(=O)c2ccnc(N3CCN(C)CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1 40407575 ZZAALKZEEDABCI-UHFFFAOYSA-N 483.616 4.201 0 1 JIAF CS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1 40975330 ZYXSSDCWHSHIPM-UHFFFAOYSA-N 495.567 4.062 0 1 JIAF CS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)[C@H](c4ccsc4)N4CCCC4)cc23)c1 72317678 JXDHXVLUKPWRCU-QHCPKHFHSA-N 480.615 4.471 0 1 JIAF CCCCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82068931 ATMCTUFCGVFEHL-QFIPXVFZSA-N 465.619 4.474 0 1 JIAF CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3OCC)n2)C1 82069417 GVBIFGRXSPYJEP-IBGZPJMESA-N 473.639 4.384 0 1 JIAF COc1cc(Nc2nccc(N3CCC[C@H](C(=O)Nc4ccccc4)C3)n2)cc(OC)c1OC 84618398 LCVXWQHPHBBICE-KRWDZBQOSA-N 463.538 4.101 0 1 JIAF COc1cc(C(=O)NC(=S)Nc2cccc(-c3cn4ccccc4n3)c2)cc(OC)c1OC 84757664 DWAVRWHGZVNIKQ-UHFFFAOYSA-N 462.531 4.154 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 95679466 SHLMCYSCOREIGE-GNBJCERTSA-N 497.611 4.180 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@@H](C)NC[C@H]1C 95686826 GLSDMRJECUHNNS-MCFFVMPBSA-N 474.989 4.078 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@H](C)CO2 95686913 TVFIPTUYDRXCGZ-LZCXECNNSA-N 496.652 4.224 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H]1CO 95877898 PYKGCKSOYKTFLK-AMDXRBSFSA-N 470.541 4.194 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)C[C@H](C)OC)c(OC)nn23)c(OC)c1 96172583 WOAYAUSSJQAEJU-HNNXBMFYSA-N 475.611 4.486 0 1 JIAF CCN(CC)CCS(=O)(=O)c1cc2c(cc1OC)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114800953 FMZLDPORNVUCFA-UHFFFAOYSA-N 479.602 4.034 0 1 JIAF CS(=O)(=O)Nc1ccc(S(=O)(=O)N(CCC(F)(F)F)c2cc3ccccc3s2)cc1 115230927 PBVVJRRJSDJBIQ-UHFFFAOYSA-N 478.539 4.421 0 1 JIAF COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3cccnc3)C3CC3)c2=O)cc1C 117109667 NQEBKHGKHQKYLO-GOSISDBHSA-N 484.944 4.256 0 1 JIAF Cc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3nnc(C)c-3c2N)cc1Cl 137486715 FLLMCYIPTFHEOZ-UHFFFAOYSA-N 452.971 4.028 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2 142778190 FJYJEQLNBGCTMQ-SXOMAYOGSA-N 468.663 4.132 0 1 JIAF CC1CCN(c2nc(C(F)F)ccc2CNC(=O)[C@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 145929440 KWIVOFFHASKQDZ-OAHLLOKOSA-N 498.571 4.186 0 1 JIAF CC1=CC[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4C[C@@H](O)[C@H]5C(C)(C)OC(=O)C=C[C@@]56C[C@@]46CC[C@]23C)OC1=O 149538806 XYEDKUVFIZKJOE-MVSMHRNNSA-N 498.660 4.481 0 1 JIAF COCC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(Cl)c1 202122845 OKHSITBCKZXSAM-HXUWFJFHSA-N 494.423 4.220 0 1 JIAF O=C(NCCN1CCC(O)(Cc2ccccc2Br)CC1)Nc1ccnc2ccsc12 220150546 JHLFMNNSLLFBLU-UHFFFAOYSA-N 489.439 4.250 0 1 JIAF NC1=N[C@@](c2cc(N[C@H]3CCc4cc(Br)cnc43)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226061009 OANSAWVWHAEMIE-WBZSCFCESA-N 467.289 4.276 0 1 JIAF C[C@@H]([C@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@@H](O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C 255197373 AXDCYYBJKVWQML-FYAZHEFMSA-N 482.709 4.336 0 1 JIAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(CC(=O)O)c2)c1 299871119 XUOQRJMTEYIJSL-UHFFFAOYSA-N 498.514 4.478 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccnc(Br)c2[nH]1 586935826 JIUNEHRNCLGTOZ-AWEZNQCLSA-N 469.430 4.110 0 1 JIAF O=[S@@](CCCc1nc2c(F)cnc(Br)c2[nH]1)c1ccc(Br)cc1 586960899 QWYXKXYXCRPNKS-QHCPKHFHSA-N 461.154 4.362 0 1 JIAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330179 MYCBHAMQTQTESI-UAKFDIDMSA-N 450.409 4.378 0 1 JIAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)(F)Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587706117 OWBTXBDRBVFOQH-XLFHBGCDSA-N 464.713 4.199 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2cccc(C(F)(F)F)c2)N1 587714374 PUJZLPYORGTVMN-ZMZPIMSZSA-N 480.321 4.429 0 1 JIAF CCOC(=O)/C=C1/CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587767669 JQWYKHUVQXMVCW-JGKYHXFDSA-N 497.405 4.448 0 1 JIAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 587784518 IDWQSNQWNWQXKO-GHMZBOCLSA-N 451.118 4.426 0 1 JIAF CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cncc3ccccc23)CC1 653779698 KXVBUWHQNVNMBC-UHFFFAOYSA-N 453.608 4.180 0 1 JIAF COc1ccc(OC)c2c1N(C)C=C(C(=O)O)[C@]21c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962642073 TZBHCJYZYGAQIF-SMSORMJASA-N 497.595 4.113 0 1 JIAF CN1C(=O)C[C@H]2CN[C@@](Cn3ncc(Cl)c(Cl)c3=O)(c3ccc(Cl)cc3)c3cccc1c32 963031245 TXMICGMYELCZND-NPMABZOXSA-N 489.790 4.201 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(C=C(Nc3nc[nH]n3)CC(C)(C)C1)N(C(=O)c1ccccc1N)CC2 963134418 ANTYSNYBIHXQFI-MHZLTWQESA-N 488.592 4.114 0 1 JIAF CN1CCc2c(Br)cccc2[C@@]1(/C=C1/NC(=O)c2ccccc2N1)C(F)(F)F 963268974 CNIKHLGIDVUEMR-OXRZLYTFSA-N 452.274 4.392 0 1 JIAF CCOC(=O)c1noc(-c2cccc(NC(=O)c3cc(Br)c(Br)[nH]3)c2)n1 1772576766 RFAOKUHDRNIOQI-UHFFFAOYSA-N 484.104 4.019 0 1 JIAF CSc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br 1772647927 ITPOEXNEQOEMQP-UHFFFAOYSA-N 494.480 4.110 0 1 JIAF Cc1c(C(=O)NCC(C)(C)CN(C)C)sc2[nH]cnc(=Nc3ccc(F)cc3OC(C)C)c12 1857550036 XWJQQYYUMDDTEX-UHFFFAOYSA-N 473.618 4.409 0 1 JIAF Cc1c(OC2CCC3(CC2)COC(C)(C)C3)ncnc1N1CCc2cc(S(C)(=O)=O)ccc21 1857574212 WVEXEDOIWDUCFB-UHFFFAOYSA-N 471.623 4.389 0 1 JIAF O[C@@H](COc1ccc2[nH]ccc2c1)CN1CCN(c2ccc(Cc3ccc(F)cc3)cc2)CC1 1857642729 HUKFYYFKUAPSMJ-AREMUKBSSA-N 459.565 4.460 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 2356329230 YNBSFMHIDVFUJB-RUCHZUDNSA-N 492.741 4.442 0 1 JIAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)c1 2356372798 MMKHKFDEQQNXSO-RQTOMXEWSA-N 479.694 4.063 0 1 JIAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@@H](CO)OC(=O)[C@@H](N)COC 2356470903 HSJPSWHAHDWCEF-PKTZIBPZSA-N 455.636 4.221 0 1 JIAF COc1cc(OC)c2c(C)cc(=O)oc2c1[C@@H](CCN1CCOCC1)c1ccc(N(C)C)cc1 13661160 PAJCYKYACUVGCG-NRFANRHFSA-N 466.578 4.039 0 3 JIAF Cc1cc2nc3n(c2cc1C)C[C@@H]1C[C@H](C(=O)NCc2cccc(Br)c2)N(C)[C@@H]31 36378307 LRIFKLKGLGSUDN-ZLGUVYLKSA-N 453.384 4.107 0 3 JIAF COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)cc(OC)c1 769740 FGBPLFPJQYMKBQ-AHKZPQOWSA-N 473.573 4.221 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O 1491201 ZYSDLLXOCRDCHJ-UHFFFAOYSA-N 478.524 4.135 0 1 JIAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 13609636 FSEVJYLGSSELNC-QHCPKHFHSA-N 465.475 4.151 0 1 JIAF NC(=O)C(=O)c1c(C2CC2)c(Cc2ccccc2-c2ccccc2)n2cccc(OCC(=O)O)c12 13758451 IXPNKTCIAAESNI-UHFFFAOYSA-N 468.509 4.206 0 1 JIAF O=C1[C@H](Cc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N1CSc1nc2ccccc2o1 26280688 DRSMPZCIYBFYPF-NRFANRHFSA-N 479.583 4.078 0 1 JIAF COCCOCc1sc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 27632308 RPTBVDQITSDSED-TYFAACHXSA-N 466.571 4.440 0 1 JIAF CNC(=O)CCn1ncc2cc(Nc3ncc(F)c(Nc4ccc(OC(C)C)cc4)n3)ccc21 35833736 RAGKXZDOOGXKJS-UHFFFAOYSA-N 463.517 4.376 0 1 JIAF O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1nc(O)c2ccc(Cl)cc21 40423239 ISEZVZXASOWMSG-UHFFFAOYSA-N 488.352 4.489 0 1 JIAF CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N[C@@H]2CCOC[C@@H]2O)C1 40954571 LMJUMWUXZFVMGC-BNDYYXHWSA-N 496.492 4.275 0 1 JIAF COCCCCN1CCN(c2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1 49055474 VZCLFPVBUQIVMT-UHFFFAOYSA-N 465.646 4.261 0 1 JIAF Cc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)[nH]c(=O)c2c1C 59856000 DWCWRMNZCYONIV-UHFFFAOYSA-N 465.648 4.454 0 1 JIAF O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccc(C(F)(F)F)c1 64559897 DGVSKSARXBTESP-UHFFFAOYSA-N 487.503 4.481 0 1 JIAF COc1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCCN2CCCC2=O)cc1 82185409 NBBQOHWMNMBDTQ-UHFFFAOYSA-N 474.540 4.266 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3cccc(Cl)c3)cs2)CC1 82193143 LZKUTKOMRNVNIP-IBGZPJMESA-N 463.003 4.169 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95663516 MUOYKNCDXYOFOR-JOCHJYFZSA-N 494.567 4.167 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873553 NXSUKCIPBKNRFE-VJGNERBWSA-N 480.605 4.106 0 1 JIAF CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2cc(F)ccc2F)[C@@H]1CO 95878109 PDKLCTBSCJFWFQ-AGRHKRQWSA-N 452.299 4.133 0 1 JIAF O=C1N(Cc2cccc(-n3cccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173097 MFNJDWIRSNXGEX-UHFFFAOYSA-N 452.562 4.225 0 1 JIAF COc1ncccc1CN1CCC[C@@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1 148669785 IMBYAXAZDBQKGC-HSZRJFAPSA-N 467.610 4.148 0 1 JIAF Cc1nocc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709585 UWZXPURMNCBPON-MGPUTAFESA-N 472.492 4.171 0 1 JIAF CS(=O)(=O)N1CC[C@H](N2CCC(c3cc(-c4ccc(Cl)cc4)nn3-c3ccccc3)CC2)C1 199888219 LMBKRPJSPIHQBT-QHCPKHFHSA-N 485.053 4.406 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)CCN1CCc2ccccc21 206935502 XTYKNGYBBMYZKH-XMMPIXPASA-N 498.004 4.187 0 1 JIAF COc1ccccc1N1CCN(CCCCN2C(=O)N[C@]3(CCCC[C@@H]3c3ccccc3)C2=O)CC1 474609324 PJVKIZKDVPRLST-GIGWZHCTSA-N 490.648 4.246 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@H]6C=CC[C@@H](C5)C6=O)[nH]c4c3)cc2)CC1 586883577 CDZYJTIKBRYDMN-GPXNEJASSA-N 497.643 4.244 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4oc5c(c4C)[C@@H](O)CCC5)nc3c2)cc1 586903373 JXBFPOBQLQRNBV-IBGZPJMESA-N 453.520 4.310 0 1 JIAF O=C1c2ccccc2-c2cc(-c3ccc(OCC(=O)N4CCOCC4)cc3)nc3ccc(O)c1c23 586988355 PUXOZXUAJADOJQ-UHFFFAOYSA-N 466.493 4.056 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1)c1cc(F)ccc1F 587140020 DUXLPTLBOYUJLI-UHFFFAOYSA-N 455.368 4.069 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@]5(N)C[C@@H]5c5ccccc5F)[nH]c4c3)cc2)CC1 587154855 TXVGTGCTOCITTE-BTYSJIOQSA-N 498.606 4.043 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCOCC3)c(OCC)c1)CC2=O 587475107 LZQBCSUTAFQDQW-DEOSSOPVSA-N 455.551 4.161 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517885 WSIKLRGZTLBGKB-CUNXSJBXSA-N 463.530 4.101 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)COC1(C)C 587583793 UXYOVBXIHWUQOM-XHNVNVPESA-N 455.507 4.485 0 1 JIAF CCn1ncc(I)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587738755 QMYZMSWXLYUKDX-JDNHERCYSA-N 478.147 4.207 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@@H]2N[C@H](C)Cc4ccc(F)c(Br)c42)OCO3)n1 587792412 HNVKMOJVYYOXTP-UZJPJQLHSA-N 476.302 4.211 0 1 JIAF C[C@H]1CCc2cc(C(=O)N(C)Cc3ccnc(Cl)c3)ccc2N1C(=O)c1ccc(O)cc1O 653663517 FVWCFDQTLRXQFX-HNNXBMFYSA-N 465.937 4.400 0 1 JIAF COc1cnc(Cl)nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653670291 RWEVXAYNUMFKQD-UHFFFAOYSA-N 462.893 4.459 0 1 JIAF C[C@@]1(c2cnns2)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962473340 IYODKWCKAVBHQD-AJTFRIOCSA-N 498.564 4.457 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cc(O)ccc1Br 963138673 HBPHKIJETFXNGW-KUHUBIRLSA-N 469.357 4.121 0 1 JIAF O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1 1857573808 DTSFWGSGVLNQNG-UHFFFAOYSA-N 497.642 4.199 0 1 JIAF COc1ccc(CN(CCN(C)C)c2ccc(C(=O)Nc3cc(Br)ccc3N)cn2)cc1 1857639476 DLHDECUXETURLF-UHFFFAOYSA-N 498.425 4.255 0 1 JIAF Cc1cccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccc2I)c1 1857751675 VMWOSFXPHGPMJJ-QGZVFWFLSA-N 474.220 4.209 0 1 JIAF C[C@@H]1O[C@H](OCCCCCCCCCC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356734646 FVKMIXWYNVQFGG-OVSKJSCNSA-N 461.555 4.411 0 1 JIAF COC(=O)[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC=C2c3c(ccc(C)c3C)CC[C@@]21CO 2356743460 FAAVLTKJIGJQGQ-JSQQEBPTSA-N 482.661 4.359 0 1 JIAF CCCCC[C@H](C)[C@H](CC[C@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC 2356770976 MUFBDUDXUKRSRU-UQAQOTMJSA-N 493.689 4.373 0 1 JIAF COc1ccc([C@H]2CC(c3cccc(Br)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958748 AWJGPLZFNOIBNB-JOCHJYFZSA-N 486.391 4.461 0 3 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3c(c2)OCO3)[C@@H]1c1cn(C)c2ccccc12 2468714 HOWLXNROERJZBX-RPBOFIJWSA-N 453.498 4.456 0 1 JIAF CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(C[C@H]2SC(=O)NC2=O)ccc1OC 3951185 VPKVBEKMKTYTGK-GOSISDBHSA-N 466.481 4.270 0 1 JIAF CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)c3ccc(OC)cc3)C(=O)O)cc2)c1 13488334 USRPEBNBSNPUHE-DEOSSOPVSA-N 475.545 4.319 0 1 JIAF CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1OC 26008768 PTQFXEBQLSKNCZ-OAHLLOKOSA-N 482.408 4.480 0 1 JIAF C[C@@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 26156417 DGTMIMHRRNWLRG-ACWOFJMJSA-N 452.334 4.390 0 1 JIAF CO[C@]12C=C[C@@]3(C[C@H]1[C@@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@@H]2O5 36221099 CPYPBXTZJKPBSH-UKIIKKKOSA-N 459.586 4.218 0 1 JIAF CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)Nc1ccccc1)C(N)=N2)C1CCCCC1 49807214 YRCIXIVWTRGEHV-UHFFFAOYSA-N 477.609 4.037 0 1 JIAF COc1ccc(NC(=O)Nc2cccc3c2NC(=O)/C3=C\c2[nH]c(C)c(CC(=O)O)c2C)cc1 53299000 MSYKIMYVTSPNJW-ODLFYWEKSA-N 460.490 4.404 0 1 JIAF CCN1C(NCCCOC(C)C)=N[C@@H](CCc2ccccc2)[C@@H](C(=O)NCCCOC(C)C)[C@@H]1C 66128980 BQCPIVFXMJXKFT-RNXOBYDBSA-N 488.717 4.020 0 1 JIAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82192898 VBJXSIWBUKBTFH-WIYYLYMNSA-N 474.985 4.073 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2cccnc2SC)C1 82219132 RGGLZZPBWPPMSF-QIJUGHKUSA-N 453.608 4.007 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2cccnc2Oc2ccccc2)C1 82219800 YVSIQHGIOHZGGU-IRLDBZIGSA-N 471.623 4.143 0 1 JIAF COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccc(CO)cc1 84586528 LWJXGNZUXMJONG-UHFFFAOYSA-N 463.968 4.101 0 1 JIAF CN(C(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12)C1CC1 84742548 DLSGITVPPHJBFA-LJQANCHMSA-N 460.590 4.370 0 1 JIAF O=Cc1ccc([C@@H](C2CCCC2)[C@H]2C[C@@H]([C@@H]3CC[C@H]4C[C@@H](O)C5(CCCC5)[C@@H]4N3)[C@@]3(O)CN23)cc1 85547713 SMDCKYVCIJEFRI-HZDOCQNFSA-N 478.677 4.227 0 1 JIAF biogenic,in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95716279 KSDXIMXOHJRZIS-MPCDZSKCSA-N 467.585 4.140 0 1 JIAF O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCCCCCO[N+](=O)[O-])cc(O)c12 96273326 JZPKLNNQLOSPDK-UHFFFAOYSA-N 457.435 4.084 0 1 JIAF COc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CCC6)C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 101573260 VKPNGGDFUCLVGV-WBWZXODPSA-N 486.587 4.434 0 1 JIAF CC(C)(C)c1ccccc1N1CCN(C[C@@H](O)COCCOc2ccccc2Br)CC1 103254605 XNCCODWIXGZEHB-HXUWFJFHSA-N 491.470 4.325 0 1 JIAF O=C(NC1CCOCC1)c1ccc(OCc2c(-c3ccc(F)cc3)noc2C(F)(F)F)nc1 141281931 VXSODAOHMBAYGE-UHFFFAOYSA-N 465.403 4.382 0 1 JIAF CCN(CC)CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168415300 PFNXUJAJXXNCSW-PLACYPQZSA-N 474.443 4.064 0 1 JIAF Cc1ccccc1/C=C1\CN(CCN2CCOCC2)C[C@@H]2C1=NC(=S)N[C@@H]2c1ccccc1C 169730306 HKQOTSGLCBVUJL-QINXTFQMSA-N 474.674 4.021 0 1 JIAF C[C@@]1(c2ccccc2)CN(c2cccc3cc(S(=O)(=O)Nc4ncns4)ccc23)CCO1 206121314 UIHBPMLKWAVTGJ-QHCPKHFHSA-N 466.588 4.244 0 1 JIAF O=c1ccc2ncc(F)cc2n1CCN1CCC(c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1 299823797 ADNZLSNERKFIHZ-UHFFFAOYSA-N 459.447 4.310 0 1 JIAF COc1ccc(Cl)cc1CN1C(=O)C2(CC2)c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21 299858820 UMBWCBQTKWUPFQ-UHFFFAOYSA-N 497.960 4.263 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(F)c(Br)c2[nH]1 586934948 DPVKRTDYRVHQNK-CQSZACIVSA-N 458.378 4.237 0 1 JIAF CN1CCN(c2ccc3nc([C@@H]4C[C@H]5CCCC[C@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)CC1 587024897 CGPLLFAAIVWSJC-FOVJLYNBSA-N 463.651 4.451 0 1 JIAF FC(F)(F)c1c(Br)ccc2nc(-c3nccnc3I)[nH]c12 587186407 KZNCGWCBDGPKHI-UHFFFAOYSA-N 469.002 4.406 0 1 JIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(Cl)cc(Br)c3[nH]2)cc1 587225690 RIGFORGOYOWWSF-UHFFFAOYSA-N 451.708 4.477 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1c(I)ccnc1N(C)C)CC2=O 587470091 CZPAAAQDQUBTIC-INIZCTEOSA-N 452.292 4.117 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc4nccn4c3)c(=O)c3ccccc23)cc1OCC 587668513 BJMPRIRZQNBBPY-UHFFFAOYSA-N 454.486 4.197 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)n1C 587704278 JBEXWBPVDOPANO-WYRIXSBYSA-N 459.306 4.379 0 1 JIAF COC(=O)CC[C@]1(c2ccc(O)nc2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961748133 IIESFKWLIYDWKT-SANMLTNESA-N 467.566 4.135 0 1 JIAF CCOC(=O)CC(=O)C[C@@H]1C(=O)CC(C)(C)C[C@]12c1ccsc1CCN2Cc1cccn1C 962396063 DXYFCTWCFBSPSD-RLWLMLJZSA-N 470.635 4.258 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@]1(CCc3c1cc1c(c3N)CCC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631741 LIRROJDCSAZOJX-NEKDWFFYSA-N 476.573 4.396 0 1 JIAF NCCc1ccc([C@]2(c3cccs3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)s1 962676866 XWMQPNHARGUVNC-JWQCQUIFSA-N 463.628 4.250 0 1 JIAF COc1cccc2cc3c(nc12)[C@@]1(NCC3)C(=O)Nc2c(Br)cc(OC(F)(F)F)cc21 963049976 XKGDSEZLDVZLOU-HXUWFJFHSA-N 494.267 4.246 0 1 JIAF CCOC(=O)c1nc(C)sc1[C@@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963141045 OIWPVINCDWZSMI-AREMUKBSSA-N 495.601 4.190 0 1 JIAF O=C(O)c1cc([C@@]2(Cc3ccccc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c[nH]1 963184821 UDTKWHNXGRYANW-VGOFRKELSA-N 478.854 4.470 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2coc(-c3ccc4c(c3)OCO4)n2)N1 963185363 RHISBVAJQIPGOZ-KDOFPFPSSA-N 466.799 4.431 0 1 JIAF O=C(O)c1ccc(COc2ccccc2[C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963220601 DZAXEZDEHVAWPH-ZCYQVOJMSA-N 454.482 4.200 0 1 JIAF COc1cc2c(cc1OC)[C@]1(CCC[C@H]1C(=O)C(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808840 UAWDSGPUCFNSET-XRHLQHRESA-N 496.510 4.282 0 1 JIAF COc1ccc(/C=C/C(=O)NCc2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)cc1O 1857579965 IYLACOIMNGSULX-DHZHZOJOSA-N 463.534 4.033 0 1 JIAF Cc1ccc(-n2ncc(C(=O)O)c2NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 1857656101 MMYCTXBNOKQKIY-UHFFFAOYSA-N 468.263 4.000 0 1 JIAF C[C@H]([C@H](O)[C@@H](O)[C@H](C)C(C)(C)C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356384711 WJAMDPDVVOJXLF-VQESYEAJSA-N 478.714 4.196 0 1 JIAF COC(=O)[C@H]1c2cc3c(cc2OC[C@@H]1c1ccc(O)c(OC)c1)CCc1cc(O)cc(OC)c1-3 2356554819 YVGXQJWKQSCZIE-IBVKSMDESA-N 462.498 4.313 0 1 JIAF CC(=O)O[C@](C)(CO)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@H](O)CC[C@@H]4[C@H]3CC[C@]12C 2356805109 ZPKOSITZIQPGAL-UIRTWIQWSA-N 494.713 4.068 0 1 JIAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356840624 MSVJAXOUDXFTCY-LGUVLNFLSA-N 498.689 4.388 0 1 JIAF COC(=O)c1cc2c(c3c4cc(C)ccc4n(S(=O)(=O)c4cccc(C)c4)c13)C(=O)N(C)C2 199732811 PEDITDWGXBGGHI-UHFFFAOYSA-N 462.527 4.021 0 3 JIAF COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccccc1Cl)C2 8598072 PKTLZPPHNLSIBK-UHFFFAOYSA-N 451.910 4.479 0 3 JIAF COc1ccc([C@H]2NC(=S)NC(c3ccc(S(C)(=O)=O)cc3)=C2c2ccccc2)c(OC)c1 103262513 KYMGEIKAWLXARJ-XMMPIXPASA-N 480.611 4.195 0 1 JIAF COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)cc(Cl)c1O 103931322 OACPPUQGFVWCOF-FQEVSTJZSA-N 460.958 4.357 0 1 JIAF CO[C@]12CC[C@@]3(C)[C@@H](CCC[C@@]3([C@H](O)C[C@@H](CCOC(=O)c3ccccc3)CN(C)C)O1)C2 100803073 KGGQAIGGEXFULW-HPGDAYDBSA-N 459.627 4.264 0 1 JIAF O=C(O)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1 26507316 QBFFFVNAKILYRI-UHFFFAOYSA-N 456.406 4.189 0 1 JIAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2Cl)n1 113972895 VLWFEBRQUXEKDY-IBGZPJMESA-N 480.011 4.216 0 1 JIAF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]21C 2356720241 UQWPDCZUALDLKH-VRGYTPOWSA-N 452.591 4.466 0 1 JIAF CN(C)C(=O)Oc1ccc2c(C[C@H](O)c3nccs3)c(Cc3ccccc3)c(=O)oc2c1 26492715 UCFAUWCEACDJTO-FQEVSTJZSA-N 450.516 4.177 0 1 JIAF C[C@]1(C2CCCCC2)O[C@@]2([C@@H]3CCC[C@H](CC4=CN[C@@H](N)C=C4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356872878 ZBVMDWWIRHPEQH-MNJLIPDNSA-N 457.703 4.499 0 1 JIAF O=C1CC[C@@]2(NC/C=C/c3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 36221636 SUEUOYXWDYAPQY-STNYYUMZSA-N 491.031 4.490 0 1 JIAF CS(=O)(=O)NC(=O)c1cc([C@@H]2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216250892 NRDOWNDKJKHYCI-CQMMPMSNSA-N 457.514 4.233 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(O)c3)cc2)cc1)C(=O)O 73140782 XIMVXQYMBNKLRP-HSZRJFAPSA-N 455.532 4.026 0 1 JIAF COc1cccc([C@@H](c2nnnn2C2CCCC2)N2CCN(C/C=C/c3ccccc3)CC2)c1OC 72102005 LKZSFKIRKJEJRB-UBWSOHEKSA-N 488.636 4.226 0 3 JIAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCCc3ccccc3)c2cc1OC 82128511 JQWCVMIVTWLSNT-UHFFFAOYSA-N 470.577 4.023 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)c2cccnc2SC)C1 82198241 KVQFWZWMOZMTAX-IEIRFRATSA-N 469.651 4.341 0 1 JIAF C[C@@H](N=c1[nH]c2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 1911573560 PVOMMKOWWKQREM-OAHLLOKOSA-N 479.968 4.373 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2C[C@H]2CCCO2)cc1 82187169 VMRNYFGRAKZKNT-OAQYLSRUSA-N 475.524 4.253 0 1 JIAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085182 XCAQJRBUNFJZLL-INIZCTEOSA-N 465.453 4.223 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cccnc2SC)C1 82198940 OXJXIFBILRVZAT-LDQXTDLNSA-N 459.587 4.220 0 1 JIAF CC(=O)N1CCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(-c4ccccc4)cc3)n2)CC1 82159332 FEXSYIYKKARXNQ-UHFFFAOYSA-N 469.589 4.105 0 1 JIAF CC(C)[C@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206287 YMBZHTQKQYVHSI-LJQANCHMSA-N 475.376 4.133 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N 82196562 VBSBBWPNYPDRNJ-NSMGAQIYSA-N 499.611 4.183 0 1 JIAF CC(C)c1sc(Cl)nc1C(=O)NCCc1nc(C(=O)Nc2ccc3c(c2)OCO3)cs1 230561266 QCSPZQXHJTXQAS-UHFFFAOYSA-N 478.983 4.330 0 1 JIAF COc1cnc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1 95559257 ZBFHVTYUERGXHJ-UHFFFAOYSA-N 478.446 4.046 0 1 JIAF O=C(O)[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 253638900 BAFNRJAFKSSKNK-ADGBJGEGSA-N 494.485 4.476 0 1 JIAF COCCOc1cccc2c(NCc3ccccc3)nc([C@H]3C(ON)=Nc4ccccc43)nc12 261176599 UZNIMEGGHRXVKN-QFIPXVFZSA-N 455.518 4.333 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299878203 IOGSYPLUTNJWOF-DFQSSKMNSA-N 464.950 4.047 0 1 JIAF CN1CCC[C@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 299876091 FAYPREHKDWBOPK-DQEYMECFSA-N 483.568 4.473 0 1 JIAF O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)Nc3ccccc3)c1)C2=O 653797765 HVSNRRDVKXIASK-UHFFFAOYSA-N 469.497 4.428 0 1 JIAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5nc(Cl)c[nH]c-5n4)(C3)C1)C2 587087212 JGDDUFYWDLREFG-APXORSLESA-N 465.772 4.360 0 1 JIAF FC(F)(F)COc1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)ccn1 587092139 SEJRABSFZFNOSR-UHFFFAOYSA-N 454.577 4.219 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(OC)c1 587484269 SFMKTOCXUQQRGK-SVBPBHIXSA-N 492.480 4.191 0 1 JIAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1C[S@@](=O)CC(=O)O 587368936 BPQGLMVVGVJLRN-HBWAUCPYSA-N 498.528 4.148 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)nc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240081 QVCQVQTYBGHDDO-YZIJFISFSA-N 451.365 4.275 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(O)c(I)c1 587566769 AJUNPZKDNKQJIC-YLJYHZDGSA-N 460.223 4.405 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3c(cc2[nH]1)OCCO3 587141034 NMDJIYQOAFGZRM-QGZVFWFLSA-N 453.923 4.192 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@H]2CCCC[C@H]21 586957446 AOKMLCGNYQWXCB-ZPZUNKDASA-N 480.634 4.090 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)n1C 587702045 CQQYPWKNIBTSKO-WYRIXSBYSA-N 459.306 4.379 0 1 JIAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587770544 QSGZJXJDPAGBHN-XNVILDLWSA-N 485.394 4.280 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(C(=O)O)c1N 587747284 PJPZBKQCMJCADG-JNDILOIQSA-N 481.321 4.239 0 1 JIAF COc1cc(OC)cc([C@]2(c3cnccc3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962971267 HLSNVLRCBGKCBX-HYBUGGRVSA-N 474.891 4.230 0 1 JIAF O=C(O)c1cccc2c1CCN[C@]2(c1ccc(CN2CCC2)cc1)c1cc(F)c(F)c(F)c1 963128424 AAVJLFWSEXOGPA-AREMUKBSSA-N 452.476 4.445 0 1 JIAF COc1ccc(Br)c([C@@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1 962660286 GIYPRIJWEQZCFP-PKTZIBPZSA-N 455.352 4.368 0 1 JIAF COc1cc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)ccc1OCCO 961779542 UAFDHLVVJVTANL-DEOSSOPVSA-N 454.567 4.307 0 1 JIAF C[C@H]1C[C@H]2C[C@@H](C1)C[C@H](N1[C@H]3CC[C@@H]1C[C@H](n1c(=O)c(N4CC[C@H]4C(=O)O)nc4ccccc41)C3)C2 1772599416 ZHAKSJXRYXIJIF-GRMPTNSGSA-N 490.648 4.443 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@H](C[C@@H]1C=CN(Cc3cccc(Cl)c3)C=C1C(N)=O)C2 1772638061 JEGKSGQGZBQTIZ-FUHWJXTLSA-N 452.938 4.117 0 1 JIAF COc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1 13553505 DCJJVODWUIJFPH-JOCHJYFZSA-N 465.619 4.291 0 1 JIAF CC(C)c1ccccc1S[C@@H]1C(=O)C[C@](CCCC(=O)N2CCNCC2)(c2ccccc2)OC1=O 169721698 LMPVWKYAIVRTNI-IXCJQBJRSA-N 494.657 4.284 0 1 JIAF CCCCCc1ccc(-c2cc(CCC(=O)O)c3c(=O)n(C[C@H]4CCCO4)c(=N)[nH]c3c2)cc1 1857643501 SWNKPSNZXWVRRI-JOCHJYFZSA-N 463.578 4.405 0 1 JIAF CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 760164 FIRJVFWGVVSBLK-IRLDBZIGSA-N 451.567 4.039 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 765418 CFCLZIHZFVHUDH-HSZRJFAPSA-N 495.595 4.285 0 1 JIAF CC[C@@H](O)CNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)c(OC)c1OC 774633 DWRZZNVLSTXRKV-CYBMUJFWSA-N 460.914 4.189 0 1 JIAF CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1 13837694 MWFDXNKLQQGWGN-UHFFFAOYSA-N 452.646 4.275 0 1 JIAF COc1c2c(cc3occc13)O[C@@]1(C)[C@@H](C2=O)[C@@H]2c3c(cc4oc(C)cc(=O)c4c3OC)O[C@H]21 14657319 ULDJWIXKVBYNMQ-MZFMZNHHSA-N 460.438 4.373 0 1 JIAF biogenic C[C@H](CN1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 22931026 VQZDZTOKSITKJO-AUSIDOKSSA-N 464.564 4.190 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@H](C2)N(CC2CCC2)CC[C@]341 26003248 UBWFIYNSACRSOO-UZIYYNMQSA-N 489.656 4.117 0 1 JIAF CC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)C(=O)Nc1cnc2ccccc2c1 29054827 ZKZMSGBLAWUJMG-DEOSSOPVSA-N 452.599 4.074 0 1 JIAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl 29125731 IWCRFNAAIPNCPO-UHFFFAOYSA-N 477.841 4.299 0 1 JIAF CCCC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1 35242596 LSBLBSMFNCZRSR-LJQANCHMSA-N 479.602 4.080 0 1 JIAF [O-][n+]1nc2c(I)cnn2c2cc(Oc3ccc4ccccc4c3)ccc21 43074978 VHGUPQDUIQPNOR-UHFFFAOYSA-N 454.227 4.066 0 1 JIAF O=C1C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cc(Cl)ccc21 45356521 ISAFSRRYTLGINY-UHFFFAOYSA-N 474.870 4.216 0 1 JIAF CCN1CCN(CCN2CCC3(N(C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 64361710 QAUIZIAWRXRZHE-HZVHRBLSSA-N 460.710 4.360 0 1 JIAF O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCCC5)cc4s3)c(F)c2)C1 73142116 GTELDWPOSOEFGR-UHFFFAOYSA-N 453.539 4.245 0 1 JIAF Nc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82075522 RKFCMQVMUYDTIR-JOCHJYFZSA-N 471.586 4.126 0 1 JIAF O=C(CNC(=O)c1csc(-c2ccc(Cl)cc2)n1)NCc1cccc(OC(F)(F)F)c1 82084774 JDTVZVSVWGVNAK-UHFFFAOYSA-N 469.872 4.408 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)CCc1ccccc1 82213941 ZXWZLMXLTLLNPE-CMQKCZBKSA-N 464.606 4.285 0 1 JIAF CC(=O)NCCN[C@@H](C)c1cnc2c(C)c(NC(=O)c3ccc(OCC4CC4)cc3)ccc2c1 84688209 HRYQXLHGNOJEHH-SFHVURJKSA-N 460.578 4.371 0 1 JIAF O=c1c(Cc2ccccn2)cc(-c2ccccc2)nn1CCCN1CCN(Cc2ccccc2)CC1 103219300 XVFPRDSAYDYUDF-UHFFFAOYSA-N 479.628 4.104 0 1 JIAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4ncccc4Cl)C[C@H]3C2)n1 116822134 NXILJGRGFJUIEF-CALCHBBNSA-N 451.933 4.156 0 1 JIAF C[C@@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1cccnc1 117513770 UEIIOMUQEUVWNY-CQSZACIVSA-N 455.440 4.305 0 1 JIAF Cc1ccncc1C(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168453449 HVBDFKQFJREXRY-CGXNFDGLSA-N 466.379 4.349 0 1 JIAF CCCCCCc1ccc(C(=O)NCCn2cc(C[C@@]34CCN[C@@H]3Nc3ccccc34)nn2)cc1 169327275 JKCNIIHZOWONGN-VSGBNLITSA-N 472.637 4.056 0 1 JIAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](C(F)(F)F)C1 169699325 GATKXKCLQKNCTC-JTQLQIEISA-N 486.470 4.435 0 1 JIAF CCN(C)C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709664 VXIVHQZGAVCMTK-LQBOVUBWSA-N 474.552 4.496 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 299849551 CBUDWRGEUSIPLO-ITUOGSSYSA-N 489.697 4.469 0 1 JIAF CCCCOc1cc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2cc1Br 586954802 HEWCNWSWOWPFCN-UHFFFAOYSA-N 493.427 4.071 0 1 JIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2[nH]1 586999814 IIBWNQAYQVRTAR-UHFFFAOYSA-N 489.225 4.098 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587088229 VWDVDEPOYXTETM-CLFYSBASSA-N 462.362 4.241 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(-c3cc(I)ccc3F)nc-2[nH]1 587182928 QPBYVJVNNCXFLW-UHFFFAOYSA-N 461.238 4.033 0 1 JIAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330175 MYCBHAMQTQTESI-BZOBEGFOSA-N 450.409 4.378 0 1 JIAF COC(=O)[C@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342037 YKDWNHYZSVHZQC-BNIKKZEQSA-N 485.508 4.202 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1c(O)cc(C)cc1O)(c1c(O)cc(O)cc1C(=O)OC)CC2=O 587481611 QVHFSZMMTXWIHA-HHHXNRCGSA-N 494.496 4.171 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587726979 ALUIWINQWLCMGS-XMHCIUCPSA-N 463.322 4.341 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587791934 JZJMAWOMJCDHLT-XUSGNXJCSA-N 452.320 4.464 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587841931 SNQYIZZJEYBMOC-NSPYISDASA-N 475.811 4.338 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(N3CCC(=O)CC3)nc2Cl)N1 587856086 XVZNQRMZXKFWJH-RFAUZJTJSA-N 458.784 4.491 0 1 JIAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2ccc(Oc3ccc4c(c3)CCC4)c(F)c2)c1OC 587946415 XVJWVXAOCSOYAD-UHFFFAOYSA-N 483.492 4.344 0 1 JIAF CCCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCCCCN)c1ccc(Br)cc1 653700694 FSDBMBMBSNNNKY-JOCHJYFZSA-N 460.416 4.174 0 1 JIAF CC(C)(C)[C@@]1(c2ccc(CC(=O)O)s2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962621561 ADDZMAAMJHQCLI-MGPUTAFESA-N 457.470 4.162 0 1 JIAF O=C(O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1O 963020555 QBALQKOKTWXYIW-NZQKXSOJSA-N 490.899 4.466 0 1 JIAF Cc1cccc([C@@]2(CC3OCCO3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1C 963152113 UEBUIFCJOUJOKV-KOSHJBKYSA-N 474.579 4.013 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 963183112 IOCCCXVALQZIKF-GJZGRUSLSA-N 465.758 4.103 0 1 JIAF COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccc1OCc1c(C)noc1C 963220706 FIQCLAROXCQGLV-RDGATRHJSA-N 459.502 4.116 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4)CC3)n2)c1 1772603439 UPBLGPGHCSTERK-UHFFFAOYSA-N 486.498 4.179 0 1 JIAF C[C@@H]1CN(c2ccnc3cc(C(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857568071 MVEUTESZFOKROF-HIFRSBDPSA-N 494.468 4.288 0 1 JIAF O=C1CS(=O)(=O)N(C(=O)c2ccccc2)c2ccc(Oc3ccccc3Br)cc21 1857771106 XOZXYCOJZVAFSD-UHFFFAOYSA-N 472.316 4.414 0 1 JIAF COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]3F)[nH]c2c1 2356336589 LVIJDVFEZBLVDQ-LPHOPBHVSA-N 451.420 4.107 0 1 JIAF CC(=O)O[C@@H]1C=C(C)[C@@H]2[C@H]3CC(C)=CCC[C@](C)(OC(C)=O)[C@@H](O3)[C@H]2[C@@H]1C(C)(C)OC(C)=O 2356765867 UOMBURBYNOYDKO-KYXAJDSWSA-N 462.583 4.288 0 1 JIAF NCCNCc1cc(Cl)ccc1N1CCN(C(=O)C=Cc2ccc(Cl)cc2Cl)CC1 2356818453 DUAFPZACEFJNQR-UHFFFAOYSA-N 467.828 4.057 0 1 JIAF Cc1ccc([C@H]2C[C@H](C(F)F)N3NC=C(C(=O)Nc4cnn(Cc5ccccc5C)c4)C3=N2)cc1 104007944 MFMAXOPRRKNYSO-DHIUTWEWSA-N 476.531 4.368 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 771924 FHGYNHFHWMNCER-LJGDZFJRSA-N 460.530 4.036 0 1 JIAF CC(C)NC(=O)N1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1 4238113 NWPOSXOZUXTHDU-UHFFFAOYSA-N 451.411 4.380 0 1 JIAF CCOC(=O)CN(Cc1ccccc1)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1 27521492 PBZZRDPUNAOUCX-LVZFUZTISA-N 499.567 4.185 0 1 JIAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3nccs3)cc2)nc1 28572514 KBRVQKZQCHBCQF-UHFFFAOYSA-N 450.467 4.480 0 1 JIAF Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CC(C)C)C(=O)CO5)CC3)cccc2n1 28954166 FBMSAIJAXIAMBH-UHFFFAOYSA-N 488.632 4.121 0 1 JIAF FC(F)(F)c1cc(N2CCN(c3ccc(-c4ncns4)nn3)CC2)cc(C(F)(F)F)c1 38153798 YHDNUZSUXCWPFT-UHFFFAOYSA-N 460.407 4.359 0 1 JIAF C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CCC(C)(C)C)CC(=O)N1CCOCC1 40952480 GFEIJHATAPBSQT-ROUUACIJSA-N 487.563 4.193 0 1 JIAF O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CCCn1ccnc1)OCCO3 58541759 ZHFAGNOZIXOCPT-UHFFFAOYSA-N 450.498 4.179 0 1 JIAF CCCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)nc21 66101106 OHDSXSPPYRNAHQ-HNNXBMFYSA-N 462.905 4.210 0 1 JIAF Cc1ccccc1-n1c(Cn2nc(Br)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88345651 VBXHOCIRRABFDD-UHFFFAOYSA-N 475.350 4.140 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@H](C)CO2 95687080 MUZSUMAYYRPTFF-UZINWLIJSA-N 481.637 4.084 0 1 JIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)c2ccc3c(c2)OCO3)[C@@H]1CO 95878179 GRGSXQJASNVNJF-CHZKFRDHSA-N 460.505 4.236 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95878194 SYIXWYWRRHULIX-RZTXVSJASA-N 468.550 4.040 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@H]21 95888028 DUCVRELIWTZJHA-PFATUAPWSA-N 497.636 4.035 0 1 JIAF O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc2cn[nH]c2c1 96922827 TXKUSTGJUBOQMK-UHFFFAOYSA-N 466.526 4.474 0 1 JIAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(NC(=O)CC3CC3)cc2F)CC1 103227831 BORLQCCBXQSZKN-AREMUKBSSA-N 466.601 4.296 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 142191121 DNFJSIPZGYBGON-HHWLVMCRSA-N 468.546 4.364 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(F)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 169327870 LZVMJFSZBVBIQD-WRALFONMSA-N 450.441 4.280 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)c2cnc(N)nc21 169707804 RAMBKWOHJCPQDQ-UHFFFAOYSA-N 482.466 4.420 0 1 JIAF O=C(Nc1cc(Cl)cc(Cl)c1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724945 ABMZELKNPTZRRB-MSOLQXFVSA-N 459.333 4.439 0 1 JIAF CCOC(=O)C1=C(Nc2cc(C)cc(C)c2)C(=O)N(c2cc(C)cc(C)c2)[C@@H]1C(=O)OCC 299826622 MKIPVHGBQWSCAA-QHCPKHFHSA-N 450.535 4.128 0 1 JIAF O[C@](CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)(Cn1cncn1)c1ccc(F)cc1F 299862877 KFSSXONAQANKRY-IBGZPJMESA-N 483.331 4.328 0 1 JIAF COC(=O)c1ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 586925198 CVFJSVDKPHIRGK-UHFFFAOYSA-N 499.589 4.190 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(C(=O)O)cc3[nH]2)CC1 586925389 FIMCMTGXJQWXJU-UHFFFAOYSA-N 485.562 4.101 0 1 JIAF COC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1OC 587024621 BQGJBYWYCSMNTB-MNEFBYGVSA-N 453.564 4.495 0 1 JIAF COC(=O)c1cccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587204299 OYDCAOFLZPOFOM-QFIPXVFZSA-N 487.512 4.451 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(Br)c(OC)c2F)CC(=O)c2cc(C)cc(N)c2O1 587382290 PKICMQMBPFQOAB-NRFANRHFSA-N 466.303 4.301 0 1 JIAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)N(C(=O)CC(C)=O)c1ccccc1C)CC2=O 587470621 URQZGHPNXLSKGI-SANMLTNESA-N 451.519 4.306 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3nn(C)cc3Br)c(=O)c3ccccc23)cc1OCC 587668975 PTATZUCJUSQYLM-UHFFFAOYSA-N 497.349 4.045 0 1 JIAF COC(=O)[C@@]1(c2ccccc2Br)N[C@H](C)Cc2ccc(F)c(Br)c21 587675475 BUUYMXNGZRJXTD-MGNBDDOMSA-N 457.137 4.302 0 1 JIAF COc1cccc([C@]2(c3ccc(C(=O)O)cc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962768377 RGWMUTXCXZSDSV-URXFXBBRSA-N 455.432 4.331 0 1 JIAF COc1ccc([C@@]2(c3cc(C)ccn3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c(OC)c1 962769336 RXXPPGYRHLDKSH-YKSBVNFPSA-N 456.464 4.345 0 1 JIAF C[C@@]1(c2sc3nsc(SCCN4CCCC4)c3c2N)NCCc2c(C(=O)O)cccc21 963129547 GVIGXDZPFZHXKL-JOCHJYFZSA-N 474.677 4.235 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](CC2OCCO2)(c2ccc(F)cc2)N1 963188963 UTBSFTIVWPMYFK-YLJYHZDGSA-N 459.823 4.103 0 1 JIAF CCO[C@H]1C[C@@]2(c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)C12CCOCC2 963446348 JZOYKAHLPNXNGB-UXWDXCIHSA-N 474.557 4.121 0 1 JIAF COc1cccc2c1NC(=O)[C@]21c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963929352 UUFWVADPPCMUQC-RUZDIDTESA-N 490.951 4.033 0 1 JIAF COc1cc(/C=C/C(=O)N[C@H](CC(C)C)NC(=S)Nc2ccccc2)cc(OC)c1OC 1772631144 GIFLLPTVQVRLTB-VIOKTNGOSA-N 457.596 4.201 0 1 JIAF O=S(=O)(Nc1nccs1)c1cc(F)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F 1772652587 YWHORTHUKKOQBZ-LJQANCHMSA-N 480.537 4.219 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc(F)cc3)o2)[C@H]1NC(C)=O 1857545532 RLPLBTQPCQEOFY-QPTUXGOLSA-N 458.530 4.037 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)nc3n2)cc1Cl 1857576264 AUKXRJLEMFVDHC-AWEZNQCLSA-N 473.961 4.170 0 1 JIAF Cc1cc(-c2cncc(F)c2)cc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c1 1857581614 LQBJVNQSVUTKCW-UHFFFAOYSA-N 450.491 4.233 0 1 JIAF COc1cc(C=CC(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc(OC)c1OC 1857621798 KSVAXUIERUPYLN-UHFFFAOYSA-N 455.511 4.436 0 1 JIAF O=C(N=c1cccn[nH]1)N1CC(C=CCc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)C1 1857621804 RHHTZMPLSHSVIO-UHFFFAOYSA-N 455.440 4.367 0 1 JIAF COc1cccc(CN(Cc2c(F)c(F)c(F)c(F)c2F)c2cccc(S(N)(=O)=O)c2)c1 1857631675 ZANXMXFWWINHSF-UHFFFAOYSA-N 472.435 4.245 0 1 JIAF CC(C)(N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1 1857648644 AUMUDSIJXFAGAL-UHFFFAOYSA-N 457.559 4.058 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@H]3C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356696938 ZZRNFVYWABANJH-HQXQDIETSA-N 470.562 4.012 0 1 JIAF CCCCN1C[C@H](COCc2ccccc2)Oc2cc(Br)ccc2S1(=O)=O 61931257 KCJIWLCJKYAUFA-GOSISDBHSA-N 454.386 4.218 0 3 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)c1 769736 SHPMBNCWYCHDHA-AHKZPQOWSA-N 473.573 4.221 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCc2ccccc2N)cc1 771605 KMPXNDSFDNONQD-AZGAKELHSA-N 459.546 4.474 0 1 JIAF O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1 13493013 IVQOPWPGYZWSKH-UHFFFAOYSA-N 484.579 4.431 0 1 JIAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C=C/Cn2oc(=O)[nH]c2=O)c1 13558130 NSNXEAAXFVIWJN-HWKANZROSA-N 473.407 4.404 0 1 JIAF O=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@H](CCCc2ccc3c(n2)NCCC3)C1=O 13587683 ILIAIJBQDWEDLF-CYFREDJKSA-N 458.562 4.375 0 1 JIAF Cc1cccc2c1c(C(=O)CN1CCC(n3c(C)nc4cnccc43)CC1)cn2C(=O)N(C)C 13776704 JPNOFTWFUNXWBC-UHFFFAOYSA-N 458.566 4.052 0 1 JIAF CC1(C)CC(NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)CC(C)(C)N1 15959621 WYWNIVVOBLWGKZ-ISKFKSNPSA-N 456.590 4.063 0 1 JIAF biogenic CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(CCC1CCCCC1)C2 26508365 XZIITQXUTRLVIH-AREMUKBSSA-N 497.680 4.094 0 1 JIAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@H](NC(=O)c3ccccc3)CCc3ccccc32)c1 26577818 OBWVKNHXJZRSTK-XMMPIXPASA-N 470.573 4.495 0 1 JIAF Nc1c(Cl)cc(C(=O)N[C@@H]2N=C(c3ccccc3)c3cccc4c3N(CC4)C2=O)cc1Cl 27209931 MABMHLIIZQNUOT-QFIPXVFZSA-N 465.340 4.072 0 1 JIAF CCOc1cc2nc(CN(C)C)nc(Nc3cccc(-c4csc(C(N)=O)n4)c3)c2cc1OCC 27300450 HXJMJOOITWTRGB-UHFFFAOYSA-N 492.605 4.455 0 1 JIAF O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1 28564159 DZOZBHZWCFMSKH-QHCPKHFHSA-N 455.963 4.391 0 1 JIAF CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1c1ccc(F)cc1 34073730 ADXKCSSQQQNHHM-IBGZPJMESA-N 457.527 4.170 0 1 JIAF COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(N)c(I)c3)cc2)C[C@@H]2CC[C@H]1N2C 36271672 MFUUWFHGRHGRRX-NLEAXPPASA-N 476.358 4.280 0 1 JIAF COC(=O)/C=C/C=C/C=C/C=C/C(=O)O[C@@H]1CC[C@@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC 38660032 NWHKXUNHXNCFFG-HUXCNCJGSA-N 472.578 4.004 0 1 JIAF Cc1cc(C(=O)Nc2ccc(CNCCO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C 40972632 QCVJLFVDIQWZNQ-UHFFFAOYSA-N 471.001 4.262 0 1 JIAF Cc1noc(-c2ccccc2)c1CN1CCC[C@@]2(CC(C(=O)NCc3cccc(F)c3F)=NO2)C1 45192428 UFEVMHXUQQRHAP-AREMUKBSSA-N 480.515 4.356 0 1 JIAF Oc1ccc(CCCNc2nc(NCc3ccccc3-c3ccccc3)nc(N3CCNCC3)n2)cc1 45210913 VXYDXZMTAZLRPX-UHFFFAOYSA-N 495.631 4.311 0 1 JIAF CN(C)C(=O)C[S@](=O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 66077346 JZOQXIFAZOEDKC-HSZRJFAPSA-N 459.203 4.138 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3Cc4ccccc4C3)C(=O)[C@H]2C1 72175203 CARPNJBNMSFCHY-RUZDIDTESA-N 466.541 4.001 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(C)C 82070161 ZCXRCXPYRPUAKQ-QHCPKHFHSA-N 456.631 4.423 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)OC[C@@H]3CCCN3C)co2)cc1 82074007 IZQVLRKEIJUGKS-FQEVSTJZSA-N 457.571 4.010 0 1 JIAF COc1ccc(-c2cnnn2-c2cc(Br)c(OC)c(Br)c2)c(O)c1 82157101 QLQGNEVWHFSINZ-UHFFFAOYSA-N 455.106 4.182 0 1 JIAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 82213921 HAFNSQYPNBULPS-SQMFLSJESA-N 494.632 4.040 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3C)cc1 95793497 FNXFPPYQKSYJER-XSBVVTFOSA-N 475.633 4.336 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H]1CN(C)C 95854215 INADRKJOEXIRSH-LJKQEARRSA-N 490.604 4.266 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21 95878268 IUWZBQSANHFIMZ-IHLLOCCUSA-N 456.514 4.170 0 1 JIAF CNC(=O)CCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1 96921648 CEPCAJJBTAMCID-UHFFFAOYSA-N 487.963 4.154 0 1 JIAF Cc1nc2cc(-n3ncc(C(=O)c4cc5c(NCCc6ccncc6)cccc5[nH]4)c3N)ccc2[nH]1 150095821 QIRFTSVGPCWENL-UHFFFAOYSA-N 476.544 4.401 0 1 JIAF CCNc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cccnc5)c4)ccnc32)ccc1C(N)=O 169703581 DFYDIQVJCGDIFL-UHFFFAOYSA-N 492.465 4.218 0 1 JIAF CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@@]35CO[C@@]6(C)O[C@@]43CC[C@H]65)C2)O[C@@H](C)[C@@H]1N 255274772 WBFUKUDNJLPCFA-OGCLAPISSA-N 475.670 4.387 0 1 JIAF NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Cl)cc2)c1 473114322 MTODYOPHGSFTGW-UHFFFAOYSA-N 486.915 4.094 0 1 JIAF Ic1cccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586969823 OQBSUJSFWHRZII-UHFFFAOYSA-N 478.271 4.239 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@](F)(Cl)C(F)(F)F)nc12 587090665 USJPOASCMRENFT-LJQANCHMSA-N 494.815 4.458 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2c(Br)cnc(Cl)c2[nH]1 587180833 PXKSVJNCFPTBRI-UHFFFAOYSA-N 479.503 4.236 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1 587185110 XDVWUQRKYMGESP-DHZHZOJOSA-N 481.359 4.368 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cc(N)nc6ccccc56)[nH]c4c3)cc2)CC1 587253207 DASBXPMSAJTCHF-UHFFFAOYSA-N 491.599 4.360 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(-c2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)o2)cc1 587447700 DAUUALGOGRTEDE-CLOONOSVSA-N 467.543 4.474 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1cc(I)c(O)c(OC)c1)CC2=O 587471968 NMSUXVWYIZLPKO-MRXNPFEDSA-N 454.260 4.370 0 1 JIAF COc1cccc([C@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587588768 LMNCKGUYDSAFQL-BKMJKUGQSA-N 457.438 4.333 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cn1 587867962 TVWWIFTXBKVGFH-UHFFFAOYSA-N 493.442 4.297 0 1 JIAF COC1=C(c2cccc(OC)c2)Oc2ccccc2[C@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963022388 IVAUVDJDQZNUQI-KWMCUTETSA-N 454.526 4.400 0 1 JIAF CSc1ccc([C@]2(CCC(=O)O)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963135561 DXHDKLSPGLHDOS-OPAMFIHVSA-N 478.592 4.220 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cnn(-c3ccc(Cl)cc3)n2)N1 963179656 MOXMUAXNDRXIIX-GUYCJALGSA-N 457.239 4.281 0 1 JIAF CON/C=C/[C@]1(c2ccc(-c3ccccc3)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963225298 JONHUHVSJSYPBW-KYWSGYILSA-N 451.526 4.409 0 1 JIAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1cccc2[nH]ccc12 1772607127 OLROTTPBNXJCBZ-MRXNPFEDSA-N 456.575 4.448 0 1 JIAF C[C@H](NC(=O)[C@@H]1CCC(=O)O1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772629634 FEGDYXJOBXKFSH-AJHZIAPWSA-N 466.553 4.385 0 1 JIAF C[C@@H](CO)NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772635414 QMSYTNJGTPUNJN-HNNXBMFYSA-N 493.926 4.090 0 1 JIAF C=CC(=O)Nc1ccc(-n2nc3c(O)n[nH]c(=N)c3c2-c2oc3ccc(Cl)cc3c2C)cc1 1857566266 ACXLCIADWYPDHD-UHFFFAOYSA-N 460.881 4.433 0 1 JIAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@@H]2[C@H]3C)cc1 2356320316 WQUFYJCOTSLWEP-LOINCGGZSA-N 497.661 4.372 0 1 JIAF COc1c(C)c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c2c(c1C(=O)O)[C@H](O)OC2=O 2356325124 VXXREXCZEJDFCH-CLOVSJEASA-N 476.566 4.236 0 1 JIAF C[C@H]1CN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@H]3C[C@@]2(C1)C(=O)N4C 2356718232 OJUDPWATXOUJOB-KBPBFTJUSA-N 461.606 4.057 0 1 JIAF CCO[C@@H]1C=C(CCC[C@H](O)CCC=C(C)CCC[C@@H](C)C[C@]2(O)C=C(C)C(=O)O2)C(=O)O1 2356799295 UGOCBUUDUANLSS-BLZYYQICSA-N 464.599 4.478 0 1 JIAF C[C@]1(C(=O)NC2CCN(Cc3ccccc3)CC2)CCN1Cc1ccc(OC(F)(F)F)cc1 61905800 OKJNREWLJNNZTL-XMMPIXPASA-N 461.528 4.330 0 3 JIAF COc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)cc1 4793325 OHEQSFKVGCQAPT-IZZNHLLZSA-N 453.542 4.414 0 1 JIAF C[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)N[C@@H](C)CCCCNC(=O)OC(C)(C)C 6018447 WNFRXUVKTJASSL-ROUUACIJSA-N 458.644 4.453 0 1 JIAF Cc1ccccc1C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 13489952 UXJLFDVGMYBSCE-ONYUMWGVSA-N 472.633 4.178 0 1 JIAF COCCN(CC1CC1)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794736 FZPHPVPZFCMSGQ-UHFFFAOYSA-N 459.392 4.268 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 27196694 RGINBXZZDLGYDX-YZQDCZRGSA-N 464.599 4.390 0 1 JIAF CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O 34656468 RMKCVIBEARVAGQ-PDWSONSMSA-N 474.601 4.043 0 1 JIAF O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NC[C@H](CN1CC[C@H](O)C1)O2 38149712 LZNGOWRILRYSPJ-RBUKOAKNSA-N 495.004 4.007 0 1 JIAF CCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1 45300638 JEQYPTSYIYWQSD-UHFFFAOYSA-N 451.490 4.478 0 1 JIAF CC(C)(C)C(=O)OC[C@]1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1 45495706 KMPGRUZTTGQTAZ-TURBDRAGSA-N 454.363 4.375 0 1 JIAF C[C@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(CC3CCCCC3)c(=O)n21 82211815 RTVBVTLKTFHLGK-AWEZNQCLSA-N 452.477 4.088 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCc1ccc(F)cn1 95554096 BTTKDIOGEICZEV-OAQYLSRUSA-N 473.426 4.175 0 1 JIAF CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)C[C@@H]4C)cn2)CC1 113824177 YEJNYTDLBBGDQT-KRWDZBQOSA-N 482.592 4.327 0 1 JIAF CN1CCC(NC(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1 118101821 CUWJNDQSCHRSLF-UHFFFAOYSA-N 490.567 4.228 0 1 JIAF CCOC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)nc4c32)CC1 118549433 GNXZUOBKPLODBE-UHFFFAOYSA-N 482.544 4.292 0 1 JIAF CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2)S(=O)(=O)CC1CC1 140460263 ZJCVLYRNWRBTDY-NSOVKSMOSA-N 482.690 4.474 0 1 JIAF C=CC(=O)N1CCC(Oc2cc3c(NCc4cccc(Cl)c4)ncnc3cc2OC)CC1 141093582 SYLKVKDDTBQKLL-UHFFFAOYSA-N 452.942 4.460 0 1 JIAF CC(C)(C)NC(=O)[C@@H]1c2ccc(NS(C)(=O)=O)cc2C(=O)N1Cc1ccccc1-c1ccccc1 143460620 HCECWVJFGDUUDI-DEOSSOPVSA-N 491.613 4.337 0 1 JIAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c(-c3ccccc3)c[nH]c2=O)cc1 169348225 RGBDKGIPGVCYBW-QHCPKHFHSA-N 464.525 4.404 0 1 JIAF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@@H](C)[C@@H]21 169355340 AEFCHFDXZTVNCV-JNDHHHJFSA-N 454.548 4.378 0 1 JIAF Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OCc4ccccc4)c3)s2)nn1 169698282 UCIUZSBHDQZRMX-UHFFFAOYSA-N 474.590 4.236 0 1 JIAF CCNC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709654 JXOXZWITUNUCSR-MDKPJZGXSA-N 460.525 4.153 0 1 JIAF CO[C@@]1(CC2=CCC[C@]34C[C@]23C(=O)O[C@H]4c2ccoc2)C[C@H]([C@]2(C)C=CC(=O)O2)C(C)(C)O1 238735450 ZCMPVWIGORVOPF-KWMXXHOFSA-N 454.519 4.394 0 1 JIAF CC(=O)NC1=NN(C(C)=O)[C@]2(C[C@H](c3ccccc3)N(C(C)=O)[C@H](c3ccccc3)[C@H]2C)S1 299847405 HQXOHWFAKJJYIM-YARGXFNKSA-N 464.591 4.056 0 1 JIAF Cc1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)nc2c1 586945038 BTQGVMGCDVOLIA-AWEZNQCLSA-N 464.385 4.067 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Cl)c(F)cc5[nH]4)nc3n2)cn1 587127758 AICDPATZKZXTPZ-UHFFFAOYSA-N 460.851 4.399 0 1 JIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc(Br)cnc2[nH]1 587168550 ZHMCSMMUZYMLQV-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF CSc1sc(-c2nc3cnccc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587183346 UKYMNPWSZNFHOP-UHFFFAOYSA-N 479.390 4.195 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338964 PGTYVKKRQRAABP-YTAWGOLVSA-N 497.519 4.200 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(C[C@@H]2[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 587344892 OBYOUUQJAAAGSD-NINBEQRQSA-N 497.519 4.359 0 1 JIAF C=CC(=O)OCCOc1ccc([C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(O)c1 587439795 DIEDUGVNLKTSCN-DFHRPNOPSA-N 472.493 4.200 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccccc1[S@](=O)c1cc(OC)ccc1OC)[C@@H](C2)C3=O 587450293 SNGVVGXUIRIXGN-KNYDZBPLSA-N 450.512 4.368 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ncccc3Br)c(=O)c3ccccc23)c(O)c1 587665220 JJZLAWHXLXWPHY-UHFFFAOYSA-N 493.361 4.461 0 1 JIAF COc1cc(Cl)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587696060 KRORSINYZPFQKX-DYBLOJMWSA-N 458.711 4.337 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587697796 PAHFEZRMOPIDTD-YBTHPKLGSA-N 454.723 4.417 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cc(F)ccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587717749 LQCAHXDOXRNSHI-CFMSYZGJSA-N 456.258 4.042 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(C[C@H](N)C(=O)O)cc2)N1 587745446 JSBFCJHTAPDIBW-LMDNVDAOSA-N 483.381 4.369 0 1 JIAF CCOC(=O)C[C@@]1(C2CN(C(=O)OC(C)(C)C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587761548 PVDNTYONBVVBEL-XMHCIUCPSA-N 485.394 4.138 0 1 JIAF CCOC(=O)COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587794090 NYJKQGNYATXEQG-LAJNKCICSA-N 452.320 4.162 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2S(C)(=O)=O)N1 587851502 WWUBLOUQQVPBQD-VVVCHXIZSA-N 477.193 4.378 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)N1 587853520 AAHMCYWTCZGGFI-QKVFXAPYSA-N 475.387 4.106 0 1 JIAF COC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(CC(C)(C)O)c5)cc4)c3c2)C1 653822603 AGPMBFCDAWEFQO-UHFFFAOYSA-N 456.546 4.007 0 1 JIAF Cc1ccccc1[C@]1(CN2CCOCC2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962633971 HMMVBPFXCDARBD-POURPWNDSA-N 453.630 4.318 0 1 JIAF C[C@]1(C[C@H](c2ccccc2)[C@H]2C(=O)Oc3ccc(O)cc3C2=O)NCCc2c(C(=O)O)cccc21 963130176 IPRPIMLGNGNAJR-ATEJDMMGSA-N 471.509 4.043 0 1 JIAF COc1ccc(-n2nc(C)c([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c2C)cc1 963137802 GOACFZAXZAZYGP-AZUAARDMSA-N 484.578 4.290 0 1 JIAF CCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1 1772594251 QKHAGBPBKMGGGZ-UHFFFAOYSA-N 498.543 4.349 0 1 JIAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC[C@H](NC(N)=O)C3)nc2)c1 1772611487 ZLLCVISNUBSILU-KRWDZBQOSA-N 471.487 4.247 0 1 JIAF NC(=O)c1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1Cl 1772637851 BUCDJBKHLSAYHZ-UHFFFAOYSA-N 486.862 4.262 0 1 JIAF COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)c1cc(C(F)(F)F)ccc1N1CCCCC1 1857574570 NOASDKSTYOVNJF-UHFFFAOYSA-N 472.485 4.228 0 1 JIAF CCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 1857594535 IPLIHQYXUBQWIR-UHFFFAOYSA-N 462.594 4.326 0 1 JIAF O=C(c1ccc2[nH]ccc2n1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1 1857601829 FVWNEVGBTRFRIY-FQEVSTJZSA-N 490.510 4.260 0 1 JIAF O=C(CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)o1)Nc1ccccc1 1857752827 IZLQFPOKCNWPDV-UHFFFAOYSA-N 465.560 4.490 0 1 JIAF FC1(F)CCC(N=c2nc(-c3cc(Cl)ccn3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)CC1 1857768996 LSGOKKOWCOIAGR-UHFFFAOYSA-N 458.891 4.410 0 1 JIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)[C@@H]4C=CC[C@H](C)C4)CCC[C@@H]3[C@@H]2[C@@H]1C 2356294408 UJCQCGGFEFJKIU-TXAWODFBSA-N 455.595 4.432 0 1 JIAF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@@H](O)CC(=O)C(C)(C)C=C[C@H](C)C2=O 2356403056 YDIBJNYWGGQDRW-ZLVGLPNGSA-N 496.600 4.238 0 1 JIAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4C=C(CO)[C@@]23O)c(C)c1Cl 2356508046 PRLQMIJZFAUORD-MHDRBSDESA-N 450.959 4.014 0 1 JIAF C[C@@]12CC[C@@]3(CC[C@]4(C)C(=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]6CC[C@@]54C)[C@@H]3O[C@H]1O)C2 2356523583 XLAUZSZKRPMISA-MYFHHOHXSA-N 474.682 4.173 0 1 JIAF COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]2[C@@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@H]21 2356560987 MGCOJCARLWDEQN-GPQLQYNLSA-N 457.482 4.497 0 1 JIAF CCO[C@@H]1O[C@@H]2C[C@](C)(O)[C@H](CCC(C)=C[C@H](O)[C@@H]3OC(=O)C=C3C)[C@]3(C)CCC[C@@]1(C)[C@@H]23 2356570453 JEAJJMDKROSZQC-JGRCVSPZSA-N 462.627 4.291 0 1 JIAF COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1Cc2cc(OC)ccc2O[C@H]1c1cccc(OC)c1 8682055 SMZGWDZIHDWEEJ-DMDYGQEQSA-N 491.540 4.259 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314 13729840 FZLPZVPOKOYQGI-QVDUQQMDSA-N 464.565 4.405 0 1 JIAF CN1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)CC1 13778945 DKRDFSPYRXMVKM-AREMUKBSSA-N 451.014 4.184 0 1 JIAF CCN(CC)CCN1c2ccccc2N(CCc2ccc(OC)cc2)c2ncccc2S1(=O)=O 28637915 UIDVMIWNZXASAZ-UHFFFAOYSA-N 480.634 4.322 0 1 JIAF COc1cc(C2=NN(C(=O)COc3ccc4ccccc4c3)[C@@H]3CCC[C@@H]23)c(C)cc1OCC(=O)O 35003041 UQXDCNULPIABNZ-FYYLOGMGSA-N 488.540 4.414 0 1 JIAF CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 36375890 ZQGNGFSQIJAWGO-LSYYVWMOSA-N 458.558 4.036 0 1 JIAF C[C@@](O)(C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1)CC1CCCCC1 59784492 ZJPPBOPPXGYNJO-AIUQEXRISA-N 454.614 4.422 0 1 JIAF CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc([C@@H](O)CO)c4)nc4ccccn34)n2)cc1 63539882 IGADLEYWFAAGQB-VWLOTQADSA-N 494.599 4.332 0 1 JIAF COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(I)c1O 64436482 LPMQHXZYYIFTOJ-UHFFFAOYSA-N 453.320 4.162 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)NCC3CCCCC3)C(C)C)cs2)c1 82082084 QOCGOPUTMJZYAD-OAQYLSRUSA-N 459.612 4.278 0 1 JIAF COc1ccccc1OC[C@H](Cn1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2c1=O)OC 95558280 CFZZBGFEIPOQTD-IBGZPJMESA-N 489.450 4.164 0 1 JIAF COc1cc(O)c([C@H](CC(=O)N2CCC[C@@H](C(F)(F)F)C2)c2ccc3c(c2)OCO3)c(OC)c1 95595992 HQTZZWHUSIYTDB-NVXWUHKLSA-N 481.467 4.461 0 1 JIAF CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C 95872730 BBROUNWBLSFMDY-YPCDYVTLSA-N 482.621 4.436 0 1 JIAF C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O 96177726 PJZAQJHQXMSDGY-WCMPKECQSA-N 455.480 4.188 0 1 JIAF O=C(c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O)N1CCCCC1 101632097 SQIPMGDNBMQNCZ-UHFFFAOYSA-N 477.300 4.163 0 1 JIAF COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Cl)cc1Cl)C1=C(O)c3ccccc3C1=N2 103529310 FUFNUCIANBVMLE-KRWDZBQOSA-N 484.339 4.429 0 1 JIAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c12 118822992 BXUGXNIEZTVYAI-UHFFFAOYSA-N 481.544 4.250 0 1 JIAF CC(C)[C@@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@H]5[C@@H]4CC[C@H]3C2=O)C1=O 135683109 CZSDSCGXOOKZPH-NIPGRYHDSA-N 472.714 4.228 0 1 JIAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CF)c12 169686619 WTCFYBGLEUOJNE-CYBMUJFWSA-N 463.554 4.301 0 1 JIAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 169694287 SYRBLOXWRQNHHG-HPCVADCRSA-N 477.992 4.383 0 1 JIAF C[C@@]1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1 223525799 JKSUNYVCXXLKLU-QFYYESIMSA-N 487.763 4.343 0 1 JIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)[C@](CO)(CCCCCCc2ccccc2)C[C@@H]3[C@H]1C5 253681956 AMDHKNZJPUJWMI-NHECCJJWSA-N 477.645 4.204 0 1 JIAF C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@H]5[C@@]6(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]6CC[C@]54C)(OC2=O)[C@H]13 255259999 PUONAUMPSYDKKY-WJNNBKDVSA-N 486.693 4.483 0 1 JIAF O=C1N[C@]2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 474606083 HFQUPGBANBTKLO-VWLOTQADSA-N 486.538 4.001 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587775732 UIVGZGHXYGFGQF-DNFSTRJWSA-N 455.368 4.116 0 1 JIAF CCOc1ccccc1OCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587781951 ZTBHGTPZVXAMCY-UHFFFAOYSA-N 453.520 4.350 0 1 JIAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)cc1 587787469 VYXYFYDYPYFUHN-LEWJYISDSA-N 477.542 4.316 0 1 JIAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O[C@@H](C)C(=O)O 587793889 OESDTDOLHBWJFY-ADWYPQAOSA-N 468.319 4.081 0 1 JIAF CCOC(=O)COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587794093 NYJKQGNYATXEQG-XUSGNXJCSA-N 452.320 4.162 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(CO)ccc12 587828606 UFDZFJNGZIJIJB-RZFZLAGVSA-N 452.323 4.451 0 1 JIAF COc1ccccc1[C@]1(/C=C2\NC(=O)CS2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587857939 NMTXITUNNDVRMP-QAQKIEPUSA-N 463.372 4.079 0 1 JIAF CC[C@@H]1CCCCN1C(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 618005067 MBWFAOBSQIKDLA-YWWLGCSWSA-N 466.578 4.414 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cnn(-c3ccc(Cl)cc3)n2)N1 963179653 MOXMUAXNDRXIIX-CXAGYDPISA-N 457.239 4.281 0 1 JIAF C[C@@H](NC(=O)c1ccc(-c2cc(-c3cnnn3C)cnc2N)cc1F)c1cccc(Cl)c1 1772614536 MPLRGCDUPHHKOD-CYBMUJFWSA-N 450.905 4.410 0 1 JIAF Cn1cnc2ccc(-c3ccncc3/C=C/C(=O)Nc3ccc(CN4CCOCC4)cc3)cc21 1772642086 QOZPYXBSOMOOTN-WEVVVXLNSA-N 453.546 4.119 0 1 JIAF Cc1c(C(=O)N2C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)cnn1-c1nc(O)c2sccc2n1 1857533851 PZPLISOQINUWDT-NXEZZACHSA-N 479.406 4.094 0 1 JIAF N=c1[nH]c(CCCCOc2cccc(OCCCC(=O)O)c2)c(-c2cccc(Cl)c2)c(=N)[nH]1 1857562375 PEGYUWOEDBSMQK-UHFFFAOYSA-N 470.957 4.267 0 1 JIAF Cc1ccc(C(=O)Nc2ccc3c(c2)[C@H](N2C[C@@H]4CC[C@H](C2)N4C(=O)C2CCCC2)CC3)cn1 1857583634 XWLPSXYUYAIPQC-RMTZWNOUSA-N 458.606 4.495 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC3CCOCC3)cc21 1857588568 QZWJZUPRFDWSBA-UHFFFAOYSA-N 469.585 4.497 0 1 JIAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)NC)cc4)nc3c2)CC1 1857612647 PWXZDAKDUSEPIY-UHFFFAOYSA-N 494.979 4.219 0 1 JIAF COc1ccc(Cn2nc(C(C)C)cc2Nc2cc(O)cc(O)c2C(=O)N2Cc3c[nH]nc3C2)cc1 1857616840 UYRCXXZFHNZBNX-UHFFFAOYSA-N 488.548 4.097 0 1 JIAF C[C@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356512659 AXDCYYBJKVWQML-PKEHDASSSA-N 482.709 4.336 0 1 JIAF CCCCC[C@@H]1CCCCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O)[C@@H](COC(C)=O)O[C@H]2O1 2356611383 VBPVYVQVSZQMFZ-TZKCEJCGSA-N 486.646 4.178 0 1 JIAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CCC(C)(C)[C@H](OC)O4)c3O)NC(=O)[C@@H]2OC)cc1 2356834399 KMVGZHAXSWPDLJ-KCPWBINCSA-N 497.588 4.185 0 1 JIAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CCC(C)(C)[C@@H](OC)O4)c3O)NC(=O)[C@@H]2OC)cc1 2356834401 KMVGZHAXSWPDLJ-VUTHXJGOSA-N 497.588 4.185 0 1 JIAF C(=C/c1ccccc1)\CN1CCN([C@@H](c2ccccc2)c2nnnn2Cc2ccccc2)CC1 35902505 LXXCNTVQMRXKFE-ZOYLIWTNSA-N 450.590 4.142 0 3 JIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4043079 RODCIKNAXKGQTH-BDYUSTAISA-N 476.621 4.097 0 1 JIAF CCOC(=O)CCCn1c(Nc2ccc(Br)cc2)nc2cc(OC)c(OC)cc2c1=O 13800997 VKEVFJUIYHNHDH-UHFFFAOYSA-N 490.354 4.263 0 1 JIAF C[C@H](O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@H](CC(=O)O)CC3 13972881 ACIAOTYWHUSEBZ-ZFWWWQNUSA-N 461.967 4.304 0 1 JIAF CCOP(=O)(CCn1c(Sc2nc3cncc(Cl)c3s2)nc2c(N)ncnc21)OCC 14974540 BJCKPFJLXXWTKA-UHFFFAOYSA-N 499.946 4.484 0 1 JIAF CC1=COc2c(ccc3c2NC(=O)[C@@]32C[C@@]34CN5CCCC[C@]5(C[C@@H]3C2(C)C)C(=O)N4C)OC1(C)C 27091743 BGCQUBNTXPHAQF-BVSLEUEHSA-N 491.632 4.215 0 1 JIAF CC(=O)N1CC[C@H](c2ccc(C)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1 29041118 AZMYEWGWHFIVOA-FQLPYIGMSA-N 476.665 4.012 0 1 JIAF CC(C)N1CCC[C@@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1 64532068 GBBVOKIZLSFESL-CQSZACIVSA-N 464.016 4.277 0 1 JIAF Cc1nc(C(=O)N2C[C@H](N)CC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1 84653675 CMEYWYAGTUKFKO-RTWAWAEBSA-N 485.613 4.029 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCc1cccnc1 95557487 XXEPMKVOWBWDQM-OAQYLSRUSA-N 455.436 4.036 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95681095 KSGMCQNGSPAWRQ-KYTVRQNUSA-N 497.636 4.050 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CC2CCCC2)C[C@H]1C 95794283 GSMVHQKEPKMZGP-MPCDZSKCSA-N 471.642 4.031 0 1 JIAF Cc1nc2ccccc2n1C1C[C@H]2CC[C@H](C1)N2CC[C@@H](CNS(C)(=O)=O)c1ccccc1 102823364 POSPEWVSVZHQSB-YTFSRNRJSA-N 466.651 4.236 0 1 JIAF CCOC(=O)[C@@H]1CCCCN1c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 103299901 NMCRRSVXBVKKFL-ROUUACIJSA-N 491.997 4.079 0 1 JIAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O 140137529 HIRGJKYVLHTQTI-NBDAELCASA-N 456.468 4.015 0 1 JIAF O=C(Nc1ccccc1)N1CCc2nc(-c3ccc(F)nc3)nc(NCCc3ccccn3)c2C1 141033863 HOJOCVQCPICPGE-UHFFFAOYSA-N 469.524 4.318 0 1 JIAF CCCCOc1nc(C(C)(C)C)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146281790 MPENCCFGOOZNCI-INIZCTEOSA-N 479.618 4.489 0 1 JIAF CCc1ncc(Cc2cnc3ccc(NS(C)(=O)=O)cc3c2)c2cc(OC)c(OC)cc12 148613040 XIOWYLDJFHQGTR-UHFFFAOYSA-N 451.548 4.325 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299878901 JXYUSLLNWJOSFE-BPUDTRNYSA-N 479.920 4.060 0 1 JIAF CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1 473100599 IHMXIXXXCQYFLP-IYARVYRRSA-N 453.601 4.196 0 1 JIAF COc1cc(OC)c2[nH]c(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)nc2c1 586915059 GYCWQPZZVYQFGV-AWNIVKPZSA-N 452.507 4.395 0 1 JIAF CC1(C)Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@H]([C@]2(O)C(=O)Nc3ccccc32)O1 586990591 ZLUPUKMTZRKKJF-UHSQPCAPSA-N 478.504 4.384 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCCCO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580550 SBYDUBDKVTYUFD-RGIAPHJHSA-N 457.523 4.168 0 1 JIAF Cc1nn(Cn2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)c(C)c1Cl 587653481 IDPJIOVSXNUVET-UHFFFAOYSA-N 494.889 4.199 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587680410 GWYDUTJVQKWSSO-DCXZOGHSSA-N 470.136 4.089 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=COc1ccc(Br)cc12 587687568 VIZUMNVDXOFHMS-AYLIAGHASA-N 483.131 4.489 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587758211 CDEHJZXXWHPRMM-VVWXKSFDSA-N 461.375 4.013 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1CC(C(=O)O)C[C@H]2CN(C(=O)OC(C)(C)C)C1 587777046 YTRQDKQXNCFPFG-PERGLUBGSA-N 497.405 4.295 0 1 JIAF COc1cccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587789460 DFXOVIKEHTXNQZ-YTEVENLXSA-N 459.315 4.449 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3c(c2)OCCCO3)N1 587835518 PGPAZUDPLZSUOS-MCMMXHMISA-N 464.331 4.392 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 587840997 OPWRYYYVNTVIAK-GIPWTMENSA-N 465.344 4.119 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 587841180 QJHWUOWYBGAOOJ-PRWKNARSSA-N 465.344 4.119 0 1 JIAF CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NCCCNC(=N)N)cc2)cc(C(C)(C)C)c1 1772593739 BBZZITUTCRSAFK-UHFFFAOYSA-N 451.615 4.137 0 1 JIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(F)cc1C1CC1 1772656941 LEXOBXPBMTWDHU-UHFFFAOYSA-N 452.534 4.158 0 1 JIAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@H]2[C@]2(C)[C@H](O)C[C@H]3C(C)(C)OC(=O)C=C[C@]3(C)[C@@H]12 1857550327 HNGSVCVCHAJDPW-ZZKPSIFBSA-N 484.589 4.195 0 1 JIAF COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1-c1ccn(CC(=O)N(C)C)c(=O)c1 1857557253 CSYPYEGIZRURHN-GOSISDBHSA-N 485.588 4.345 0 1 JIAF COc1cc2c(cc1OC)-c1ccc3cc4c(cc3c1N(CCCN1CCN(C)CC1)C2)OCO4 1857634463 RRUAQAWXSXTRHC-UHFFFAOYSA-N 475.589 4.210 0 1 JIAF CN(C)C[C@H]1CC[C@H](N=c2c(C(N)=O)c[nH]c3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1 1911574843 YCNBKHNGUIOJLY-CTYIDZIISA-N 488.419 4.362 0 1 JIAF CCN1CCC[C@@H]1CNC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)oc2C)CC1 4101076 XIDPKWNHTMGYLI-OAQYLSRUSA-N 489.458 4.225 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 771426 FPYUGIKJUVVRLF-UKILVPOCSA-N 464.518 4.146 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 786110 CENLFZLXIYSKLF-NHCUHLMSSA-N 488.462 4.295 0 1 JIAF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 3810904 OCWLXZANZZFWCX-VWLOTQADSA-N 483.572 4.337 0 1 JIAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCCN1CCCC1 4205050 QGYKWCUZOQHKNB-LADGPHEKSA-N 455.986 4.433 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4296544 LFUVVNHVOQVVDV-QQKQFIJSSA-N 480.948 4.299 0 1 JIAF NCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 22940212 DUAOAOXLNNHLSG-UHFFFAOYSA-N 492.668 4.009 0 1 JIAF CCOc1ccc(CCC(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)cc2)cc1 26940313 MQAARQYZGDXVPR-RSXGOPAZSA-N 467.610 4.254 0 1 JIAF CN1CCN(C2=Nc3ccccc3[C@H](CC(=O)NCc3ccccc3)N2c2ccccc2)CC1 27081067 MVQDDDPVGORFBZ-SANMLTNESA-N 453.590 4.189 0 1 JIAF COc1ccc(CN(Cc2cc3c(cc2Cl)OCO3)[C@H](Cc2ccc(O)cc2)C(=O)O)cc1 27631947 GRPWIFADFKGVTR-JOCHJYFZSA-N 469.921 4.481 0 1 JIAF Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1 40401335 ZZLSYACKYTYUGI-JOCHJYFZSA-N 488.606 4.041 0 1 JIAF CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)c1ccccc1 40914969 JFVKHSZMAXYNAF-NFZGFZLKSA-N 464.436 4.384 0 1 JIAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 45290287 GDEOGPMQIZOKBN-OUMDNPPYSA-N 498.000 4.324 0 1 JIAF CCCCS(=O)(=O)N[C@H]1CC=C[C@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1 45496481 USFFTAHKPABMTR-LADGPHEKSA-N 474.598 4.342 0 1 JIAF CCCNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O 66066296 MKFHRIIQGRHURB-UHFFFAOYSA-N 497.039 4.498 0 1 JIAF CN(C)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1 73168179 SFNZMGFKQRJYOV-UHFFFAOYSA-N 457.918 4.351 0 1 JIAF COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@@H](C)O)ccc1-n1cnc(C)c1 73198646 ZSXIXOQFSWLHFD-VDERSNIOSA-N 462.525 4.385 0 1 JIAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NC3CCCCC3)c3cc(OC)c(OC)cc3n2)C1 82136406 KAUUYAPSUNSTAX-GOSISDBHSA-N 469.630 4.476 0 1 JIAF c1cc2nc(-c3cncc(-c4nc5ccc(C6=NCCN6)cc5s4)c3)sc2cc1C1=NCCN1 84652416 CEZFIXZKXUEBGY-UHFFFAOYSA-N 481.610 4.335 0 1 JIAF COc1ccc(-c2c(Br)[nH]c(C(=O)OCCCN(C)C)c2Br)cc1OC 84652831 YMWSQXYWSXZPPK-UHFFFAOYSA-N 490.192 4.332 0 1 JIAF CNCO[C@@H]1Cc2c(cc(OC)c3c2CCc2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1 85568222 ZMHHASXEWJGGPE-XNMGPUDCSA-N 463.530 4.119 0 1 JIAF biogenic,in-vitro CCN1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccc(F)cc3F)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 101338055 FMMUHFAWLSPKNA-RFGWWISKSA-N 478.530 4.281 0 1 JIAF Nn1c(Nc2ccc(F)cc2)nc2c(c(SCc3ccccc3)nn2-c2ccccc2)c1=O 103220979 GPLAKUMUIICMNI-UHFFFAOYSA-N 458.522 4.471 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 104581553 BCIPGOCHLKJTNW-WXGNNBKNSA-N 486.653 4.285 0 1 JIAF O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1 114042514 DGHBSNTYQIBEMH-UHFFFAOYSA-N 488.569 4.031 0 1 JIAF CN(C)C[C@H](Nc1ncnc2c(C(N)=O)cc(OCc3ccc(F)cc3)cc12)c1cccc(F)c1 114347116 KNDZWMODNPTMLQ-QHCPKHFHSA-N 477.515 4.301 0 1 JIAF CCC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(C)=O 137935303 FUDZVMAAPBVLTJ-UHFFFAOYSA-N 490.333 4.138 0 1 JIAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695384 JVZUSRZNNQYJGN-ZEQRLZLVSA-N 461.514 4.470 0 1 JIAF Cc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@H]2c1ccc(Cl)cc1 261184743 XASDFFVVUGREBP-QFIPXVFZSA-N 459.937 4.294 0 1 JIAF CC(=O)c1ccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 586943603 GBVJIKKDKIJOPH-NRFANRHFSA-N 493.633 4.133 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587230424 IXYORGADVDUJKJ-SJORKVTESA-N 491.013 4.054 0 1 JIAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587337001 LHTLVZPVZXLBPJ-ZVOVDXHFSA-N 485.508 4.202 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348004 GCFDEAIUUZGWQM-SQHAQQRYSA-N 478.472 4.317 0 1 JIAF O=C(O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587542418 XTQTYEFMZKTTEZ-DENIHFKCSA-N 471.259 4.321 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587729579 HKEJUTRGNFJNSX-XUSGNXJCSA-N 452.295 4.293 0 1 JIAF CCOC(=O)c1c(NC(=O)C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)sc(C)c1C 587869615 NQBFQSPJCUNGJH-UHFFFAOYSA-N 496.467 4.106 0 1 JIAF COC(=O)C1=C[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccc(OC)cc2O1 962962213 WETLKKCIUVFSKN-DEOSSOPVSA-N 475.463 4.058 0 1 JIAF CSc1ccc([C@]2(c3ccc(CN4CCN(C)CC4)cc3)NCCc3nc4ccccn4c32)cc1 962979889 ATDVUXCGLZXMOJ-LJAQVGFWSA-N 483.685 4.241 0 1 JIAF Cc1cc2c([nH]1)CCC[C@]21c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963081937 VJJWVWRNPWJSDR-BCQCSXDESA-N 479.577 4.382 0 1 JIAF NC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CN(C(=O)NC1CCC(F)(F)CC1)CC2 1772575246 NYHQQNRKYMKCCI-UHFFFAOYSA-N 454.880 4.150 0 1 JIAF O=C(N[C@@H]1C[C@H](c2ccccc2)Cc2cccnc21)c1cnc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 1772603883 AWNPJVVXALCZPP-YMLOERMTSA-N 487.563 4.061 0 1 JIAF Cc1cc(N(CCNc2ccnc3cc(Cl)ccc23)Cc2ccco2)nc(N2CCN(C)CC2)n1 1772622803 YIRFRRPAAIGKCM-UHFFFAOYSA-N 492.027 4.450 0 1 JIAF CC(=O)Oc1ccccc1[C@H]1SCC(=O)N1NC(=O)Nc1nc2ccc(Cl)cc2s1 1857535049 MHFBLSANEOELSP-QGZVFWFLSA-N 462.940 4.186 0 1 JIAF CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3-c3c(C)cccc3C)cn(C)c(=O)c2[nH]1 1857556999 FSBNPJYGIOIOPL-UHFFFAOYSA-N 491.613 4.361 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccccc4NC(C)=O)nn3)cc2)c1C(F)(F)F 1857751863 CNHCSURCHPJRPN-UHFFFAOYSA-N 484.438 4.274 0 1 JIAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356648042 MONHXODQUWQNMQ-DDFILRHXSA-N 499.746 4.442 0 1 JIAF CC(=O)O[C@@H]1C=C(C)[C@@H]2[C@H]3CC(C)=CCC[C@](C)(OC(C)=O)[C@@H](O3)[C@H]2[C@H]1C(C)(C)OC(C)=O 2356765868 UOMBURBYNOYDKO-VKHHJXDISA-N 462.583 4.288 0 1 JIAF O=C(Nc1ccc(F)c(Cl)c1)c1cc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)on1 61898787 SVQAZLKGIQOOCV-AWEZNQCLSA-N 463.918 4.288 0 3 JIAF CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(=O)NCCc3ccccc3)c2)C1 61936290 ZJXKLSVVCVHGRO-OAQYLSRUSA-N 451.567 4.245 0 3 JIAF CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCOCC1)C2 95602397 ULYMXHDZTMATMM-BTYSJIOQSA-N 490.600 4.055 0 3 JIAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 2489493 GBCHCYJOZHDPLP-FYYLOGMGSA-N 458.599 4.007 0 1 JIAF COC(=O)[C@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 13359491 SNSSSENJBPCLPM-YXZDTTQCSA-N 486.605 4.496 0 1 JIAF biogenic CS(=O)(=O)c1ccc(COc2ccccc2CNC[C@@H](O)c2cc(Br)cs2)cc1 14966893 XAZPZATZJWZAFY-LJQANCHMSA-N 496.448 4.316 0 1 JIAF COc1c(O)c(C)c2c(c1OC)O[C@](C)(CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)CC2 27430211 GYQXZPFPKJFLAI-CJAUYULYSA-N 487.574 4.165 0 1 JIAF CC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1 29041034 GTBDPLQUZHAUNN-DURWQBQJSA-N 497.083 4.357 0 1 JIAF CSCC[C@@H](NC(=O)C1(Oc2ccc(CC(=O)Nc3cc(C)cc(C)c3)cc2)CCCC1)C(=O)O 40631995 XMZUFODPJQZFND-HSZRJFAPSA-N 498.645 4.499 0 1 JIAF Cc1cccc(C)c1C(=O)N1CCC(N2CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 40895086 JMJZSLIIHVSDBK-AREMUKBSSA-N 459.634 4.421 0 1 JIAF CS(=O)(=O)NCCCNCc1ccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)cc1 45325165 ZTCYWBGJEVILTL-UHFFFAOYSA-N 452.555 4.065 0 1 JIAF Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NC[C@@H](O)COc4ccc(O)cc4)CC3)c12 64549468 BHBSSMZKXOFWQY-JOCHJYFZSA-N 490.629 4.371 0 1 JIAF Cc1nc(C(=O)N2C[C@@H](N)CC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1 84653676 CMEYWYAGTUKFKO-SFTDATJTSA-N 485.613 4.029 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccccc2)O3)c1 95700389 OMJKSUXKOSBROH-FYQCMVGJSA-N 489.616 4.109 0 1 JIAF COc1ccccc1[C@H]1c2c(C(C)(C)C(=O)N(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 96177167 ICHJYVZRVXNKCH-QHCPKHFHSA-N 485.544 4.189 0 1 JIAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1[C@@H]1CCC(F)(F)C1 96272675 RHIJMDNVEPLDED-IAGOWNOFSA-N 456.472 4.218 0 1 JIAF CN(Cc1cccc([C@H](CN)C2(c3ccc(Cl)cc3)CCC2)c1)S(=O)(=O)c1cn(C)cn1 114736088 GXPJAZBKQXPNOX-QFIPXVFZSA-N 473.042 4.058 0 1 JIAF CC(C)=Cc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146605244 BNMYQTDYWXTYKD-CYBMUJFWSA-N 473.492 4.454 0 1 JIAF Cn1nc(-c2ccc(CN[C@H]3CCc4ccc(O)cc43)cc2)c2cnc(NCCCN3CCCC3)nc21 206781958 KMAAYVDTQGBSLZ-SANMLTNESA-N 497.647 4.411 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299884014 SJILAFHJPABQNO-YZXAJQSBSA-N 495.982 4.357 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 299884910 URDCRUHPLLSNRI-JKFKMHIGSA-N 452.913 4.291 0 1 JIAF Oc1ccc(C2(c3nc4c(Br)cnc(Br)c4[nH]3)CCOCC2)cc1 586913991 YCAKXUUACVIZIL-UHFFFAOYSA-N 453.134 4.285 0 1 JIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 586931640 HLYLSKVVRGYLQN-UHFFFAOYSA-N 467.391 4.430 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)c(C)c(C)c2[nH]1 586946606 RZRNBDAZFHHYIX-OAHLLOKOSA-N 478.412 4.375 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccnc(Br)c3[nH]2)C[C@@H]2CCCC[C@H]21 586957472 BBWSFRYPJMJVHA-XKQJLSEDSA-N 461.385 4.415 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)c1 587050671 ZNJUNCGDSAWPOB-UHFFFAOYSA-N 494.983 4.282 0 1 JIAF Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1 587067147 VOZSOHVQBWQQIO-UHFFFAOYSA-N 456.955 4.003 0 1 JIAF COc1cc(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587144394 VBUQMQKYHKZYKO-UHFFFAOYSA-N 472.476 4.498 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332402 LGYSQVSMSOHEJB-BVAGGSTKSA-N 482.435 4.066 0 1 JIAF Nc1ccc(O)c2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587575123 AYGKGJYBXXAPER-HOFKKMOUSA-N 451.434 4.130 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=COc1ccc(Br)cc12 587677782 BFYFFVOGIATWDN-ZRNGKTOUSA-N 483.131 4.489 0 1 JIAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc23)C1 587757611 AMUDFDZFKZCQRE-BTYIYWSLSA-N 468.411 4.034 0 1 JIAF O=Cc1nc2ccccc2cc1[C@]1(c2ccco2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962622676 AYOPRBMGAXNWTL-GBXCKJPGSA-N 482.414 4.430 0 1 JIAF CC(C)(C)[C@]1(CSc2nccc(-c3ccccn3)n2)N[C@H](C(=O)O)Cc2cccc(F)c21 962908139 KISIVXSMDMVIMV-YADARESESA-N 452.555 4.310 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2c(Br)cccc2Br)N1 963238474 ZFVRHBUPBSKTFQ-AEFFLSMTSA-N 462.141 4.448 0 1 JIAF CCOC(=O)CCn1cccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963441109 AFVBVVIDEYTFDU-OZXSUGGESA-N 485.540 4.164 0 1 JIAF COc1cc(O)c(C(=O)C[C@]2(c3ccccc3)N[C@H](C)Cc3c(OC)ccc(OC)c32)c(OC)c1 963638776 UXNSVUQSDJXRBE-JYRCXFKTSA-N 477.557 4.477 0 1 JIAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCO[C@@H]2CN(Cc3ccccc3)C[C@H](N3CCCC3)[C@@H]21 1857762409 QXOWFZHOOCQUMY-GSLIJJQTSA-N 488.459 4.112 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)NC1CCCCC1)CC2 1857768393 XZANOFMFCOFTMY-FQEVSTJZSA-N 482.577 4.367 0 1 JIAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@H](N)[C@@H]2O)CC=C1C 2356585993 IIEQWBLYNQNMHG-IBTWFEAKSA-N 473.654 4.398 0 1 JIAF CC[C@@H]1Cc2cc(O)ccc2-c2c(OCCO)cc3c(c21)C[C@H](O)[C@H](c1ccc(O)c(OC)c1)O3 2356731143 DHCLIIHAOZIODH-NSZXXABNSA-N 478.541 4.231 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@@H]3C[C@H](C(C(C)=O)C(C)=O)[C@H]2C(C)=O)C1 254025914 WWSXFPXFVRGNOL-HURGRMTPSA-N 472.622 4.365 0 3 JIAF CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 1079134 SUJOJAVRSNWKMQ-PNBTUHDLSA-N 462.933 4.166 0 1 JIAF CCc1cc([C@@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(CC)c1O 13799695 PAHAHHRAJCLZGL-SANMLTNESA-N 486.634 4.221 0 1 JIAF COc1ccc(-c2noc(NCCCN3CCN(c4cccc(C)c4)[C@@H](C)C3)n2)cc1OC 20930908 OVJUMJFHJHALLG-IBGZPJMESA-N 451.571 4.075 0 1 JIAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)N(c4cccc(SC)c4)C(=O)[C@H]3C2)c1 25180985 IYRYRUVNMCTFEH-DNVCBOLYSA-N 456.593 4.252 0 1 JIAF biogenic CCOC(=O)C1=C(C)N=C(C[S@@](=O)c2ccccc2)/C(=C(/O)OCC)[C@H]1c1cccnc1 26376311 CNDMMIGXUBETTC-PEPRENQXSA-N 454.548 4.071 0 1 JIAF CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn([C@H](C)c2ccccc2)c1=O 27562640 JPZWIGDPGASOSL-LJQANCHMSA-N 451.567 4.481 0 1 JIAF COc1cc(C(C)C)c(Oc2cnc(NC(=O)C(C)C)nc2N)cc1I 34809218 UVADKIPIQNNHRJ-UHFFFAOYSA-N 470.311 4.182 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(Br)c3cc(Br)ccc3N3C(=N)C4(CCCCC4)N1[C@H]32 40390793 IVVLZKMTLXDJLV-UCLAIMLFSA-N 483.204 4.126 0 1 JIAF O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNCc3ccc(F)cc3)cc(O)c12 40937640 VTLUWDHQZCNTAX-UHFFFAOYSA-N 463.461 4.245 0 1 JIAF COc1cc2nc(N3CCC(CCO)CC3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82127351 NZPLBQAULFZTQX-GOSISDBHSA-N 450.583 4.461 0 1 JIAF COc1cc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82187044 UUPMKTNLFWMEBQ-IBGZPJMESA-N 463.513 4.180 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82207463 MCYLEAYVNNFJMD-XBUCRTBCSA-N 482.596 4.383 0 1 JIAF O=C(N[C@@H]1CCc2ccccc21)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82218915 LURXWYFCGNXGQG-CAOCKLPOSA-N 458.558 4.316 0 1 JIAF O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccc2)c1 84706959 KKFNXXORVOYZEM-KVKMCETFSA-N 453.604 4.402 0 1 JIAF C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)CC1 95560341 KIXPGDKIFBCUEN-VWLOTQADSA-N 477.605 4.160 0 1 JIAF O=S(=O)(N[C@H]1CCN(CCOc2cccc(Cl)c2Cl)C1)c1ccc(Cl)s1 95577396 AFYGMVTVTLNALM-NSHDSACASA-N 455.816 4.140 0 1 JIAF C[C@@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)O[C@@H]1c1ccccc1 95580032 VKORJMZWMJAINW-UBPWRAOESA-N 468.981 4.492 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCC1)[C@H](C)CO2 95686905 CQITZGJAEAORKT-WZOHSFFVSA-N 488.673 4.214 0 1 JIAF O=C(N[C@H](CO)Cc1ccc(O)cc1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 149220487 OWVKHJHRCBDAAO-FQEVSTJZSA-N 456.502 4.052 0 1 JIAF COC(=O)[C@@H]1[C@@H](O[C@@H](c2ccccc2)c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C 169314019 YNLQRXLPKBOEEW-YFNVTMOMSA-N 491.369 4.422 0 1 JIAF Cc1c(C)c2ccc(OCC(=O)Nn3c(O)cs/c3=N\c3ccc(Cl)cc3)cc2oc1=O 169728439 CUXBGSGTQVDENN-GYHWCHFESA-N 471.922 4.013 0 1 JIAF CC(C)Oc1ccc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CNCC[C@H]4c4ccccc4)cc23)cn1 205011096 LNADTIOIDHWGGT-XUZZJYLKSA-N 455.562 4.288 0 1 JIAF NC1=N[C@@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(Cl)cc12 205165317 CKMFLDNKQHDLRU-NRFANRHFSA-N 456.289 4.120 0 1 JIAF COc1cc(-c2cnn(C)c2C)ccc1Nc1ncc2ccnc(NC[C@@]3(C)CCOC3)c2n1 207611873 ISSCHHOTWDILHI-RUZDIDTESA-N 459.554 4.324 0 1 JIAF CS(=O)(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 224757571 BOLKDQWGCRUKTM-UHFFFAOYSA-N 482.446 4.323 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@@]2(C)O[C@@]34CC[C@@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 255280718 XLKFUJPNXPVFRF-LHDXNQTOSA-N 452.591 4.446 0 1 JIAF C[C@@H]1C[C@H]1c1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1OCC12CC3CC(CC(C3)C1)C2 261116351 IVNGNQOVORESOS-PKHIJYPFSA-N 476.614 4.225 0 1 JIAF CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccc(C5CCOCC5)cc4)CC3)ccc2o1 299824752 BUIMKNRWZIHCPC-UHFFFAOYSA-N 462.546 4.466 0 1 JIAF O=C(NCCCCN1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1)c1cn2ccccc2n1 299827799 HZTKYJRCVZENNH-UHFFFAOYSA-N 496.537 4.234 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 299850486 TVNLAWCTCXPKQY-XAIUXTHQSA-N 489.697 4.469 0 1 JIAF CCS(=O)(=O)c1ccc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c2c1 586930852 IGBFNZGZCNPDKG-UHFFFAOYSA-N 469.588 4.157 0 1 JIAF COC(=O)c1cc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c(F)c1Nc1ccccc1 586931782 KDCOAMCWQDSCOY-UHFFFAOYSA-N 498.536 4.062 0 1 JIAF COC(=O)c1cc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2c(F)c1Nc1ccccc1 586952881 NAFYJKYQARFXEK-UHFFFAOYSA-N 474.558 4.230 0 1 JIAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cccc(C(N)=O)c3[nH]2)cc1OC 587056103 HEKKYGHKVHQPFR-UHFFFAOYSA-N 450.882 4.252 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Cl)c(Cl)nc5[nH]4)nc3n2)cn1 587127897 CRARXMFXAYJNBH-UHFFFAOYSA-N 478.294 4.309 0 1 JIAF CCOC(=O)/C=C1\SCC(=O)N1Cc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1OC 587359109 GTMDFLGYLIHXPB-CFRMEGHHSA-N 460.555 4.489 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccc(O)cc1)[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587452732 KVKJRMMICGSKTM-XNSLBHDRSA-N 484.504 4.499 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(O)cc2)Oc2cc(OC)cc(O)c21 587482971 PVJCZUZUYOSZCX-IGKIAQTJSA-N 476.481 4.328 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587517121 HFDCDIXHWGFMOP-MHZLTWQESA-N 458.514 4.052 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587527773 UPPJXMKAYVQMCK-MHZLTWQESA-N 481.545 4.070 0 1 JIAF O=C1c2c(O)cccc2C2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc(O)c21 587613372 ZEOHMZVFESCAEN-QHCPKHFHSA-N 452.418 4.253 0 1 JIAF C[C@@H]1CN(c2cccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)S(=O)(=O)C1 587613634 OJNQCBWELCBGPC-LREARKGRSA-N 465.527 4.055 0 1 JIAF CC(=O)Oc1ccc(C(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC(C)=O 587812085 PHWQQISTTITGBO-MYODQAERSA-N 492.341 4.461 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(C[C@@H](OC(C)(C)C)[C@H]1n1cccn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633307 VDRAAYIWIPMGFN-HQKZVIGLSA-N 497.592 4.356 0 1 JIAF CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4cccnc4)c[nH]c3n2)c(OC)c1 1772620689 WIBPXBZTFXZJDF-UHFFFAOYSA-N 458.522 4.453 0 1 JIAF CCOC(=O)C[C@H]1Oc2ccc([C@@H](Cn3ccnc3)OCc3ccc(Cl)cc3)cc2N(C)C1=O 1857608746 BLTZUEYLEADPAS-DHIUTWEWSA-N 483.952 4.172 0 1 JIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1C[C@H](OC(=O)CC(C)C)[C@@]1(C)[C@H]2[C@H](O)C[C@H]2C(=O)OC[C@H]21 2356853079 QWAYDMBQPTVTCO-SSJHMVQNSA-N 492.653 4.290 0 1 JIAF C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356875615 ZSDNZCZWBNLQOW-PZCODQLISA-N 481.699 4.203 0 1 JIAF CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO 13634688 ZWTWITACMSIMLG-VBOOUTDYSA-N 470.654 4.193 0 3 JIAF CN(Cc1ccccc1)[C@@H](c1ccnc2ccccc12)c1nnnn1-c1ccc2c(c1)OCCO2 95569668 XNALMTWXBGPFHP-SANMLTNESA-N 464.529 4.203 0 3 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 786035 TYYHJKUFZXVAPR-OIKPOIBNSA-N 484.596 4.228 0 1 JIAF COc1ccc([C@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2131341 SHSZRCNSXKUMDG-AYWVHJORSA-N 479.580 4.451 0 1 JIAF biogenic CC[C@@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4205364 PXZDXPGEDFSAEF-BJZITVGISA-N 469.738 4.221 0 1 JIAF CCN(CC)CCNC(=O)CCc1c(C)nc2nc(-c3ccc(Cl)cc3Cl)nn2c1C 9610341 AIGZGJWWQDZICL-UHFFFAOYSA-N 463.413 4.106 0 1 JIAF O=C(O)C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(Nc3ncc[nH]3)c2)c1)c1ccccc1 13436760 ZYHLKGSZXSXNIB-JOCHJYFZSA-N 462.531 4.315 0 1 JIAF CCc1c(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1 13519823 KLYCJMRYFUFNJU-YPLOMLCWSA-N 467.654 4.489 0 1 JIAF O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)C3CCCC3)C[C@H]12 25207918 NMNJLDBVNCZRNN-OAQYLSRUSA-N 471.479 4.168 0 1 JIAF biogenic CC[C@@]12C=C(C(=O)OCCO[N+](=O)[O-])n3c4c(c5ccc(Br)cc53)CCN(CCC1)[C@H]42 27887855 BOGXFCQRNZZRCI-IRLDBZIGSA-N 490.354 4.099 0 1 JIAF O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 40917009 KELCEMAQBNDKHJ-UHFFFAOYSA-N 481.323 4.088 0 1 JIAF CN1CCN(c2ccnc3cc4c(cc23)N(C(=O)Nc2ccc3c(c2)CCCC3=O)CC4)CC1 45202945 RXRKMSGRFCQVQG-UHFFFAOYSA-N 455.562 4.100 0 1 JIAF Cc1cc(C)cc(Oc2c(COC[C@@H]3CCCO3)c(C)[nH]c(=O)c2I)c1 45253342 RVSKLYOPGMSTOZ-HNNXBMFYSA-N 469.319 4.393 0 1 JIAF Cc1ccc(N2CCN(CCn3nc(-c4ccccc4)c(-c4csc(C)n4)c(N)c3=O)CC2)cc1 45288313 HMJPFKCPNIBWJG-UHFFFAOYSA-N 486.645 4.055 0 1 JIAF CC(C)Oc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12 63540195 KBFBKKNSHPUFET-UHFFFAOYSA-N 468.508 4.349 0 1 JIAF COCCN/C=C1\C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2cccc(Cl)c2)C1=O 66263841 HGKCMIONCLOGCC-FOWTUZBSSA-N 453.848 4.120 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC(Br)=NO1)Oc1ccc2ccccc2c1 70460307 JASUKZSSOSFSRD-RTWAWAEBSA-N 496.361 4.153 0 1 JIAF COc1ccc2c(c1)c(CC(=O)OCc1oc(=O)oc1C)c(C)n2C(=O)c1ccc(Cl)cc1 71315778 ANWCNRYKEQICPF-UHFFFAOYSA-N 469.877 4.441 0 1 JIAF CCNc1nc(NCCCNC(=O)c2ccc(OC(C)C)cc2)nc2cc(OC)c(OC)cc12 82118728 QAHJLPFNNQRAGJ-UHFFFAOYSA-N 467.570 4.098 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccco1 82142485 UHKNJVUTRWVPKJ-UHFFFAOYSA-N 470.545 4.046 0 1 JIAF COc1cc(Cc2cccc(O)c2)c2c(c1)[C@@H](O)[C@@H]([C@@H]1COc3ccc4c(c3[C@@H]1O)CCCO4)CO2 85592995 PFTQIYYJGQWSMC-ATRCONBKSA-N 490.552 4.101 0 1 JIAF biogenic,in-vitro COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)C(C)C)ccc1OC 95582481 PHCCFIGNVNPMML-BJKOFHAPSA-N 454.611 4.039 0 1 JIAF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(Br)c12 96908218 VZYNEVSTJOMLFB-UHFFFAOYSA-N 475.431 4.456 0 1 JIAF CCOC(=O)C(=O)Nc1cccc2ccc(Cc3cnc(CC)c4cc(OC)c(OC)cc34)nc12 145156176 ADDAETBQWRLEGG-UHFFFAOYSA-N 473.529 4.455 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168371457 RJMBBNHKRMNWMC-CIAFKFPVSA-N 475.555 4.465 0 1 JIAF CCCc1cc(C(C)=O)ccc1OC[C@H](O)COc1ccc2c(=O)cc(C(=O)O)oc2c1CCC 169316004 USJZRDVRAGJUSX-IBGZPJMESA-N 482.529 4.418 0 1 JIAF O=c1[nH]c(Cc2ccccc2-c2cc(C(F)(F)F)ccn2)nc2c1cnn2C1CCOCC1 169699887 QQSYRJQTZOLTGH-UHFFFAOYSA-N 455.440 4.143 0 1 JIAF O=C(NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)CC1)[C@@H]1COc2ncccc21 205625687 LHYBTGRAPULROV-MSOLQXFVSA-N 455.427 4.165 0 1 JIAF C=C(N)NCCCC(=O)N[C@@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1 253637801 DLMJPGOLEWWFAJ-MUKWGEEYSA-N 490.692 4.052 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1cc3cc(COC(C)=O)oc3cc1[C@@H](NC(C)=O)CC2 299861753 ISRDYRHZIFOFKS-FQEVSTJZSA-N 453.491 4.312 0 1 JIAF COc1ccc([C@@](C)(O)c2nc(N3CCN(c4ccc(F)cc4)CC3)nc3ccccc23)cc1 299865370 NOGVTROXXLTQLL-HHHXNRCGSA-N 458.537 4.360 0 1 JIAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2c(I)cnc(Cl)c2[nH]1 586963675 QCVJDILMDDHOBB-MRVPVSSYSA-N 461.716 4.263 0 1 JIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(Br)cc(Cl)c2[nH]1 586964924 OMDFDCOWPFFWHS-UHFFFAOYSA-N 466.796 4.436 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587167074 HFOFUYCDLPABPU-INIZCTEOSA-N 456.421 4.365 0 1 JIAF O=C1c2ccc(O)cc2O[C@](CO)(c2ccc(I)cc2)[C@@H]1c1ccc(F)cc1 587334907 IOYOLNKASZUHKL-IFMALSPDSA-N 490.268 4.383 0 1 JIAF COCCOCCOCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587597745 RSRXLSMLHOYGBO-SHQCIBLASA-N 480.513 4.154 0 1 JIAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cn(C)c2ccccc12 587622622 DPWFTQKZEJWAPL-UHFFFAOYSA-N 451.280 4.316 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)Oc3ccc(Br)cc32)N1 587684315 PHKMBFQQMSQAJK-UGZDLDLSSA-N 483.131 4.489 0 1 JIAF COc1cc(Cl)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587702348 YQOOAYOHZQXNEM-LZVRBXCZSA-N 458.711 4.337 0 1 JIAF Cc1nn(C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1I 587732656 MACDQLMMSUCKJP-ABKXIKBNSA-N 478.147 4.147 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CC/C2=C/N(C)C)N1 587764954 AUOHEXOHUPMAGQ-PMIXRGMFSA-N 468.411 4.404 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nc(NN)c(Cl)c(N)c1Cl 587864131 CXBCDWAOMOMWAN-UHFFFAOYSA-N 475.258 4.226 0 1 JIAF C[C@@H]1CN(C)C[C@@]12c1ncccc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962472462 HEFFJKGFODYWCH-JGDYJZKHSA-N 483.568 4.119 0 1 JIAF CCC[C@@]1(c2cc3cccc(OC)c3oc2=O)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962635037 NWGQNELTLYEGPT-WZONZLPQSA-N 477.435 4.343 0 1 JIAF OC(O)(C1=COc2ccc(Cl)cc2[C@@]12c1ccc(C(F)(F)F)c3c1CCN32)C(F)(F)F 962711121 SDQIFIXIDYMIRJ-KRWDZBQOSA-N 463.761 4.498 0 1 JIAF C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c2ccccc21 962894456 JIGVYKKZIKWODF-OSRRISJFSA-N 463.553 4.258 0 1 JIAF Cn1c2c(c3nc(SCC(=O)NC4CCCCC4)n(-c4ccccc4)c(=O)c31)CCCC2 1772593924 STIAWRFHPZDOQX-UHFFFAOYSA-N 450.608 4.144 0 1 JIAF COc1cc(/C=C/C(=O)N[C@@H](CC(C)C)NC(=S)NC2CCCCC2)cc(OC)c1OC 1772616299 LYJIAGKKXYNOGE-RJRNSMGGSA-N 463.644 4.011 0 1 JIAF CC(=O)N[C@H]1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772622604 LSVDAUWUFSKXFT-KNQAVFIVSA-N 465.937 4.206 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cc(F)cc(F)c3)o2)[C@H]1NC(C)=O 1857552777 AHACXESKIGRHTK-QPTUXGOLSA-N 476.520 4.176 0 1 JIAF CC(C)n1c([S@](=O)c2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 1857758465 BNWDHAVWVDQVSV-UUWRZZSWSA-N 475.622 4.069 0 1 JIAF COc1cc([C@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1N 1857766844 YCUAFYHLEYBWGL-HNNXBMFYSA-N 450.505 4.347 0 1 JIAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)CCCCO)O3)O1 2356489286 RATUIXLLNKEXBB-BKMJKUGQSA-N 460.567 4.181 0 1 JIAF CC(=O)Nc1cc(-c2cccc(C(=O)N(C)C)c2)cn2c(-c3cccc(C(=O)N(C)C)c3)cnc12 61895721 VAZGFEHNYDVMFM-UHFFFAOYSA-N 469.545 4.030 0 3 JIAF Cc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(C)CC1CCCCC1 61895883 SVUMULUMKQFDLE-UHFFFAOYSA-N 477.609 4.379 0 3 JIAF COc1ccc2c(-c3ccc(S(N)(=O)=O)cc3)c(-c3ccc(S(C)(=O)=O)cc3)sc2c1 61948047 NPRBIMIBZZLZPR-UHFFFAOYSA-N 473.597 4.295 0 3 JIAF CC(C)(C)n1nnnc1[C@H](c1cc2ccccc2o1)N1CCN(C(=O)OCc2ccccc2)CC1 95568117 BMXCFVIVKZAKKR-QHCPKHFHSA-N 474.565 4.218 0 3 JIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OC)cc1OC 767938 HPSPSJNPJJPDMG-AZGAKELHSA-N 460.530 4.163 0 1 JIAF COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1 776884 QEOUAXCFTKCNLJ-FQEVSTJZSA-N 488.540 4.368 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4154518 BLUWVZBENGBKET-GZGNHOFSSA-N 463.578 4.085 0 1 JIAF Cc1noc(NS(=O)(=O)c2ccsc2CCc2ccc3c(c2)OCO3)c1Br 13815672 MBZRSMYFGWYSRU-UHFFFAOYSA-N 471.354 4.122 0 1 JIAF C[C@H]1CCCC[C@@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1 13825495 XFAWSTHURRVWFP-OHHYBTEJSA-N 491.632 4.494 0 1 JIAF Cc1ccc(NC(=O)OCc2cn(-c3cc4nc(C(=O)O)c(O)nc4cc3C(F)(F)F)cn2)cc1 28372038 BASWGIUQSJFJKU-UHFFFAOYSA-N 487.394 4.295 0 1 JIAF O=S(=O)(NC[C@@H]1CCC[C@H]1[C@H](O)CCc1ccccc1)c1ccc(OC(F)(F)F)cc1 28571088 GGNWFVGMQOIJNH-IOMROCGXSA-N 457.514 4.274 0 1 JIAF COc1ccc(C(=O)CSc2nc(Cc3ccc(Br)cc3)c(C)c(=O)[nH]2)cc1 29058537 RCEBENIDDRPEGU-UHFFFAOYSA-N 459.365 4.415 0 1 JIAF CC(C)NC(=N)c1ccc(OCCCCCOc2ccc(C(=N)NC(C)C)c(O)c2)cc1O 40957016 XOSLFJFUUAUIHJ-UHFFFAOYSA-N 456.587 4.373 0 1 JIAF CC(=O)Nc1ncc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1 45496923 ZGLMCRPSORXWEG-UHFFFAOYSA-N 457.412 4.267 0 1 JIAF COc1ccc([C@@H]2[C@@H]([C@H](O)c3ccsc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71296771 PEEBFLNDSNEUCH-BHDDXSALSA-N 455.532 4.220 0 1 JIAF COc1ccc([C@@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2C(=O)c2cccs2)cc1 72120525 YINQEOZMVIHPFU-YTFSRNRJSA-N 478.549 4.344 0 1 JIAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCc3cccc4ccccc34)c2cc1OC 82136581 SXGVZAJUUAMQTK-HXUWFJFHSA-N 471.561 4.127 0 1 JIAF C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)n2)C1 82140051 DHHPZAAUQQCHHV-IAGOWNOFSA-N 462.525 4.424 0 1 JIAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@@H](O)[C@H]3O)[C@@H]2C)CC=C1C 85557284 TYIXBSJXUFTELJ-CMOMQJFLSA-N 474.638 4.431 0 1 JIAF O=C1c2ccc(Nc3ccc(F)c(NC(=O)[C@@H]4CCOC4)c3)cc2CCc2ccc(OCCO)cc21 95597692 XHDMFGHZBJELND-LJQANCHMSA-N 490.531 4.245 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)cc1 95875385 ZMAZWNHIUCVENS-SDHOMARFSA-N 489.582 4.232 0 1 JIAF COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c4ccccc4nc-3c2O)cc1 100705295 INZRLBGHMUINMA-UHFFFAOYSA-N 460.515 4.241 0 1 JIAF CCCCC/C=C/C=C/C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 101706010 PDJLXCBLDTYKBP-SNWHNAKTSA-N 498.660 4.059 0 1 JIAF biogenic,in-vitro COc1cc(-c2[nH]c(C(=O)NC[C@H]3CCCO3)cc3c4ccccc4nc2-3)cc(OC)c1OC 102375993 UJTKFAJRHSQRMS-MRXNPFEDSA-N 461.518 4.269 0 1 JIAF COc1cc2c(Nc3ccc(Br)c(F)c3F)ncnc2cc1OC[C@@H]1CN(C)CCO1 114820788 FKFOSUXFCGMEJY-LBPRGKRZSA-N 495.324 4.132 0 1 JIAF CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccnc(F)c3)n2)c1 142018240 DTTGEKGDXFLMIL-UHFFFAOYSA-N 483.500 4.079 0 1 JIAF CC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCc1ccc(N2C(=O)C=CC2=O)cc1)CC3 169346328 XZHCWHIQOYFQPU-UJCCJREASA-N 484.596 4.342 0 1 JIAF C[C@@H]1C(=O)[C@@H](C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C(=O)N1c1ccccc1 169717334 UJQJFKSBSKOZLZ-JPYJTQIMSA-N 466.534 4.050 0 1 JIAF Cc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2cnc(-c3ccc(Cl)cc3)s2)n1 218253725 ZOKITBNIUWKILT-WOSRLPQWSA-N 459.959 4.441 0 1 JIAF CN1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1 254135011 VWXMOLWJXUSYOA-UHFFFAOYSA-N 457.578 4.242 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ncc(OC[C@H]4CC4(F)F)cc3F)C2)cc1 261186361 XPAIVFOPKLXJAA-KVSKMBFKSA-N 478.515 4.245 0 1 JIAF CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CCCC3)CCC[C@H]21 299831481 QBPJJWQYSRZQSP-KCZVDYSFSA-N 468.425 4.222 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299876562 FXHPYCWARSRSTE-UGIARPQZSA-N 495.982 4.357 0 1 JIAF CCCc1sc(N)nc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587013185 JQIOFZGTXGAVSB-UHFFFAOYSA-N 489.649 4.221 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3nc(Br)c[nH]c-3n1)N2 587031728 PEHGBGNXUPFJJG-VUMIPSPVSA-N 451.375 4.194 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2c(F)cnc(Br)c2[nH]1 587107038 HMKLEVCIZZQHKH-NSHDSACASA-N 493.280 4.404 0 1 JIAF C[C@]1(c2nc3c(I)cnc(Cl)c3[nH]2)C=C(c2ccccc2F)NO1 587159168 ZXVRJPYPNQYJDY-MRXNPFEDSA-N 456.646 4.146 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(F)nc(N5CCCC5)c4)[nH]c3c2)cc1 587177416 IKMVQQWFXDPROI-UHFFFAOYSA-N 467.526 4.174 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587230422 IXYORGADVDUJKJ-IAGOWNOFSA-N 491.013 4.054 0 1 JIAF CS(=O)(=O)c1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587361189 SCSQDNQNZHRETK-NOZRDPDXSA-N 484.501 4.054 0 1 JIAF C[C@]1(c2cccc(N3CCCS3(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587376672 PVRVJEMWBZYFOQ-UKILVPOCSA-N 467.518 4.346 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1[C@@H](CC(C)=O)c1ccco1)[C@@H](C2)C3=O 587455454 MZLZNWXMYAKEBZ-HFEMMKKLSA-N 458.466 4.229 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](OCC)[C@]12CCCN(C(=O)C(F)(F)F)C2 587462733 RSSZKXYWMMKMNB-STZQEDGTSA-N 455.473 4.029 0 1 JIAF Nc1ccc(O)c2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587575126 AYGKGJYBXXAPER-YIXXDRMTSA-N 451.434 4.130 0 1 JIAF CCOC(=O)[C@@]1(Cc2ccc3ccccc3n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584810 BABJBYGVHZXPPX-KCWPFWIISA-N 455.466 4.447 0 1 JIAF COC(=O)c1cc(Br)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)[nH]1 587683879 XQABHKUROIMZJA-QPFGOUBPSA-N 460.141 4.263 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2nc(-c3ccc4c(c3)OCO4)no2)N1 587793035 JDSPEVSXXAPHCJ-WSVYEEACSA-N 460.303 4.359 0 1 JIAF COc1ccc([C@]2(CC(=O)C(F)(F)F)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962673329 ULKMSPXFDLEAOO-RPWUZVMVSA-N 472.463 4.107 0 1 JIAF CN1CCc2c(Br)cccc2[C@]1(c1ccccc1)[C@@H](N=O)C(=O)Nc1cccnc1 963289879 QZUKPLMIBDYMDK-JTHBVZDNSA-N 465.351 4.349 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(c1c(C)cc(C)nc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963778736 TXFVEPCRADXACM-GDLZYMKVSA-N 499.567 4.434 0 1 JIAF C[C@H](C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772606370 AFGAOETWTWDXRF-SGXKBVARSA-N 457.521 4.155 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN[C@@H](C(F)(F)F)C1 1772610510 WRECESGKKOPFJT-QGZVFWFLSA-N 470.373 4.417 0 1 JIAF O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CC1 1772639440 SGEZELHMEQVNFY-OAQYLSRUSA-N 480.958 4.488 0 1 JIAF CN(CC(=O)NCc1cnc2scc(-c3ccc(Br)cc3)n12)C(=O)c1ccccc1 1857639713 VACULXUXYQPMCS-UHFFFAOYSA-N 483.391 4.214 0 1 JIAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@H](CN(C(=O)Nc3ccccc3)C(=O)Nc3ccccc3)O2)no1 2356405941 IVNUXRZROXYGEK-QTJGBDASSA-N 494.548 4.038 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356434140 GYXZBAQIPOBGIJ-RZXIWJLASA-N 456.623 4.366 0 1 JIAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)[C@H](N)COC 2356470904 HSJPSWHAHDWCEF-XZOQPEGZSA-N 455.636 4.221 0 1 JIAF CC(C)=CCCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@@H]2O 2356604228 SIULEMGICFOQLA-CYSDGLOUSA-N 470.518 4.105 0 1 JIAF CC=CC=CC=CC(=O)O[C@@H]1[C@H](OC)C2=C(C(=O)N([C@H](C)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356710855 XLXWUZYXNWCPMH-HDCOVYJKSA-N 471.594 4.060 0 1 JIAF CCC[C@H](O)C[C@@H]1CC[C@@H](C)CCCCC(=O)N(C)[C@@H](Oc2ccc(OCCO)cc2)C(=O)C1 2356719329 VBCLHELHDUHGFC-LFYAFONDSA-N 477.642 4.338 0 1 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(Cl)c1 199359071 HQNMZCZXBKOPBH-GOSISDBHSA-N 470.772 4.338 0 3 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)c1 772459 CWTJLMCSVNIELQ-FYYLOGMGSA-N 454.910 4.401 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079369 FJFKPXQZWQUDLH-ARNLJNQMSA-N 481.955 4.487 0 1 JIAF COc1ccccc1N1CCN(CCCn2c(SC)nc3sc4c(c3c2=O)CCCC4)CC1 13761038 YDYDCIWNYGYDFE-UHFFFAOYSA-N 484.691 4.280 0 1 JIAF Cc1cccc([C@@](O)(CCN2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)c1 28359932 QEMMYSSVUOEYGR-GDLZYMKVSA-N 492.685 4.232 0 1 JIAF O=C1OCC2=C1[C@@H](c1cc(Br)cc(Br)c1)c1cc3c(cc1N2)OCO3 40379765 UCZHRMPZSPGWMZ-INIZCTEOSA-N 465.097 4.309 0 1 JIAF COc1ccc(Nc2nccc(N3CC[C@H](NC(=O)[C@H](C)c4ccc(Cl)cc4)C3)n2)cc1 45187536 AWHUSUBHSSDULE-UZLBHIALSA-N 451.958 4.381 0 1 JIAF O=C(c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1)n1nc(O)c2ccc(Cl)cc21 45497148 XMUCZAITKVMDFD-UHFFFAOYSA-N 488.352 4.489 0 1 JIAF COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccccn5)nc4c3)CC1)O2 49066492 XFQOJVQMPGVBGU-UHFFFAOYSA-N 468.513 4.274 0 1 JIAF O=C(c1ccc(CN2CCCCC2)cc1)N1CCc2[nH]c(-c3cc4ccccc4[nH]c3=O)nc2C1 68267323 HYKATHJWLKEHDK-UHFFFAOYSA-N 467.573 4.103 0 1 JIAF C[C@@H]1CN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)C[C@@H](C)O1 72178367 IWEVMJGBTSZRKZ-QSWVLOPZSA-N 470.573 4.276 0 1 JIAF O[C@H](CNCCNCc1ccncc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180612 BIJOXPXLXJVMMT-QGZVFWFLSA-N 458.406 4.080 0 1 JIAF O=C(N[C@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2ccc3ccccc3c2)n1 82080939 MOZHUAZKUKCJLO-AREMUKBSSA-N 496.611 4.438 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2C[C@H]2CCCO2)cc1 82179169 AOWLPEAYXAJTMY-OAQYLSRUSA-N 457.534 4.379 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccc(O)c2)nc2c(NCCCc3ccccc3)ncnc21 82179813 VYFMTASXCCAPNJ-UHFFFAOYSA-N 470.577 4.256 0 1 JIAF COc1ccc(CN([C@H](CC(C)C)C(=O)N(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 95554449 WOWLZXNNNWIXNT-OAQYLSRUSA-N 453.004 4.042 0 1 JIAF COc1cccc(-c2cnc(N3CCC(CO)CC3)nc2OC2CN(c3ccc4ccccc4n3)C2)c1 96168842 PKWBCOQGFPZXMI-UHFFFAOYSA-N 497.599 4.177 0 1 JIAF COc1ccccc1N1CCN([C@H]2c3ccccc3N(C(=O)c3ccc(C)cc3)[C@H](C)[C@@H]2O)CC1 96941840 VFQKMXCVFNZODU-MHWRTBLVSA-N 471.601 4.277 0 1 JIAF Cc1ccc(-[n+]2noc(O)c2CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)cc1 103194318 XMNXLCOQSBQWPV-UHFFFAOYSA-O 484.605 4.326 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)N(C(=O)c3ccco3)C2)c1 104628620 LNTAWKMFIANKDA-ZGDJDEAKSA-N 480.605 4.275 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(F)cc3)CCC1)N(N=O)CC2 114978668 VZGOWKZLCTUZQY-HSZRJFAPSA-N 475.586 4.236 0 1 JIAF O=C(Nc1nc(C(F)(F)F)c(S(=O)(=O)Cc2c(F)cccc2F)s1)c1ccccn1 198926650 JLQOWRMYBLUFKX-UHFFFAOYSA-N 463.409 4.061 0 1 JIAF CCOC(=O)N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC)cc2[C@H]1Cc1cccc(Cl)c1 199767385 FWAWHSQIWVHPGT-PKTZIBPZSA-N 495.041 4.045 0 1 JIAF CC(C)Oc1ccc(Nc2nc(=O)n(CC3CC3)c(=O)n2Cc2ccc(Cl)cc2)cc1F 200509011 KWLZBQHILCASGJ-UHFFFAOYSA-N 458.921 4.187 0 1 JIAF CN(C)C[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 206939756 HYXXLNCSACYDRW-NRFANRHFSA-N 488.533 4.309 0 1 JIAF CC(C)[C@@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@@H](O)C[C@H]5[C@@H]4CC[C@H]3C2=O)C1=O 255205027 CZSDSCGXOOKZPH-ZRWLBTIDSA-N 472.714 4.228 0 1 JIAF CCCCc1ccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)[C@H](C)CC)cc1 504687856 DDUCALYSAOIHKI-VABHDBBGSA-N 478.637 4.373 0 1 JIAF biogenic O=S(=O)(Cc1nc2ccc(F)c(Br)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951594 ZWBCUKCMGWSKHU-UHFFFAOYSA-N 467.364 4.397 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)cc(C(=O)O)c3[nH]2)C[C@@H](C)O1 586968368 NNOVXNZWDSRCDN-BETUJISGSA-N 467.526 4.249 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3cncc(Br)c3[nH]2)[C@H]1c1ccccc1Cl 587060791 DUPXCCOERRCJCZ-ORAYPTAESA-N 463.763 4.468 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccc(F)cc1 587169781 KPEXNOKAADOWBV-MRXNPFEDSA-N 451.310 4.472 0 1 JIAF O=C1NCC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)[nH]c21 587324343 QKUNDYXXEYZTSC-GCJKJVERSA-N 471.282 4.010 0 1 JIAF COC(=O)c1cn(C(=O)OC(C)(C)C)c2nccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c12 587389716 ISSIKLJSQHRLOA-GOSISDBHSA-N 451.479 4.203 0 1 JIAF Cc1nn(CCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1Br 587657608 YPCZMHFFFGTADO-UHFFFAOYSA-N 455.287 4.201 0 1 JIAF O=C(c1ccn(COc2ccc(F)cc2)n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658095 FRYOFCSGFRONQL-UHFFFAOYSA-N 458.424 4.263 0 1 JIAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587718239 YWYZIQVWLOPFOA-XTZNXHDOSA-N 461.253 4.343 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(C[C@@H](N)C(=O)O)cc2)N1 587745441 JSBFCJHTAPDIBW-GKLUMCFYSA-N 483.381 4.369 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)c3ccc(Br)cc32)N1 587845679 RUYGRJOPBIGWHA-MGNBDDOMSA-N 489.204 4.306 0 1 JIAF COc1ccc([C@]2(/C=C3\NC(=O)CS3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587853532 ACRQSUKVGSSWKY-MEFXCWJKSA-N 463.372 4.079 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ncccc23)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645975 UABBQFARZRQOJW-SKCUWOTOSA-N 452.558 4.117 0 1 JIAF Cn1c(Cl)c([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c2cc(C=O)ccc21 962703533 LWPYTMBBSFADQK-CRAIPNDOSA-N 454.807 4.490 0 1 JIAF CC(C)c1nn(C)c2c1[C@]1(CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)NCC2 962903265 ABKPDLDFYZMZKD-FKRCVWNDSA-N 476.568 4.218 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](CCC2OCCCO2)(c2cc(F)c(Cl)cc2F)N1 962915130 ASHJLGSWBLXTTA-SIKLNZKXSA-N 455.860 4.143 0 1 JIAF CC(C)(C)OC(=O)N1CCC(F)([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)CC1 963151200 SETQMKOWPONTAN-ZBFHGGJFSA-N 485.578 4.170 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnn(-c3ccc(F)cc3)n2)N1C(=O)c1ccccc1 963451653 WALSXBGFHHNIJE-ZCYQVOJMSA-N 481.487 4.129 0 1 JIAF Cc1c(O)ccc2c1[C@H](c1cc(C(=O)c3ccc(Cl)cc3Cl)cn1C)N[C@H](C(=O)O)C2 963512581 XIIBZSVBNYPZIM-UWJYYQICSA-N 459.329 4.265 0 1 JIAF CC[C@H](C)OC(=O)C[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963774818 GKGOTSGDCHZDOP-YMGMXPECSA-N 492.572 4.400 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN[C@@H](C(F)F)C1 1772643872 DSWRDHDROLBZDO-QGZVFWFLSA-N 452.383 4.120 0 1 JIAF CC(C)(C)n1nc(-c2ccccc2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2c[nH]nc2C1 1857580078 ACKAYYBMHKLTHJ-UHFFFAOYSA-N 458.522 4.339 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5cccnc5)C4)cc3n2)cc1Cl 1857615486 OLKMVBVWCTXXAO-SFHVURJKSA-N 463.969 4.435 0 1 JIAF COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(OC)cc2)cc1 1857617999 DQOIGRSLAFVEKT-VAWYXSNFSA-N 451.548 4.316 0 1 JIAF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@@H](O)CC(=O)C(C)(C)C=C[C@@H](C)C2=O 2356403055 YDIBJNYWGGQDRW-YWSUVEIQSA-N 496.600 4.238 0 1 JIAF CC(=O)O[C@H]1C[C@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](OC(C)=O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]2(C)[C@@H]1C(C)=O 2356466689 PQFJWDOZYSYFLY-DIIAYCHYSA-N 486.605 4.012 0 1 JIAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@@H]2O)CC=C1C 2356517024 TYIXBSJXUFTELJ-IBTWFEAKSA-N 474.638 4.431 0 1 JIAF CC1CCN(C(=O)C[C@@H]2c3nc(-c4cccnc4)sc3C[C@@H]3[C@](C)(CO)[C@@H](O)CC[C@@]23C)CC1 2356740977 YYIGUPBITSRDTE-KDBHYVLISA-N 483.678 4.269 0 1 JIAF COc1ccc(C2=NO[C@@H](Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccco3)C2)cc1 61959367 YMFLDZXNTIDXJK-JOCHJYFZSA-N 456.502 4.275 0 3 JIAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 768005 CKKZJIIWBFYWOY-UOXRKKOCSA-N 482.781 4.400 0 1 JIAF CCCN1CC(=O)N2C[C@@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2128718 RCMAMXXFJKHDEP-MHECFPHRSA-N 466.379 4.372 0 1 JIAF biogenic CN(C(=O)Cc1cc(Cl)c(Cl)cc1NC(=O)CCCN)[C@H]1CCCC[C@@H]1N1CCCC1 6010175 BXXQJADEYXTKBC-SFTDATJTSA-N 469.457 4.079 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCc3nc(COc4ccccc4)c4c(c3C2)CO[C@@H](C)C4)cc1 13817469 VQPXFFZLIUGXBA-IBGZPJMESA-N 464.587 4.177 0 1 JIAF C[C@H](O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3 13972885 ACIAOTYWHUSEBZ-DZGCQCFKSA-N 461.967 4.304 0 1 JIAF Cc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)s1 28387654 ZQSYMZAURGWTGA-NRFANRHFSA-N 467.541 4.382 0 1 JIAF c1cnc(NCc2ccc3c(c2)OCCO3)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1 28569628 SINBLUGGXMLICT-UHFFFAOYSA-N 459.462 4.030 0 1 JIAF C[C@@]12CC[C@H]3[C@@](C)(CC[C@@H](OC(=O)c4ccccc4)[C@@]3(C)COC=O)[C@@H]1C[C@@H](C1=CCOC1=O)O2 28956161 BUHNHFSWGCFHEM-YXWBDTKTSA-N 482.573 4.248 0 1 JIAF CC(=O)CC[C@@H]1C(C)(C)CCC[C@@]1(C)C(=O)CC[C@@H](C)CC(=O)OC[C@H](CO)OC(C)=O 34467028 MPMVGXQIUMDTAR-MTPHGBLSSA-N 454.604 4.031 0 1 JIAF Cc1ncc(-c2nc(Nc3ccc(N4CCC[C@H]4C(=O)N(C)C)cc3)ncc2F)n1C(C)C 40916593 QJQJQFTXPSNLML-FQEVSTJZSA-N 451.550 4.169 0 1 JIAF CN(C)C(=O)O[C@@H]1C(=O)N(C)c2ccc(Cl)cc2[C@]2(c3ccccc3)N1C2(Cl)Cl 73353868 KKJMOKLDOLBGQK-CYORASJTSA-N 454.741 4.031 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198259 ZVVFFYJLTRWMIG-OYRJNNPGSA-N 498.664 4.261 0 1 JIAF COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OP(=O)(O)O)c(Cl)c3)OC2=S)cc1 84619764 BUTLITVRJPZZNE-ZSOIEALJSA-N 476.230 4.163 0 1 JIAF O=S(=O)(c1ccc(-c2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3c2)cc1)N1CCOCC1 95604967 SHXAYXVTAXHAHG-UHFFFAOYSA-N 496.976 4.420 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc(Cl)cc1)CC31CN(C(=O)NC(C)C)C1 95662540 GOEKWDDDUSGPML-QHCPKHFHSA-N 497.039 4.061 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)c1ccccc1 95678563 QXIWLMKZHSHPSY-DQCZWYHMSA-N 486.612 4.484 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95679566 WXPTUECRQXNGRW-HHJKRLRDSA-N 471.642 4.031 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCc1ccccc1)[C@H](C)CO2 95688636 DDLXNYQUNGDADK-VHFRWLAGSA-N 495.664 4.474 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@H](C)CO2 95690170 PEHKQIRDOAVSKY-UZINWLIJSA-N 481.637 4.431 0 1 JIAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCC1)O2 95699368 VNMFELZSRIMZFJ-ISJBWFOZSA-N 465.638 4.399 0 1 JIAF O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cn1)C1=C(O)c2ccccc2S(=O)(=O)N1 100100879 QBOFYMDFWGEMON-UHFFFAOYSA-N 462.314 4.213 0 1 JIAF C=CC(=O)Nc1cc2c(Nc3ccc(Cl)cc3Cl)ncnc2cc1OCCNC(C)=O 143284760 CXPFXSZABUYPDJ-UHFFFAOYSA-N 460.321 4.320 0 1 JIAF Cc1ccc(-c2noc([C@H]3C[C@](O)(C(F)(F)F)C3)n2)cc1NC(=O)c1cnc2ccc(F)cn12 144117078 QYWKXTQLSWTQAM-IPVJXJPOSA-N 475.402 4.255 0 1 JIAF COc1cccc2oc(-c3cnc4ccc(OCCC[S@@](C)(=O)=NC(=O)C(F)(F)F)nn34)cc12 204938338 COFXUPHNZJKPOK-UUWRZZSWSA-N 496.467 4.107 0 1 JIAF CCCCC/C=C/C=C/C(=O)O[C@@H]1C(CO)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@H]1[C@@H]2C1(C)C 238745711 BMSQOSCSLGJQPZ-JCZUOXGESA-N 498.660 4.059 0 1 JIAF CN(CCNCc1cn(-c2cccc(Cl)c2)nn1)CCNc1ccnc2cc(Cl)ccc12 299863485 PDMPENGEUPTVSU-UHFFFAOYSA-N 470.408 4.256 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299880286 MAIYGVQDWPIAQG-NQSCKRDGSA-N 485.606 4.364 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)ccc1OC 299880761 MUZWGJRZRGTKKP-IQONCRDZSA-N 471.550 4.499 0 1 JIAF O=Cc1cnn2ccc(-n3cc(CCCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12 473125819 YMUDLHBKUTXRGL-UHFFFAOYSA-N 498.418 4.179 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)OCCCO3 586936865 NXXLACLZWUOBFM-MRXNPFEDSA-N 461.609 4.114 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4csc([C@@H]5CCCO5)n4)[nH]c3c2)cc1 587017278 UPBKCIGNKCPCPD-IBGZPJMESA-N 456.549 4.347 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4c[nH]c5ccc(F)cc45)[nH]c3c2)cc1 587173986 DXNNZJRNBBNCOF-FQEVSTJZSA-N 479.537 4.235 0 1 JIAF COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587407620 DDQVSXQWXQTZGQ-IZZNHLLZSA-N 461.470 4.021 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1c(Cl)ccc4ncc(I)n14)[C@@H](C2)C3=O 587427464 IOSSBROZIDQYSA-XTZNXHDOSA-N 466.662 4.090 0 1 JIAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1C 587581084 KAJXYKYLBSTCJB-WSUBETFTSA-N 493.560 4.148 0 1 JIAF COC(=O)[C@]1(c2cccc(Br)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587680709 PSNJTNHZHABQLY-MLCYQJTMSA-N 457.137 4.302 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(NCc2ccccc2Br)c1OCC 587939490 FJMJIINKDWFAFC-UHFFFAOYSA-N 483.359 4.145 0 1 JIAF CSc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2[C@@H]2[C@H](O3)[C@H]2C(=O)O)cc1 653829304 BKJYABGDJXCRTG-XFRQHDKRSA-N 485.646 4.325 0 1 JIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3ccccc3)cc21 653872495 DJFAPAQDMDGGSM-WUFINQPMSA-N 497.639 4.474 0 1 JIAF CCOC(=O)CC(=O)C[C@@H]1C(=O)CC(C)(C)C[C@@]12c1ccsc1CCN2Cc1cccn1C 962396062 DXYFCTWCFBSPSD-QFQXNSOFSA-N 470.635 4.258 0 1 JIAF COc1ccc([C@]2(c3cccc(C)n3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1OC 962731283 RIKKXVFRJZXTSY-CYFREDJKSA-N 456.464 4.345 0 1 JIAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCNCC2)O3)O1 2356586370 WOJUEKLNFNYJME-HOFKKMOUSA-N 471.594 4.018 0 1 JIAF CC(=O)O[C@H]1C(C)=C(CCC(C)=CCO)[C@@]2(C)C[C@H](OC(C)=O)CC(C)(C)[C@@H]2[C@@H]1OC(C)=O 2356656983 QAZUYOWOVDRWER-RNEGGKCOSA-N 464.599 4.273 0 1 JIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@H](O)CCCC(=O)OC 2356709461 FIXJQRIEAIDXEN-VSKRKVRLSA-N 453.645 4.400 0 1 JIAF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@H](O)CC(=O)C(C)(C)C=C[C@H](C)[C@@H]2O 2356737507 YJUWVRZMROPFRS-VDSRFCGZSA-N 498.616 4.029 0 1 JIAF CSCC[C@@H](C(=O)NCc1ccccc1)n1c(C2CCN(C(C)=O)CC2)nc2ccccc21 95599252 NHOWMEKCAWTVSU-DEOSSOPVSA-N 464.635 4.373 0 3 JIAF O=C(Cc1cccs1)N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1 3840430 VNWHXLFFWJZOTJ-AVRDEDQJSA-N 479.989 4.353 0 1 JIAF biogenic CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)c1 11000205 HVKZRBIEZJLFKX-UHFFFAOYSA-N 478.599 4.072 0 1 JIAF C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1 13454604 XFAWSTHURRVWFP-JCRPQOFTSA-N 491.632 4.494 0 1 JIAF Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 13671955 KXSHHMIQRGVCEY-UHFFFAOYSA-N 474.483 4.211 0 1 JIAF COc1cc(NC(=O)C2CCCC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 13756904 NEMKRNRSIHZCJI-LJQANCHMSA-N 455.986 4.482 0 1 JIAF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSC(=S)N1CCCC1 15958425 BUZLPIXFSDVRRH-OQVUQACRSA-N 489.703 4.111 0 1 JIAF biogenic CCNC(=O)N[C@@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1 26827235 DQEPMDWNMZRPMH-NDEPHWFRSA-N 473.621 4.128 0 1 JIAF CCOC(=O)Cc1cn(C[C@@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)c2ccccc12 28894948 PGLFWZUGXOPVLS-HSZRJFAPSA-N 473.360 4.233 0 1 JIAF CC[C@H](c1nn2cc(Cl)cc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 36184700 HLMSMLBYLICYCM-HSZRJFAPSA-N 492.023 4.448 0 1 JIAF Cc1ccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc1NC(=O)c1ccc2ncccc2c1 40380678 DQFMRMLWLAESEZ-UHFFFAOYSA-N 488.569 4.444 0 1 JIAF O=C(NCC1CC1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1 49111996 ARXUIYQSARAZGV-UHFFFAOYSA-N 469.994 4.266 0 1 JIAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)C6CCCCC6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O 49881439 NYRCIIHWRYMOAU-DLFRJSDOSA-N 486.741 4.454 0 1 JIAF COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)C2 66078416 MGRXBAMJCADBPH-UHFFFAOYSA-N 493.398 4.009 0 1 JIAF CNCCOc1ccc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc2c1C 71296689 POHIGAAUFISIOF-UHFFFAOYSA-N 478.545 4.386 0 1 JIAF CCCCOCCCNC(=O)[C@@H](NC(=O)c1csc(-c2ccccc2OCC)n1)C(C)C 82070062 NGZNZOCVIHJJIK-NRFANRHFSA-N 461.628 4.286 0 1 JIAF N[C@@H](CC(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O 82156932 HVYSRLPOSBCBIE-SFHVURJKSA-N 476.533 4.318 0 1 JIAF COc1ccc([C@H]2[C@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 95588298 NXNAGXYORWSFHM-GOTSBHOMSA-N 451.475 4.004 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95699588 NBDIGSALJWDELS-MPCDZSKCSA-N 467.585 4.140 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95702031 LQRKOFBSTLXPSB-UDCNLSRBSA-N 495.570 4.379 0 1 JIAF CCCC(=O)N1CC2(CCN(CC3CCCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95793775 GREXCBBAZRFLOT-QHCPKHFHSA-N 453.627 4.376 0 1 JIAF O=C(C[C@H]1CC[C@H](O)CC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 100636761 WKCSANGLEHNNKN-PZHPOIIISA-N 484.710 4.425 0 1 JIAF C[C@H]1CN(C(=O)[C@H]2CN(CC3CC3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 101338126 OPLKXXLNRAMEBC-VHNNBIRDSA-N 468.588 4.392 0 1 JIAF CS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(-n4cccc4)ccc3Cl)sc2c1 117118479 JZNJIBSGZUYYIU-UHFFFAOYSA-N 474.951 4.106 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2Cl)CC1 138781586 DSVBUDHKIZVCPH-INIZCTEOSA-N 461.843 4.272 0 1 JIAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(Br)cc1)C(=O)N(CC)CC 138955143 NWGQHWGWLHKALX-OAHLLOKOSA-N 477.432 4.159 0 1 JIAF CC(C)(CNC(=O)c1nc(C#N)c2cc(Oc3cc(F)ccc3Cl)ccc2c1O)C(=O)O 146736930 DBYWIXVTXJEQOH-UHFFFAOYSA-N 457.845 4.237 0 1 JIAF CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(CN3CCOCC3)cs2)[C@H]2C(=O)CCCC2=N1 169690024 LNMOEQURKHRSNS-JWQCQUIFSA-N 463.603 4.400 0 1 JIAF O=C(Nc1ccccc1)N1CCN(Cc2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)CC1 200260214 VVTFMJHKXRVORP-UHFFFAOYSA-N 485.993 4.457 0 1 JIAF CN(C)C[C@@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218359638 ATXDCAVJFNIXTD-QGZVFWFLSA-N 463.891 4.241 0 1 JIAF Nc1nccn2c(NCc3ccccc3)c(Cc3cc4c(cc3Br)OCO4)nc12 263620946 QOEANVPMVDTINQ-UHFFFAOYSA-N 452.312 4.006 0 1 JIAF in-vitro O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn([C@@H]4CCNC4)c3)c2)c1)Nc1ccccc1Cl 299830451 IMARJVJNXLXPIX-HXUWFJFHSA-N 490.955 4.153 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c2c1 587069349 JMHCBUGMGWNODO-INIZCTEOSA-N 470.982 4.311 0 1 JIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cc(I)cnc3[nH]2)c1 587153995 INOKCMBRZHYBPQ-UHFFFAOYSA-N 494.289 4.169 0 1 JIAF O=C(O)CC[C@@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356622 KRSPKEIOMURRGK-AHWVRZQESA-N 464.445 4.422 0 1 JIAF COC(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587359929 SXEXOPHNIHERQC-UKILVPOCSA-N 450.418 4.078 0 1 JIAF COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4ccc(O)c(OC)c4)Oc4cc(C)c(C)cc41)[C@@H](C2)C3=O 587453765 HADZJHUUBLWRFG-OOXLZHEQSA-N 472.493 4.372 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](C(=O)OC)Oc2ccc(Br)cc21 587460328 TURCSXGVUBFTKD-KNQAVFIVSA-N 461.308 4.292 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@H](NC(=O)C(F)(F)F)c1cc3c(cc12)OCO3 587550299 UJZZIAGPVGRGAT-IJHUGTEESA-N 499.397 4.101 0 1 JIAF O=C1COc2ccc(C(=O)c3c(C(F)(F)F)[nH]c4c3c(Br)cc3n[nH]cc34)cc2N1 587622040 VDHCCOUNZAYHIT-UHFFFAOYSA-N 479.212 4.387 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(C(=O)O)=C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587731066 JVGYIWBVPBADAX-VERVWZFWSA-N 477.305 4.433 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587759061 RWMKNSSYOAHHSL-VERVWZFWSA-N 458.331 4.253 0 1 JIAF CCN(CC)CCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587769905 PATKKGGINZNPSX-NPMXOYFQSA-N 460.391 4.054 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(N)c4c3)ccn2)CC1 653723510 FBKNXSIEOAYNBP-DYLHXGEVSA-N 468.605 4.372 0 1 JIAF COc1cc2c(cc1OC)[C@]1(CCNC(=O)c3[nH]ccc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675515 OCHNNQXKJWDSLA-RUZDIDTESA-N 499.489 4.126 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3ccc(I)c(F)c3)N12 962677455 ZTBUVFIMKXOOEZ-WIYYLYMNSA-N 476.289 4.167 0 1 JIAF CCOc1cc([C@@H]2c3ccsc3CCN2C(N)=O)ccc1OCC(=O)Nc1ccccc1C 962705349 NEKGRNCCQSFDKW-XMMPIXPASA-N 465.575 4.499 0 1 JIAF COc1ccc(OC)c([C@]2(CCCCC(=O)O)NCC3(CCOCC3)c3cc(OC)c(OC)cc32)c1 963196515 XATCUYSEXYGUFD-MUUNZHRXSA-N 499.604 4.261 0 1 JIAF CC(C)(C)[C@]1(c2cc3cc4ccccc4nc3s2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963220023 KRWSAQJYSGRHIB-OSOCVKALSA-N 485.613 4.220 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C[C@H](c2ccccc2)Cc2nc(O)c(C(=O)O)cc21 963634646 LBFHKXRBUMFGNO-PGXXRXHMSA-N 460.530 4.010 0 1 JIAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1cccnc1 1772574971 IAYTUQLCMYYGKB-UHFFFAOYSA-N 453.612 4.374 0 1 JIAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(N4CCCC4=O)CC3)cc2)[C@@H](N(C)C)C1 1772629113 SNPPCMHDNMNCGR-IAPPQJPRSA-N 478.656 4.255 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc(CCNC[C@H]3CCOC3)c(C)c2c1=O 1772647195 OVLKCAMUSIKGMB-GOSISDBHSA-N 463.603 4.145 0 1 JIAF CCOc1ccc([C@@H]2C[C@@H](SCC)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 1857553287 FRUWIXMXJPOEJV-BHIFYINESA-N 463.621 4.352 0 1 JIAF CC(=O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857572685 NDYZIXIMAPJNMH-UHFFFAOYSA-N 452.536 4.136 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@]2(C)O[C@]34CC[C@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 2356378138 XLKFUJPNXPVFRF-IMSNTSMCSA-N 452.591 4.446 0 1 JIAF CC=C(C)C(=O)O[C@@H]1C[C@@H](OC(C)=O)n2ccc(COC(=O)C(=CC)COC(=O)C=C(C)C)c21 2356596280 DZBWFFPQOFEYIE-NHCUHLMSSA-N 473.522 4.003 0 1 JIAF CC1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(Br)cc2)CC1 3028903 QZJGGQWHSPRNFU-UHFFFAOYSA-N 453.358 4.184 0 3 JIAF CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3ccc(F)cc3)no2)cc1 61926853 LEFNXCYJEXOCDJ-JOCHJYFZSA-N 464.497 4.070 0 3 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)cc(OC)c1 768990 SFTOBNLYEFOELY-FYYLOGMGSA-N 454.910 4.401 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043656 RJNDLSANWOUTNU-SRUXOGRHSA-N 459.949 4.057 0 1 JIAF Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F 9439353 MRUBPOXMECHNLB-UHFFFAOYSA-N 476.913 4.247 0 1 JIAF Cn1nnnc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C 13587817 OLEVPNFPMHZYQB-RUZDIDTESA-N 492.366 4.320 0 1 JIAF Cc1oc(-c2ccccc2Cl)nc1C[S@](=O)CC(=O)NCCCN1C[C@H](C)C[C@@H](C)C1 15944389 IOZHOTFCFNTCRJ-AUOLZGSSSA-N 466.047 4.036 0 1 JIAF CN1CCN([C@H](CN2CCN(CCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 28646129 LEKKRGFWNRBEDN-GDLZYMKVSA-N 460.641 4.128 0 1 JIAF Cc1ccc(OC[C@H]2O[C@H](n3cnc4c(Cl)nc(N)nc43)C[C@@H]2Oc2ccc(C)cc2)cc1 31871751 SVNDYEFTLZCTEX-ZCNNSNEGSA-N 465.941 4.493 0 1 JIAF CN1CCC(NCc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)s3)cc2)CC1 45194445 OBGBHBYBOQINJE-UHFFFAOYSA-N 455.649 4.077 0 1 JIAF O=S1(=O)c2c(F)cccc2O[C@H](COCc2ccccc2)CN1CCc1ccc(F)cc1 72104310 PYQHGDSPKKKZAW-NRFANRHFSA-N 459.514 4.176 0 1 JIAF O=S(=O)(NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1)C1CCCCC1 72184529 XBZWELUWALMHOD-JOCHJYFZSA-N 482.572 4.301 0 1 JIAF CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1ccc(Br)cc1 73225042 UWKWOTCLGZNOKY-UHFFFAOYSA-N 480.702 4.171 0 1 JIAF O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCCCC1)c1csc(Nc2ccccc2)n1 82086090 ROKQSCWPRMYVKY-NRFANRHFSA-N 464.591 4.214 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1ccccc1 95702320 UFTAWPWKUOWBOI-OUDXUNEISA-N 477.580 4.240 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3F)ccc1N[C@H]2CO 95877350 FOXVSVDWQWNGCE-PZGSVQSZSA-N 468.550 4.040 0 1 JIAF CCOC(=O)C(C)(C)N[P@@](=O)(c1ccc(-c2nc(N)sc2CC(C)C)o1)N1CCCC1 101716091 WMYLXSKMSDGBGZ-PMERELPUSA-N 468.560 4.029 0 1 JIAF Cn1c(N2CCO[C@@H](c3ccc(OC4CCCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113089331 YPMDBBKMLRPQMP-XMMPIXPASA-N 464.541 4.271 0 1 JIAF COC(=O)CC[C@@]1(C)[C@H](C(C)(C)O)CC[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4 200206212 JKFLFNMNDLLEOU-PERMLSPLSA-N 460.567 4.124 0 1 JIAF O=C(N[C@@H]1CN(C(=O)OCc2ccccc2)CC(F)(F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205012763 FOXHNZSWJJFAKA-FQEVSTJZSA-N 491.498 4.401 0 1 JIAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NC5CCC5)nc4c3)CC1)C2 261088760 DCEWFGSKXKGBLF-UHFFFAOYSA-N 486.620 4.112 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cc(OC)c(O)c(OC)c1 299881231 NPZMMXJZUGZGCT-CPBJTQKISA-N 499.560 4.349 0 1 JIAF COc1ccc2c(c1)[C@@H](Cc1ccc(OC)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2 473099596 GSCPBXGILUOMRH-RUZDIDTESA-N 460.574 4.171 0 1 JIAF COc1ccccc1C(=O)N[C@H]1CC[C@H](CNS(=O)(=O)c2cc(C(C)C)c(C)cc2OC)CC1 473116592 XCPDFAOWAGOMIF-MXVIHJGJSA-N 488.650 4.403 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cc3ccccc3cc2NS(=O)(=O)c2ccc(OC)cc2)cc1 473152616 UOZHSQOYXMSKRH-UHFFFAOYSA-N 498.582 4.459 0 1 JIAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)cc1 586946499 LLTIJXJUOPODHT-GFCCVEGCSA-N 475.876 4.239 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587230949 KHMSMWYWUJUNDV-VQTJNVASSA-N 475.549 4.325 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C\N(C)C)(c1cc3c(cc1Br)OCCCO3)O2 587370311 DYDGYVFORSCDSI-UZQCKINESA-N 473.367 4.437 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1 587607675 NCOASCSBQNIPON-DHLKQENFSA-N 477.494 4.263 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(F)c(Br)cc12 587729164 GIQWBPKXGKKYFL-SKLCBMLGSA-N 458.100 4.220 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587794871 VMIVIFBYKHXIAU-XMHCIUCPSA-N 479.438 4.228 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(c1ccc(F)cn1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963732418 SMMGLRHJOKUHND-MHZLTWQESA-N 473.504 4.250 0 1 JIAF C[C@@H](CO)NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772580226 NTRAKVAAPWCRRE-HNNXBMFYSA-N 493.926 4.090 0 1 JIAF O=C(CCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1 1857587950 FNINLKAXXFOPIJ-UHFFFAOYSA-N 456.545 4.307 0 1 JIAF COc1ccc([C@@H]2SCC(=O)N2c2ccc3nc(Cc4ccc(O)cc4)c(=O)[nH]c3c2)cc1 1857610704 FBLOKNMHQGBVGY-VWLOTQADSA-N 459.527 4.007 0 1 JIAF CC(C)CC(=O)O[C@@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 2356711051 GVQQCRZMVMBKCE-KOZSNKDFSA-N 474.638 4.172 0 1 JIAF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(Cc3c[nH]cn3)C2=O)c1 598349 SYNRPHGHCPARDX-VWLOTQADSA-N 464.529 4.250 0 1 JIAF O=C(NCCOCCO)c1c(-c2ccccc2Cl)noc1-c1cc(Br)ccc1F 2482008 WXKKRMZTISSHQQ-UHFFFAOYSA-N 483.721 4.302 0 1 JIAF CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccc(O)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12 28524958 CGTIZPACPXMUHP-XMMPIXPASA-N 491.595 4.491 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 36381373 QELATTYLGDJFQF-UHFFFAOYSA-N 450.589 4.178 0 1 JIAF COC(=O)/N=c1/[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3cc(Cl)cs3)cc2[nH]1 38217704 ADMJOUDOEHXHLM-DAOPMYJZSA-N 482.949 4.288 0 1 JIAF O=C1C[C@]2(CCc3ccccc3C2)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 40423623 CJXOLQLIYNCESH-AREMUKBSSA-N 485.550 4.152 0 1 JIAF COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC(=O)c1ccccc1 40874123 ZOSSZDQPAOYKCU-UHFFFAOYSA-N 478.453 4.419 0 1 JIAF biogenic,in-vitro CO[C@@H]1O[C@H](COc2ccc3c(c2)CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(OC2CCCCC2)cc1 49802669 JHCIPKIVMFQPRN-XYPQWYOHSA-N 498.616 4.196 0 1 JIAF CO[C@H]1O[C@H](COc2cccc3c2CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(OC2CCCCC2)cc1 49802833 IMLXOADIZLVUNN-RQKPWJHBSA-N 498.616 4.196 0 1 JIAF COc1cc(-c2nc3c(NCc4ccccc4)ncnc3n2CCN2CCCCC2)ccc1O 82178245 KLKCEDSXWKVEPP-UHFFFAOYSA-N 458.566 4.306 0 1 JIAF CSCC[C@@H](Nc1nc(-c2ccc(Br)cc2)cs1)C(=O)NC[C@@H]1CCCO1 82194512 DMQHIJGODDQVLK-JKSUJKDBSA-N 470.458 4.401 0 1 JIAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](CC1CCCCC1)N2 82205120 VLOCOLIHWVLDCB-QFIPXVFZSA-N 478.568 4.280 0 1 JIAF COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)CCN(C)C 84712705 SELFMPBDHZMAID-UHFFFAOYSA-N 456.612 4.010 0 1 JIAF Cc1cccc(CCN2C(=O)c3ccccc3[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)n1 95554364 FNGXQPVWYXMHOW-QFIPXVFZSA-N 469.463 4.345 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688256 GXVYAWRPGJOMAV-MPCDZSKCSA-N 485.600 4.180 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCC1)[C@@H](C)CO2 95693945 VSOIFNIWZGPCNV-RLSLOFABSA-N 473.658 4.421 0 1 JIAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95869074 CBTYYZLNLJQUTQ-DFCKQENNSA-N 491.563 4.229 0 1 JIAF Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1 96909611 UAGIOQUVPZGBMF-KRWDZBQOSA-N 468.483 4.368 0 1 JIAF COc1ccc(-c2cc(C(=O)NCCC(=O)NCc3ccccc3OC)c3ccccc3n2)cc1 96910680 HTVYYKMHYXGFER-UHFFFAOYSA-N 469.541 4.355 0 1 JIAF CCNc1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C 98185404 OPCTXTBGUHYXPD-UHFFFAOYSA-N 488.632 4.161 0 1 JIAF Cn1cc(-c2ccccc2)c2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@@H](C4)[C@]3(O)C2 101027437 GVXHSKPNQNLBBI-FWDASRDPSA-N 454.570 4.097 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@]12Cc1ccc3ccccc3c1C2 101223179 WWHBVDPXSKVTSJ-BEJMMGEESA-N 493.603 4.074 0 1 JIAF COc1cccc(CNC(=O)c2nc(Br)c3cccnc3c2N[C@H]2CC[C@H](N)CC2)c1 103066969 SIURVQNINFEVGA-IYBDPMFKSA-N 484.398 4.013 0 1 JIAF CC1(C)CCc2cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)ccc2O1 169702654 KCOZXKLCHFCODG-UHFFFAOYSA-N 450.535 4.480 0 1 JIAF COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1[C@H]2[C@@H]2C[C@]1(C(=O)O)c1ccccc12 195478396 CJILBBFZBHOSEH-BXBFXWOLSA-N 450.145 4.403 0 1 JIAF CCN[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(F)c(F)c1 202731677 BLCMOWYYKUQCGE-OZXSUGGESA-N 476.633 4.477 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@H](C)N2CCSCC2)[C@H]1c1ccccc1 253779007 LIIJRQRLWNVHMV-OXCRQBJNSA-N 482.646 4.306 0 1 JIAF CCN[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1 261142124 NGHCWGJHYFQFOG-WGSAOQKQSA-N 499.685 4.179 0 1 JIAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@@H]3[C@H](O)[C@@]21C 504294476 XJBYWFYXIAOOJI-WFVPBGGWSA-N 479.448 4.400 0 1 JIAF biogenic CC(C)CCOc1cc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2cc1Br 586930914 KKKGFOQHGXOEMZ-UHFFFAOYSA-N 452.374 4.206 0 1 JIAF O=S(=O)(NCCc1nc2c(Br)cnc(Cl)c2[nH]1)c1c(Cl)cccc1Cl 586943450 XFCFODDZXZKEAC-UHFFFAOYSA-N 484.590 4.202 0 1 JIAF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3c(N)ncnc3[nH]2)cc1 586962904 JAZGIMSXVAFTOU-INIZCTEOSA-N 458.588 4.222 0 1 JIAF Cc1ccc(-c2nnc(SCc3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)n2C)cc1 586965909 VOJSRGFMAGYWHD-UHFFFAOYSA-N 458.551 4.018 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587033267 YCVLUDXKNMLNQU-RGZVIEDOSA-N 462.622 4.483 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(F)cnc(Cl)c4[nH]3)ccc2s1 587034678 JGJPDVZOYVIZEX-UHFFFAOYSA-N 462.890 4.297 0 1 JIAF NC(=O)c1cccc(C[C@H](N)c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c1 587260527 SSFCXTMQZHZZDZ-SFHVURJKSA-N 467.451 4.175 0 1 JIAF CCOC(=O)CCC(=O)NC[C@@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340198 UMEZOSHGGDLPNN-JYFHCDHNSA-N 471.525 4.135 0 1 JIAF O=C(O)CC[C@@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356625 KRSPKEIOMURRGK-RSXGOPAZSA-N 464.445 4.422 0 1 JIAF CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360442 NOKKEHLPEZQCHP-UKILVPOCSA-N 486.565 4.054 0 1 JIAF CN1C(=O)CS/C1=C/[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587372516 JIJGRXXTDVVRBH-CAEVTDCPSA-N 451.475 4.425 0 1 JIAF COc1cc2c3c(c1)O[C@@](C(C)C)([C@H](OC(C)=O)c1c(OC)ccc4ccc(=O)oc14)[C@@H](C2)C3=O 587449267 AROLEAWCVDGLRM-IYYJOCMQSA-N 478.497 4.257 0 1 JIAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576967 QJIXXXBERXEIQW-YIXXDRMTSA-N 450.450 4.006 0 1 JIAF Cc1cc(C)cc(N2C=C[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(C(=O)O)=N2)c1 587773584 ZSPPAKZYJZXGLM-FPTDNZKUSA-N 458.331 4.409 0 1 JIAF Cc1ccc([C@]2(c3c(N)nc4n3CCC4)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587774322 MHRDPMBXAMHXLD-PSLXWICFSA-N 455.375 4.448 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)NC1CCN(Cc2ccccc2)CC1 587869329 GWWQHFNRUKWKIC-UHFFFAOYSA-N 475.540 4.360 0 1 JIAF COc1ccc(-c2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)snc3c2)cc1OC 653764486 ZLGPHZFJZNXGGT-UHFFFAOYSA-N 460.559 4.338 0 1 JIAF CC1=C(C(=O)Nc2ccccn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N2NC=NC2=N1 653765588 GLUFOHFAPKNFGY-VWLOTQADSA-N 492.518 4.245 0 1 JIAF CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2cc(Cl)no2)C1 653831335 QVYLKYZECPHIHD-JKSUJKDBSA-N 478.940 4.013 0 1 JIAF CN(C)c1ccc([C@H](O)[C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962627259 FGWJBDXRXRUJDD-GRYUFTJMSA-N 486.490 4.227 0 1 JIAF Cc1cc(Cl)c([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c(=O)n1CCC(=O)O 962948499 BOOUQZSNYDZIEN-FQEVSTJZSA-N 484.902 4.044 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1cnc2cnccn12 962983753 DPQRSSQCXKZGJS-AREMUKBSSA-N 490.947 4.147 0 1 JIAF CN1C=C(Cl)[C@]2(C(F)=C1Br)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963136445 FNQRUBVWLOCISK-XYZCENFISA-N 494.770 4.144 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@@H](O)C2)cc1 1772623457 YZMZVWNQHSBDHP-YBVWCTEOSA-N 459.537 4.102 0 1 JIAF CC(C)Nc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1 1857551178 ZGGQXFPQDUKVPN-BNCCVWRVSA-N 479.356 4.010 0 1 JIAF O=C(CC1CCOCC1)Nc1ccc2c(c1)[C@@H](N1C[C@@H]3CC[C@H](C1)N3C(=O)C1CCCC1)CC2 1857563911 UOLKCAGCARVCNS-GSLIJJQTSA-N 465.638 4.295 0 1 JIAF COc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CC1 1857580952 DXXBABLKRGNIHP-VWLOTQADSA-N 463.969 4.274 0 1 JIAF COc1cc(F)c(F)cc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1 1857640668 WBEAFTGSPZEEIR-UHFFFAOYSA-N 490.517 4.135 0 1 JIAF N=c1[nH]c(N=c2[nH]nc3c4ccccc4nc(Sc4ccc(Br)cc4)n23)cs1 1911585167 OQLHXVUYHPKSJQ-UHFFFAOYSA-N 470.381 4.226 0 1 JIAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)[C@H](O)CC(=O)O1 2356583012 GGEZPMGQYPDHAV-TTYDKZBGSA-N 463.640 4.486 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(CO)C[C@@H]1O 2356607735 PFQZCDMDZPUVCJ-ILYGRSJRSA-N 490.725 4.055 0 1 JIAF COc1ccc(CCN2C(=O)c3ccccc3[C@H]2c2nnnn2-c2c(C)cccc2C)cc1OC 95603764 UERZMBVRGGUVRF-VWLOTQADSA-N 469.545 4.084 0 3 JIAF Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 758545 UNOOQXFTVNXORD-ILBGXUMGSA-N 492.616 4.391 0 1 JIAF CC[C@@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1cc(OC)c(OC)cc1Br 775130 AQZFZDUDXDWVGD-GFCCVEGCSA-N 493.329 4.428 0 1 JIAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 790488 HQFASLWKKCJNTM-GMAHTHKFSA-N 497.661 4.309 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4154007 MAIYGVQDWPIAQG-XJABCFGWSA-N 485.606 4.364 0 1 JIAF CCC(CC)c1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 13756565 RITIXPBLKVIIFG-JOCHJYFZSA-N 471.579 4.325 0 1 JIAF CCCCc1nn(-c2ccc(OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832642 VYPSRXIGJWWYNU-UHFFFAOYSA-N 481.560 4.281 0 1 JIAF CC[C@@H]1O[C@@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@](C)(CC)[C@H](OC(C)=O)C3=C3OC(=O)C=C1[C@@H]32 31897547 VYYRJRLCQZXBHV-SKQMPVBCSA-N 458.551 4.228 0 1 JIAF CC[C@@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)c1ccccc1 40422246 ATJHVNRESWKJTC-CJFCKSBESA-N 477.326 4.387 0 1 JIAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)([C@H]2CCCC[C@H]2O)CC1 40874028 LJAKXRVZCGXZJI-AZUAARDMSA-N 491.481 4.096 0 1 JIAF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1 45496774 PVPYGDJQVLVJGW-VWLOTQADSA-N 460.574 4.171 0 1 JIAF COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(=O)NCC3CC3)cc2)cc1 49050189 OGRIJHHUAIYESP-UHFFFAOYSA-N 464.587 4.226 0 1 JIAF CN(C)CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@]2=O 72173442 FDILSEFXWQLOGE-UMSFTDKQSA-N 496.032 4.349 0 1 JIAF O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccc2)c1 82155271 YHJBLRWHDZKBEA-WANHOSFCSA-N 455.576 4.232 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82200648 XPXRFTSQFPORIF-LSPDAZFOSA-N 496.648 4.158 0 1 JIAF CCOCCOC[C@@H](OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 84651856 WLHIZYBUFCVMQF-JRMGEIGVSA-N 472.626 4.372 0 1 JIAF CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 85639080 WJKJBBVBVFTCQK-KYYKPQATSA-N 453.623 4.076 0 1 JIAF COc1cnc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1 95562032 VAKSCAGQAFHWEJ-UHFFFAOYSA-N 482.409 4.148 0 1 JIAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C 95688848 XAICKZHKLVEFIU-KHCICDEESA-N 496.608 4.073 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@@H]32)cc1 95878300 HNOQQFKVSAASTK-NIJXNBFTSA-N 468.550 4.040 0 1 JIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1 96270854 KSROWRDKNMGWAM-DHIUTWEWSA-N 481.551 4.178 0 1 JIAF Cc1nc2cc(F)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2c(Br)cccc2s1 103246307 BRDNGEJCMTWPJE-UHFFFAOYSA-N 492.355 4.171 0 1 JIAF COc1ccc(/C=C(\COC(C)=O)c2cc(/C=C/COC(C)=O)cc(OC)c2OC)cc1OC 103265883 APLFFKKYMRZXOE-LRWKZWCDSA-N 470.518 4.401 0 1 JIAF NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c1[nH]c1cc(OCCN3CCOCC3)ccc12 113262007 AGLWMEDOUMKZQB-UHFFFAOYSA-N 485.371 4.500 0 1 JIAF C[C@H](Nc1cc(F)ccc1Cl)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116738205 PLWUZSWBNZPMAZ-AWEZNQCLSA-N 473.932 4.297 0 1 JIAF O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1 167593332 RQSNBTLCFQVWGQ-QFIPXVFZSA-N 463.545 4.019 0 1 JIAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695463 RMFVNSWZXMIFOT-FCHUYYIVSA-N 478.570 4.334 0 1 JIAF CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cccnc3)c12 169703453 KXRXYDBRDVRGMB-PUZFROQSSA-N 470.577 4.420 0 1 JIAF O=S(=O)(c1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1)N1CCCC1 220834866 WAKAZIGQCWNKDZ-UHFFFAOYSA-N 467.382 4.252 0 1 JIAF O=C(C[C@@H]1CCCOC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261110797 HZRDMMLAWDPBJF-FUDKSRODSA-N 456.627 4.477 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c(COc3c(C=O)cc(Br)cc3OC)nc2c1 586980425 YNIMFZUNZIUEDJ-UHFFFAOYSA-N 453.676 4.166 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)nc2c1 587124507 AYMMQOWVSCBIKH-JMCQJSRRSA-N 458.238 4.283 0 1 JIAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(Oc3ccccc3)ccc2[nH]1 587181612 WVHMZRWOYJBDIH-UHFFFAOYSA-N 460.231 4.059 0 1 JIAF COC(=O)c1ccc(COc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)o1 587448087 BKPBFOARZUDMCP-OSPHWJPCSA-N 450.443 4.151 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2ccccc2nc1N1CCOCC1 587594689 NPJBSUFQKBLVQQ-BVAGGSTKSA-N 454.482 4.480 0 1 JIAF c1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3nc4ccccc4s3)CC2)cc1 653811122 PLCYGHZPWDVHPD-QFIPXVFZSA-N 473.631 4.304 0 1 JIAF COc1ccc([C@@]2(c3cccc(C)n3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962698649 NMQIVFLKKPJMBV-NTKDMRAZSA-N 490.453 4.456 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2c[nH]c3c(I)cc(Cl)cc23)N1 962905222 CZNRXPRWPQUNQZ-JKSUJKDBSA-N 470.669 4.253 0 1 JIAF CN1C=C(OCc2ccccc2)[C@]2(C=C1C(=O)O)c1ccsc1CCN2Cc1cccnc1 962998295 UTIDCQXOQZBSIC-SANMLTNESA-N 459.571 4.369 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1cccc(N2CCNC2=O)c1 963904771 SEFPFBXRKKIRPG-JIPXPUAJSA-N 479.577 4.425 0 1 JIAF COc1ccccc1-c1ccc2c(C)nc3c(nnn3-c3cc(OC)c(OC)c(OC)c3)c2n1 1857560193 PLCTXGJNBNTRSZ-UHFFFAOYSA-N 457.490 4.374 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)oc1Cl 1857564838 CZIVUSJISIAXJB-BZNIZROVSA-N 455.292 4.141 0 1 JIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(C(F)(F)F)cccc3s1)CCNC2 1857604209 UNRXINYZPHDKKE-UHFFFAOYSA-N 484.569 4.254 0 1 JIAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)C(=O)O)cc3)n(C)c2c1 1857611593 BXZVDWZYXVCLLP-CQSZACIVSA-N 476.982 4.268 0 1 JIAF Cc1ccc([C@@]23C[C@H]2C(=O)N(CCCCN2CCN(c4cccc5sccc45)CC2)C3=O)cc1 1857653924 DWQCLXJTFOLDNW-FIPFOOKPSA-N 473.642 4.439 0 1 JIAF O=C(N[C@H]1C[C@H](c2nnc(-c3ccccn3)n2-c2ccccc2F)C1)c1ccnc2cccnc12 1911582036 YJZCHZMPLVJNHG-QAQDUYKDSA-N 465.492 4.088 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)[C@@H](OC(C)=O)[C@@H]1O 2356555385 SKAKJPNQCVOEEY-PBPSGSOMSA-N 492.653 4.405 0 1 JIAF C=C1NC(=O)C2=C1[C@H](C(=O)O)[C@](C)(C(C)=CC=CC=C[C@H](C)[C@H](O)C(C)C)C1=C2[C@@H](C)[C@@H](O)CC1 2356715474 XZVXDGKWYMFGNR-RMHCULBJSA-N 481.633 4.446 0 1 JIAF COc1cc([C@@H](CC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)c2oc(C)cc(=O)c2O)ccc1O 2356731914 LGEDGAZCSQUEMY-MZNJEOGPSA-N 491.544 4.280 0 1 JIAF CCOC(=O)N(Cc1ccccc1)Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 12725940 XPDYLLPTFMACQB-DEOSSOPVSA-N 460.530 4.271 0 3 JIAF Cc1ccc(S(=O)(=O)N(C[C@H](O)COc2ccccc2)c2c(F)c(F)cc(F)c2F)cc1 1662997 BNGLRQJRJUTPSW-HNNXBMFYSA-N 469.456 4.187 0 1 JIAF Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cc5sccc5n4C)C3)CC2)c1C 8605229 CLPRTLZZSOQEMO-FQEVSTJZSA-N 464.635 4.058 0 1 JIAF COc1cc2ncnc(N3CCN(C(=S)NCc4ccc(C(C)(C)C)cc4)CC3)c2cc1OC 13491516 VFGHBKIHJNLBHF-UHFFFAOYSA-N 479.650 4.141 0 1 JIAF CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1 13505676 FWYZPYSPSUEVGS-QHCPKHFHSA-N 458.559 4.032 0 1 JIAF CC(C)(N)CC(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1=O 13780684 UWVMXGKBLZZTBY-DEOSSOPVSA-N 485.584 4.143 0 1 JIAF CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2 14750360 GHXJKZJDMNWPSQ-UHFFFAOYSA-N 489.645 4.457 0 1 JIAF CCN(CC)CCCNc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964570 CWYATQDJBLLOFT-UHFFFAOYSA-N 477.602 4.347 0 1 JIAF COc1ccc(-n2c(S)nc3cc(C(=O)N[C@H]4CCC[C@@H](C)[C@H]4C)ccc3c2=O)c(OC)c1 34145345 VSTISUBNKLERTH-CLCXKQKWSA-N 467.591 4.246 0 1 JIAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(C(F)(F)F)c1 36088306 ZHPXUSDIAXKCGY-UHFFFAOYSA-N 469.402 4.324 0 1 JIAF O=C1CS[C@@H](c2ccccc2)N1c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 40411574 DRKWICHEVSHFGS-IBGZPJMESA-N 477.600 4.433 0 1 JIAF NNC1=Nc2nc3c(c(-c4ccc(Cl)cc4)c2[C@H](NN)N1)CCC/C3=C/c1ccc(Cl)cc1 40916405 XTSUOOVTGJDBET-QPMFXJJASA-N 480.403 4.448 0 1 JIAF CCCNCC1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OCC)OCO3 45288802 MUQBDQNGGLQPJB-JWQCQUIFSA-N 483.561 4.149 0 1 JIAF O=C(Nc1ccccc1)Nc1ccc(-c2nn(C[C@H](O)CO)cc2-c2ccnc3[nH]ccc23)cc1 49115891 MRVCHPICZWIIEF-FQEVSTJZSA-N 468.517 4.091 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN([C@H](c2ccc(Cl)cc2)c2cncnc2)CC1 72102881 PCYFFGXTILLTKC-OAQYLSRUSA-N 496.942 4.245 0 1 JIAF CCNc1nc(Nc2cc(F)c(C(=O)N3CCC[C@H]3COC)cc2OC)ncc1C(F)(F)F 72318667 UVZXJUWOKKKEJG-LBPRGKRZSA-N 471.455 4.070 0 1 JIAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCCCc3ccccc3)c2cc1OC 82131874 GUOZPCIBNZAFIB-UHFFFAOYSA-N 484.604 4.413 0 1 JIAF COc1cc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144280 OIPXTBYLIMTUAJ-ROUUACIJSA-N 468.598 4.278 0 1 JIAF Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)c1 84709105 DRVGIZJQPNEEIC-NRFANRHFSA-N 450.495 4.441 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]12C 86010755 WAJCGTCCWFRXDF-RLCRWLGASA-N 478.607 4.325 0 1 JIAF in-man Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1 108639048 IZGNURQCEXRYHW-NHCUHLMSSA-N 463.331 4.304 0 1 JIAF CC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)nn1C[C@@H]1CCO1 113477908 DCPIWCAHLIQQQU-HCRSBGHLSA-N 486.560 4.473 0 1 JIAF CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)c1coc2ccc(C(=N)N)cc12 141256469 ALQRDVOSAXNUHX-KJXAQDMKSA-N 461.562 4.281 0 1 JIAF COc1ccccc1-n1nc(OC2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1 145263613 NWSFHJWTWBRJFA-UHFFFAOYSA-N 461.971 4.004 0 1 JIAF Cn1cc(-c2cc(C(=O)N3CCOCC3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146355487 KOZYZBOEVUBCLS-UHFFFAOYSA-N 465.456 4.077 0 1 JIAF O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4occc34)CC2)CC1 169077008 IDLCGPWMKHMBHA-AKIFATBCSA-N 454.611 4.483 0 1 JIAF O=c1[nH]n2c(=O)n(Cc3ccc(C(F)(F)F)nc3)nc2c(-c2ccncc2)c1-c1ccc(Cl)cc1 169346539 VJYZJHYIWIUYFE-UHFFFAOYSA-N 498.852 4.029 0 1 JIAF COc1cc(OC)c([C@@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccccc2Br)[nH]n1 169352578 OLZKKYVFRNLIHH-RDTXWAMCSA-N 488.382 4.009 0 1 JIAF CC(C)n1ncnc1-c1cn2c(n1)-c1cc([S@](=O)C3CCN(C(C)(C)C)CC3)ccc1OCC2 203787337 HUAOHTKULCUTBL-UUWRZZSWSA-N 482.654 4.152 0 1 JIAF Cc1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3C[C@H]4C[C@@H]3CN4Cc3ccccc3)n2)on1 205276321 NRTKMMGLLYEWAG-NHCUHLMSSA-N 497.607 4.192 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)CCn1ncc2ccccc21 206915566 FPKYODYCUYVHOX-HSZRJFAPSA-N 496.976 4.174 0 1 JIAF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2cccc(Cl)c2)CC1 219342892 QGNIXBPHHLDXDO-UHFFFAOYSA-N 481.963 4.254 0 1 JIAF C[C@@H]1CCC[C@H](NC(=O)c2cc(O)nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc23)[C@@H]1C 253530828 CRISQOXIFWSOCC-LHUKNYEISA-N 459.612 4.058 0 1 JIAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3O)CC2)C1 261192695 ZSIJRKFDESNGJM-UWUNEBHHSA-N 499.537 4.293 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 299846875 SWTDXMBCOHIACK-WYZTXJGNSA-N 468.546 4.220 0 1 JIAF O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 299860355 GNLUXEUFYBODRR-UHFFFAOYSA-N 450.339 4.092 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)c(F)cc2[nH]1 586936482 NMZQAPNZCMJFEW-AWEZNQCLSA-N 458.378 4.237 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586962079 UMIMTCBRADFNNX-HVETUWLQSA-N 473.620 4.051 0 1 JIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)cc(C(=O)O)c3[nH]2)C[C@@H](C)O1 586968371 NNOVXNZWDSRCDN-CHWSQXEVSA-N 467.526 4.249 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)ccc2s1 587035396 SZUMKPLBUYHWMQ-UHFFFAOYSA-N 489.456 4.431 0 1 JIAF Clc1nccnc1N1CCC(c2nc3c(I)cnc(Cl)c3[nH]2)CC1 587085498 WSDTWHCKEWQHKL-UHFFFAOYSA-N 475.121 4.043 0 1 JIAF CN(C)S(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587369951 SAIPTLRKBVZFJC-ISKFKSNPSA-N 455.507 4.056 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](COc1ccc(C(=O)c3cncc(Br)c3)cc1)O2 587370553 FZVBEBHHEWDPLE-SFHVURJKSA-N 467.319 4.379 0 1 JIAF COC(=O)[C@@]1(CC[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CN(C(=O)OC(C)(C)C)CCC1=O 587518046 ZCRIRSNYMHSKSS-NSOVKSMOSA-N 499.604 4.439 0 1 JIAF CN(C)S(=O)(=O)c1ccc2[nH]c(Cl)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1 587606895 JFBDFEDCBLUHEY-NFBKMPQASA-N 498.944 4.480 0 1 JIAF O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F)n1ncc2ccc(Cl)cc2c1=O 587651074 BGZORWNIQNQTMK-MSOLQXFVSA-N 455.852 4.298 0 1 JIAF CCOc1ccc(-c2nn(-c3nccc(-c4cn(C)nc4C)n3)c(=O)c3ccccc23)cc1OCC 587671215 ZGUADSFOKSGSIS-UHFFFAOYSA-N 482.544 4.349 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(F)F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587719916 RRXLIHWNJYGBAI-MQJDWESPSA-N 486.284 4.100 0 1 JIAF COC(=O)c1noc(C)c1[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587796217 PQFHSJWDFDQVGQ-IPQOISQHSA-N 459.315 4.497 0 1 JIAF COc1ccc([C@]2(/C=C\C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808820 QTWULDZRPOKYJT-FFJGILLBSA-N 450.304 4.024 0 1 JIAF CC[C@@H](C(=O)c1ccc(OC)cc1)[C@@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963552229 PBDQYBRYSUGZNH-PEGYQXGSSA-N 489.568 4.469 0 1 JIAF COc1ccc(CCc2cc3nc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 1772571846 HHMYGKFULLRKST-UHFFFAOYSA-N 460.578 4.434 0 1 JIAF Cc1ccc(-n2nc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2=O)cc1 1772624665 OOFUYMWCXSZCMQ-UHFFFAOYSA-N 462.525 4.470 0 1 JIAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)C2)n1 1772651083 QYLYUTQSYHCBOD-HDICACEKSA-N 492.381 4.038 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)C[C@@H](O)[C@H]2Cc2ccccc2)n1)c1cn(-c2ccc(Cl)cc2)cn1 1857549683 WULXGJCITWEMTD-JJEOQYAHSA-N 488.979 4.198 0 1 JIAF CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3NCCOC)c2c1 1857581266 VFVSBYZOZCOHHL-UHFFFAOYSA-N 464.522 4.090 0 1 JIAF O=C(CSc1nnc(Cn2c(=O)oc3ccccc32)n1CCCc1ccccc1)NC1CCCC1 1857600993 XUEBZLIPXXPWPZ-UHFFFAOYSA-N 491.617 4.018 0 1 JIAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NC1CCCCCCC1 1857631492 YTKBXVYHQPZOEE-LEABRGHYSA-N 456.586 4.498 0 1 JIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@H](C)c2cc(O)c(N)c(F)c2)CC1 1857650872 CEOHWZGIBBWNFW-CYBMUJFWSA-N 454.468 4.184 0 1 JIAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cc(C)cs3)cc2c1C(N)=O 1857773120 OBVWAZKFFALEAF-UHFFFAOYSA-N 466.610 4.046 0 1 JIAF CCCC=CCC[C@@H]1C[C@H]2CC[C@H]3C(C(=O)OCCCCNC(=N)N)=C(CCCCC)NC(=N1)N32 2356420000 LMIRNBRTDWHRJM-XPNTWCBSSA-N 486.705 4.328 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C[C@H]2C(=O)OC[C@@H]12)OCO3 2356550625 IIEOCQLKEFBZIS-PMAPCBKXSA-N 496.512 4.004 0 1 JIAF CC[C@H](C)CCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCNC 2356785721 ARNHYCPCRMNCRD-VQTJNVASSA-N 453.557 4.191 0 1 JIAF Cc1ccccc1-c1cc(C(=O)NCc2cccs2)n(C[C@@H]2CC(c3cccnc3)=NO2)n1 36387835 ZZQDKRRNCVLYQX-IBGZPJMESA-N 457.559 4.438 0 3 JIAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@@H]2CCCN(C(=O)CCCc3ccccc3)C2)on1 61926110 YNFCQUPFNMUKPB-LJQANCHMSA-N 461.518 4.385 0 3 JIAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCN(c4ccccc4C)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 201458205 YQULRLGYXPXABW-LITSAYRRSA-N 499.611 4.455 0 3 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OC)c1 767538 SEFSNUFJRCDQSA-AOYPEHQESA-N 460.530 4.163 0 1 JIAF CC(C)[C@@H]1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=S)N1CC[S@](=O)c1ccccc1 5539115 AESMQOQXEXROQB-AUMHUTNHSA-N 476.492 4.148 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27195762 DSKGYSMMKZGPDP-TYUFNTDUSA-N 482.589 4.482 0 1 JIAF O=C(N[C@@H]1c2ccccc2C[C@@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28826168 BIRZVWSGQWZUDD-GBXCKJPGSA-N 489.984 4.378 0 1 JIAF CCc1cc(=O)c2ccc(OCc3ccccn3)c(COC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2o1 72118602 RTPSLHBOBRDKFR-WUFINQPMSA-N 491.540 4.495 0 1 JIAF Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCCc3ccccn3)co2)cc1 82074613 IAYGDQBSOLLFEI-RUZDIDTESA-N 485.540 4.146 0 1 JIAF O=C(NCc1ccc(OCC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCc1ccccn1 95554299 PZIKWOQKFKXXSK-JOCHJYFZSA-N 469.463 4.079 0 1 JIAF C[C@H](CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)CC(C)(C)C 95573071 XWYAUGQDHPVLDO-MRXNPFEDSA-N 471.573 4.285 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95681004 JPNIXWGMFZUKBH-DGUDUIIESA-N 497.611 4.180 0 1 JIAF C/C=C/S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 117339071 QZICNVZTZACKFZ-UCNQPIBUSA-N 461.027 4.481 0 1 JIAF CC[C@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2)c1nccs1 146097431 FDDFZFFOYFJCHB-MOPGFXCFSA-N 452.580 4.237 0 1 JIAF Cc1nc2cc(-n3ncc(C(=O)c4cc5c(F)cc(Br)cc5[nH]4)c3N)ccc2[nH]1 149927059 KESJSLSZDNGMAM-UHFFFAOYSA-N 453.275 4.253 0 1 JIAF CCOc1cc(N2CCNCC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1Cc1ccccc1)CC2 169702485 RNZUZRFZRXADHP-UHFFFAOYSA-N 495.631 4.118 0 1 JIAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 169709579 YCWBDEINSXYUJX-YRISNDGFSA-N 484.503 4.252 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(Cc2ccc(F)cn2)C1=O 201260738 CDZKFLFEPZANTJ-BHOIILBASA-N 476.596 4.247 0 1 JIAF CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3cc(Cl)c(Cl)cc3C[C@H]2O)C1 206911220 SWIORFPNKRRAHW-FYYLOGMGSA-N 460.336 4.407 0 1 JIAF CC(=O)[C@H]1CC[C@]2(O)[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 255273462 VPFFDNDJDXYGTG-MRGGMBKKSA-N 452.591 4.466 0 1 JIAF COc1cc(Nc2nc3n(n2)[C@@H](C)CC(=O)N3Cc2cc(F)ccc2F)ccc1-n1cnc(C)c1 299825116 COQZVNPOYIUIIK-HNNXBMFYSA-N 479.491 4.301 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 299875624 DFINMDMDLOERNA-MYZPCUFBSA-N 477.941 4.461 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)Cc2ccccc2OC)C1 299876937 GLVNJZJVINNNJE-AAKJRTNSSA-N 470.654 4.211 0 1 JIAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3c(Br)ccc(Br)c3[nH]2)cc1 586941338 SCJIOXBJLHDHCE-HJWRWDBZSA-N 485.201 4.487 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)N(C)C)c(Cl)c2)N1 587692675 HTACULTUJDHHAJ-YBTHPKLGSA-N 455.755 4.332 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2cccc(C(F)(F)F)c2)N1 587714371 PUJZLPYORGTVMN-ADLMAVQZSA-N 480.321 4.429 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CO[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)N1 587773762 KVEBJNVMQJHEJK-UBWHGVKJSA-N 455.368 4.118 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 587868598 PFFQBPPNTBDXGS-UHFFFAOYSA-N 480.752 4.147 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c(O)n[nH]c4c3)ccn2)CC1 653721778 WCSUTCOGWPMZMS-XMERXJNXSA-N 469.589 4.496 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2cccnc2)(c2ccc(F)cc2F)N1 962702091 HJSSGDBJVVLTGW-PZJWPPBQSA-N 452.354 4.409 0 1 JIAF COc1cc(C=O)ccc1OC[C@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962730965 PUEVPFFQJUHCDP-SQJMNOBHSA-N 469.459 4.476 0 1 JIAF Cc1cccc2c1[C@H](c1cccnc1-n1cnc(Cl)n1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863196 QJUMQJGUDWTGEE-UZLBHIALSA-N 483.956 4.350 0 1 JIAF COc1cc(CCOc2ccnc(NC(=O)c3ccc(N4C[C@H](C)N[C@H](C)C4)cc3)c2)cc(OC)c1 1857770682 WWCRQXUDSQOFEW-BGYRXZFFSA-N 490.604 4.159 0 1 JIAF CC[C@H](O)CNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)c(OC)c1OC 774632 DWRZZNVLSTXRKV-ZDUSSCGKSA-N 460.914 4.189 0 1 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)c(OC)c1OC 775074 COBKMQYDTRCLTE-RDTXWAMCSA-N 472.513 4.310 0 1 JIAF O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1)NC1CCCC1 2908847 JENPVPHTXKRYBL-UHFFFAOYSA-N 464.410 4.361 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4211477 JZERVTQTYPBGJR-QWFCFKBJSA-N 464.324 4.009 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccccn1)[C@H](c1ccc(SC)cc1)N(C)C2=O 4766864 MTVIHPVXWNQBSP-ZEQRLZLVSA-N 477.586 4.048 0 1 JIAF COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C(C)C)CC(=O)N32)ccc1OC(C)C 15954869 WVTCFVMWLOOPDX-QFQXNSOFSA-N 461.562 4.057 0 1 JIAF biogenic COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccccc3)CC(=O)N21 16032556 DNCAGAMIBRLDMV-UFHPHHKVSA-N 465.553 4.104 0 1 JIAF biogenic C[C@H](C(=O)NCCCNCCCCN)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 28236323 YWDODCQRCJWECN-XYGPKYNASA-N 473.746 4.397 0 1 JIAF CCCCN[C@@H](C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1 28827380 IYODMMGZTGSKGN-KSSFIOAISA-N 452.571 4.338 0 1 JIAF CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC)cc2)CCCCC1)C(=O)c1nc2ccccc2o1 34357966 UGRPZKSODHDSTO-NRFANRHFSA-N 477.561 4.437 0 1 JIAF CC(C)C[C@H](C(=O)N[C@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 35805801 CPLBEQAZPRICIH-NIGUNECTSA-N 472.589 4.496 0 1 JIAF biogenic O=C(Nc1ccc(F)c(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72177144 PASLDAQRXDKKSI-XOKHGSTOSA-N 477.323 4.169 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)NCc3ccccc3N)co2)cc1 82070449 FOPQFHFCHPKFRR-GOSISDBHSA-N 464.566 4.318 0 1 JIAF CCNc1nc(NCCCNC(=O)CCCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc12 82118725 XWIHVSMBUDNQSH-UHFFFAOYSA-N 481.597 4.029 0 1 JIAF CN(C)c1cc[n+](CCCCOc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1 95564954 UPFCKGGIGFFCNE-UHFFFAOYSA-O 457.598 4.353 0 1 JIAF CCCCN1CCN(CC(=O)Nc2ccc3c(c2)CCc2nnc(-c4cccc(Cl)c4)n2-3)CC1 95586678 MQARJPJJQLRHNG-UHFFFAOYSA-N 479.028 4.043 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O 95688342 DGGJSEMSEUAJQA-OSWQYVSFSA-N 485.600 4.180 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CCCC2)O3)cc1 95699407 HUDOXNPGJVTKHC-IPVFLDMMSA-N 465.638 4.399 0 1 JIAF CC(=O)N1[C@@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)C[C@@H]1CC2 101157246 PJXKTIHQTMUAES-SFTDATJTSA-N 468.495 4.140 0 1 JIAF C=C(N)NCCCC(=O)N[C@@H]1C[C@@H]2C[C@@](c3cccc(O)c3)(C1)[C@@H](C)CN2CCCc1ccccc1 169350719 DLMJPGOLEWWFAJ-JDFWKDIJSA-N 490.692 4.052 0 1 JIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3ccc(F)c(CN4CCC[C@@H](C)C4)n3)cc2)c1=O 169729163 HJIPEBVCQUVBDY-LJQANCHMSA-N 452.574 4.493 0 1 JIAF CC(C)c1cc(CNc2nc(Nc3cc(C(C)C)[nH]n3)cc(OC3CCN(C)CC3)n2)on1 203005792 ITVXEFBVTOOWIQ-UHFFFAOYSA-N 454.579 4.263 0 1 JIAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4C[C@@H](C2)C(F)(F)[C@@H](C4)C3)cc1F 216245656 ZVOOMGKRGBMERX-NIHSBSSQSA-N 498.567 4.224 0 1 JIAF CCOc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]2C 225989661 SWSXDFDTNOUMFT-LBPRGKRZSA-N 465.863 4.493 0 1 JIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 299884032 SJZRLLVQSFRYLU-MYZPCUFBSA-N 477.941 4.461 0 1 JIAF COC(=O)c1cc2[nH]c([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)nc2cc1OC 587032358 SWJZTPVWEFSCHP-AXLKIAQESA-N 458.565 4.485 0 1 JIAF CCOc1ccccc1[C@@](N)(c1nc2ccc(I)cc2[nH]1)C(F)(F)F 587093630 WOLSZMKJPSMNIT-MRXNPFEDSA-N 461.225 4.331 0 1 JIAF COc1cc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c2cn1 587129944 OTABGYRYGNXMMY-UHFFFAOYSA-N 464.480 4.283 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2cc(Br)c(F)cc2[nH]1 587178862 NGYQPYTWIHBGLC-UHFFFAOYSA-N 462.060 4.327 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349514 PVVACJNZCCFTLP-RWCIVJTCSA-N 478.472 4.438 0 1 JIAF CCOC(=O)N1CCN(c2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)o2)CC1 587767485 QZZLYALKPHTUKG-XCLFUZPHSA-N 466.351 4.083 0 1 JIAF O=S(=O)(c1ccc2nc(/C=C\c3ccc(OCc4ccccc4)cc3)[nH]c2c1)N1CCOCC1 587783954 JUZDHYFPFLOVNB-JYRVWZFOSA-N 475.570 4.333 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@@H]2N[C@@H](C)Cc4cc(Br)c(F)cc42)OCO3)n1 587798867 XAUBNZJUIUKDFD-CHNSCGDPSA-N 476.302 4.211 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832831 DCBGMBFTDDRYRX-WHEQGISXSA-N 464.331 4.392 0 1 JIAF CC(=O)C[C@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)c2ccsc2CCN1Cc1cccn1C 962397689 LMCCSMSKQWPQPK-SANMLTNESA-N 480.586 4.218 0 1 JIAF CCN(CC)C(=O)C1C[C@@H]2CCC[C@H](C1)C21N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699257 IDUQTFMOWOAWOI-SBNDYWGASA-N 470.507 4.333 0 1 JIAF COc1ccc([C@]2(c3oc4ccc(N)cc4c3C)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962929726 WJDRQGAIJAGGAW-NDEPHWFRSA-N 455.558 4.471 0 1 JIAF CC(C)(C)OC(=O)N1CCCC[C@@]2(C1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963151481 WVGUUMQJSZXMHP-IVZQSRNASA-N 467.588 4.006 0 1 JIAF COc1ccc2c(c1OC)[C@](c1ccccn1)([C@@H]1CCSC1)N(C(=O)c1ccccc1N)CC2 963159055 PIUUNKYFEPCEJQ-XHCCPWGMSA-N 475.614 4.376 0 1 JIAF O=C(O)CCC[C@@]1(c2cccc(Br)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963229296 JUWARBPPLFMWDO-REWPJTCUSA-N 469.335 4.095 0 1 JIAF Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)NCc4ccc(F)cc4)CC3)cc2F)c1Cl 1772622397 XBZLKMFIIITZBU-UHFFFAOYSA-N 472.879 4.423 0 1 JIAF COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(-c4ccccc4Cl)c3)cc2N)cc1 1857535098 XHURROQTTPBKBN-UHFFFAOYSA-N 483.933 4.251 0 1 JIAF N[C@@H]1COc2ccc(C(=O)N3C[C@@H](c4ccccc4)C[C@H]3C(=O)Nc3cccc(Cl)c3)cc21 1911575385 XORBWNMOGAANNC-NMNUPHIUSA-N 461.949 4.369 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC[C@@H]3CCCO3)C[C@H](c3ccccc3F)N12 2356656822 YYHHDVFRVXBRKV-ZBCSFBIYSA-N 477.580 4.420 0 1 JIAF C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O 2356699843 LAGPKKZZXHMTAU-NDVFAXLZSA-N 490.725 4.055 0 1 JIAF COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]2[C@]23C=CC(C)(C)O[C@@]12c1ccccc1N(C)C3=O 2356759762 VSELBETVYPLSQS-OTOHDBPVSA-N 457.482 4.297 0 1 JIAF COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C 36388513 AFDOONLEUHCRKR-QFBILLFUSA-N 470.488 4.273 0 3 JIAF Cc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)OCc2ccccc2)cc1 95568868 VNETXRFZEJPRRC-ZCYQVOJMSA-N 465.571 4.087 0 3 JIAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764875 IRMKVHOSEAQYJT-REWPJTCUSA-N 454.542 4.385 0 1 JIAF O=C(O[C@H]1CCC[C@@H]1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 3929208 WOFBHAKTZOZODW-QRQCRPRQSA-N 492.480 4.006 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCN1CCCC1=O 4153485 RDFCHWFPCTYCAZ-LADGPHEKSA-N 487.959 4.098 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCCCC2)[C@H]1c1cn(C)c2ccccc12 9776824 NTHFRLFIGFJGFU-KAYWLYCHSA-N 472.633 4.471 0 1 JIAF COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 13144217 IYXYYOXLKGNVGP-ISARSNTHSA-N 457.548 4.316 0 1 JIAF CC(C)c1nc2cc(Cl)c(Cl)cc2nc1S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1 28950901 JQDWYVIABCGIHR-UHFFFAOYSA-N 473.403 4.437 0 1 JIAF CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3ccc(N)cc3C2)CC1 36351909 AMCXJTXNFNTRKC-JOCHJYFZSA-N 474.024 4.090 0 1 JIAF N[C@@H](CC(=O)NC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1)Cc1ccccc1F 40394387 NTDATDSIMCFNCT-AREMUKBSSA-N 459.609 4.479 0 1 JIAF CCCCCCOC(=O)CC[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)OCCCCCC 40565619 QFJKCIZTONLXJQ-NRFANRHFSA-N 478.586 4.086 0 1 JIAF NC(=O)c1ccc([C@@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1 45255490 DMBTZUSYEJWBSE-SBHAEUEKSA-N 475.467 4.234 0 1 JIAF Cc1ccc(F)cc1NC(=O)CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1 58603832 TXDAYGPAZJWHJL-UHFFFAOYSA-N 469.564 4.429 0 1 JIAF COc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C 66101108 ASIZDXGNEBCHGH-QGZVFWFLSA-N 462.905 4.066 0 1 JIAF CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCc2ccccc2)c1 82191051 YENVNSGBTYTWMK-SFHVURJKSA-N 483.572 4.219 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccccc1OCC 82192446 XFOGZFCXOVBTCY-BUZBWCNWSA-N 450.579 4.201 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198363 RNBVAFMWHKQMFX-FJTQNUDJSA-N 458.643 4.133 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccccc2)O3)c1 95700383 OMJKSUXKOSBROH-IZVMNLJQSA-N 489.616 4.109 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95708855 RWSLHDGTQNPOLJ-LZJCXSABSA-N 495.570 4.379 0 1 JIAF CCN(Cc1ccccc1)c1ccc([C@@H]2C3=C(O)CCCC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 100703269 YHUIZIRHUBAWLH-HSZRJFAPSA-N 470.573 4.325 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1ccc(F)cc1)C2 102071952 TXILJKJKOYLCFT-ZXYWRSMDSA-N 466.460 4.197 0 1 JIAF Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C)c(C)[n+]2[O-] 102978217 NOENCWFNUILGAM-UHFFFAOYSA-N 477.561 4.059 0 1 JIAF COc1cc2c(Nc3ccc(Br)c(C)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 114823339 GFMZMGTWUAXGMZ-MRXNPFEDSA-N 473.371 4.162 0 1 JIAF CC(=O)N1CCC(C(=O)N(C)c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(-c3ccc(C)cc3)c2)CC1 144211075 OHCLNHIEMZEGBQ-FQEVSTJZSA-N 499.615 4.164 0 1 JIAF Cc1[nH]c2c(c1Cc1ccccc1)C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 169314395 PTRLFMOZDQWPIS-DQNAVNAOSA-N 468.597 4.319 0 1 JIAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@H](C(=O)OC)[C@@H]1c1cccc(C(F)(F)F)c1Cl 169712718 DAZUMWBSSONIGJ-IRXDYDNUSA-N 483.874 4.420 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@H](c2nc(C(=O)NCCc3ccccc3)co2)[C@H]2CC[C@H]1O2 253697367 AXLHXZFESBJRKM-APJZGJRSSA-N 474.557 4.168 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Br)cc(F)c4[nH]3)c2)o1 586923494 NNLUJYSBTMLQTF-UHFFFAOYSA-N 465.304 4.051 0 1 JIAF CCOC(=O)CNc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)cc1 587225231 NZGGXHUOMOHDME-UHFFFAOYSA-N 480.546 4.014 0 1 JIAF O=C(NCCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)OCc1ccccc1 587228330 ODQPDRMSNSUHFV-UHFFFAOYSA-N 484.965 4.486 0 1 JIAF COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4ccc(OC)c(OC)c4)Oc4ccc(C)cc41)[C@@H](C2)C3=O 587456332 TYANFTFQTVVJHQ-QBLOJZIGSA-N 472.493 4.367 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C2=C(Oc3cc(O)c(C)c(O)c31)[C@H](O)Oc1ccccc12 587482460 DWRCNMPQKGETJU-VSGBNLITSA-N 488.492 4.440 0 1 JIAF Nc1c(C(=O)O)ccc2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587582266 ZGUPKASBRUTUDY-DWACAAAGSA-N 479.444 4.122 0 1 JIAF CC(C)(C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1-n1nnn(-c2ccccc2Cl)c1=O 587621820 KKTMBDJCYRNCQX-UHFFFAOYSA-N 486.761 4.489 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc(Cl)c(CO)n3)c(=O)c3ccccc23)c(O)c1 587665831 RYBUIVWSFMLMTL-UHFFFAOYSA-N 450.926 4.145 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587702312 PEJMURDQODXRII-YBTHPKLGSA-N 454.723 4.152 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587773765 KVOMXLTUGXJALX-HWXRSXNUSA-N 455.368 4.116 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 587872671 QPAJHIAHQRDDEH-UHFFFAOYSA-N 454.461 4.476 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(C)nc(C)cc3[nH]2)cc1 587952675 AMDHFOUEASDAHP-GOTSBHOMSA-N 487.512 4.400 0 1 JIAF CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21 653849306 RYBRXOLQVVUVSC-UHFFFAOYSA-N 480.556 4.308 0 1 JIAF CCOC(=O)[C@H](C)[C@]1(c2ccco2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625567 NOHIATJFZMLZDD-PLHVGKBTSA-N 485.533 4.171 0 1 JIAF COC(=O)C1=C(C)N(O)c2ccc(Cl)cc2[C@]12c1cc(OC)c(OC)cc1C[C@H](C)N2C 962640680 RQVSSIQZIMXKOL-RKNYENMMSA-N 458.942 4.133 0 1 JIAF Nc1cc2c(cc1Cl)[C@@]1(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)c1ccccc1C2=O 962761889 HRZQOOQYNSRXGP-OFNKIYASSA-N 456.851 4.404 0 1 JIAF COc1cc(C=O)ccc1OC[C@@]1(c2ccc(C)c(C)c2)NCCc2ccc(C(=O)N(C)C)cc21 962935015 XFNNWCLENVDWCI-LJAQVGFWSA-N 472.585 4.295 0 1 JIAF CCOC(=O)[C@@]1(c2cc(C3OCCCO3)ccc2OC)N[C@H](CC)Cc2c1[nH]c1ccccc21 962954973 RMLRTEPGHCAIAD-CLYVBNDRSA-N 464.562 4.343 0 1 JIAF COc1ccc([C@]2(c3cnccc3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1OC 962963839 IUYJOGRTWGAAMP-HOYKHHGWSA-N 474.891 4.230 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(c1c(C)cc(C)nc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963778738 TXFVEPCRADXACM-LJAQVGFWSA-N 499.567 4.434 0 1 JIAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(OC)cc4)ncn3)cc2F)ccn1 1772632675 ZAROHVFQOKEDDA-UHFFFAOYSA-N 473.464 4.091 0 1 JIAF C[C@@H]1C[C@H](C)[C@H](O)C(CN)=CC=CC[C@H]([C@@H]2CCC[C@@H]2C(=O)O)OC(=O)C[C@H](O)[C@H](C)C[C@H](C)C1 2356687968 HSRFFKHGZLNWNZ-KGIUJBRMSA-N 493.685 4.071 0 1 JIAF O=C(OCc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)c1ccccc1O 1626377 VBYAWEPFQPSXSF-UHFFFAOYSA-N 451.276 4.211 0 1 JIAF O=c1cc(CSc2nc3ccsc3c(=O)n2Cc2ccc3c(c2)OCO3)c2ccc(O)cc2o1 2909183 VEMYUPJQJMYGIM-UHFFFAOYSA-N 492.534 4.339 0 1 JIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4051650 BOKSVNLDZXKAFS-CKUXNOBLSA-N 452.913 4.291 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153402 NQDJUDYZZJIYTG-WKHFQEMYSA-N 460.933 4.389 0 1 JIAF COCCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1[S@@]2=O 8597921 RSYRGKDHVSPQOT-MGBGTMOVSA-N 462.571 4.007 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 13374452 XBPVWACQUMEORV-QQRSIXIYSA-N 486.561 4.057 0 1 JIAF in-man Cc1coc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12 15953615 QIMQWJUVHDBXOI-JOCHJYFZSA-N 472.497 4.382 0 1 JIAF biogenic O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@@H](CCc2ccccc2)C1 25983510 OFZIKAGJMKZCGO-DEOSSOPVSA-N 488.613 4.328 0 1 JIAF CC(C)(C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1 27995943 XRPAYTMWNAUCMB-RUZDIDTESA-N 461.009 4.440 0 1 JIAF COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccc2)cc1 71319353 ZUGHHZXYEFRMOQ-AZGAKELHSA-N 474.601 4.401 0 1 JIAF O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1 72104787 MGSLLSIRNDMRFT-RZTXVSJASA-N 482.579 4.071 0 1 JIAF in-vitro CCOC(=O)CNC(=O)OCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl 72180026 KBNYYVMYOGJLGL-UHFFFAOYSA-N 455.294 4.070 0 1 JIAF CC(=O)N1CCN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc(C)c3)n2)CC1 82160103 KVNCCPQSUGEWFJ-UHFFFAOYSA-N 497.521 4.069 0 1 JIAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874072 WBHSHGOVYTWHGE-CMTIAEDTSA-N 480.605 4.106 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1 95877197 TYDVUMQVQAFQQR-AWCRTANDSA-N 490.669 4.417 0 1 JIAF CN(CCO)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 101554726 YPKPOCIBCOOAFB-PUZFROQSSA-N 464.594 4.369 0 1 JIAF COC(=O)c1cc2c(OC[C@@H](N)Cc3c[nH]c4ccccc34)ccc(Br)c2n1C 103224974 DRXJHWNBBNOUHK-AWEZNQCLSA-N 456.340 4.158 0 1 JIAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3noc(CF)n3)cc2F)CC1 103225273 MBENLYQROBDXOZ-QHCPKHFHSA-N 469.536 4.077 0 1 JIAF COCc1cccc(-c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)c1 168809274 NUGZEROYBYOMHP-SFHVURJKSA-N 486.572 4.231 0 1 JIAF Nc1ncnc(N2CCN([C@H](CCN3CCC3)c3ccc(Cl)cc3)CC2)c1-c1ccc(F)cc1 206941077 WOHMLWSICHUZCI-HSZRJFAPSA-N 481.019 4.477 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2CCC[C@H]2Oc2cccc(C(F)(F)F)c2)C3=O)cn1 221547870 BZTHPZLWOPECKG-VGOFRKELSA-N 486.494 4.065 0 1 JIAF CCN(CC)CC(=O)N[C@H]1C[C@@]2(N3CCN(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 299845305 YSVMKJGAOBJJRH-NCJVALPZSA-N 488.720 4.181 0 1 JIAF CC(=O)N[C@@H](Cc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(Br)cc1 586985853 SNWDQGCUFXMJLK-AWEZNQCLSA-N 453.134 4.213 0 1 JIAF O=C(O)c1cc(Br)cc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c12 587042460 KENKLUVIXHSBIK-CYBMUJFWSA-N 452.717 4.333 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4cccc5c4c(c3[C@@H]2[C@@H]1C(=O)O)-c1ccccc1C5=O 587105024 LRDZGMDZQLTUBW-DOYUUMQYSA-N 456.498 4.406 0 1 JIAF O=C(O)CCCNS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587209855 VLXHIBJVTJSYDS-UHFFFAOYSA-N 472.522 4.256 0 1 JIAF CN1CCO[C@H]([C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587550930 ZIRQUJIPSHWIFU-WRALFONMSA-N 451.906 4.233 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CCC(=O)NCc3ccccc3)c(=O)c3ccccc23)c(O)c1 587666965 IZFYXQRIBWJQCH-UHFFFAOYSA-N 498.583 4.352 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587810909 YICLCXJIGNATMZ-ZLOXQWCVSA-N 494.357 4.171 0 1 JIAF COc1ccc(Br)c(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c1 587867108 SKGHHLVZCLSQBF-UHFFFAOYSA-N 456.218 4.432 0 1 JIAF C[C@H]1CCc2cc(-c3ccc(OCCN4CCCC4)nn3)ccc2N1C(=O)c1ccc(O)cc1O 653662273 KHTIYNJMMLQJRX-SFHVURJKSA-N 474.561 4.011 0 1 JIAF C[C@H]1CCc2cc(-c3nc(Cl)nc4c3COCC4)ccc2N1C(=O)c1ccc(O)cc1O 653666151 JLVBJWREILIRAS-ZDUSSCGKSA-N 451.910 4.262 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](CC1CC1)[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962719281 SWFJSUXXNVBUGP-UYHISHBKSA-N 460.468 4.426 0 1 JIAF CCC(=O)Oc1[nH]c(C)c([C@@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1C 963172862 DPGJERSXXDOOSD-ZUOKHONESA-N 458.864 4.482 0 1 JIAF CN1CCc2c(Br)cccc2[C@]12CC(=O)[C@@H](n1cncn1)[C@@H](c1cccs1)C2 963282235 XGMDUMIENYGPOR-NQERJWCQSA-N 457.397 4.173 0 1 JIAF O=C(N[C@H]1CC[C@@H](c2ccccc2)CC1)C1=C(O)C(=O)N(C2CCN(c3ccc(F)cc3)CC2)C1 1772612546 DCPUIXNZMFJLSW-GRGXKFILSA-N 477.580 4.291 0 1 JIAF Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@@H]2CCCCN2)sc1CCO 1772635274 BXHQTNRAUATSIP-RXVVDRJESA-N 459.015 4.248 0 1 JIAF O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cc(O)ccc2I)CC1 1857585065 UWRMPFCIKCIHBW-UHFFFAOYSA-N 469.706 4.385 0 1 JIAF Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1 1857747167 PQNZVSVIDDXJQO-UHFFFAOYSA-N 456.546 4.015 0 1 JIAF CC(C)C[C@H](N)C(=O)N1CCC(Nc2ccc(-c3ccc(C(C)C)cc3)cc2C(N)=O)CC1 1857749904 DLBGUIWWPANTEA-DEOSSOPVSA-N 450.627 4.352 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@H]1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4 1857756076 FJFKKDLJVIXILF-XMMPIXPASA-N 491.496 4.198 0 1 JIAF COc1cc(C=CC(=O)Oc2ccc(C=CC(=O)NCCc3ccc(O)cc3)cc2OC)ccc1O 2356483136 XTBGPZOHAWGAEB-UHFFFAOYSA-N 489.524 4.106 0 1 JIAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2CCCCC[C@H](CO)C2)OC(C)=O)ccc1O 2356776149 QUAWRHZNVIINSL-NXYDZRKXSA-N 450.572 4.166 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)[C@H](O)C[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@@]1(C)CC3 2356873286 ZEAHJLBPUIFXLS-BXMZHMMWSA-N 496.644 4.401 0 1 JIAF O=C(NCc1ccco1)C1=CC2=N[C@H](c3ccc(Cl)c(Cl)c3)C[C@H](C(F)(F)F)N2N1 104010609 QOEPMOZQEWIRNU-GOEBONIOSA-N 459.255 4.381 0 3 JIAF COC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCc2cccnc2)c1 598354 JCPKXZXGYGYMRQ-UHFFFAOYSA-N 487.021 4.147 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N[C@H](CO)[C@H](C)CC 4153571 RKGNKRNFYHIXOI-HHBFSAGISA-N 454.567 4.099 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@@H]1[C@H](C(C)=O)[C@H](C(C)=O)[C@H]1c1c(OC)ccc2ccc(=O)oc12 13378362 WZTQDHIHDRTWFQ-DDOAZUFRSA-N 488.492 4.208 0 1 JIAF endogenous,in-man COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2c(OC)c(OC)ccc21 29552372 QVSJREVIYZIYAS-UHFFFAOYSA-N 489.480 4.170 0 1 JIAF CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1 34802297 VKAMBSPXFFZIQB-QGZVFWFLSA-N 471.508 4.326 0 1 JIAF COc1ccc2c(c1)CN(C(=O)CCC(=O)N1CCSc3ccc(OC)cc3C1)CCS2 35283061 HVEQUTDZWCHJAG-UHFFFAOYSA-N 472.632 4.053 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 38157783 PGKKZFPBWMBKQG-VXVAYLJWSA-N 465.634 4.168 0 1 JIAF COc1cc(C)nc2ccc(NC(=O)COCC(=O)Nc3ccc4nc(C)cc(OC)c4c3)cc12 45196080 VBCIIOHQCHUXOH-UHFFFAOYSA-N 474.517 4.011 0 1 JIAF Cc1cccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)c1 66100534 VOZLTVHYIVPTSW-UHFFFAOYSA-N 463.542 4.137 0 1 JIAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCCC3)c(-c3ccccc3)n2)cc1OC 82133300 RDZGMPKYUIXQCD-UHFFFAOYSA-N 460.578 4.466 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(NCc2ccc(C)o2)nc1-c1ccc(F)cc1 82139667 XELKILUSXPLLDC-UHFFFAOYSA-N 470.545 4.311 0 1 JIAF C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]12C 86010703 WAJCGTCCWFRXDF-WJWJRJAMSA-N 478.607 4.325 0 1 JIAF in-man Nc1cc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)ccn1 95584647 GKTIKORAIATFBH-UHFFFAOYSA-N 479.465 4.193 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95687293 KMNVMWYFKSTSRQ-LZCXECNNSA-N 481.637 4.431 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95864656 KXFHRBKAIONQAO-WOVHNISZSA-N 496.652 4.224 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3)cc1 95878338 QWGSWNIXPCAJOK-CLLDFNAGSA-N 458.514 4.081 0 1 JIAF Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(C(=O)N4CC[C@@H](O)C4)c[nH]3)c2)c1 116238010 IBHVLWYGIJLFTH-LJQANCHMSA-N 472.501 4.230 0 1 JIAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168304301 PZDOPICIJZLKMN-CIAFKFPVSA-N 488.470 4.432 0 1 JIAF CCN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)c(C)c1 169711426 CCCNCBWICZDWSG-UHFFFAOYSA-N 484.394 4.228 0 1 JIAF Cc1nc(-c2ccccc2F)c2c(N3CCc4nc(C5CC5)nc(OC(F)F)c4C3)ncnn12 169711771 PATIWVULDURMMG-UHFFFAOYSA-N 467.455 4.070 0 1 JIAF COc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(=O)O)nc3)cc2)cc1 204939997 JDZJFRJTGPBBDI-QFIPXVFZSA-N 460.490 4.090 0 1 JIAF CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CCC(=O)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O 299822259 NQDRVWQAEFRUEQ-LQBYNLKKSA-N 488.621 4.188 0 1 JIAF O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCCNc1c2c(nc3ccccc13)CCCC2 299830545 NZAHEPIMJGOXMA-UHFFFAOYSA-N 471.557 4.477 0 1 JIAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4c(F)cccc43)ccc2=O)c1 299859901 IMNXMNLYYRDQKP-UHFFFAOYSA-N 477.540 4.265 0 1 JIAF Fc1ccc(Oc2ccc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)cn2)c(Br)c1 587160782 DEZJKKWYVQQOLY-UHFFFAOYSA-N 452.247 4.295 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1[C@@H](CC(C)=O)c1ccc(O)cc1)[C@@H](C2)C3=O 587453469 OUNZZMBYSURPTR-PEWLRQCJSA-N 484.504 4.342 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CC3(C[C@H]2[C@H]1C(=O)OC)OCC(C)(C)CO3 587481194 AOXPMCDVAUHUAC-LWINJUHTSA-N 458.551 4.037 0 1 JIAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587590772 DPQZXMANDYLHTC-XIPHRZPNSA-N 488.492 4.035 0 1 JIAF COc1cc(OC)c([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587591543 HCMWLKPAGLSUJJ-BVAGGSTKSA-N 480.469 4.140 0 1 JIAF O=C(c1ccc(CN2CCN3CCC[C@H]3C2)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660585 HMCPBVMZFPPVIW-DEOSSOPVSA-N 482.559 4.171 0 1 JIAF COC(=O)[C@@H]1C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc2O1 587678850 DIPHAIBJMUCDQE-FDEBGQKISA-N 499.174 4.453 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 587717901 XTEMNDAWZITNCS-XYZCENFISA-N 464.278 4.172 0 1 JIAF CN1CCN(c2ccc(-c3ccc4c(c3)CCO4)cc2NC(=O)c2cnc(O)cc2C(F)(F)F)CC1 653845415 UAMABNCJOIOIEH-UHFFFAOYSA-N 498.505 4.412 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c1)NCC2 962923162 MNIVXMRWZUZGRR-HSZRJFAPSA-N 456.373 4.140 0 1 JIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2ccc(OC)cc2)(c2c[nH]c(C(=O)NCCOC)c2)N1 962954792 XLCRCNIFJIBOCU-MMTVBGGISA-N 472.589 4.097 0 1 JIAF Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 963553116 RLUDIPAPCFJWJJ-UQBPGWFLSA-N 483.351 4.397 0 1 JIAF COc1cccc(Br)c1C(=O)N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1 1772617677 GDIQXTJBBPARNE-RYUDHWBXSA-N 459.266 4.030 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@@H](O)C2)cc1 1772623454 YZMZVWNQHSBDHP-GRWTVWFQSA-N 459.537 4.102 0 1 JIAF CCn1c(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(C)(C)C)on3)C2=O)nc2ccccc21 1772638767 CLWJXWURCAFQRO-GDNBJRDFSA-N 453.524 4.017 0 1 JIAF Cc1cc(-c2cnn3c(NCC4CC4)cc(N[C@@H]4CCCC[C@H]4O)nc23)ccc1C(=O)NC1CC1 1857546313 RYDMSGFOGPYVNV-DHIUTWEWSA-N 474.609 4.134 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C[C@H]2C(=O)OC[C@H]12)OCO3 2356550620 IIEOCQLKEFBZIS-IEGUWTFLSA-N 496.512 4.004 0 1 JIAF CC1CCN(c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4cccc(F)c4)c2C3=O)CC1 36389427 GITXXSXYDYYGAU-UHFFFAOYSA-N 492.572 4.369 0 3 JIAF COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)cc1OC 763309 COAWCONXGGYKDZ-QFIPXVFZSA-N 466.578 4.420 0 1 JIAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cl)cc4Cl)CC3)c2cc1OC 13474793 PEEYCZZGRFMAMQ-UHFFFAOYSA-N 462.337 4.308 0 1 JIAF CCCCCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C 13798134 UAZXLBLYVQQMNY-TWVZQSRDSA-N 483.738 4.176 0 1 JIAF NC(=O)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 14959672 DNLIPQVJNZNUCJ-UHFFFAOYSA-N 483.981 4.332 0 1 JIAF N=C(N)c1ccc(C(=O)NC[C@@H]2CCCN(C(=O)NCCC(c3ccccc3)c3ccccc3)C2)cc1 26402316 MTBAFEYFAMWIEP-QFIPXVFZSA-N 497.643 4.344 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N(C(=O)CN1CCCCC1)CC2 35033993 ZAKWDFLHDNUFNJ-XMMPIXPASA-N 473.411 4.426 0 1 JIAF O=C(C[C@@H]1CCNC[C@H]1Cc1cc(-c2ccccc2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 50567208 HLOKIEHXZOVXFR-FCHUYYIVSA-N 499.615 4.007 0 1 JIAF biogenic Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@@H]3c2ccc(C)o2)c1 72120152 PYNNDNNVLFJCKY-RUZDIDTESA-N 453.498 4.387 0 1 JIAF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)OCc1ccccc1 82088071 LPGVXBOWXBISHZ-LJQANCHMSA-N 467.547 4.090 0 1 JIAF O=C(O)Cn1c2c(c3cc(I)ccc31)CCN(Cc1ccccc1)C2=S 82156808 BQFUDTDZMLXFSE-UHFFFAOYSA-N 476.339 4.064 0 1 JIAF CCC(CC)Nc1cc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(C)=O)cn2)c(C)cc1C(N)=O 103027756 ICWIHFMEULLYAE-FGZHOGPDSA-N 491.636 4.222 0 1 JIAF CN1CCC(c2ccc(Nc3nc4c(NCc5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1 142969606 NRMBCYARFYTQTI-UHFFFAOYSA-N 490.633 4.298 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 169295393 QLBBWWUOSBXYAX-CJSXUKLZSA-N 495.667 4.227 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)[C@@H](C)N2CCSCC2)[C@@H]1c1ccccc1 169332021 LIIJRQRLWNVHMV-PCYJJEIWSA-N 482.646 4.306 0 1 JIAF O=C1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 169345888 AHHJEWZLXMNTAE-BAJYJESISA-N 460.618 4.262 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3cccnc3C(N)=O)cc2)s1 169696679 RJDBRBVWSBBYEE-GMAHTHKFSA-N 475.570 4.106 0 1 JIAF O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697233 SGABQHZVZUGQTC-UHGJSFDGSA-N 456.627 4.477 0 1 JIAF Cn1ccc(NS(=O)(=O)c2ccc3c(c2)OCCN3c2ccc(C(F)(F)F)cc2Cl)n1 205720832 LPKQBMDZULLYLI-UHFFFAOYSA-N 472.876 4.424 0 1 JIAF CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cn[nH]c4C)cc2)CC3)n1 224951672 CJLMCBMDZOAJLV-UHFFFAOYSA-N 451.538 4.301 0 1 JIAF CCCCCC(=O)N1C[C@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@H]1c1ccccc1 254102376 NPAFYIBJLDOSDY-GVAUOCQISA-N 476.577 4.091 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)c1cn(CCO)c2ccc(C(=O)Nc3ccccc3)cc12 299857334 NCWONHRTAACBPJ-UHFFFAOYSA-N 484.961 4.381 0 1 JIAF C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299879683 LBTFALKGGTWMOY-GKBBYZSKSA-N 464.606 4.031 0 1 JIAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 299882509 PWGWENSINLYWEH-UIFDUCBYSA-N 494.632 4.040 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)CC1 586952813 OCTSRXRJSLFEMY-UHFFFAOYSA-N 481.578 4.208 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1OC 586976540 VUGQJLYGXVNSQK-AWEZNQCLSA-N 477.103 4.431 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(OC)c(C(=O)OC)cc3[nH]2)c1 587050651 ZGONMZQOUSFFNP-UHFFFAOYSA-N 472.929 4.321 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1 587130862 YPLZQTGOLODUBN-UHFFFAOYSA-N 460.462 4.078 0 1 JIAF CC(C)COc1cc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2cc1Br 587169683 HORXLZRXOBXIKJ-UHFFFAOYSA-N 470.364 4.320 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CN1C(=O)CCC1=O)c1ccccc1Cl 587542343 IQTZVRUVMPVUIY-WIOPSUGQSA-N 463.873 4.052 0 1 JIAF Nc1ccc2c(c1)C(=O)c1ccc(N)cc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576190 GBLZKQXFWDWMLP-WNCULLNHSA-N 450.450 4.006 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587585988 AKNWKTUGGDTKIO-GJZUVCINSA-N 477.561 4.112 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)Oc3cc(Br)ccc32)N1 587683478 NKNAZLYXOIIDSI-ZRNGKTOUSA-N 483.131 4.489 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587743750 PNZWOGPKMADNFC-ZLOXQWCVSA-N 490.373 4.284 0 1 JIAF COc1cc(CC(=O)O)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807852 OCBBRWOCJJTWBM-FIKIJFGZSA-N 452.320 4.030 0 1 JIAF Cc1cc(O)c2c(c1)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1cc(O)cc(O)c1C2=O 587832663 KPVNWJWPNHVESJ-BUBHHJDNSA-N 484.321 4.384 0 1 JIAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587845512 BDVSYBGMMMSGLU-ASSNKEHSSA-N 468.388 4.139 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1c(NCc3ccccc3)nc3ccccn3c1=O)N(C)[C@@H](C)C2 962623322 KFRGRZQUQLUJHV-QYBDOPJKSA-N 470.573 4.290 0 1 JIAF COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc(Br)c1OC 962637361 RPWSOTSDKBIKGG-ZBFHGGJFSA-N 476.245 4.053 0 1 JIAF CCOc1ccc2nc(NC(=O)C[C@@]3(C)N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)sc2c1 962971925 SXRACSBRYSPKBC-OYHNWAKOSA-N 495.935 4.470 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@](C(=O)O)(c2ccc(O)cc2)N1C(=O)c1ccc(Cl)cc1 963007776 JXABMQHKEFIKNG-LVXARBLLSA-N 490.899 4.007 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl 1857616268 MSTKHNHJVJYJPY-UHFFFAOYSA-N 480.889 4.195 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NC[C@@H]1CCOC1)C3 1857628261 NBRABEWKDNLMIW-HKUYNNGSSA-N 475.614 4.152 0 1 JIAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccccc4)c3=O)cc2)ccn1 1857639435 RHJNVFIPNGUCGL-UHFFFAOYSA-N 491.507 4.185 0 1 JIAF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)C=CSC)[C@H](C)[C@@]21C 2356617888 WAJCGTCCWFRXDF-RXPJQLKZSA-N 478.607 4.325 0 1 JIAF CNCO[C@H]1Cc2c(cc(OC)c3c2CCc2cc(O)ccc2-3)O[C@H]1c1ccc(O)c(OC)c1 2356769252 ZMHHASXEWJGGPE-BDYUSTAISA-N 463.530 4.119 0 1 JIAF CC[C@H](C)CCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCCNC 2356785720 ARNHYCPCRMNCRD-PMACEKPBSA-N 453.557 4.191 0 1 JIAF C[C@]12CCC[C@@H](C(=O)OCO)[C@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]1CC(=O)[C@]3(C)CC[C@@]12C3 2356788233 WSLHFAUPSLDMLT-JPAVHDMUSA-N 454.563 4.297 0 1 JIAF CCCCNC(=O)[C@@H](C(C)=O)N(Cc1ccccc1Cl)C(=O)Cc1cc(F)cc(F)c1 205862775 LMILZOUUBMOZLS-JOCHJYFZSA-N 450.913 4.063 0 3 JIAF O=C(Nc1ccc(Oc2cc[n+]([O-])c(C(=O)NCO)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 3817153 NRLACVMAPMZTFC-UHFFFAOYSA-N 496.829 4.108 0 1 JIAF in-man O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296601 MFQUFIGMFLAIQT-IRLDBZIGSA-N 478.351 4.353 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(C[C@H](O)CN4CCCC4)c4ccccc34)CC2)cc1 9612151 BJKZAMXVMIWEIN-XMMPIXPASA-N 493.673 4.193 0 1 JIAF CC(=O)S[C@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 27306605 YBHQSLRGUGJBNN-VQTJNVASSA-N 475.950 4.429 0 1 JIAF CC[C@@](C)(C(N)=O)c1csc(/C=C/c2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)n1 27416516 TZBSPKJHBWFPNA-ZEWVGQQJSA-N 463.559 4.346 0 1 JIAF OCCOCn1cnc2c(O)n3c(C(c4ccccc4)(c4ccccc4)c4ccccc4)cnc3nc21 27424760 CQTXENZXGBEPNC-UHFFFAOYSA-N 491.551 4.134 0 1 JIAF COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)CC(F)(F)F)CC2)c(F)c1 36161675 DJQUIJAELZJTLQ-GFCCVEGCSA-N 484.421 4.197 0 1 JIAF C=CCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N[C@H](C)c1ccccc1 43553679 SYYCNHPFIGQBKO-RCADXAHLSA-N 483.678 4.424 0 1 JIAF biogenic COc1cc2nc(N3CCC(N(C)CCCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC 45498462 COCWQKFCDRXFCL-UHFFFAOYSA-N 486.016 4.327 0 1 JIAF CN(C)CC(=O)N[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66099528 DBVXEUIEUFBSEZ-FQEVSTJZSA-N 475.589 4.493 0 1 JIAF C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@@]21C 86010702 WAJCGTCCWFRXDF-IHJFHCGDSA-N 478.607 4.325 0 1 JIAF in-man CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95678725 RFSXMDVZFWHRJB-HQKZVIGLSA-N 495.664 4.397 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95873434 WHMKUWVXPXONRZ-PKTNWEFCSA-N 476.642 4.108 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@@H]2[C@@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 140826571 IJZZBUGQGOAEAR-LUGHBPAASA-N 484.572 4.465 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1[C@]21N=C(N)N2CCON=C21 198785186 BAEJTNUKAFJBAL-LRARRHDQSA-N 468.960 4.447 0 1 JIAF Cn1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c2ccccc2Cl)n1 222596118 PMAILBLZPCFEEJ-UHFFFAOYSA-N 484.828 4.488 0 1 JIAF O=S(=O)(Nc1ccncn1)c1ccc2c(OCc3ncoc3-c3ccccc3)nccc2c1 225037981 HITABWMZHYEXBU-UHFFFAOYSA-N 459.487 4.060 0 1 JIAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccc(C(F)(F)F)cn1 261147818 OGMZPHNCVWZYQV-GOSISDBHSA-N 471.443 4.251 0 1 JIAF COc1cccc(-c2ncccn2)c1C(=O)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261189659 YREUWZWUXFUQNJ-BJZITVGISA-N 470.451 4.248 0 1 JIAF CCOC(=O)c1cc2cc(N3CCN(C(=O)Cc4ccc(Br)cc4)CC3)ccc2o1 299824669 BJXNDGCZAWVUKE-UHFFFAOYSA-N 471.351 4.263 0 1 JIAF COC(=O)[C@]1(Cc2ccccc2)COc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21 299841101 XXJNXRSUAZZNCF-HSZRJFAPSA-N 453.420 4.461 0 1 JIAF O=S(=O)(NCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)c1ccc(Br)s1 586943301 ZQYXRFNUHMPTBI-UHFFFAOYSA-N 458.256 4.023 0 1 JIAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 586953293 LESOLGRUOPFCME-UHFFFAOYSA-N 459.391 4.164 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(F)cnc(Cl)c2[nH]1 586956353 HOTXNWNVNODNPL-UHFFFAOYSA-N 458.902 4.177 0 1 JIAF FC(F)(F)c1nn(CCc2nc3cccc(I)c3[nH]2)cc1Br 587118942 SCKGWDYABCZTSN-UHFFFAOYSA-N 485.045 4.388 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C/C(=O)Nc4ccc(F)cc4)[nH]c3c2)cc1 587166956 KZZODFMNGYEEKB-OUKQBFOZSA-N 466.494 4.163 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2OC(=O)[C@@H]1CN1C(=O)c2ccccc2C1=O 587474036 CGJKLYCWGGTJJX-LGGPFLRQSA-N 497.503 4.037 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)[C@@H](CC)[C@@H]1C(=O)OC)CC2=O 587479509 UEKCJKDADDNUPD-WVFSIPRWSA-N 461.555 4.257 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589715 QGHLZSRHXLWKHT-GJZUVCINSA-N 459.454 4.302 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)Oc3cc(Br)ccc32)N1 587678752 CXYSVBRYAAHAPJ-DYBLOJMWSA-N 455.121 4.438 0 1 JIAF CCn1cc(I)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587730125 FNEQHENJVYEAOK-XXFAHNHDSA-N 478.147 4.207 0 1 JIAF CCc1cc2c(cc1O)OC(N)=C(c1ncc(C)[nH]1)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587794229 UHKOARCBNZHBLU-JNDILOIQSA-N 499.384 4.385 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(C(F)(F)F)cc3)C2)n1C 653728006 GOLAHDQVVNCLCU-VQIMIIECSA-N 492.571 4.490 0 1 JIAF Cn1c(SCCCN2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccncc1 653795832 QSGQMVZHKGEIIG-IBGZPJMESA-N 463.529 4.452 0 1 JIAF CCOC(=O)C[C@@]1(C2CCC2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962619010 GSYYQNFBXXJQNN-NBGIEHNGSA-N 459.539 4.084 0 1 JIAF CC(=O)CC[C@]1(c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962722103 YJRCGCJJFJTXKC-DVECYGJZSA-N 461.624 4.206 0 1 JIAF Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2C[C@@H]3CC[C@H](C2)N3)c1O 1772584045 FLPRVHAJERWVDF-WDNDVIMCSA-N 467.950 4.194 0 1 JIAF O=C(NCCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772615159 SEIXNJIIMGBISE-UHFFFAOYSA-N 493.926 4.091 0 1 JIAF Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ccc(C(F)(F)F)cc32)cc1 1857550764 FMIAQJHYYPRCCL-NHDPSOOVSA-N 498.436 4.080 0 1 JIAF CCC(CC)Oc1cccc(CN[C@H]2CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)c1 1857653867 OGLMIKISJYGWTJ-ISJGIBHGSA-N 460.615 4.205 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@H](C)C=CC(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 2356791885 JCBGIBBZIPVYQF-SCKWTVGKSA-N 462.671 4.482 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](C2=CN[C](N)C=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356824341 NXKGJIMLMTUZTG-LNYUQPRGSA-N 461.538 4.026 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045224 NDUDHXQLPUGUPF-RJWMVNQGSA-N 495.982 4.357 0 1 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4049416 KMYWJSDJONFZSN-IRLDBZIGSA-N 474.399 4.008 0 1 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080761 XFWASMIDWVAAAW-AMPPILSTSA-N 461.965 4.160 0 1 JIAF O=C(c1nc2ncccn2n1)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12024167 KUBNLIKDKLKHPE-SANMLTNESA-N 491.551 4.025 0 1 JIAF CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2C(C)(C)O)c1 13443653 AXUHRCROLFVLAP-RCZVLFRGSA-N 451.611 4.495 0 1 JIAF O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ncccn3)c1)C1CC1)CCCCCC2 13761682 RQKCSFUJQXUJFJ-OAQYLSRUSA-N 481.574 4.137 0 1 JIAF COC(=O)C[C@]1(C(=O)Nc2ccc(-c3cccc(C)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1 13799258 ZQXFXKCGLPBESS-MHZLTWQESA-N 470.529 4.011 0 1 JIAF O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1 16052355 PMRPPULYFDNTHJ-XZOQPEGZSA-N 488.975 4.443 0 1 JIAF in-vitro Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C)CC2)c([C@@H](N)C(C)C)c1 29041028 HHPJEZNLVZUECA-ZSQFBXSQSA-N 469.073 4.441 0 1 JIAF C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(CC(=O)O)cs1)C(=O)O 29306830 USRVCHASWVOZKU-BEFAXECRSA-N 452.532 4.345 0 1 JIAF Cc1noc(C)c1CN1[C@@](C)(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O 35922141 DQZCAYNERUBNFX-RUZDIDTESA-N 479.558 4.107 0 1 JIAF Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1 40424920 WQRVLZPCOXHNAI-UHFFFAOYSA-N 479.646 4.417 0 1 JIAF COc1cc2nc(N3CCC(N4CCC[C@@H](O)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC 40954367 AUZUCMHFUOGOFB-HXUWFJFHSA-N 498.027 4.470 0 1 JIAF CN(C)CCCOc1ccc(CCNC(=O)c2ccc(Br)o2)cc1Br 42963716 DLTUZZBCTUXBNM-UHFFFAOYSA-N 474.193 4.108 0 1 JIAF O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(c2c[nH]c3cnccc23)CC1 45194284 OFAODJWRBLZBRS-OAQYLSRUSA-N 477.634 4.467 0 1 JIAF CC(C)CNC(=O)c1cnc(NCCCN2CCCC[C@H]2C)nc1NCCc1ccccc1 45301858 ZKWOBNVANVQLGV-OAQYLSRUSA-N 452.647 4.193 0 1 JIAF COc1ccc([C@H]2C(c3ccccc3)=NN(c3ccccc3)C23C(=O)OC(C)(C)OC3=O)cc1 64510572 ITTKHTDNCYKCIQ-QFIPXVFZSA-N 456.498 4.278 0 1 JIAF CCNc1nc(NCC(C)(C)CNC(=O)c2cc(F)ccc2C)nc2cc(OC)c(OC)cc12 82119440 BXBXQULTTRDNRG-UHFFFAOYSA-N 469.561 4.394 0 1 JIAF COc1cc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2C[C@H]2CCCO2)ccc1O 82179458 PIKHMKYURIPOCC-LJQANCHMSA-N 463.513 4.180 0 1 JIAF Cc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OS(=O)(=O)O)c2)cc1 95594516 ZTSXRMYCRNAHEJ-JOCHJYFZSA-N 477.494 4.028 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95875047 DURNFEIZIYTKLU-NSVAZKTRSA-N 494.632 4.415 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@@H]21 95888030 DUCVRELIWTZJHA-RSEQLOHWSA-N 497.636 4.035 0 1 JIAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1 113881590 AGRQHAQMUFKJFC-HXUWFJFHSA-N 477.895 4.412 0 1 JIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)O[C@](C)(Cc1ccccc1)C(=O)N2c1cccc(Cl)c1 143653027 CNEXWMLEGPLCRR-IVCQMTBJSA-N 464.953 4.340 0 1 JIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1OC(=O)/C=C/c1ccc(Br)cc1 169350265 NEYZCUOTUXHMPM-YAAVIUAOSA-N 475.379 4.433 0 1 JIAF C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709838 IZJWXETYIPAKEI-HTAPYJJXSA-N 464.591 4.476 0 1 JIAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3Cc3c(O)n(CCn4cccc4)c(=O)n32)cc1 169728884 LECVNOJOMIRXNG-VWLOTQADSA-N 454.530 4.279 0 1 JIAF CCc1oc(=O)c(Cc2c(O)c(C(=O)[C@@H](C)CC)c3c(c2O)[C@@H]2O[C@H]2C(C)(C)O3)c(O)c1C 299822893 PRKXFLUVNNMIPA-WFOFXVHASA-N 458.507 4.058 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 299878057 IGWNOBKFHKVVRU-GKBBYZSKSA-N 490.575 4.441 0 1 JIAF C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299879684 LBTFALKGGTWMOY-LZYPDUGYSA-N 464.606 4.031 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc4c(cc3[nH]1)NC(=O)CC4)C(=O)OC2 586915903 SIAFVYKNXVKBAI-PQMHYQBVSA-N 461.518 4.262 0 1 JIAF COc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1C 586950556 YWNRMRIZMRQAAG-UHFFFAOYSA-N 451.504 4.119 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Br)c(F)c4[nH]3)CC2)cc1 586954737 IEVJVTOYXYNUAI-UHFFFAOYSA-N 452.349 4.341 0 1 JIAF COC(=O)c1cccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c12 586968153 KRWLKOWTNYWRDC-GJZGRUSLSA-N 463.563 4.199 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)[C@H]1c1ccccc1Cl 587062698 JBDIELYBGIBCAQ-OYHNWAKOSA-N 471.941 4.105 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4c(C)ccc5c4c(c3C[C@H]2CN1C(=O)OC)-c1ccccc1C5=O 587097767 QBNHDVYGMNSAIT-QQMNAOGKSA-N 484.552 4.489 0 1 JIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(-n5cnnn5)cc4[nH]3)nc2n1 587115495 XFKVRPWBFPKUIB-UHFFFAOYSA-N 459.461 4.004 0 1 JIAF Cc1c(Cl)ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 587136958 MGRAEFORRHHCLY-UHFFFAOYSA-N 488.766 4.114 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](NC(=O)C(F)(F)F)c3ccccc32)N1 587711686 XXLFQNHHEWNUPE-RSXSOOJNSA-N 457.265 4.489 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587741426 HBPAWJSBCKLIGY-SLIIYKDFSA-N 450.308 4.120 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)NCc3ccco3)cc2)N1 587842375 UVTPQXQMHXHBFK-FPTDNZKUSA-N 493.398 4.457 0 1 JIAF COc1cccc([C@@]2(c3cc(F)c(F)c(F)c3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)n1 962647007 UAZQJBBGKHMXBN-RRPNLBNLSA-N 493.485 4.446 0 1 JIAF COc1ccc([C@@]2(c3cccc(N)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962708780 KURNMNLZZSAUSX-GMAHTHKFSA-N 460.427 4.326 0 1 JIAF CCOc1ccc(NCC[C@]2(c3ccc4c(c3)OCO4)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963472011 OMQULQSGMFCCDQ-RBISFHTESA-N 490.556 4.173 0 1 JIAF COc1cc(O)c(C(=O)C[C@@]2(c3ccccc3)N[C@H](C)Cc3c(OC)ccc(OC)c32)c(OC)c1 963638778 UXNSVUQSDJXRBE-UULLZXFKSA-N 477.557 4.477 0 1 JIAF C[C@]1(Nc2ncc(C(F)(F)F)cc2F)CCC[C@H]1NC(=O)c1ncccc1-c1ncccn1 1772613668 FYJXMSCDUCSBEE-IERDGZPVSA-N 460.435 4.245 0 1 JIAF CCN(CC)CCSCC(=O)O[C@@H]1C[C@H](C)[C@H](O)[C@H](C)[C@@]23CCC(=O)[C@H]2[C@@]1(C)[C@@H](C)CC3 2356488933 DSJJHTJTNMPLKF-VHDCPBDGSA-N 467.716 4.412 0 1 JIAF O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)c3c(c12)O[C@@H](CCO)CC3 2356696684 LKNISUUTDKROAW-GOSISDBHSA-N 460.482 4.244 0 1 JIAF c1ccc(OCc2cn([C@@H]3CO[C@H]4[C@H]3OC[C@H]4NCc3ccc(-c4ccccc4)cc3)nn2)cc1 2356848275 PDEZKRBVJDYLOX-HPQIJTKRSA-N 468.557 4.021 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]3O[C@@H]1[C@H](O)[C@@]23CO 38146188 LNFFTNDQZFXWHS-XLLUJSHOSA-N 488.709 4.072 0 3 JIAF COc1ccc(OCCN2CCC(C(=O)N[C@H](c3ccc(C)cc3)c3ccccn3)CC2)cc1 61928812 PRRDXFNPPPONKF-HHHXNRCGSA-N 459.590 4.395 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N(C)C 771673 QLXIMHYFFPPLLD-FPOVZHCZSA-N 477.355 4.045 0 1 JIAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cccs3)ccc(F)c12 3648943 KZTHILASVJORJE-UHFFFAOYSA-N 461.518 4.203 0 1 JIAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccccc3Cl)c21 4758999 KDAWBVYZJQRKOQ-UHFFFAOYSA-N 455.761 4.202 0 1 JIAF O=C1NCCN1CCCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26667163 VAEVQHTXJSLDAA-ISKFKSNPSA-N 456.993 4.089 0 1 JIAF COC(=O)c1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1 34470954 ZEJSYWOLUBDLES-IPQOISQHSA-N 489.912 4.002 0 1 JIAF COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(I)cc1O 64448823 JGGDOAXNRIRUTI-UHFFFAOYSA-N 453.320 4.162 0 1 JIAF Cc1c(F)cccc1Cc1c(C(=O)N2CCN[C@@H](C)C2)c2c[nH]c(=O)cc2n1C1CCCCC1 72182371 PIYSUEWVCUUFEM-KRWDZBQOSA-N 464.585 4.307 0 1 JIAF CS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)[C@@H](c4ccsc4)N4CCCC4)cc23)c1 72317677 JXDHXVLUKPWRCU-HSZRJFAPSA-N 480.615 4.471 0 1 JIAF COc1cc2nc(NCCc3ccc(O)cc3)nc(NCCc3ccc(O)cc3)c2cc1OC 82127974 IJAOQRMKVIGVQJ-UHFFFAOYSA-N 460.534 4.367 0 1 JIAF CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)o1)C(=O)O 84654496 XZNJGZRWBDUAHE-SFHVURJKSA-N 456.886 4.478 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95589886 LMTDVTKJWAKCOK-XUCWIKEFSA-N 453.623 4.024 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95715587 CDADHUOSEIVGOP-RLSLOFABSA-N 492.620 4.423 0 1 JIAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(OCC(=O)N4CCN(C)CC4)cc3)cc12 114710601 QKOVIXYDABTXNL-UHFFFAOYSA-N 495.649 4.317 0 1 JIAF O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@@H]1CC(CF)(CF)Oc2cc(Cl)ccc21 143686678 MOKXRODLHAXORI-GOSISDBHSA-N 480.899 4.003 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@](C)(O)c1ccccc1)CC2 144047772 QSZBJJGDEMNNIV-NDEPHWFRSA-N 477.532 4.311 0 1 JIAF Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n([C@H]3CCC(F)(F)C3)n2)cc1OCC1CC1 146508206 YYMPPNLAYCTNBR-IBGZPJMESA-N 473.568 4.255 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 169289836 URWDYRQKPWUVAP-TYICSIHLSA-N 489.656 4.117 0 1 JIAF Cc1ccc2c(c1)[C@]1(N[C@H](c3ccccc3)[C@H](c3ccccc3)[C@]13CN(C)CCC3=O)C(=O)N2 195410206 YNDWLHLTWMUTND-MFACLRLHSA-N 451.570 4.162 0 1 JIAF N#Cc1ccc(OC(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 205739555 AHHRSTHRXAQGHH-UHFFFAOYSA-N 482.465 4.245 0 1 JIAF Cc1cnccc1/C=C\c1cccc(OCCN2CCc3ccc(S(C)(=O)=O)cc3CC2)c1 206802494 IGGLENYAMRGZBO-SREVYHEPSA-N 462.615 4.444 0 1 JIAF CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2)S(=O)(=O)CC1CC1 473145748 ZJCVLYRNWRBTDY-IZLXSDGUSA-N 482.690 4.474 0 1 JIAF CSCC(C)(C)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586968801 JOENRLZEZKSEBW-UHFFFAOYSA-N 465.667 4.246 0 1 JIAF O=S(=O)(c1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1)N1CCOCC1 587047826 OJVNDKHGVLAWCA-KGLIPLIRSA-N 452.363 4.162 0 1 JIAF C[C@@H](c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1)n1cc(Cl)cn1 587082145 LSJUPSUBNSHREX-KRWDZBQOSA-N 478.000 4.022 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](c3ccc(F)cc3)N(C)C)[nH]c2c1 587164719 ZMKVEWMITHAOKK-JOCHJYFZSA-N 454.527 4.162 0 1 JIAF CCN(CC)CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587339394 QEDGUNNEVIYONF-LBNVMWSVSA-N 474.532 4.474 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](CSc2nc(O)cc(O)n2)(C2CC2)[C@H]1c1ccc(F)cc1 587370400 WDEPTUSXMSXKJP-REWPJTCUSA-N 454.479 4.033 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccccc21 587487807 OBOGUWRAWPASQP-MUUNZHRXSA-N 470.525 4.499 0 1 JIAF CN(C)S(=O)(=O)c1ccc2[nH]c(Cl)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1 587606896 JFBDFEDCBLUHEY-NZQKXSOJSA-N 498.944 4.480 0 1 JIAF C[C@H](Cn1cc(Br)cn1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657547 XJKZNCSNXZVSBU-CYBMUJFWSA-N 455.287 4.138 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)CC1 587764944 ASZQLPYFAODGND-JLCFBVMHSA-N 476.390 4.386 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cc3ccccc3o2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587832177 ZDZCQFFUMUMEFP-AMXDTQDGSA-N 460.299 4.244 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1 587869118 BXTUIVWMUAJLEC-UHFFFAOYSA-N 454.449 4.260 0 1 JIAF CCCS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 653796652 PFOJTWYKHXUHOF-LJQANCHMSA-N 492.605 4.245 0 1 JIAF Clc1ccc(CNc2ccnc(N3CCC4(CCN(C[C@@H]5CCCN5)C4)CC3)n2)c(Cl)c1 653842166 ZALVCIBELBSJOR-FQEVSTJZSA-N 475.468 4.440 0 1 JIAF CCc1noc(C)c1-c1[nH]c2ccccc2c1[C@]1(C(=O)N(C)C)c2ccsc2CCN1C(N)=O 962710436 LXRWKSMWMOCPJI-VWLOTQADSA-N 477.590 4.024 0 1 JIAF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1Cn1cc(Cl)cn1 962967563 BKCZPDJEEVGBAS-OXQOHEQNSA-N 468.287 4.213 0 1 JIAF CN1C(=O)C[C@H]2CN[C@](c3ccc(F)cc3)([C@H]3C[C@@H](NC(=O)OC(C)(C)C)C3)c3cccc1c32 963018738 DUWRVOAGBGTYAO-YIRANRBMSA-N 465.569 4.426 0 1 JIAF CCOC(=O)CCC[C@@]1(c2cccc(OC)c2)NCC2(CCOCC2)c2cc(OC)c(OC)cc21 963195855 WQTKMYLLVNOMMV-NDEPHWFRSA-N 483.605 4.341 0 1 JIAF O=S(=O)(c1ccc(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1)C(F)(F)F 1772626131 OMHJKXBPKCGKAY-HDJSIYSDSA-N 478.500 4.285 0 1 JIAF CC1=C[C@]23C(=O)[C@@H](C=C(CO)C[C@]2(O)[C@H]1OC(=O)C1(C)CCCCC1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 1772650607 XSYPVMLJRHZFFX-DTPHZIEISA-N 456.623 4.366 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 1857534476 FFGDTBMYCNEKMA-DPLHUUCSSA-N 454.463 4.034 0 1 JIAF C/C(=C\C[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2ccccc12)Cn1ccc(O)nc1=O 1857632254 DLZMHABVAPLITN-XQFIHZFDSA-N 499.504 4.250 0 1 JIAF COc1cc(/C=C/C(=O)O[C@H]2Cc3c(ccc4ccc(=O)oc34)OC2(C)C)cc(OC)c1OC 1857638378 FZQNWDUESJXFNX-ISPXXFMDSA-N 466.486 4.158 0 1 JIAF Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4c[nH]c(=N)nc4C)cc(Cl)cc32)cc(C)c1F 1857753776 VZTYVJMJFGDEBA-UHFFFAOYSA-N 492.002 4.082 0 1 JIAF COc1c(C)c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c2c(c1C(=O)O)[C@@H](O)OC2=O 2356325129 VXXREXCZEJDFCH-WIRXFVALSA-N 476.566 4.236 0 1 JIAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@@H](O)[C@H]2O)CC=C1C 2356517023 TYIXBSJXUFTELJ-HIHIWCARSA-N 474.638 4.431 0 1 JIAF CC(=O)OC[C@H](OC(C)=O)C(=CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@]12C)OC(C)=O 2356738989 QXZUUMOMZQFJPF-JVICHNFNSA-N 450.572 4.090 0 1 JIAF COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(c4ccccn4)CC3)[C@H]2c2ccc(F)cc2)cc1 4757212 UDHIIIBRTDAAHQ-RPLLCQBOSA-N 488.563 4.062 0 3 JIAF CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C)Cc1cccs1 61925910 NJHDXXJXCLSXJB-UHFFFAOYSA-N 464.591 4.412 0 3 JIAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 772790 XHBZMRPTYIDMJI-ODGPQVTHSA-N 450.922 4.290 0 1 JIAF C[C@@]12C(=O)N(c3ccccc3C(=O)NC3CCCCC3)C(=O)N1CCc1c2[nH]c2ccccc12 2111173 FRSOUTBBHHABJL-HHHXNRCGSA-N 456.546 4.471 0 1 JIAF biogenic Cc1nc2c(C(=O)NCc3cccnc3)cnn2c(C)c1Cc1cccc(Br)c1 9490661 INCPUYUVXUDFPB-UHFFFAOYSA-N 450.340 4.024 0 1 JIAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2ccc(C(=O)c3ccccc3)cc21 13737548 HEFLLZIDBMPCHI-NVQXNPDNSA-N 484.581 4.384 0 1 JIAF CCCCc1nn(C[C@@H](O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13896366 ALBYDBQPQVBCCO-RUZDIDTESA-N 495.587 4.016 0 1 JIAF COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 14951022 XIAQRAMGKZHVGC-UZKOGDIHSA-N 463.603 4.360 0 1 JIAF CC[C@@H]1CCCCN1C(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 20112832 MBWFAOBSQIKDLA-ZYKLXPEUSA-N 466.578 4.414 0 1 JIAF CCC1(CC)C(=O)N(C(=O)NCCCCOc2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 27211506 MTLCYACOLIDONK-QHCPKHFHSA-N 454.523 4.307 0 1 JIAF CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCC[C@H]4CC)c(=O)c3c2)cc1 34858040 FJZGBTSOCLORMX-GOSISDBHSA-N 497.617 4.157 0 1 JIAF O=P(O)(O)[C@H](CCCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)O 40402951 JBWQGUWJCLXCOF-INIZCTEOSA-N 454.359 4.212 0 1 JIAF COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c23)CN1Cc1cccc2ccccc12 55358766 VYKAOTBPRHCKFO-BWKNWUBXSA-N 455.558 4.484 0 1 JIAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccccc2)CC1 73162218 JRXHKXWCECMTLA-VWLOTQADSA-N 462.565 4.203 0 1 JIAF CN(CC(=O)OC[C@@H]1CCCN1C)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82074095 MHZSNBWZNVZWIJ-HNNXBMFYSA-N 493.404 4.089 0 1 JIAF COc1ccc(CCN(C)c2ncc(C(=O)NCC3CC3)c(-c3ccccc3F)n2)cc1OC 82151661 ZRBDCORVRNVYSE-UHFFFAOYSA-N 464.541 4.119 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2cccnc2SC)C1 82219129 RGGLZZPBWPPMSF-VLCRHTCISA-N 453.608 4.007 0 1 JIAF COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc4c5c(cccc5c3)C(=O)N4)cc2)cc1 84619619 PFQWPYLCGOVMPS-UHFFFAOYSA-N 473.510 4.467 0 1 JIAF CCN[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(F)c1 88260949 CPFHJGAGCFFDMZ-IZZNHLLZSA-N 458.643 4.338 0 1 JIAF Cc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 95555239 PXEANDIDCGSNMQ-SFHVURJKSA-N 463.481 4.354 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95687072 UTCLIJXWEXDFAS-OHUGHZGNSA-N 473.658 4.421 0 1 JIAF CCCS(=O)(=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 118744345 FQLPCRDJOWEULY-UHFFFAOYSA-N 460.559 4.139 0 1 JIAF O=S(=O)(N[C@@H]1[C@H]2CC[C@H]1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1 141213052 JLUUIRBCSWTDEQ-BURGUCAUSA-N 493.094 4.219 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)cc1Cl)[C@H](N)CC2 142596048 YSKWESXKUHQVCF-IFMALSPDSA-N 471.450 4.301 0 1 JIAF C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1=NCCO1 143065716 MWSSSMXMJMXNIJ-UHFFFAOYSA-N 486.301 4.207 0 1 JIAF O=C(O)[C@H]1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1 169195811 IJJJIHLGDRRLBO-HNNXBMFYSA-N 460.456 4.494 0 1 JIAF CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCc1nc2cc(C(=O)NCCOCCO)ccc2n1Cc1ccco1 169301402 RVNATIKDYXTBCT-WIOYSNFSSA-N 497.636 4.394 0 1 JIAF CCCCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1 202012108 RCCQIIWXJKIXKZ-UHFFFAOYSA-N 469.592 4.409 0 1 JIAF CNC(=O)/C=C\c1cc(NC(=O)Nc2ccnc3c(Br)cccc23)ccc1OC 206887033 QGLOMEDAKQFFDM-TWGQIWQCSA-N 455.312 4.409 0 1 JIAF N#C[C@@H]1CCCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1 225136706 RAKDVHGCCKGNID-KBPBESRZSA-N 490.614 4.205 0 1 JIAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@H]3[C@](O)(C(C)(C)O)C[C@@H](O)[C@]3(C)CC[C@]21C 255263954 RYBVPBNFSNLVFT-UUNSELIWSA-N 490.725 4.484 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 299887303 YPNKGQLCFGFSAZ-URCPHCOPSA-N 457.523 4.196 0 1 JIAF O=C(CCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587023785 IVAHIFJFOTUONW-UHFFFAOYSA-N 454.515 4.279 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(CCO)cc2[nH]1 587217824 DRFQFKLDJJVGMZ-FQEVSTJZSA-N 453.539 4.187 0 1 JIAF COc1cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)ccc1OCC(=O)NC(C)C 587222448 JUWIRXJJDCLUFP-UHFFFAOYSA-N 458.387 4.191 0 1 JIAF COC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cn1 587245057 MYNIELGKYPUVCT-UHFFFAOYSA-N 457.899 4.257 0 1 JIAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587345459 POJFIRIDKGUOKV-HEKZAOSPSA-N 485.508 4.059 0 1 JIAF CCOC(=O)C1CCN([C@@H](C)[C@]2(c3cccs3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587450778 KRGLTIQYPULJKN-OKDKDVNESA-N 455.576 4.063 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H](C(=O)OCC)CN(Cc2ccccc2)CC1(F)F 587465004 DWRWGCIMUYHJLU-CJFMBICVSA-N 473.516 4.379 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587727979 QIOXDLRRYMMOCD-GTJPDFRWSA-N 452.295 4.027 0 1 JIAF Cc1cc(C)cc(N2C=C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(C(=O)O)=N2)c1 587773595 ZSPPAKZYJZXGLM-RCDICMHDSA-N 458.331 4.409 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587840698 MPDYTQUDXSTITK-RBZFPXEDSA-N 455.393 4.074 0 1 JIAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 653799988 VSRUYNCFYHTJOM-KRWDZBQOSA-N 460.032 4.319 0 1 JIAF CCO[C@@H](C)n1nccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963062968 HSLSRGXBTPKDFC-HOOUFKQNSA-N 498.580 4.006 0 1 JIAF CN[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1 1772584950 INABTXFNRNUCJX-SFHVURJKSA-N 457.456 4.093 0 1 JIAF CCn1c(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)nnc1SCCN1CCOCC1 1857548901 TUZUAMCAQRYBPL-UHFFFAOYSA-N 492.601 4.075 0 1 JIAF O=C(O)CCc1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1 1857634312 WNWBUIDLFSJDFO-UHFFFAOYSA-N 468.550 4.446 0 1 JIAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1OC[C@@H]1CCNC1)n([C@@H](C)c1ccccn1)c(=O)n3C 1911579839 ROVNFEUEQBSLBO-PKOBYXMFSA-N 498.587 4.153 0 1 JIAF CO[C@@H]1O[C@](C)([C@@H]2CC(C)=C(C)C(=O)O2)[C@@H]2C[C@H](O)[C@@H]3[C@@H]4C[C@@H]5OC(=O)CC=CC5=C(C)[C@@H]4CC[C@@]132 2356411264 KGUBTBAVJZEEQQ-JLYWWANOSA-N 498.616 4.001 0 1 JIAF O=C(c1ncn(Cc2ccccc2)c1C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1 36388229 JNQVKDVCYKPPRN-UHFFFAOYSA-N 476.580 4.328 0 3 JIAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCOc1ccccc1 4045387 PKLIKGXLKSLTIS-AOYPEHQESA-N 459.546 4.048 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153964 TYXMSELDBLVYGO-OICBGKIFSA-N 471.557 4.067 0 1 JIAF CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOCC4CC4)c(F)cc3F)c2c1C(C)C 13645280 LWLPNORGRWZWTF-UHFFFAOYSA-N 473.480 4.123 0 1 JIAF CN(C)CC(C)(C)CNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964448 BJABRDLQNRAIQC-UHFFFAOYSA-N 459.612 4.064 0 1 JIAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1)c1cccs1 25199639 SEBVQSNKDRNBCT-XLIONFOSSA-N 465.962 4.424 0 1 JIAF biogenic CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCNCC1 34039044 CCIZGCFBHMZVTA-FQEVSTJZSA-N 473.461 4.372 0 1 JIAF Nc1nc(NCc2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2)nc2ccccc12 34801991 BQPOIGDBRGRIAO-UHFFFAOYSA-N 469.570 4.456 0 1 JIAF CC[C@H](NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccnc3cc(Cl)ccc23)n1)C(=O)O 40873874 SOWJLUNKDUXXQL-INIZCTEOSA-N 494.935 4.351 0 1 JIAF COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC 45484934 RDXCKOPSQQRRED-UHFFFAOYSA-N 470.516 4.179 0 1 JIAF Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c(C)c1C(=O)N1CCCC1 71280980 LFFUDDLTOGJAKI-HKWRFOASSA-N 455.002 4.360 0 1 JIAF CN(C)C[C@H](c1ccccc1)N(C)C(=O)N1Cc2c(n[nH]c2NC(=O)c2ccccc2)C1(C)C 84726012 MRJFTMYNZOOJMT-OAQYLSRUSA-N 460.582 4.067 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(-c3ccccc3F)cc2C1=O 95708853 RWSLHDGTQNPOLJ-UYXZNNOOSA-N 495.570 4.379 0 1 JIAF CCCN1CCC2(CC1)CN(Cc1ccc3c(c1)OCO3)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95796270 GANGKNOBYWVQPF-HSZRJFAPSA-N 477.605 4.198 0 1 JIAF COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95875604 UFGSLIIBFIKYGC-WEWMWRJBSA-N 463.622 4.239 0 1 JIAF CCNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1 96921642 NQIWTIFTPJZUBF-UHFFFAOYSA-N 487.963 4.154 0 1 JIAF COc1cc(F)c(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)c(F)c1 114349377 INKHBVVBLBXHBN-CYBMUJFWSA-N 477.471 4.441 0 1 JIAF Cc1cc(C)n(-c2cccc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)c2)n1 142580449 ZMEURHMQOAHTPT-MDWZMJQESA-N 458.543 4.369 0 1 JIAF CC(=O)N[C@H]1CCN(c2ccc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)cn2)C1 144182497 YDNIGECNGIEISM-SFHVURJKSA-N 456.472 4.324 0 1 JIAF O=C(Nc1nc2ccccc2n1CCc1ccccn1)c1ccc2cc3n(c2c1)CCCNC3=O 147824942 WBDIQEINIUGKRN-UHFFFAOYSA-N 464.529 4.015 0 1 JIAF CNC(=O)[C@H](CCCCCCNC(=O)c1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)on1)N=O 169724748 LZPYYMDMJZQOPI-SFHVURJKSA-N 487.557 4.250 0 1 JIAF O=c1n(Cc2cc3cc(Br)ccc3n2CCCCO)c2cnccc2n1C1CC1 200588300 NQKMOJOEYVFXFG-UHFFFAOYSA-N 455.356 4.071 0 1 JIAF O=S1(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ncc(Cl)cn1 206190941 KJIAPUZHLFRJGD-UHFFFAOYSA-N 469.872 4.399 0 1 JIAF CC(C)CN(Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)c1ccccc1 299806859 ZGEMMPSEWKJKSQ-CVIYXSBDSA-N 469.585 4.047 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@@H]2c2ccccc2Br)cc1 299865380 NPINLLGVZGUOIN-GCJKJVERSA-N 484.375 4.071 0 1 JIAF Nc1cc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cc1N 587011527 SHWAOXZFIKWDFW-ZIIBWEGUSA-N 490.989 4.357 0 1 JIAF CC1=C(c2ccc3nc(-c4csc(Nc5cccc6ncccc56)n4)[nH]c3c2)NNC(=O)C1 587016617 DCJJRXWRHFQBBZ-UHFFFAOYSA-N 453.531 4.734 0 1 JIAF COC(=O)N1C[C@@H]2CCc3nc4c(C)ccc5c4c(c3[C@@H]2C[C@H]1C(=O)O)-c1ccccc1C5=O 587096168 DYHMDUFZVKHNRJ-QMIHWGKISA-N 456.498 4.326 0 1 JIAF CCOC(=O)c1nocc1[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588285 SEBSXFKAGCGQMT-AJTFRIOCSA-N 487.464 4.471 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588454 KRFHMPMJAVRLTF-YIXXDRMTSA-N 471.465 4.253 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2ccccc2nc1N1CCOCC1 587594690 NPJBSUFQKBLVQQ-JYFHCDHNSA-N 454.482 4.480 0 1 JIAF CC1(C)C(=O)Nc2ccc([C@@]3(CCC(=O)O)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc21 587597430 UJSNXKQEHBLSIQ-WXVAWEFUSA-N 473.481 4.344 0 1 JIAF COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587770166 CPZYJHNJUWGSMA-CMJOXMDJSA-N 463.391 4.227 0 1 JIAF CCOC(=O)C1(C(=O)OCC)CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12 587798914 PQKNJNQKDFGVGS-CYBMUJFWSA-N 456.352 4.004 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587802370 LVFZBVHSNPIRQX-ZLOXQWCVSA-N 473.342 4.370 0 1 JIAF CN1C(=O)c2c(nn(Cc3ccc([C@@H]4CCCN4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 653707989 AADMNWCNQHDIIN-ZRBLBEILSA-N 481.604 4.282 0 1 JIAF Cc1ccc([C@]2(c3ccccc3CN3CCOCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)c1 962890062 BGDYYBCYTKHWHK-LMSSTIIKSA-N 474.576 4.166 0 1 JIAF COC(=O)CC[C@]1(c2ccc(Cl)cc2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963148357 PYVMHTIKTJQHHB-AOMKIAJQSA-N 480.970 4.240 0 1 JIAF CC(C)(C)OC(=O)N1CCC(CNC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)CC1 1772622859 CUDIXZDMIROSIC-UAPYVXQJSA-N 467.618 4.116 0 1 JIAF NCc1cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)nc(C(F)(F)F)c1 1857608995 RAVIQFQJZMTUBX-AWEZNQCLSA-N 462.299 4.478 0 1 JIAF O=C(NC1CC1)c1ccnc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 1857753728 JMXJEMQHNOBAJN-UHFFFAOYSA-N 452.530 4.293 0 1 JIAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356301100 VFAANDPJNGONEO-SDHSZQHLSA-N 452.643 4.052 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)C[C@@H]1O 2356681096 GNBMPZIHNQLSMD-BEDOTRQCSA-N 488.709 4.264 0 1 JIAF Cc1ccc(CN2CCC[C@]3(N[C@H](c4ccccc4)[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)C2=O)cc1 61921254 KFWDKJGJGQBYSN-ACXCVDCASA-N 493.607 4.002 0 3 JIAF COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCc2cc(OC)c(OC)cc2C1 61968955 YWJCQQAHHVKKAT-PGRDOPGGSA-N 498.526 4.324 0 3 JIAF CNC(=S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 771116 FULDFKUASFKLON-NZQKXSOJSA-N 499.652 4.386 0 1 JIAF Cc1cccc(NC(=S)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 2492078 VBCWCWLTVGKZJT-QFIPXVFZSA-N 494.661 4.408 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCOc1ccccc1 4045402 PKLIKGXLKSLTIS-AHWVRZQESA-N 459.546 4.048 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4050904 WQXNIOJRRVICOU-KWOQKUFVSA-N 497.364 4.400 0 1 JIAF CC(C)[C@@H]1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=S)N1CC[S@@](=O)c1ccccc1 5539114 AESMQOQXEXROQB-INZIPBBXSA-N 476.492 4.148 0 1 JIAF CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccccn3)cnn2-c2ccc(F)cc2)CC1 8597180 AFZNBCCPVZZTAV-UHFFFAOYSA-N 479.556 4.451 0 1 JIAF O=C(Nc1ccc(OCCN2CCOCC2)c2ccccc12)Nc1ccnn1-c1ccccc1 13538860 CCSCCHWFDTVWIO-UHFFFAOYSA-N 457.534 4.381 0 1 JIAF CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(CCCc1ccccc1)CCCc1ccccc1 13780051 TXVFAGMTJMJDMF-OYUWMTPXSA-N 464.606 4.033 0 1 JIAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)N(c4cccc(SC)c4)C(=O)[C@@H]3C2)c1 25180976 IYRYRUVNMCTFEH-BEFAXECRSA-N 456.593 4.252 0 1 JIAF biogenic CCO[P@](=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)N1CCN(CC)C(=O)C1=O 26280362 UUMPBELGUGCRSJ-SSEXGKCCSA-N 457.492 4.384 0 1 JIAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C3C=CC=C[C@@H]3N(C)C(=O)[C@@H]2C(=O)O)cc1 26575658 XZAPETFYSPSINT-XUZZJYLKSA-N 468.557 4.080 0 1 JIAF CCCN(CCN1CCN(C(=O)c2cc3ccccc3o2)CC1)[C@@H]1CCc2c(O)cccc2C1 43011936 BEZQDVRSAHYQKR-HSZRJFAPSA-N 461.606 4.166 0 1 JIAF C[C@@H]1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1 73161636 ITDCGUHNFYEGAU-ZDUSSCGKSA-N 471.579 4.154 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](CO)CCCCNC(=O)OCc2ccccc2)cs1 82072456 QXNKXQSIVDWOCB-HXUWFJFHSA-N 497.617 4.396 0 1 JIAF CN(C)CCCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084692 XLDCZBDAQQERGT-HXUWFJFHSA-N 487.647 4.320 0 1 JIAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181158 DLTWUGWEJWWSBU-UHFFFAOYSA-N 451.914 4.192 0 1 JIAF COc1cc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82187055 CHRQTVCZOWWQDD-OAQYLSRUSA-N 490.583 4.486 0 1 JIAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1c(-c2ccccc2)noc1C 82198811 QVJYVJFEYZZGKD-XZOQPEGZSA-N 485.625 4.373 0 1 JIAF Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc12 84635655 QLQCFHCKXODTFI-UHFFFAOYSA-N 454.958 4.349 0 1 JIAF COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2cccc(Cl)c2)c1=O 95578049 VXQLWZYFOZUKMA-UHFFFAOYSA-N 462.872 4.072 0 1 JIAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO 95676858 HUTGYGSTODGUGG-DNVJHFABSA-N 478.549 4.017 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H]1C 95687163 AQOBRPZTVRCQJR-OSWQYVSFSA-N 485.600 4.294 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)Nc2ccc(F)cc2F)C1 95796457 ANGGGRIYABJACC-QHCPKHFHSA-N 496.558 4.010 0 1 JIAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 95901861 GAKFIKLLFOVZGV-IHJBEOSKSA-N 497.567 4.303 0 1 JIAF CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2)nc1N1CCOCC1 118177655 QWHKVTKPAWNDML-UHFFFAOYSA-N 498.996 4.098 0 1 JIAF CCCOc1nc(Cl)nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 147482683 IEIRZSBAYODXCR-GDBMZVCRSA-N 482.976 4.097 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4C[C@H](C)O[C@@H](C)C4)cc3)oc2c1 168519736 KBXGTSSSPDIPDN-GBESFXJTSA-N 476.577 4.233 0 1 JIAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)[C@@H]2C2CCCCC2)cc1 169694858 MTFCHTQRYHVELT-DHIUTWEWSA-N 473.529 4.417 0 1 JIAF CN(C)CCCN1CCC(NC(=O)c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1 206087337 PDGXFDNTQWGRNH-UHFFFAOYSA-N 463.544 4.430 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586935765 GIUIVEASDZWIPL-INIZCTEOSA-N 495.932 4.185 0 1 JIAF CC1CCC(NS(=O)(=O)Cc2nc3cc(Br)c(Br)cc3[nH]2)CC1 586952020 AONKGQAXQPFSCD-UHFFFAOYSA-N 465.211 4.086 0 1 JIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(Br)c(F)c(F)c4[nH]3)cc12 587037813 NIVCKDFQXCNZHR-ZETCQYMHSA-N 454.300 4.351 0 1 JIAF CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1Cl 587065558 UIKCRIBBUMERJV-UHFFFAOYSA-N 452.323 4.459 0 1 JIAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587085681 ATPCWEFVDIVQNW-UHFFFAOYSA-N 453.833 4.493 0 1 JIAF CCN(CC)C(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587334347 DUOBVRMGVZYLNW-LSYYVWMOSA-N 488.515 4.001 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348437 WTIQQZVCEXPWKK-UTAZYMRLSA-N 485.508 4.059 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587447546 BTBAUELWVAQZJA-BWKNWUBXSA-N 465.527 4.167 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cc(O)ccc4OC(=O)[C@H]1[C@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587453032 NCJIDHPFHYMTIR-FVXDNXDMSA-N 484.504 4.342 0 1 JIAF CCCc1c(O)ccc2c1OC1(CCN(S(=O)(=O)c3ccc(Br)cc3)CC1)CC2=O 587490251 WQWLSDBKTKCDMX-UHFFFAOYSA-N 494.407 4.296 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ncc(I)s1 587570206 NKGLBRHENSUHHJ-CJNGLKHVSA-N 451.241 4.156 0 1 JIAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587575214 DPHXZJUKOBRVDH-ZEQKJWHPSA-N 499.475 4.459 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@H]2Oc4ccccc4C(=O)[C@@H]2C(=O)c2ccco2)OCO3)n1 587586890 LLHNPKLKRCTDLC-RCZVLFRGSA-N 474.425 4.094 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587771696 WRWBFPADOSGMFB-YIEPVFBUSA-N 472.402 4.424 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587839256 GFLJHUMAJMZRJA-QKKBWIMNSA-N 469.420 4.416 0 1 JIAF CN1C(=O)C[C@H]2CN[C@@](c3ccncc3)(c3ccccc3NC(=O)C(C)(C)C)c3cccc1c32 963022979 HZNLCSYKHJZNGB-JMQGSBJISA-N 454.574 4.411 0 1 JIAF COc1ccccc1CN[C@@H]1CCc2c(sc3ncn(Cc4ccccc4OC)c(=O)c23)C1 1772587994 INKOOXRAOQQBBM-LJQANCHMSA-N 461.587 4.171 0 1 JIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)NCC(F)F)cc3)C2)c1F 1772653751 UXJHVKZEXYYUMM-MAUKXSAKSA-N 450.505 4.185 0 1 JIAF COc1c(-c2cc(O)c3c(c2)C=CC(C)(C)O3)oc2c3c(cc(O)c2c1=O)OC(C)(C)[C@@H](O)C3 1857549322 LPUSUEVOHXLGEL-SFHVURJKSA-N 466.486 4.138 0 1 JIAF CO[C@@H]1C[C@H](O[C@@H]2CC[C@@]3(C)[C@H]4C[C@@H]5CO[C@@]6(C)O[C@@]7(CC[C@H]6[C@@H]57)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@H]1N 2356540421 WWFKELYBJISZRC-VNZPLMKASA-N 475.670 4.243 0 1 JIAF CCC[C@]1(C)C[C@@H]2OC(=O)C=C[C@H](C)C[C@@]3(O)O[C@@H](C[C@]3(C)O)[C@H](C)C=C(C)CC[C@@H]2O1 2356794709 IBRCZGAOFWCQNI-LREDAJGESA-N 450.616 4.433 0 1 JIAF CC(C)=CCCC(C)=CCC[C@@H](C)C=CC(=O)NCCC1=CN(CCCNC(=N)N)[CH]N1C 2356841614 STGAMADTNKEPHH-HSZRJFAPSA-N 457.687 4.239 0 1 JIAF CCCCN(CC)C(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 3630654 YQNJOTLLJGZWKK-DNQXCXABSA-N 454.567 4.272 0 1 JIAF O=C(O)c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 3790692 WBPHAIFIMCCUJM-JOCHJYFZSA-N 455.557 4.078 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4044714 VPMGWLSWWQBQID-BDYUSTAISA-N 473.573 4.438 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC 4153869 OXVYNJXSOILYPA-MADREEGWSA-N 462.949 4.493 0 1 JIAF C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F 13489413 DMOHNDKXEKUKGV-JTQLQIEISA-N 475.393 4.007 0 1 JIAF O=C(O)C[C@H](c1ccccc1)c1cc(I)c(O)c(I)c1 13529966 FJMKBOARJDOGRW-LLVKDONJSA-N 494.066 4.208 0 1 JIAF COc1cc(CNC(=S)NCCc2ccc(Cl)cc2)ccc1OCCNC(=O)OC(C)(C)C 13605017 OFLZCEMLXWIEMP-UHFFFAOYSA-N 494.057 4.459 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(O[C@@H](C(=O)O)c4ccccc4)cc3)cc2n(CCC)c1=O 13679002 ROEPPLWZZCOTGQ-HSZRJFAPSA-N 461.518 4.183 0 1 JIAF COc1ccc(CNCc2ccccc2)cc1-c1cccc(S(=O)(=O)NCCN2CCCC2)c1 45191957 WCNIKUAJYIDKNY-UHFFFAOYSA-N 479.646 4.026 0 1 JIAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NCCC(C)C)c3cc(OC)c(OC)cc3n2)C1 82130966 JOXJUCZIHAPZSE-SFHVURJKSA-N 457.619 4.190 0 1 JIAF CSCC[C@@H](Nc1nc(-c2ccc(Br)cc2)cs1)C(=O)NC[C@H]1CCCO1 82194515 DMQHIJGODDQVLK-HZPDHXFCSA-N 470.458 4.401 0 1 JIAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@@H](c1ccccc1)CN2 82224470 VPMNYCZRYFTJFB-LJQANCHMSA-N 457.361 4.202 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Cc4ccccn4)C[C@@H]23)cc1 95874451 RSGKDCFUGCWFFC-YCVJPRETSA-N 455.602 4.051 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3)cc1 95878524 HYFMLNOLYDBDMD-BYXVTNLJSA-N 473.548 4.184 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@H]3CCCc4cc(F)ccc43)C(F)(F)F)cc12 101392286 IFVFBECHNMWWHJ-FPTDNZKUSA-N 464.415 4.378 0 1 JIAF COC(=O)N1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C3C)[C@@H](O)[C@H]3[C@H]4CC=C4C[C@@H](O)CC[C@@]43C)[C@H](C)[C@@H]21 136679910 WPMPQHGQKMKABD-KIFCXFACSA-N 485.665 4.452 0 1 JIAF Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)cc5N)cc(C(F)(F)F)nc34)cn2)cn1 145580245 OVRFHYRQAKEOSD-UHFFFAOYSA-N 477.450 4.188 0 1 JIAF N#Cc1ccccc1N1CCN(C(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 167793532 AMNXKVFRDXZZGF-UHFFFAOYSA-N 451.530 4.068 0 1 JIAF C[C@H](CCC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 169621728 SDIPBUBOKSYEJS-RYBSBBSRSA-N 450.660 4.475 0 1 JIAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(C3CCC(F)(F)CC3)n2)CN1 169707137 XWUALQFYOHTXOZ-CYBMUJFWSA-N 472.414 4.274 0 1 JIAF NC1=N[C@](CF)(c2cc(NC(=S)c3ccc(Cl)cn3)ccc2F)C[C@@H](C(F)(F)F)O1 223549948 BRPDMTKDYSZVAZ-WMLDXEAASA-N 464.847 4.492 0 1 JIAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 299886635 XMRVCYMXMKJWTP-XMVJUMSVSA-N 468.642 4.084 0 1 JIAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3[C@@H](O)[C@@]21C 504285185 ACXRFOZINXTJCC-SGQGVKEISA-N 478.555 4.112 0 1 JIAF biogenic CCOC(=O)c1cc(Br)c2[nH]c(C[C@](O)(c3nc(C)cs3)C(F)(F)F)nc2c1 587092798 ARZHIIGKMZRYNA-INIZCTEOSA-N 478.290 4.260 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@@H](NC(C)=O)c4ccc(C)cc4)[nH]c3c2)cc1 587216338 AAKXPWXSNUKEEH-HSZRJFAPSA-N 478.574 4.101 0 1 JIAF O=C(CCn1nc(C(F)(F)F)cc1C1CC1)c1c(CO)oc2cc(Br)cnc12 587276348 MTNBEKLBMRTGRG-UHFFFAOYSA-N 458.234 4.448 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C2=C(Oc3cc(O)c(C)c(O)c31)[C@@H](O)Oc1ccccc12 587483171 DWRCNMPQKGETJU-WUFINQPMSA-N 488.492 4.440 0 1 JIAF CCOC(=O)/C=C1\SCC(=O)N1C[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587537290 CKXCINRIRDUGAU-CJIXEESDSA-N 477.582 4.406 0 1 JIAF COC(=O)[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541138 TXWNJFUOEUVSAT-AVRDEDQJSA-N 455.260 4.185 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCN(C(=O)OCc1ccccc1)C[C@H]2F 587569033 JTNWAAZHONOKFB-TVZXLZGTSA-N 463.461 4.473 0 1 JIAF COc1cc(I)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587569805 MCWDIMLXNVBJSI-FXAWDEMLSA-N 475.238 4.103 0 1 JIAF Cc1nc(O)c(I)cc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587740547 YGOUBXGSEPHDSA-RBHXEPJQSA-N 491.142 4.400 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587770250 RWHLIEXBUAGJRN-QKKBWIMNSA-N 476.390 4.386 0 1 JIAF CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cnc(Cc3ccc(F)cc3)nc2)c1OCC 587945985 QRCHPAXQFJVHAJ-UHFFFAOYSA-N 499.539 4.077 0 1 JIAF O=C(c1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12)N1CCN(C(=O)n2ccnc2)CC1 653802208 NOCVZKSCARKBJD-UHFFFAOYSA-N 467.451 4.272 0 1 JIAF COc1cc(OC)cc([C@]2(c3ccc(C)nc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962765891 OAUKUQUDDYNLIA-UPVQGACJSA-N 456.464 4.345 0 1 JIAF Cc1cccc2c1[C@](Cc1cnccn1)(C(F)(F)F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853372 HDNXLJCHGFVVLY-VGOFRKELSA-N 465.472 4.422 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cccc(F)c1S(C)(=O)=O 963855783 TXPATGLUHQGVOU-IIBYNOLFSA-N 477.554 4.264 0 1 JIAF CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5sc(O)nc5cc4OC)c23)C1 1772578687 FOQXJXHLTVGPMS-JTQLQIEISA-N 456.549 4.427 0 1 JIAF Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)c1C 1772596838 ORYKSMJPUQPUSH-UHFFFAOYSA-N 464.599 4.445 0 1 JIAF O=C(c1n[nH]c2c1CN(CC1CC1)CC2)N1CCC(c2cccc(F)c2C(F)(F)F)CC1 1772651723 KHMBUOYZJMXWCD-UHFFFAOYSA-N 450.480 4.356 0 1 JIAF Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)c(OCCO)c1 1857533958 HPXZGXLAQDZXFY-UHFFFAOYSA-N 453.498 4.409 0 1 JIAF Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCO)c3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1 1857772148 XGGMHAKFCUIDSF-RUZDIDTESA-N 496.571 4.335 0 1 JIAF C[C@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356838761 MCVJTZAENNGXTM-YLRVXQADSA-N 450.660 4.475 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@H]1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2356848488 PFIQZILIYIKTOR-AOMKIAJQSA-N 466.534 4.378 0 1 JIAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1OC 773359 BACDROHTUZTBLN-ZWKOTPCHSA-N 470.497 4.207 0 1 JIAF COc1ccc(CN2CC(=O)N3C[C@@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2130304 UUPHGWRYENLFCH-YUDQIZAISA-N 495.579 4.417 0 1 JIAF biogenic Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 9680221 VCPSEBRIVSUKIH-UHFFFAOYSA-N 453.564 4.187 0 1 JIAF COc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@H](c2ccccc2)C=C[C@H]3c2ccccc2)cc1 13146581 GZCHQBUGYHLBKE-QORCZRPOSA-N 452.510 4.079 0 1 JIAF O=C(O)CCC/C=C(/c1cccnc1)c1ccc2c(c1)C[C@H](NS(=O)(=O)c1ccc(F)cc1)C2 27307489 ASLWQKCVXKAGOH-QHJSMEGPSA-N 480.561 4.353 0 1 JIAF Cc1ccc(Sc2ccccc2[C@@]23O[C@@](C)([C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]42)N(C)C3=O)cc1 31904785 YTMYXIYWLLLPAD-SFUJYVBYSA-N 484.577 4.366 0 1 JIAF C[C@H](Nc1c(-c2c(F)ccc(OCCN(C)C)c2F)c(Cl)nc2ncnn12)C(F)(F)F 34509725 XAKKESNRKUXRPK-VIFPVBQESA-N 464.826 4.026 0 1 JIAF O[C@@H](COc1ccccc1-c1nc2ccccc2o1)CN1CCCN(CCc2ccccc2)CC1 58589957 SLDFMVOGHMBAAX-XMMPIXPASA-N 471.601 4.485 0 1 JIAF CCN(CC)CCC(=O)Nc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1 66105207 YLJHNESGQYFRTE-UHFFFAOYSA-N 450.564 4.219 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82069432 CZFMSOVREFVTDC-HSZRJFAPSA-N 488.657 4.443 0 1 JIAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCc3cccs3)c2cc1OC 82125287 YNXVOUKSZPODAS-UHFFFAOYSA-N 462.579 4.042 0 1 JIAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCCc3ccc(F)cc3)c2cc1OC 82136546 KAAFKQRTGWTENY-UHFFFAOYSA-N 454.546 4.040 0 1 JIAF CC(C)CNc1ncnc2c1nc(-c1cccc(O)c1)n2CCCCOC(=O)C(F)(F)F 82177853 IUSIJLDAVMWZDI-UHFFFAOYSA-N 451.449 4.153 0 1 JIAF CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)cc1 82197637 ZMZFJRJTYPCPSO-UIOOFZCWSA-N 490.600 4.270 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95687185 OMEUATMRNSVHPN-LZJOCLMNSA-N 487.563 4.184 0 1 JIAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cccc3ccccc23)CC1 104199874 ADBYXJPLNZTDRN-BDYUSTAISA-N 491.035 4.339 0 1 JIAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccc(F)c(Cl)c2O1 143582668 WOLQOAQHNJYYKZ-QGZVFWFLSA-N 462.909 4.243 0 1 JIAF Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1F 144171857 JHSOBKSPKNURCU-WBMJQRKESA-N 454.524 4.061 0 1 JIAF CC(=O)O[C@H]1CC[C@]2(C)C(=O)[C@H]([C@@H]3CC[C@H]([C@H](CO)[C@@H](O)CCC(C)C)[C@@]3(C)CCO)CC=C2C1 147379741 WSDYWEHZEYUGGL-JJMXYTRUSA-N 492.697 4.444 0 1 JIAF C[C@@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 169621710 MCVJTZAENNGXTM-SAOVYLHZSA-N 450.660 4.475 0 1 JIAF N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)c2ccncc2F)CC3)c1 205190655 SKYRWFNZVJWJSM-UHFFFAOYSA-N 473.458 4.481 0 1 JIAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 299810635 QLBBWWUOSBXYAX-JECXECMZSA-N 495.667 4.227 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)cc(C)c2[nH]1 586938459 VVEFAZPQCNCLSK-OAHLLOKOSA-N 454.415 4.407 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Cl)nc(Cl)c5[nH]4)nc3n2)cn1 587127878 CHNPQJNFROPHBL-UHFFFAOYSA-N 478.294 4.309 0 1 JIAF CCOC(=O)Cc1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1 587154199 MDUIKFJBQKYPFV-UHFFFAOYSA-N 453.495 4.275 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CC1 587583110 QHNXNCBIYGLNLO-BVAGGSTKSA-N 474.513 4.270 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(C)C3)c(=O)c3ccccc23)c(O)c1 587664072 WKWSXCNJRRIYKB-LJQANCHMSA-N 490.604 4.294 0 1 JIAF COCCOCCOCCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587797031 VFQTZRPTIDFVON-MWTRTKDXSA-N 482.390 4.270 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@H]2N[C@@H](C)Cc4cc(Br)c(F)cc42)OCO3)n1 587798870 XAUBNZJUIUKDFD-CWKPULSASA-N 476.302 4.211 0 1 JIAF O=C(O)c1cc(-n2c(O)cc(-c3ccc(Br)cc3)c2O)c(Br)cn1 587940952 QLZYSZZHMWWVLN-UHFFFAOYSA-N 454.074 4.174 0 1 JIAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 653799989 VSRUYNCFYHTJOM-QGZVFWFLSA-N 460.032 4.319 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1cccnc1OCC1CC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621248 IUDDWZUPFPKESR-FCHUYYIVSA-N 466.534 4.409 0 1 JIAF C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c2ccccc21 962894452 JIGVYKKZIKWODF-HCBNXPASSA-N 463.553 4.258 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@](c1cc(Br)c[nH]1)(C(Cl)(Cl)Cl)NCC2 962928645 SIXFVQZPONAGRZ-INIZCTEOSA-N 465.606 4.239 0 1 JIAF COc1cc(/C=C/C(=O)N[C@@H](CC(C)C)NC(=S)Nc2ccccc2)cc(OC)c1OC 1772631143 GIFLLPTVQVRLTB-RJRNSMGGSA-N 457.596 4.201 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F 1857636372 IITQZROGGQTIQS-UHFFFAOYSA-N 471.395 4.014 0 1 JIAF O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1C[C@@H]2C[C@H](C1)N2C(=O)c1cc(F)ccc1Cl 1857764393 MJFJLDQHFLELII-OTNCWRBYSA-N 477.967 4.436 0 1 JIAF O=C1CCc2cc([C@@H](O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 1857774819 XAWSBCLNNJQTCA-QHCPKHFHSA-N 463.553 4.495 0 1 JIAF NC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1 1911579743 YDDUHJDHMYIMIY-UHFFFAOYSA-N 452.392 4.417 0 1 JIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C=CC(C)=C[C@H](CCO)COC(C)=O 2356396286 GNSIYVQSUYJKLR-ZANUSENASA-N 476.610 4.463 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)NC1CCCCC1 2356875452 ZQGXBJGWNURZHU-MRBNAHHJSA-N 483.678 4.460 0 1 JIAF Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CC1 1380712 OMXQUJNOBTYZLM-PMACEKPBSA-N 495.649 4.169 0 3 JIAF Cc1ccccc1-c1cc(C(=O)NCc2cccs2)n(C[C@H]2CC(c3cccnc3)=NO2)n1 36387836 ZZQDKRRNCVLYQX-LJQANCHMSA-N 457.559 4.438 0 3 JIAF CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 198921854 HIUKQJMPRXQABM-SFTDATJTSA-N 476.404 4.055 0 3 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N1CCOCC1 772216 DDPKNSRYSZMXNO-AZUAARDMSA-N 479.758 4.062 0 1 JIAF CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 2487562 LZSPWXLOGQABRC-OAQYLSRUSA-N 473.614 4.201 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cccc3ccccc23)C1 4208460 CSIYJQGWXFBKLK-XRODADMRSA-N 461.949 4.322 0 1 JIAF Cc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F 13609640 GYGHMJHBRABFSY-QHCPKHFHSA-N 479.502 4.459 0 1 JIAF CN1CCC[C@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)C1 13778975 DTACAHMZFMCUJP-NIYFSFCBSA-N 451.014 4.184 0 1 JIAF COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4ccc5c(c4)CCO5)CC3)C2=O)cc1 14533432 UZIVZRPNHALXQB-UHFFFAOYSA-N 477.605 4.085 0 1 JIAF CN(C(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)[C@@H]1Cc1ccccc1)C1CCCCC1 26935535 ITTJOOUFSRZDLB-VWLOTQADSA-N 474.605 4.181 0 1 JIAF CSC[C@H]1O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 27870062 HGJSCSCASKLPGW-WCVJEAGWSA-N 467.758 4.120 0 1 JIAF Cc1csc(-c2ccc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)n1 28978874 LQKFPYUAXQMVPR-UHFFFAOYSA-N 455.483 4.310 0 1 JIAF COc1ccc(C(=O)CSc2nc(Cc3cccc(Br)c3)c(C)c(=O)[nH]2)cc1 29058542 DZTAZZZJHJCJGK-UHFFFAOYSA-N 459.365 4.415 0 1 JIAF Cc1cccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)c1 40940522 PZTMNGIWLGNPHC-UHFFFAOYSA-N 461.566 4.016 0 1 JIAF CCC(=O)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C)CC2)c(C(=O)c2ccccc2)c1 45348500 BTWIQQGVXBEERP-MHZLTWQESA-N 484.600 4.193 0 1 JIAF COc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3ccc(S(C)(=O)=O)cc3)c2cc1OC 66105143 SCUVRHVOASMTJT-UHFFFAOYSA-N 491.565 4.010 0 1 JIAF Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cc(Cl)c(S(=O)(=O)C(C)C)cc2=O)nc1 71282140 HUZSPMYJQXMODY-SFHVURJKSA-N 466.003 4.147 0 1 JIAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccncc1)N(CCCN)C(=O)c1ccc(C)cc1 72118823 UPOOHJZRJIRDMH-JOCHJYFZSA-N 475.618 4.152 0 1 JIAF OCc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccc4ccccc4c3)cc2)ccc1O 73224038 UZKKYVYRJBNNNO-VMPREFPWSA-N 472.585 4.049 0 1 JIAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(OC(F)(F)F)c2)cs1 82069012 SNWRNTGCAAVBJG-SFHVURJKSA-N 477.508 4.262 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C 95692696 WJKSFTDVZIMVMK-VVBPWWLESA-N 474.989 4.078 0 1 JIAF CC(C)OC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95872657 JTQSYHMCCHKQKK-RNHFSVANSA-N 468.594 4.188 0 1 JIAF COc1cc(F)cc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 101083805 FINTYTPBRFYBCW-KTERKQDUSA-N 471.617 4.374 0 1 JIAF Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1 103248931 UEBJAZZIGBSQMT-UHFFFAOYSA-N 476.363 4.033 0 1 JIAF CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4nc5cc(C(F)(F)F)ccc5n4C)ccc1c23 169306591 LVBJVCATWRVLGO-UHFFFAOYSA-N 488.491 4.204 0 1 JIAF CC(C)Oc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696535 MSQUHKPPWOQHIT-FCHUYYIVSA-N 463.559 4.491 0 1 JIAF CC1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(C(F)(F)F)cc4)c3)c3cncnc32)COC1 169708073 ZYGITBGVDYFJEP-UHFFFAOYSA-N 495.461 4.003 0 1 JIAF Cc1cnc(C(=O)N2CCC[C@@H](Nc3ccc(Br)cn3)[C@@H]2C)c(-c2ncco2)c1 225844020 LQJFXFVFVLOTQM-WMLDXEAASA-N 456.344 4.308 0 1 JIAF COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCO)cc(O)c3c(=O)c2OCCCO)cc1 473111465 ZPHPIGLXBOWPKX-UHFFFAOYSA-N 484.545 4.205 0 1 JIAF Cc1ccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 586943617 GGAATBDBDGSGHT-FQEVSTJZSA-N 465.623 4.239 0 1 JIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cc12 587038349 RIHZCNYQTKMUHG-MRVPVSSYSA-N 458.416 4.360 0 1 JIAF COC(=O)c1ccc(Oc2ccc3nc(CN(C)S(=O)(=O)c4ccc(F)cc4)[nH]c3c2)cc1 587170302 QMRDPCHWMLUGIE-UHFFFAOYSA-N 469.494 4.102 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCO3 587218339 IICIQMVXQOXZRP-INIZCTEOSA-N 453.495 4.381 0 1 JIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587224416 ILQCKWKQZHYYSD-HNNXBMFYSA-N 484.965 4.101 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587230429 JCNACZGUXMZFKE-RTBURBONSA-N 491.013 4.054 0 1 JIAF O=C1c2cccc(O)c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)cc(CO)cc21 587349805 FZLLVIVKEVHBTC-FUFSCUOVSA-N 498.462 4.282 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1)OCC(C)(C)CO3 587608676 LJVOCPXEFSAQGC-PDCFZRTOSA-N 494.540 4.081 0 1 JIAF Cc1cc(O)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc(O)cc(O)c1C2=O 587609245 NWZQBCRKLJWRGJ-YWEHKCAJSA-N 482.444 4.267 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587727612 OMBSGJRNGMCYOE-XUSGNXJCSA-N 452.295 4.293 0 1 JIAF COc1cc2c(cc1OC)[C@](CC1OCCO1)(c1ccc(Br)cc1)N(C)[C@H](C)C2 962570991 OGJLYNOMZGAEDE-CMJOXMDJSA-N 462.384 4.349 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2ccc(I)cc2)(c2cccc(F)c2)N1 962899166 HFOFAKPPFCVMTR-UNMCSNQZSA-N 491.275 4.460 0 1 JIAF CC(C)(C)OC(=O)NC12CC([C@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)(C1)C2 963192901 PPRXYHCSGGRVCW-IDBCUWONSA-N 460.880 4.446 0 1 JIAF CCOC(=O)c1nnn2c1nc(SC[C@]1(C)NCCc3cc(Cl)ccc31)c1ccccc12 963378502 GJZWTRJDPBCOFN-QHCPKHFHSA-N 467.982 4.261 0 1 JIAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(C(F)(F)F)cc23)CC1 1857745088 OLNCJDNIJRZQNT-QFIPXVFZSA-N 483.538 4.319 0 1 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4051556 YHCYCASNFIEUML-ARUPGFDUSA-N 475.383 4.073 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4296920 ADRSEVZHAARGPF-IMFGXOCKSA-N 464.324 4.009 0 1 JIAF CN(CCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1)S(=O)(=O)c1ccc(Cl)cc1 13765936 FPQAOWGFSPHQGL-UHFFFAOYSA-N 472.994 4.206 0 1 JIAF COc1cc2nc(Nc3c(C)cccc3Cl)c3cncn3c2cc1OCCN1CCOCC1 13860342 ZVKSJHDOWLTBQY-UHFFFAOYSA-N 467.957 4.308 0 1 JIAF COC(=O)C[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)c5ccccc5)[C@@H]4CC1)[C@@H]32 14952916 RNUCOLZHNNKUIK-CSZVXOJQSA-N 460.574 4.173 0 1 JIAF biogenic O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1)c1cccs1 25199631 SEBVQSNKDRNBCT-FXAWDEMLSA-N 465.962 4.424 0 1 JIAF biogenic COc1cccc(CN(Cc2cccc(OC)c2)c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c1 28963426 POHBNVOJDWQZEF-UHFFFAOYSA-N 494.617 4.429 0 1 JIAF CCCc1c(OC[C@H](O)CSc2ccc(C(=O)CCC(=O)O)c(F)c2)ccc(C(C)=O)c1O 29338499 UWSWHNPCOXVTIB-HNNXBMFYSA-N 478.538 4.266 0 1 JIAF O=C1CC[C@@]2(NCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 35050557 AXLHFOFZVNWFHI-HBMTYJCASA-N 479.020 4.019 0 1 JIAF O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NC[C@@H](CN1CC[C@H](O)C1)O2 38149713 LZNGOWRILRYSPJ-OALUTQOASA-N 495.004 4.007 0 1 JIAF CC(=O)O[C@@H]1C=C(C)[C@@H]2[C@@H]3C/C(C)=C\CC[C@@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@H]1C(C)(C)OC(C)=O 38992716 UOMBURBYNOYDKO-LUOVMHNVSA-N 462.583 4.288 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cccc(N(C)C)c3)cc2)cc1)C(=O)O 40874977 YHLLBFFOBQUHTP-RUZDIDTESA-N 482.602 4.386 0 1 JIAF CC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(OC)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 45289433 APNWWOWCBHLGTF-GLSIXWEXSA-N 493.692 4.246 0 1 JIAF COc1ccc(OC)c(S(=O)(=O)N2CCC(Nc3nccc(-c4ccc(Cl)cc4)n3)CC2)c1 71319384 OZOFQSHCRAMOCR-UHFFFAOYSA-N 488.997 4.079 0 1 JIAF Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](CO)C2)c2ncccc2n1C1CCCCC1 72180464 NBHAHJUVDBZLNM-HXUWFJFHSA-N 462.594 4.357 0 1 JIAF COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)s1 73166179 ROLMZNDAOWOYJK-UHFFFAOYSA-N 480.590 4.109 0 1 JIAF NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCC(F)(F)CN12 73313107 BIXBSTCQPHUSBY-XMMPIXPASA-N 487.432 4.410 0 1 JIAF CCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82080886 VIFCCBFRQZWGDB-OAQYLSRUSA-N 467.591 4.085 0 1 JIAF C[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82083521 ORMLYNYKXMLEBC-HXUWFJFHSA-N 482.584 4.394 0 1 JIAF CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)CC1 95590065 WMWXVNAFOVFWIQ-UHFFFAOYSA-N 468.048 4.051 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688654 BTNLJZNTSQHFEG-YGKZAACZSA-N 489.016 4.420 0 1 JIAF CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3)cc2C(=O)O)c1 96917968 NEJOCYIBOFEJFR-UHFFFAOYSA-N 496.541 4.033 0 1 JIAF O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCN1Cc1cc2c[nH]ccc-2n1 101156607 PGNINXSHDMAZCY-HNNXBMFYSA-N 493.035 4.037 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 142190706 DNFJSIPZGYBGON-AYRIIAQZSA-N 468.546 4.364 0 1 JIAF COC(=O)c1ccc(Nc2nc(N(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1 144873136 LXANOUTXZXXGRH-UHFFFAOYSA-N 486.498 4.092 0 1 JIAF NS(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3)cc2-c2ccc(Cl)cc2)cc1 169702837 LKUITMGIUAIXSR-UHFFFAOYSA-N 466.950 4.157 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1 222602546 BUWMQGNYKDDVGW-LAUBAEHRSA-N 481.578 4.432 0 1 JIAF O=C(NCCCCN1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1)c1cn2ccccc2n1 299826078 SJNLUIGGLBDGFM-UHFFFAOYSA-N 496.537 4.234 0 1 JIAF CN(Cc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1)S(=O)(=O)c1cccnc1 586929174 TWXZLSBATDDPRJ-UHFFFAOYSA-N 487.379 4.120 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cncc(Br)c3[nH]2)C[C@@H]2CCCC[C@H]21 586960654 NPCSWRCZIRPTOG-VHSSKADRSA-N 461.385 4.415 0 1 JIAF COc1cc(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc(OC)c1OC 586993616 YNKMRVZUOFBIBK-UHFFFAOYSA-N 471.465 4.472 0 1 JIAF O=S(=O)(O)c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1 587019361 LGFMPPSHTIJYMQ-UHFFFAOYSA-N 456.368 4.348 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c12 587032250 SEQBOZDXBVBXFC-UHFFFAOYSA-N 451.371 4.040 0 1 JIAF CCOc1ccccc1[C@@](N)(c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(F)(F)F 587093045 QSFWPMCQJPPZRX-MRXNPFEDSA-N 467.391 4.020 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cncc(Br)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240778 WQDHPSYKOQDCFA-RPLLZPRCSA-N 451.365 4.275 0 1 JIAF CC(C)(C)OC(=O)N1CC(O[C@@H]2CC[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)C1 587336819 ADCCSTUOUXOZQD-UFPGJGBJSA-N 469.509 4.427 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(CCCc4c1ccc(OC)c4I)[C@@H](C2)C3=O 587426656 DXLBGSYIPAMHEH-YCRPNKLZSA-N 462.283 4.288 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587447547 BTBAUELWVAQZJA-PXDATVDWSA-N 465.527 4.167 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575770 DETDFMYVOMYBMG-IGKIAQTJSA-N 488.496 4.059 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3cc(Cl)nc(COC)n3)c(=O)c3ccccc23)c(O)c1 587664908 HCRAQAGFIYITBG-UHFFFAOYSA-N 465.941 4.194 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CSC(=S)N3CCCC3)c(=O)c3ccccc23)c(O)c1 587668581 BMDCAERVMHFVTJ-UHFFFAOYSA-N 496.658 4.369 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2cccc(C(F)(F)F)c2)N1 587713259 MUDNTMXVHKLNPW-ADLMAVQZSA-N 480.321 4.429 0 1 JIAF CCOC(=O)/C(=C/N(C)C)[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587756214 QJIZSYSFRNZUFE-KGSCWPCJSA-N 461.375 4.375 0 1 JIAF FC(F)Oc1ccc(Cl)cc1CN1CCN(c2nc3cnccc3nc2NC2CC2)CC1 653670311 YEKRJYWUVLQULH-UHFFFAOYSA-N 460.916 4.176 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961788484 SRQWMOHZIXXCGF-OUTSHDOLSA-N 491.632 4.338 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(C=C(c3cccc(O)c3)Oc3ccc(O)cc32)N1 962974424 WLWFSUSCAADANM-UUOWRZLLSA-N 471.843 4.305 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CC[C@@H](CC(=O)O)C2 962986933 JVLURLAREMJFEH-QLXKLKPCSA-N 485.964 4.485 0 1 JIAF CC[C@@]1(C2=Cc3cc(OC)ccc3OC2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963152434 VGDBBWWAPHPMSA-MHECFPHRSA-N 472.563 4.479 0 1 JIAF Cc1cc2c(cc1O)[C@@](/C=C1\Nc3ccccc3NC1=O)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963548347 FINOFIOMDZGJKX-CWVLBUOBSA-N 475.932 4.145 0 1 JIAF Cc1ccc2c(c1)[C@]1(CC(=O)O2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963903960 LWOPJDFTARJDSG-WXTAPIANSA-N 451.519 4.493 0 1 JIAF COc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2NCCCO)cn1 1772581776 OCIDMEUNQMLRMU-UHFFFAOYSA-N 462.428 4.097 0 1 JIAF Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(CF)c3)c(F)c2)c1 1772590877 YFAODIRHTJTLBQ-XMMPIXPASA-N 495.505 4.251 0 1 JIAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1nc2ccc(Cl)cc2[nH]1 1772615314 NPICXPQBJWACKJ-CQSZACIVSA-N 492.008 4.496 0 1 JIAF CCc1sc2ncnc(SCC(=O)NS(=O)(=O)c3ccc(Cl)cc3)c2c1CC 1857540210 UNWXNSOBIHCWML-UHFFFAOYSA-N 456.014 4.067 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1 1857550663 LURMQKYPDNBFOT-HSZRJFAPSA-N 485.650 4.010 0 1 JIAF CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(F)(F)F)cc5)cnc4cn3)cc2)CC1 1857754711 PFHIDQUYVRCLAG-UHFFFAOYSA-N 465.479 4.470 0 1 JIAF CC(=O)O[C@@H]1c2c(cc3occc3c2C)[C@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@@]2(O)[C@@H]1OC(C)=O 2356487718 JEQXSBQFTLPLPR-IRBUOQPHSA-N 472.534 4.031 0 1 JIAF CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N1CCCN(C(=O)OC(C)(C)C)CC1 95567331 UOTULPYQSODUOP-NRFANRHFSA-N 454.575 4.252 0 3 JIAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)c(OC)c1OC 773491 XSPPEYYAMWIXAS-KSSFIOAISA-N 472.513 4.310 0 1 JIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4205359 PXZDXPGEDFSAEF-YJLNNSPDSA-N 469.738 4.221 0 1 JIAF COc1ccc(-n2nc(C(=O)N3CCC[C@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1Cl 8596318 ZMRJUZJSXGTTEW-HNNXBMFYSA-N 464.953 4.412 0 1 JIAF CN(Cc1ccc2c(c1)CN(C(=O)c1cccc(N(C)C)c1)CCO2)Cc1cc(C2CC2)[nH]n1 12079493 BTHBEUHEVMTWIG-UHFFFAOYSA-N 459.594 4.020 0 1 JIAF COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(I)c2ccccc12 13553242 MNUMQOWSJLDQOS-QGZVFWFLSA-N 486.353 4.457 0 1 JIAF COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc45)[C@@H](C)C3)cc12 13587198 MAOCCUAKRQNENS-BZSNNMDCSA-N 493.629 4.498 0 1 JIAF COc1ccc(C(=O)N[C@H](C)C(=O)S[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1 26575652 RLYFHFNCSSBOPN-UZUQRXQVSA-N 463.555 4.436 0 1 JIAF COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(CCCN[C@@H]2c2ccccc2)C1 26650972 MIDMGQDYUATQRC-BSLALVQMSA-N 459.472 4.057 0 1 JIAF CC(C)Cc1ccc([C@@H](C)C(=O)OCCCOc2nonc2S(=O)(=O)c2ccccc2)cc1 27100339 VDOJETFONCESJY-GOSISDBHSA-N 472.563 4.217 0 1 JIAF Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(Cc2ccccc2)CC[C@]314 36215809 DAPVKCQHHYNRTJ-HYJYBNJOSA-N 450.538 4.363 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)OCCCCN(C)C)co2)cc1 82074003 IWLSNKSQUVHROA-UHFFFAOYSA-N 459.587 4.258 0 1 JIAF COc1cc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82181454 XPSJMMREPMQMLC-HXUWFJFHSA-N 476.556 4.443 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1 101036776 YPUKHYLHEUJWGC-BLIXFSHQSA-N 463.607 4.227 0 1 JIAF CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC(COCc1ccccc1)COCc1ccccc1 169310147 SODXRIYSSYNQGD-KSNOWIBYSA-N 453.579 4.130 0 1 JIAF CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)ccc1OC 169692388 XENMXNXHQDFLNU-KTDPBYDISA-N 470.635 4.461 0 1 JIAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696113 GAEYDCLJIYMQRU-PKTZIBPZSA-N 478.570 4.334 0 1 JIAF CCCc1[nH]c(=O)c(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)c2cc(OC)c(OC)cc12 169703375 GOVZLQWZROWJLJ-UHFFFAOYSA-N 475.545 4.432 0 1 JIAF CN1CC[C@](O)(c2ccc(Br)cc2)[C@H]([C@@H](O)c2ccc(Br)cc2)C1 299807444 HENYQHJWPIDBGJ-FHWLQOOXSA-N 455.190 4.085 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@H](O)c6ccccc65)[nH]c4c3)cc2)CC1 586901310 GRIJDDYGKCKAEG-IGKIAQTJSA-N 481.600 4.132 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3cc(Br)cc(F)c3[nH]2)cc1OC 586975629 OKXBSNJUJWIMRX-CQSZACIVSA-N 459.113 4.292 0 1 JIAF COC(=O)c1ccc(Oc2ccc3nc(Cc4nnc(NC(=O)OC(C)(C)C)s4)[nH]c3c2)cc1 587023781 INUMTXKUUADQFR-UHFFFAOYSA-N 481.534 4.931 0 1 JIAF Nc1ncc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c(-c2ccccc2Cl)n1 587060427 FRKRGVBNVKFKEJ-UHFFFAOYSA-N 453.833 4.216 0 1 JIAF CC1=C(c2ccc3nc(Cc4csc5nc(-c6ccc(F)cc6)cn45)[nH]c3c2)NNC(=O)C1 587166173 OKPSDUVPSARTKJ-UHFFFAOYSA-N 458.522 4.425 0 1 JIAF C[C@]1([C@H]2C=C(C(=O)O)NN2c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336106 IZTAYWSHAAOLNO-MVERNJQCSA-N 460.461 4.011 0 1 JIAF Cc1ccc(OCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 587565400 GPHRAGIAPJFEFL-UHFFFAOYSA-N 480.507 4.373 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCCCO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580551 SBYDUBDKVTYUFD-ZCPGDWHISA-N 457.523 4.168 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(I)s2)N1 587733551 ONRNOIGTZAUZMN-SREIQFSDSA-N 453.118 4.273 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1nc(C)c(Br)c1C 587861883 XHOMPWWDDSJYSX-UHFFFAOYSA-N 457.250 4.494 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccc(CN3CC=CC3)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962729114 GUULSFHKNCNEFY-OZXSUGGESA-N 486.534 4.291 0 1 JIAF C[C@]1(C[C@@H](c2ccccc2)[C@H]2C(=O)Oc3c(O)cccc3C2=O)NCCc2c(C(=O)O)cccc21 963133842 TVVRMURLPDLOAL-QHLUZPDOSA-N 471.509 4.043 0 1 JIAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3cc(Cl)c(OC)c(Cl)c3)nn21 1772610574 ZKXXUGUWIUGFMF-KRWDZBQOSA-N 486.359 4.494 0 1 JIAF CCCSc1nc(NNC(=S)Nc2cccc(OC)c2)c2nnn(Cc3ccccc3)c2n1 1857643957 XUBOEEUAQFWMNR-UHFFFAOYSA-N 480.623 4.094 0 1 JIAF C[C@@H]1C2=CC(=O)OC2=C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C=Cc1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C 2356515794 ATXDIAGUPUENCR-BSKBTRPCSA-N 478.585 4.183 0 1 JIAF CC(=O)[C@H]1CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356560192 UJEMSGXFGQSJQU-NHZXUOEMSA-N 496.644 4.060 0 1 JIAF COc1c(C)c(OC[C@@H]2[C@](C)(O)CC[C@H]3C(C)(C)CCC[C@]32C)c2c(c1C(=O)O)C(=O)NC2 2356872487 YZFWGIKUFWHHBE-ZRJNXXGPSA-N 459.583 4.318 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4079441 SLPRPGZOLSRZOC-ZWEKWIFMSA-N 473.573 4.093 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4153722 VGLMKEWWPREPKW-BPUDTRNYSA-N 479.577 4.303 0 1 JIAF CSc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12 26496476 KHJYNVTVGUJKET-UHFFFAOYSA-N 456.575 4.306 0 1 JIAF CN1CCNc2nc(CCCc3nc(C[C@@H](CC(=O)O)c4ccc5c(c4)OCO5)cs3)ccc21 28568696 XIHAPPZUKXNKFE-KRWDZBQOSA-N 480.590 4.105 0 1 JIAF O=C(N[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28826164 OGJPWEIXFUNYHQ-YKSBVNFPSA-N 489.984 4.378 0 1 JIAF O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCc3ccccc3C2)C(=O)O)cc1)c1ccnc2ccccc12 29405787 AWURQWKFIPTTCJ-AMGIVPHBSA-N 493.563 4.404 0 1 JIAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2ccccn2)n1 45321952 PZYDNFAQCVXPEL-DEOSSOPVSA-N 452.562 4.497 0 1 JIAF CCC(=O)N(CC)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC 45348084 SVKBWJJZTHYIAB-UHFFFAOYSA-N 472.973 4.210 0 1 JIAF CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccc(C)o3)c2)o1)C1CCCCC1 58592577 VLGINQGZOTZBAC-XMMPIXPASA-N 477.561 4.203 0 1 JIAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCc2ccccc2)cn1 71331679 KIUCLWXKKIMRFD-QHCPKHFHSA-N 497.590 4.152 0 1 JIAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@@H](O)c1ccccc1Cl 72110981 IZOSMYPZXKARKC-QFIPXVFZSA-N 495.384 4.048 0 1 JIAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](CO)C2)cs1 82069400 PKPYCBOSJXTHHL-IBGZPJMESA-N 480.590 4.044 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](CC1CCCCC1)N2)c1ccccc1 82209840 DDNRFYKDILWKKO-QFIPXVFZSA-N 476.552 4.214 0 1 JIAF COc1ccc([C@H]2C(C(=O)O)=CNC(C(OC)OC)=C2C(=O)OC/C=C/c2ccccc2)cc1Cl 84654149 MNPCYUIPZOBQKZ-CLNPQZTCSA-N 499.947 4.134 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccccc2)O3)c1 95700390 OMJKSUXKOSBROH-ISCCLHIJSA-N 489.616 4.109 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1)CC31CCN(CC2CC2)CC1 95865192 DAFHQSDERJEGLI-SANMLTNESA-N 459.634 4.480 0 1 JIAF O=C(N=c1[nH]c2ccccc2[nH]1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 96258225 MCVGAZGWMPVBGX-UHFFFAOYSA-N 483.616 4.373 0 1 JIAF O=C(O)[C@@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1 114710530 HUCHWELOJVPJJB-LJQANCHMSA-N 452.599 4.057 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N(C)C)c2)nn1 199377515 XPHVDNRZZLTRDU-UHFFFAOYSA-N 467.455 4.370 0 1 JIAF CCOC(=O)[C@H](c1ccc(O)c(OC)c1)C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1 205567192 LAYSJOVFMDCRMH-RUZDIDTESA-N 468.502 4.308 0 1 JIAF COc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(C)C)cc2)ccc1F 299823642 SBGAPMSNGKTBST-HHHXNRCGSA-N 460.505 4.434 0 1 JIAF CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(O)c3cc(N4CCN(C)CC4)c(Cl)cc3n2)c1 299834562 JXCNIUYNWMJKBK-UHFFFAOYSA-N 488.419 4.333 0 1 JIAF NS(=O)(=O)c1ccc(CCc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1 586930787 YIWLDRBHKCHMOK-UHFFFAOYSA-N 486.391 4.337 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3ccc(F)c(Br)c3[nH]2)cc1OC 586975254 KRFWFIKHXYGNKD-AWEZNQCLSA-N 459.113 4.292 0 1 JIAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(O)nc(S)nc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587057853 XKGTYGJYDJIZNG-ZDUSSCGKSA-N 478.361 4.219 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@@H](N)c4ccccc4Cl)[nH]c3c2)cc1 587058689 ICIQJRDZMVRCES-LJQANCHMSA-N 456.955 4.268 0 1 JIAF FC(Br)(Br)c1nc2c(Br)cnc(Br)c2[nH]1 587087492 DDGCNYPJYKKDQF-UHFFFAOYSA-N 466.728 4.353 0 1 JIAF O=S(=O)(c1ncccc1-c1nc2c(Br)ccc(Br)c2[nH]1)C(F)(F)F 587127156 MQMXADZNIQDIMM-UHFFFAOYSA-N 485.079 4.443 0 1 JIAF CCCc1nc(-c2nc3c(Br)cc(C(=O)OC)cc3[nH]2)nn1-c1ccccc1F 587156863 UMZZBFSAVVECAA-UHFFFAOYSA-N 458.291 4.451 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2c1 587175534 UFOLCMFBNCLJOB-GOSISDBHSA-N 479.537 4.235 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)c(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594370 HBWJAFFNTBPEHF-KCWPFWIISA-N 460.482 4.388 0 1 JIAF CC(C)n1nc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c2ccccc2c1=O 587658043 ITZYPWMMCVZCSB-UHFFFAOYSA-N 472.451 4.321 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587810907 YICLCXJIGNATMZ-ZAMGYDSWSA-N 494.357 4.171 0 1 JIAF O=CN1N=C(c2ccc(Br)cc2)C[C@@H]1c1cc2ccccc2nc1N1CCOCC1 653742641 GDEOXUARCPVZPW-JOCHJYFZSA-N 465.351 4.141 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccc(OC(C)=O)cc2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962627144 OWXXYOGRKOXPOR-MRDQGFSESA-N 455.551 4.092 0 1 JIAF Cc1ccc2c(c1)[C@@]1(C(C(=O)O)=CN2C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962640962 RXNRTWCGMWGMQB-MUAVYFROSA-N 451.570 4.404 0 1 JIAF Cc1ccnc2c1CCN[C@@]2(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)NCc2cccnc2)c1 963068226 KGKLVJRDOWDGSS-SANMLTNESA-N 491.517 4.500 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cc(O)ccc1Br 963138677 HBPHKIJETFXNGW-LIRRHRJNSA-N 469.357 4.121 0 1 JIAF CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N(C)C5CCCC5)nc4C)n3)nc2)CC1 1772576981 GYTNVEDSWNLDQV-UHFFFAOYSA-N 492.653 4.094 0 1 JIAF CN(C)CCCOc1ccccc1-c1nc2c3ncn(CCCN(C)C)c3ncn2c1NC(C)(C)C 1857554063 ZPXSJLDVAGIEOG-UHFFFAOYSA-N 492.672 4.239 0 1 JIAF Cc1c(-c2nc3cnccc3c(=NC(C)(C)C)[nH]2)c2cccnc2n1S(=O)(=O)c1ccccc1 1857556447 WYVPBNVTWUFUIA-UHFFFAOYSA-N 472.574 4.219 0 1 JIAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccc(F)cc4)c3=O)noc1-2 1857591627 MTBCVCLYNDTLAI-UHFFFAOYSA-N 462.481 4.028 0 1 JIAF CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(OC)c(OC)c4)c3c2)cnc1OC 1857756416 YGTAGGYZPYLABJ-UHFFFAOYSA-N 495.561 4.223 0 1 JIAF COc1cccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cc2cccs2)c1 13151187 MNRFRAOJLRQORU-XUZZJYLKSA-N 456.608 4.107 0 3 JIAF CC[C@@]12C(=O)N(c3ccccc3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 15936621 GPMCCHAKARBSIU-SFOWLQBLSA-N 493.563 4.469 0 3 JIAF O=C(O)/C=C/[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 3786598 KDYFGERYYDQNFA-MXHVWWQHSA-N 450.988 4.464 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 4208205 QFHTZAMNBSAMAX-FIXSFTCYSA-N 453.970 4.292 0 1 JIAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 4297003 AJODLZVABOKKST-HQCZVFHSSA-N 494.975 4.169 0 1 JIAF Cc1nnc(N2CCC[C@H](C(=O)N3CCc4ccccc4C3)C2)c2nn(-c3ccccc3)c(C)c12 20564693 AIJXNDZRDVZXET-QHCPKHFHSA-N 466.589 4.234 0 1 JIAF O=C(O)[C@@H]1[C@@H](Sc2ccc(-c3ccc(Cl)cc3)cc2)CC[C@H]1CN1NNc2nc[nH]c2C1=O 27215636 JIIMVBXHLBKVOM-SNRMKQJTSA-N 483.981 4.289 0 1 JIAF COc1cc(C(=O)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2OC)cc(OC)c1OC 28365603 YVYGQLFVZRKCPY-UHFFFAOYSA-N 478.453 4.419 0 1 JIAF c1cc(OCCN2CCCCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 28707097 JNXSKIADTKCJLW-UHFFFAOYSA-N 459.550 4.139 0 1 JIAF COc1cc2cc[n+](C)c(CCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC 28712416 XUGWUTDFIWEFMB-UHFFFAOYSA-N 462.590 4.242 0 1 JIAF CNC(=O)c1cc(Cl)cc(F)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl 29058902 YNQCBAVQFBREAF-UHFFFAOYSA-N 487.116 4.088 0 1 JIAF O=C(Oc1ccc2c(c1)CCC(=O)N2CCCN1CCN(c2ccccc2)CC1)c1ccccc1 29545028 XQBZNOVMFFCKGQ-UHFFFAOYSA-N 469.585 4.397 0 1 JIAF CCCCN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 29557430 KSQVWJZRTGUBBM-LOSJGSFVSA-N 471.686 4.474 0 1 JIAF Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CC3)CC2)c2ccccc12 35242673 IXUDWCMFQZXPGK-UHFFFAOYSA-N 491.613 4.080 0 1 JIAF COc1ccc(-c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)cc1 40421018 RDDAZCQWEKJYCD-UHFFFAOYSA-N 451.490 4.235 0 1 JIAF O[C@H](COc1ccccc1-c1nc2ccccc2o1)CN1CCCN(CCc2ccccc2)CC1 45226829 SLDFMVOGHMBAAX-DEOSSOPVSA-N 471.601 4.485 0 1 JIAF CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)cc1 49014167 RECHLGGTCHLDFL-UHFFFAOYSA-N 452.580 4.089 0 1 JIAF COCCc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 72182514 JSFPIKWBDVQMEC-QHCPKHFHSA-N 472.029 4.262 0 1 JIAF CCN(CC)CCCNc1nc(NCc2ccc(OC)cc2)c2cc(OC)c(OC)cc2n1 82126348 XIHUUYZOBYDRLK-UHFFFAOYSA-N 453.587 4.412 0 1 JIAF COc1cc2nc(NCCCn3ccnc3)nc(NCc3c(F)cccc3F)c2cc1OC 82129512 IEKNCYYFUBEIBA-UHFFFAOYSA-N 454.481 4.236 0 1 JIAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144061 AAKOIGYURMDKBY-UHFFFAOYSA-N 466.538 4.309 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82198623 XTRFZNBZOZGNBU-UWJYYQICSA-N 492.975 4.213 0 1 JIAF O=C(/C=C/c1ccc(Cl)cc1)N[C@]12CCC(=O)[C@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 84534178 LEZJEUHTDDKUOY-OCKLKEQTSA-N 489.015 4.311 0 1 JIAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95676563 CHMWYEVRTWMFCL-DFCKQENNSA-N 489.547 4.005 0 1 JIAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874073 WBHSHGOVYTWHGE-KLJDGLGGSA-N 480.605 4.106 0 1 JIAF C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12 116735035 LXCSAPOGAXFOIJ-CABCVRRESA-N 471.504 4.171 0 1 JIAF CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)nc3)ccc2C1=O 145636368 OBOVZANRVXBHDG-UHFFFAOYSA-N 492.507 4.475 0 1 JIAF CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1 261127995 KOVMYLKRTMAELX-ZWGSZDQZSA-N 485.669 4.198 0 1 JIAF CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(C(N)=O)cc2CN1)CN1CC[C@@](C)(c2ccccc2)[C@@H](C)C1 299834043 SXKHWUKXCASBKK-GHVMELSPSA-N 475.677 4.331 0 1 JIAF C[C@H](OC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC(Br)=NO1)c1ccc2ccccc2c1 299836253 MZTUFMTZBFIKDQ-JVPBZIDWSA-N 474.355 4.115 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)OCO4)CC1 586926226 OQSGGFSYXAMGAY-UHFFFAOYSA-N 485.562 4.132 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(Br)cnc(Cl)c2[nH]1 586935417 HCJFLFPGCRDSDL-LBPRGKRZSA-N 475.821 4.147 0 1 JIAF CCc1ccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 586943477 ARVCVPSMEQWZDB-NRFANRHFSA-N 479.650 4.493 0 1 JIAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587093169 XGXYIVRSZDHDSK-JTQLQIEISA-N 460.865 4.147 0 1 JIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587111820 DRVWMZLVOWZDJV-OAHLLOKOSA-N 451.758 4.395 0 1 JIAF CCOC(=O)c1nn(C)c2c1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344132 VZJIIYWGEBBICN-CJFMBICVSA-N 450.466 4.032 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360397 VDLCZSQHBVLCMV-SQHAQQRYSA-N 492.455 4.037 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)OC(C)(C)C)O2 587396278 RJONOHJJVMIRCZ-IVCQMTBJSA-N 460.571 4.270 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587585986 AKNWKTUGGDTKIO-BKMJKUGQSA-N 477.561 4.112 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cnc4onc(C)c4c3)c(=O)c3ccccc23)c(O)c1 587664280 DHNJJDJMUPJKDL-UHFFFAOYSA-N 469.501 4.148 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587680515 HNHGCKPJQTZAES-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2c1=O 587777740 JGOLUUVOSZPLRC-DAOPMYJZSA-N 473.342 4.404 0 1 JIAF COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CSc1nnnn1C 587841492 BGSARVUOWLPTCE-QKVFXAPYSA-N 492.418 4.210 0 1 JIAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@@]12c1cc(OC)c(OC)cc1C[C@H](C)N2C 962641976 YCSIVNJBEQTZLO-IZHWHUGBSA-N 459.489 4.299 0 1 JIAF C[C@H](Oc1cccc(C(F)(F)F)c1)[C@]1(/C=C\N(C)C)N[C@H](C(=O)O)Cc2cccc(F)c21 962916463 DWZQBBMBGWGPDM-LBWIIOGQSA-N 452.448 4.182 0 1 JIAF CCOC(=O)C[C@H](C)C[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962963001 IDQPDJPEYSLLKQ-LBDOCTSOSA-N 451.897 4.440 0 1 JIAF COc1cc(C[C@@H](C(C)=O)C(=O)NCCCCN=c2c3c([nH]c4ccccc24)CCCC3)ccc1O 1772598635 RJEKIVOEJUTKQK-QHCPKHFHSA-N 489.616 4.006 0 1 JIAF COCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772621127 SQMWTIPGTREWOF-UHFFFAOYSA-N 493.926 4.355 0 1 JIAF CC(=O)c1ccc(NC(=O)[C@@H](C(C)C)N(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 1772638152 LUSQDLLGTCAKIM-XMMPIXPASA-N 478.570 4.384 0 1 JIAF COc1cc(CCC(=O)C[C@H](O)[C@@H](Cc2ccccc2)Cc2ccc(O)c(OC)c2)ccc1O 2356367915 GAZGRHMQJHZQTA-NVQXNPDNSA-N 464.558 4.469 0 1 JIAF CN(C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1=O)C1CCCCC1 6181232 REHIDRRVHJIPGW-UHFFFAOYSA-N 488.009 4.411 0 1 JIAF COc1ccc(-c2noc(N3CCC(C(=O)N4CCC(Cc5ccccc5)CC4)CC3)n2)cc1 9405496 PNPQWKACCUHSCT-UHFFFAOYSA-N 460.578 4.443 0 1 JIAF Cc1ccc(-n2nc(C(=O)NCCCN3CCC(C)CC3)c3c4ccccc4n(C)c3c2=O)cc1 9682042 GSALHNHDWAAGMW-UHFFFAOYSA-N 471.605 4.038 0 1 JIAF CN(C[C@@H](CCN1CC(N2CCOCC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 22930532 IVTHAPWFCZUPEF-OAQYLSRUSA-N 476.448 4.256 0 1 JIAF O=C(Cc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1 28003031 RYESZZWSLBGXMJ-VWLOTQADSA-N 467.400 4.358 0 1 JIAF Cn1nc(-c2ccccc2)c(C=C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1=O 28825820 SYAAVDSMRZGTRX-UHFFFAOYSA-N 480.520 4.318 0 1 JIAF O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCCCO)c1 28951803 IHZBPVIBWDITMK-UHFFFAOYSA-N 456.449 4.062 0 1 JIAF CN1C[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21 29038748 JRUPWIBSWDLMQK-OMXJDXKCSA-N 484.978 4.408 0 1 JIAF CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1 29391912 FKKPXTRMLVLGJG-JOCHJYFZSA-N 485.550 4.367 0 1 JIAF O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN([C@@H]1C[C@H]3CC[C@@H]1C3)C2=O)c1ccccc1 29410718 OLCMBTIIEDTKEY-SNYIIPAISA-N 478.552 4.190 0 1 JIAF O=C(C1CC1)N(Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CCO2)c1ccccc1 33140332 ORCLHCHUDKIKNH-UHFFFAOYSA-N 462.571 4.213 0 1 JIAF O=C(O)[C@@H]1C[C@]2(c3ccc(F)cc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 36126631 BAFNRJAFKSSKNK-CETSDDCJSA-N 494.485 4.476 0 1 JIAF CC[n+]1c(/C=c2/s/c(=C\Nc3ccccc3)c(=O)n2-c2ccccc2)sc2ccccc21 38146315 USWIRMGRKSZTAL-UHFFFAOYSA-O 456.616 4.100 0 1 JIAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)O)cc1 40576958 MBHYUJHFTKNTLU-UHFFFAOYSA-N 462.886 4.255 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)c2)s1 45193644 AODQQBQPNZBYRU-UHFFFAOYSA-N 473.639 4.218 0 1 JIAF CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)c2cccc(OC)c2)s1 49617469 BPJIYRHVNKXGNH-RQZHXJHFSA-N 497.584 4.152 0 1 JIAF O=C(O)C[C@@H]1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21 73197608 DLNBXCYVDZWCQE-GFCCVEGCSA-N 467.387 4.487 0 1 JIAF CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(C(=O)CNc2ccc(Cl)cc2)c2ccccc12 73224575 JPKRYKXJPVWUBE-JOCHJYFZSA-N 466.925 4.238 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCCc1ccccn1 95555750 GJIRLHHTNZRIPN-JOCHJYFZSA-N 469.463 4.426 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95875056 VWCOJRBUHKJSJY-UPRLRBBYSA-N 494.632 4.247 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CC5CCOCC5)C[C@H]34)cc2)cc1 95875084 FGZZTGXCUNFRPX-JCYYIGJDSA-N 450.623 4.013 0 1 JIAF COc1cc2c(Nc3ccc(Br)cc3C)ncnc2cc1OC[C@@H]1CN(C)CCO1 117126291 VTKBQOHBYWWZNL-INIZCTEOSA-N 473.371 4.162 0 1 JIAF C[C@H](Cc1n[nH]c(=O)c2c1CCCC2)c1ccc(F)c(-c2cccc(C(=O)N3CCOCC3)c2)c1 143788979 DPJYSDXBMOGMIL-GOSISDBHSA-N 475.564 4.273 0 1 JIAF CC[C@@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@@H](c2c(O)c([C@]3(O)CCC(=O)C[C@@H]3O)cn(C)c2=O)CC[C@@H]1C 169355073 CYNJYGDSSURTLH-NFDXKENPSA-N 489.653 4.267 0 1 JIAF Cc1ccccc1COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 169693227 HDSNOFDRPPUGLN-UIOOFZCWSA-N 497.551 4.405 0 1 JIAF Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CC3(COC3)C1)c1nnc(C)n1-2 207724962 PZEWUBDKFYSOPI-SFHVURJKSA-N 482.009 4.048 0 1 JIAF C[C@@H]1O[C@@H](OCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219954108 SCZSSSOEHFCMKR-ONIXZVGUSA-N 459.539 4.187 0 1 JIAF in-vitro COC(=O)C[C@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@H]1CC[C@@]2(C)[C@H](c3ccoc3)C[C@@H](O)[C@]23O[C@]13C 238774159 VJASMSZGDVKDJA-NTILBKLCSA-N 472.578 4.149 0 1 JIAF CC1=C[C@@H]2[C@@H]3[C@H](C[C@]24C(=O)NC(=O)[C@@H](c2ccccc2)[C@@H]4[C@@H]1C)[C@]1(O)O[C@@]3(C)C[C@H](C)C[C@@H]1C 255248415 NSHTXPXVWGVCHF-LVOUHVEISA-N 463.618 4.421 0 1 JIAF Cn1ccc(=Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)cc4)cc3N)cc2)c2cc(N)ccc21 377848911 BOJVXXXSUCZKMF-UHFFFAOYSA-O 490.591 4.396 0 1 JIAF COc1cc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2cc1OC 586956856 XDQHCUZXGUSUIR-UHFFFAOYSA-N 465.531 4.007 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(Br)nc3[nH]2)C[C@H]2CCCC[C@H]21 586962547 XXERVVIBBXNHCN-XYPHTWIQSA-N 461.385 4.415 0 1 JIAF CS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587170712 GIYJXIMBHHTTRF-UHFFFAOYSA-N 479.942 4.227 0 1 JIAF COc1ccc(CN2CC[C@@]3(CC2=O)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587350362 ZEXAHNIPCJMVOS-VPUSJEBWSA-N 461.489 4.460 0 1 JIAF COCCCNc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587378792 WOALMZLFOSGSOF-YKSBVNFPSA-N 456.539 5.019 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516136 YLPZXYPHUHNYFP-RXFWQSSRSA-N 457.567 4.480 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cncc(Br)c3)c(=O)c3ccccc23)c(O)c1 587666276 VZWQIYDQKZPUQB-UHFFFAOYSA-N 493.361 4.461 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587762020 CMPAIOFXNTWKKM-XUSGNXJCSA-N 458.331 4.493 0 1 JIAF COc1ccc([C@@](C)(O)C[C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 962621359 JGPKUMJZWHLMIY-WCYRKSIYSA-N 483.561 4.483 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1cnc(N3CCCCC3)nc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962629097 IEWFPYGACJROIL-VXKWHMMOSA-N 480.565 4.005 0 1 JIAF COc1ccc([C@]2(c3ncccc3C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1OC 962644472 RDYMCGVVRDUUOL-URLMMPGGSA-N 483.568 4.346 0 1 JIAF O=C(O)c1ccc2c(c1)C(=O)[C@H](c1ccccc1)[C@@]21N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966452 MJRHJYYTSILGDC-WYEJZRMESA-N 483.854 4.139 0 1 JIAF COCCOc1cccc(F)c1[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176335 HNRGBCDILUVSKT-OXJNMPFZSA-N 461.839 4.386 0 1 JIAF CCCN1[C@H](c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)c2ccccc2C[C@H]1C 963259824 UXBFDGOPUVXOQI-HSGJQSDISA-N 460.622 4.363 0 1 JIAF C[C@H](O)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772623396 SQNFLDXAPWEPLO-HNNXBMFYSA-N 493.926 4.090 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NC[C@H]1CCCO1)C3 1772634445 BOVOWGBECDGYQJ-RTBURBONSA-N 475.614 4.294 0 1 JIAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N(C)C[C@@H]1CCCO1 1772658108 SBONVHODRGQAHV-RWUBSVTLSA-N 467.629 4.223 0 1 JIAF O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc([C@H]2CCOC2)c1 1857766774 AVGZVNRRKZUYJJ-DCEDVJGZSA-N 463.622 4.457 0 1 JIAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@@H](C(C)C)C[C@@H]1Cc1nnc(COc2ccc(F)cc2)o1 2356846287 OMKONBUONGHBFR-PQNGQFLHSA-N 484.616 4.382 0 1 JIAF Cc1c2cnn(CC(=O)Nc3c(F)c(F)cc(F)c3F)c(=O)c2c(C)n1Cc1ccccc1F 13497086 BESGEGPRGYRHQP-UHFFFAOYSA-N 476.405 4.197 0 3 JIAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 773262 AJODLZVABOKKST-OCDQVXHZSA-N 494.975 4.169 0 1 JIAF COc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cc1 4793329 OHEQSFKVGCQAPT-UIOOFZCWSA-N 453.542 4.414 0 1 JIAF CCOC(=O)/C=C(/OCC)[C@@H]1C(C(=O)c2ccc(Cl)cc2)[C@@H]1/C(=C\C(=O)OCC)OCC 5850010 ACUAXXWAUOZMQY-JXDHQTSCSA-N 464.942 4.352 0 1 JIAF O=CN(O)[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccn1 13471935 YHQIGEQPWJUUHA-HXUWFJFHSA-N 482.436 4.135 0 1 JIAF O=C(O)c1ccc2c(c1)c(C1CCCCC1)c(-c1ccccc1)n2CC(=O)N1CCS(=O)(=O)CC1 13646612 DTXSCQOVHPARHT-UHFFFAOYSA-N 494.613 4.311 0 1 JIAF CC(C)C[C@H](C)N1Cc2c(n(CC(=O)c3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O 13821991 NYWDSFJIYIHHHP-IBGZPJMESA-N 468.557 4.436 0 1 JIAF CC(C)C[C@H](C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 16032787 LSESJPWHEGWTRU-AMGIVPHBSA-N 476.552 4.074 0 1 JIAF biogenic COC(=O)CCS[C@@H]1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1 38147686 GRGNESBXDOBYAE-HSZRJFAPSA-N 456.495 4.039 0 1 JIAF CN(C)C[C@H]1COc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1 38149707 WWPGTYXGCMWETG-KRWDZBQOSA-N 453.951 4.469 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(NC(C)=O)cc2)cs1 82195057 SMIRFIILKRIYLN-ZNLUXHQJSA-N 458.628 4.041 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 82218820 URUMQVYAVYVHHE-DLXJUEFZSA-N 476.495 4.354 0 1 JIAF O=C(CCCC(=O)Nc1cc(Cc2nnc(O)c3c2NCCC3)ccc1F)Nc1ccccc1 84688856 IBXSGJBZXROQGM-UHFFFAOYSA-N 463.513 4.018 0 1 JIAF COc1cccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)c1 95592088 QTORSCZTNDMGIF-UHFFFAOYSA-N 459.546 4.401 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CCN(Cc2cccc(F)c2)CC1 95867655 JYNWHADBVHDRHI-VWLOTQADSA-N 491.607 4.145 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@H]3C[C@@H]3c3nc4ccccc4n3C)nc(C)n2)cc1OC 142987119 RVKRYCLIKMXLEO-PMACEKPBSA-N 495.587 4.440 0 1 JIAF O=C(c1cccc(F)c1-c1ncccn1)N1CC[C@H]2CN(c3cc(C(F)(F)F)ccn3)[C@H]2C1 145483573 XZFBUBSXLJEFOU-KSSFIOAISA-N 457.431 4.047 0 1 JIAF CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@H]1C[C@H]2CC[C@@H]1C2 169689438 FUQMSFDUKMSWOU-XMTFNYHQSA-N 489.617 4.320 0 1 JIAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CCC(=O)NC3)nn2-c2ccccc2)c1)C(F)(F)F 169707447 NOAADKRQURWKEY-VQIMIIECSA-N 486.494 4.471 0 1 JIAF Cc1cc(C)c(CNC(=O)c2cc(C3=CC(C)(C)NC(C)(C)C3)nc3c2cnn3C(C)C)c(=O)[nH]1 203900479 RYBBRFWPVYYAMU-UHFFFAOYSA-N 476.625 4.181 0 1 JIAF C[C@@]1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)Cc1coc2ccccc12 205237589 ISUZQRHOLMJNAG-NDEPHWFRSA-N 487.556 4.341 0 1 JIAF C[C@@]1(c2cc(Nc3nccc4cc(C#N)cnc34)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1 223534697 SWFXRUVBVUKMPN-YWZLYKJASA-N 462.382 4.404 0 1 JIAF CCOc1ccc(-c2nc(NC(=O)[C@H](C)N)sc2-c2cc(OC)c(OC)c(OC)c2)cc1 299851964 LHIHDMOTDCVYHR-ZDUSSCGKSA-N 457.552 4.187 0 1 JIAF COc1cc(/C=C/C(=O)NC[C@H](O)CNc2c3c(nc4cc(Cl)ccc24)CCCC3)ccc1O 299867013 PRAUMCUHZYERBF-DBEXCURXSA-N 481.980 4.084 0 1 JIAF Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1-n1cc(-c2cccnc2)cn1 473247914 JMHFJMQAYNDVED-UHFFFAOYSA-N 453.546 4.327 0 1 JIAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(F)cnc(Br)c2[nH]1 586945880 MPWSKEKFCPZDOW-UHFFFAOYSA-N 473.374 4.128 0 1 JIAF CC(C)n1c(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)cc(Br)c1Br 587005084 MIHVRLGRSZZIJE-UHFFFAOYSA-N 463.151 4.384 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C\C(=O)Nc5ccccc5)[nH]c4c3)cc2)CC1 587243154 BWIGGGHUWTZTQC-YPKPFQOOSA-N 494.599 4.215 0 1 JIAF COc1cc(CC(=O)O)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587346949 CRQWMBXLYWOPJB-RSXGOPAZSA-N 466.461 4.450 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1c[nH]c4cc(OC)c(OC)cc4c1=O)[C@@H](C2)C3=O 587435826 JCTMQLPBNIKRLL-VKGTZQKMSA-N 469.493 4.245 0 1 JIAF COC(=O)c1cccc(OCCOc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)c1 587439361 ADZATGSICKDHPX-ATIYNZHBSA-N 460.482 4.428 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(c3ccc(Cl)cc3)N=C2C(=O)O)N1 587699667 RHRRUSDZWHUJPQ-YBTHPKLGSA-N 464.722 4.446 0 1 JIAF COc1ccccc1[C@]1(/C=C2\NC(=O)CS2)N[C@H](C)Cc2cc(Br)c(F)cc21 587857942 NMTXITUNNDVRMP-XUIDJMKLSA-N 463.372 4.079 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@]12CC(C)(C)[C@@]4(C(=O)N1CC3)c1[nH]c3ccccc3c1CCN24 653850716 YMYURUDDBVERQB-IZLXSDGUSA-N 452.558 4.392 0 1 JIAF Cc1ccnc2c1CCN[C@]2(C[C@@H]1CCC[C@H]1C(=O)O)c1ccc(I)cc1 963070273 GKLHJJGURDQTHN-VQPPSCEASA-N 476.358 4.275 0 1 JIAF COc1cc(C2=C[C@@]3(N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c3ccccc3O2)cc(OC)c1OC 963524306 KZXIKWZLEDWIHF-HMILPKGGSA-N 489.524 4.002 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1cnn(C)c1C)C(F)(F)F 963862523 BBKPIDPMPXSBHC-OPAMFIHVSA-N 467.488 4.479 0 1 JIAF COc1cccc(CN2C(=O)CN(C(=O)c3ccc4cc(OC)ccc4n3)C[C@@H]2Cc2ccccc2)c1 1857552893 QBVRMNDLIIJGPE-DEOSSOPVSA-N 495.579 4.348 0 1 JIAF CCOC(=O)[C@H](C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857581100 PJHRAGNYLJARDS-CVEARBPZSA-N 491.009 4.356 0 1 JIAF COC(=O)[C@@H]1c2cc3c(cc2OC[C@@H]1c1ccc(O)c(OC)c1)CCc1cc(O)cc(OC)c1-3 2356554818 YVGXQJWKQSCZIE-FQRUVTKNSA-N 462.498 4.313 0 1 JIAF C[C@H]1[C@@H]2[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4C[C@H](O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356597595 NHZVBBRSFOQKCF-HAUPDFIZSA-N 462.671 4.126 0 1 JIAF Cc1cc(C)cc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1 8680545 KNIMDWKCAYKPAD-UHFFFAOYSA-N 479.602 4.419 0 3 JIAF aggregator COc1ccc(C2=NO[C@H](Cn3nc(C(=O)NCc4ccco4)cc3-c3ccccc3)C2)cc1 36384197 FUFCTFAILVTBGF-QFIPXVFZSA-N 456.502 4.275 0 3 JIAF COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1O 100547204 RLTSHGJKSHIZCM-UHFFFAOYSA-N 482.540 4.156 0 3 JIAF COc1ccc([C@H]2[C@@H](C(=O)N3CCN(c4ccccc4C)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 201458274 YQULRLGYXPXABW-WNJJXGMVSA-N 499.611 4.455 0 3 JIAF C[C@@]12C(=O)N(C3CC3)CC(=O)N1C[C@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 2131775 FMXJAWHDQWSVPY-HOYKHHGWSA-N 464.363 4.124 0 1 JIAF biogenic CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4210104 OMEVJOOORRGQLZ-XPNTWCBSSA-N 453.970 4.340 0 1 JIAF Cc1cnc(-n2ncc(C(=O)N(C)[C@H]3CCOC3)c2-c2cccs2)nc1-c1ccc(F)cc1 12027795 WVJFHRBXGJDQLB-SFHVURJKSA-N 463.538 4.366 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(Cl)c(Cl)c3)=NO2)cc1 13489913 YQMQKGYRLKCMJK-HXUWFJFHSA-N 490.368 4.440 0 1 JIAF COc1cc(OC)cc(-c2cc3cnc(NCCCO)cc3nc2NC(=O)NC(C)(C)C)c1 13647873 JAYZLGOACZERIJ-UHFFFAOYSA-N 453.543 4.028 0 1 JIAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@H](NC(=O)Nc3ccccn3)CCc3ccccc32)c1 13798815 GVPGJYJMZOBGIK-JOCHJYFZSA-N 486.576 4.281 0 1 JIAF N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4ccc(Cl)s4)c3O)nc2c1 14956933 PSTBALHBQDKZEO-NSHDSACASA-N 484.921 4.244 0 1 JIAF CC(C)OCCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O 15959344 XWZLVGBPHBJKDR-GAJHUEQPSA-N 474.561 4.167 0 1 JIAF biogenic C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NCc3ccco3)C(=O)N12 15959635 KQFSFRDYQCJTNU-OYHNWAKOSA-N 454.486 4.145 0 1 JIAF biogenic COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc1OC 26772117 FZCAYKAAJHLYPE-AJTFRIOCSA-N 473.573 4.203 0 1 JIAF biogenic CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)COc4ccccc43)CC2)cc(C(F)(F)F)n1 28568153 FPIUKAAHOYRXRK-UHFFFAOYSA-N 491.558 4.121 0 1 JIAF COc1ccc(CNCc2ccccc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)cc1 45226677 NVHGJFMYLLFXHI-UHFFFAOYSA-N 479.646 4.026 0 1 JIAF CCCCOC(=O)COC(=O)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(C)C 82082743 IPTASGZXBZBMRV-QFIPXVFZSA-N 452.507 4.136 0 1 JIAF CCNc1nc(NCCCNC(=O)CSC(=S)c2ccccc2)nc2cc(OC)c(OC)cc12 82118710 QJXYTNSFEQTJQT-UHFFFAOYSA-N 499.662 4.106 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)C[C@H]4CCOC4)c(OC)nn23)c(OC)c1 95579360 FVXWEXLIZAIKIG-QGZVFWFLSA-N 487.622 4.488 0 1 JIAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO 95798001 QRIFYYIOWYYXRO-LRQRDZAKSA-N 482.412 4.363 0 1 JIAF CC1=C(C(=O)Nc2nc(C)cs2)C(c2ccco2)C(C(=O)Nc2nc(C)cs2)=C(C)N1 96940463 AARJXZHQDZOZNY-UHFFFAOYSA-N 455.565 4.322 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=CC(=O)OC2(C)C)C2=CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]21C 104368927 VIZDPIMTQWFZEF-OTIJTUGMSA-N 496.556 4.207 0 1 JIAF in-man CC[C@@H]1CCCCN1C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3cccc(C)c3)cc2c1=O 142184582 VCQTVIUAOXVZDP-GOSISDBHSA-N 467.591 4.066 0 1 JIAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccc(Br)cc2O1 144406577 JQTZPUCJGSYBLU-GOSISDBHSA-N 489.370 4.213 0 1 JIAF CC(C)(C)c1cccc(NC(=O)[C@@H]2C[C@@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1 205056324 MPYKPEWBOMTDKI-ARBPTSGCSA-N 459.550 4.499 0 1 JIAF Cc1nc2c(s1)CN(C(=O)c1cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(C)c3[nH]1)C2 205653928 HJIYBZNRHNSKRD-UHFFFAOYSA-N 470.562 4.331 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@H]3CC[C@]12C 261091146 DNPFVBRWZDPKJF-FLCULQSKSA-N 499.696 4.066 0 1 JIAF C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299876104 FBOUMNOINZJFJG-GKBBYZSKSA-N 470.654 4.411 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2C2CCCCC2)N(C(=O)c2cnccn2)C1 299882123 PFFKWIWNOVZKHU-HOUBMWHVSA-N 456.631 4.132 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299882456 PTXHRWYEJMRQHI-ZIFPLYCDSA-N 479.574 4.149 0 1 JIAF CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339832 SYEKGSFCDVARLU-OFVILXPXSA-N 473.497 4.107 0 1 JIAF COc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588786 LPRYMBPWHQJJKD-ATIYNZHBSA-N 457.438 4.333 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587764978 AWCVJEXMLUSQIG-XUHFEKCNSA-N 485.394 4.138 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COC23CCN(C(=O)OC(C)(C)C)CC3)N1 587765155 IKKQRBZLHAHHRB-ASSNKEHSSA-N 455.368 4.118 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)CC1 587765511 CVQYBQKBKJNELK-JLCFBVMHSA-N 476.390 4.386 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832822 DAWBGIFWDWPTDS-LAJNKCICSA-N 450.304 4.002 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1 653724766 OTOUCEKJIQXXLM-XMERXJNXSA-N 469.589 4.496 0 1 JIAF COc1ccc([C@]2(CCC3OCCCO3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962691228 BMLYLEJWBUQUKL-OFNKIYASSA-N 483.458 4.239 0 1 JIAF O=C1Nc2ccccc2N/C1=C\[C@]1(c2cccs2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966258 LVHJPAIIOHHKAH-GPLXRWLWSA-N 487.915 4.470 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cc(O)ccc1Br 963138667 HBPHKIJETFXNGW-AUUYWEPGSA-N 469.357 4.121 0 1 JIAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963151600 TXUCDOCVJJQWPE-JENIJYKNSA-N 490.578 4.199 0 1 JIAF CCOC(=O)c1ccc([C@@]2(CCc3ccc(OC)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963505358 ABEVNWQWDYTMRC-ABYGYWHVSA-N 489.568 4.361 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1c(N)cc(F)cc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963816632 GCRYICLIBORNOL-RUZDIDTESA-N 491.494 4.403 0 1 JIAF O[C@](CN[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccc(Cl)cc1)C(F)(F)F 1772571351 BPTGCASMEHPBQD-NZCGUCNHSA-N 478.906 4.325 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(c2ncccn2)CC1 1772582337 DRKIMXRKULJOEF-UHFFFAOYSA-N 480.450 4.193 0 1 JIAF O=C(O)c1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1 1772642763 ROMNPKUYEQYYTJ-CSKARUKUSA-N 478.512 4.045 0 1 JIAF COc1ccc([C@]2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccc(O)cc3)=NO2)cc1O 1772647407 GYZDNQDCWZZJFK-VWLOTQADSA-N 451.475 4.200 0 1 JIAF Cc1cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n2nc(SCc3ccccc3)nc2n1 1857573605 HVQWYLREZNDOEI-GOSISDBHSA-N 454.600 4.219 0 1 JIAF Cc1cc(=NCCN2CCOCC2)[nH]c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12 1857632295 JDCFMUZIDMPOGY-UHFFFAOYSA-N 459.377 4.268 0 1 JIAF O=C(Cc1ccccc1)N1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 1911572121 MUYIFMHNZVUWGX-JJEZKPMQSA-N 476.576 4.108 0 1 JIAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3F)[nH]c2c1 2356336591 LVIJDVFEZBLVDQ-VQIMIIECSA-N 451.420 4.107 0 1 JIAF CC(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(COC(C)=O)[C@@H]([C@@H](C)NC(C)=O)CC[C@@H]32)C1 2356546300 HBCZZWVCKJYYNF-LRPCXBGXSA-N 458.643 4.138 0 1 JIAF CN[C@H]1[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)C[C@H]1OC 2356598622 VPLNNEMLBWLRFQ-CAVUJDOHSA-N 491.713 4.472 0 1 JIAF CC(C)=CCCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@H](O)[C@H]2O 2356604227 SIULEMGICFOQLA-BFMBIBTESA-N 470.518 4.105 0 1 JIAF COC(=O)[C@@H]1[C@H](C)O[C@@H]2C(C)=CC[C@@H]3C(C(C)C)=C(OC)C(=O)O[C@]3(C)CC[C@@H](C)C(=O)[C@@H]21 2356718969 LSTJWLLNXDOMDA-VWNCNRLFSA-N 462.583 4.003 0 1 JIAF COc1ccc(CN2CCC[C@@H](O)[C@@H](NC(=O)c3ccc(OCc4ccccc4)cc3)C2)cc1 2356860229 UCZHLMDAIQAZTB-RRPNLBNLSA-N 460.574 4.030 0 1 JIAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C 12476729 HFLRCGAIZWZDHK-LDQAXMLRSA-N 474.435 4.176 0 3 JIAF O=C(NCc1ccccc1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1 12482225 RRCDKCYXDGVASI-SIKLNZKXSA-N 460.368 4.269 0 3 JIAF COc1ccc(CN2C(=O)[C@@H](CC(=O)NC3CCCC3)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1 61921639 IHURXRBIMWVBLM-JOCHJYFZSA-N 483.653 4.412 0 3 JIAF CSCC[C@@H](c1nnnn1-c1c(C)cccc1C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 95571085 MJCUKJQOAKEFOV-QFIPXVFZSA-N 477.638 4.053 0 3 JIAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764817 VPAICPYGFLYGEM-UNMCSNQZSA-N 451.567 4.039 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043658 RJNDLSANWOUTNU-BESBDSHLSA-N 459.949 4.057 0 1 JIAF O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2cc1C(=O)N1CCC[C@@H]1C(=O)O 13755780 MRLWQRDGLSBGPP-RZNVFEIWSA-N 460.574 4.475 0 1 JIAF COc1ccc(S(=O)(=O)NCCCCc2cc(S(=O)(=O)O)c3ccc(C(C)C)ccc2-3)cc1 13826322 JYACNKXMWAZTQY-UHFFFAOYSA-N 491.631 4.471 0 1 JIAF O=C(N[C@H]1CCCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2[nH]1)c1ccc(-n2ccccc2=O)cc1 28822868 DTEOPCDDXQEVRR-FCHUYYIVSA-N 488.975 4.443 0 1 JIAF O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28822877 KCLLJRHJUXDXSJ-ZWKOTPCHSA-N 455.967 4.023 0 1 JIAF COC(=O)c1ccccc1N1C(=O)O[C@H](COC(=O)Cc2ccccc2)[C@H]1Cc1ccccc1 34310185 UJZSXJXFVXVBHE-DNQXCXABSA-N 459.498 4.196 0 1 JIAF CCNC(=O)N1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1 37399392 KMYHQAFYYKINDR-UHFFFAOYSA-N 459.594 4.041 0 1 JIAF Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCNCC3)nc2c1 45258594 XDTNFQZQMHHVRT-UHFFFAOYSA-N 470.552 4.351 0 1 JIAF Cc1c([C@@H]2c3ccccc3S(=O)(=O)N2CCOc2ccccc2)c2ccccc2n1CC(=O)O 49035964 QTVUYZKFXBWUIE-SANMLTNESA-N 476.554 4.207 0 1 JIAF COc1ccc(NC(=O)c2ccc([S@@](C)(=N)=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 59277611 SOKUZAJPWRWGSE-HKBQPEDESA-N 458.927 4.284 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)cc1 62233201 VAXKYGIMPJPKIX-UHFFFAOYSA-N 491.504 4.225 0 1 JIAF COC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)c(CN)c1 66100355 HDKXIWYHUZPVLC-XMMPIXPASA-N 455.562 4.283 0 1 JIAF O=S(=O)(c1ccc(F)cc1F)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1 71297062 HIYBEZSTTBXJSB-UHFFFAOYSA-N 464.925 4.340 0 1 JIAF CCCCOCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cc(OC)cc(OC)c3)n2)C1 82081559 XLEVNVBOCGSRSD-KRWDZBQOSA-N 476.595 4.039 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 82195021 CHTKCUSVOJRYFS-HQRMLTQVSA-N 491.654 4.108 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccccc2)cc1 84704804 CKSZZHVFMAXANM-DEOSSOPVSA-N 452.518 4.035 0 1 JIAF CC[C@@H](CO)N1C(=O)[C@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 95605306 GOJFTLJDUNFYCJ-MMKMLUHNSA-N 452.334 4.249 0 1 JIAF in-vitro CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H]1CO 95877593 VUNAXGILTXVIFK-GPUOULLFSA-N 470.541 4.194 0 1 JIAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@H]2N1C(=O)CC 100143105 HNSAWDAWFZSFQJ-HIZZUHPXSA-N 497.595 4.087 0 1 JIAF O=C(c1c(Cl)ccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c1O)N1CCCC1 101113479 DVCYLRLVVFYVSR-UHFFFAOYSA-N 490.741 4.127 0 1 JIAF CCCN1CCC[C@](Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1 103261477 XCRXKTWFRVDRDL-XMMPIXPASA-N 476.543 4.073 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)[C@@H]1CC[C@@H](C2)N1 113225668 JSKSHENVZVESEE-RDJZCZTQSA-N 451.452 4.154 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(C)n2)cc1OC 142987313 RVKRYCLIKMXLEO-WOJBJXKFSA-N 495.587 4.440 0 1 JIAF CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169297628 SUJOJAVRSNWKMQ-IUGIXFBWSA-N 462.933 4.166 0 1 JIAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc([S@](C)=O)cc2)c1 169311644 JHIZRRMRTGHHKD-LJAQVGFWSA-N 462.980 4.155 0 1 JIAF CNC(=O)c1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 169704687 PYXMRAYENKWKSF-UHFFFAOYSA-N 468.439 4.107 0 1 JIAF O=C(CN1CCCC[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1)c1ccccc1 205008421 WZKCJUPTNXTGPZ-QFIPXVFZSA-N 453.546 4.092 0 1 JIAF Cn1ncc(NC(=O)c2ccc(F)c(-c3ccc(Cl)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221378274 CEPMAZUDOYFZFJ-MDZRGWNJSA-N 479.890 4.183 0 1 JIAF COc1cc(C(=O)NCc2ccc(Cl)cc2S(=O)(=O)CC(C)C)ccc1-c1cn[nH]c1 221733730 UFHCJFWWOCAYRJ-UHFFFAOYSA-N 461.971 4.098 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@@H]1O 255264533 SIBYGGBNBRCVQI-BLURDPHQSA-N 490.725 4.055 0 1 JIAF CCN(C)C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261180117 VXIVHQZGAVCMTK-LRXVAGHRSA-N 474.552 4.496 0 1 JIAF O=S(=O)(c1ccccc1)c1cc(Nc2cc(C3CCC3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1 299840926 WUUMLRFWELOVFR-IYARVYRRSA-N 467.595 4.364 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)cc(C)c2[nH]1 586938457 VVEFAZPQCNCLSK-HNNXBMFYSA-N 454.415 4.407 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)cc1 586943643 BYMSWBANFXOWJN-UHFFFAOYSA-N 485.363 4.069 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(OC)c(F)cc4[nH]2)cn3C2CC2)CC1 587173058 SRMJPEOUTXJWEC-UHFFFAOYSA-N 479.531 4.308 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(O)c(Br)ccc2[nH]1 587181641 YEXMEMOKSQMHSX-SSDOTTSWSA-N 461.101 4.470 0 1 JIAF COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336217 MLXNLXXZGUCEFY-SQHAQQRYSA-N 493.487 4.119 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(F)c(Br)cc12 587571755 PJYNTCBTXULDCM-LAUBAEHRSA-N 456.223 4.103 0 1 JIAF COc1ccc([C@]2(CCC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587601810 UTZCEJNBWRPQFQ-IGKIAQTJSA-N 476.481 4.472 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)CC(F)F)cc2)N1 587713993 DPSQODOIPHCNKM-WLRWDXFRSA-N 462.331 4.425 0 1 JIAF CCn1ncc(I)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587737856 HVSLPSCRPKMUMU-ABKXIKBNSA-N 478.147 4.207 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587766721 WPVPARDMWJZYCA-WHEQGISXSA-N 458.331 4.339 0 1 JIAF CCOc1ccc([C@@H]2CS[C@@H]3C(=O)N[C@H](N4CCC(Cc5ccccc5)CC4)N[C@@H]32)cc1OCC 618016357 OKDXKTBZQRKPKO-RBYFDUNASA-N 495.689 4.009 0 1 JIAF COc1ccc([C@@]2(c3cccc(C)n3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1OC 962731285 RIKKXVFRJZXTSY-NTKDMRAZSA-N 456.464 4.345 0 1 JIAF CC(=O)Oc1cccc([C@@]2(c3cccc(Br)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962899131 OJWVOUIGXMNWLD-XUZZJYLKSA-N 484.321 4.404 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1c[nH]nc1-c1ccc3c(c1)OCO3)N(C(=O)c1ccccc1N)CC2 963134328 CBFXFMYZFNUNHP-AREMUKBSSA-N 498.539 4.193 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cnc3ccc(C)cn13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805648 FCPJGCQYRIMNJV-HHHXNRCGSA-N 494.551 4.498 0 1 JIAF O=S(=O)(c1cc(C(=S)Nc2ccc(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1 1772631579 GNWJALZHGZGSKH-UHFFFAOYSA-N 467.346 4.080 0 1 JIAF C[C@@H](c1cc(-c2c(F)cc(F)cc2F)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772633202 IWYILSFIELHNLZ-WIUDPPPLSA-N 450.367 4.320 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 1857587284 GZQYNRDGSMATOB-VIZSFHNOSA-N 456.435 4.004 0 1 JIAF Cc1nc2ccc(-c3cnn(CC(=O)N(C)C)c3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857595187 KEQHWBPACQMDFK-CQSZACIVSA-N 497.525 4.086 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CNCCN4CCOCC4)C=C3C)o2)cc1 2356300641 KQSXDQKTGSPAMQ-SONWIMMPSA-N 468.642 4.064 0 1 JIAF CC(C)C=CC(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1c1ccccc1 2356542682 BCKFBSQASKVSKD-URORMMCBSA-N 489.616 4.135 0 1 JIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@H]1OC(=O)C=CC(C)=C[C@@H](CO)CCOC(C)=O 2356767010 LCDKUZKKOVUODK-LKCOVVFOSA-N 476.610 4.463 0 1 JIAF CCCCC[C@@H](C[C@@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 2356843075 NBTGLFWBFMGZFX-BJKOFHAPSA-N 488.625 4.039 0 1 JIAF CCCCn1nnnc1[C@H](c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 72139521 DEBNFTBKJBTKQG-JRWCXLMHSA-N 467.621 4.442 0 3 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc(Cl)cc3Cl)=NO2)cc1 13489898 QYKFGYOYCLBODN-FQEVSTJZSA-N 490.368 4.440 0 1 JIAF Cc1c(C)c2c(c(C)c1O)[C@@H](CN(C)CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 13912051 ICIVVTHCJYUIFR-RTWAWAEBSA-N 498.645 4.477 0 1 JIAF CCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27734331 XRCCVNITYUHQDQ-FGZHOGPDSA-N 462.999 4.412 0 1 JIAF COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc(I)c1O 28881890 RKOYYGHRKMDWAJ-UHFFFAOYSA-N 484.403 4.467 0 1 JIAF CCCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21 28954164 GHBSODKXXQMXAV-UHFFFAOYSA-N 488.632 4.265 0 1 JIAF CC(C)[C@H](C(=O)N[C@H](C)CCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 35803548 VDXCFDIKQJORJH-OLIZHGJZSA-N 486.616 4.366 0 1 JIAF biogenic Nc1nccc2cc(N[C@@H]3C(=O)NCc4cccc(c4)NC(=O)CCCOc4ccc3cc4)ccc12 43169694 PZWZIARVTFDAIU-SANMLTNESA-N 481.556 4.398 0 1 JIAF CCN(CC)C(=O)c1ccc([C@]2(c3cccc(C(N)=O)c3)CCCN(Cc3nccs3)C2)cc1 45354116 KUMWGYXMHZMCTE-MHZLTWQESA-N 476.646 4.306 0 1 JIAF CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 58651244 GWQQDXPHZADBHB-SFTDATJTSA-N 496.970 4.164 0 1 JIAF CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3F)cn2)cc1)C(=O)O 72125824 HWQYIUICWPASJH-NRFANRHFSA-N 450.470 4.371 0 1 JIAF CCCCCC(=O)N1C[C@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccccc1 72141302 NPAFYIBJLDOSDY-SDHSZQHLSA-N 476.577 4.091 0 1 JIAF O=C(CSc1nnc(-c2cccc(NC(=S)NCCO)c2)o1)c1ccc(Cl)cc1Cl 73164118 CVFISHPGWLCRQA-UHFFFAOYSA-N 483.402 4.297 0 1 JIAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCc3c(F)cccc3F)c2cc1OC 82129704 IYNXLKGFQIROPG-UHFFFAOYSA-N 492.530 4.259 0 1 JIAF O=C(Nc1ccc(-c2nnc(NCCCCN3CCCOCC3)o2)cc1)c1ccccc1F 84618128 BRMHGLGAVALINE-UHFFFAOYSA-N 453.518 4.042 0 1 JIAF Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl 95585827 AKGBZJSQVQEKFA-UHFFFAOYSA-N 483.909 4.463 0 1 JIAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2ccccc2)CCS1 148736796 BCIFHPGKWPSOHL-VWLOTQADSA-N 454.636 4.450 0 1 JIAF COCCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 299879027 KDPZYJULCIYAFR-APMMZXSISA-N 467.570 4.301 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3cc(Br)c(F)cc3[nH]2)cc1OC 586975580 NMDBDPJXIZNDTC-OAHLLOKOSA-N 459.113 4.292 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(I)cc3[nH]2)cc1 587042192 JIQBJHDEUBHABF-QGZVFWFLSA-N 479.343 4.454 0 1 JIAF Fc1cnc(Br)c2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc12 587117403 CVEUTYOTXLLTDG-UHFFFAOYSA-N 457.023 4.080 0 1 JIAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587198844 SJJGYMRWBCCRHM-UHFFFAOYSA-N 465.517 4.148 0 1 JIAF CC(C)N1CC2CN(C(C)C)CC(C1)C21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335722 IBURZBXXFBWBQU-TZDCIWDUSA-N 452.570 4.309 0 1 JIAF CCCc1c(O)ccc2c1O[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1C)CC2=O 587479504 ZQQIOUCGKIOPID-VGSWGCGISA-N 457.571 4.104 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587580894 JPJXATVVAYKRSM-NVQXNPDNSA-N 472.453 4.052 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(C(=O)O)=C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587735487 URBCWOCSXPWMGH-IPQOISQHSA-N 477.305 4.433 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@]3(C2)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587839000 FLWRQRCDNOUPOF-IVZQSRNASA-N 494.430 4.177 0 1 JIAF O=C([C@@H]1CCC(=O)N1Cc1c(Cl)cccc1Cl)N1C[C@H]2C[C@@H](CN(Cc3ccccc3)C2)C1 653803276 JZFKLOYHHLYZAT-SKPFHBQLSA-N 486.443 4.465 0 1 JIAF COc1cccc([C@]2(c3cc(F)c(F)c(F)c3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n1 962647013 UAZQJBBGKHMXBN-SXOMAYOGSA-N 493.485 4.446 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)C2(CCN(Cc3ncc(C(F)(F)F)cc3Cl)CC2)N1 963239089 ZRWNESOSUVRUIB-FQEVSTJZSA-N 490.913 4.392 0 1 JIAF C[C@@H](C(=O)Nc1cccc(F)c1)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772587908 CPASPXIZSNQBMN-IIBYNOLFSA-N 467.520 4.221 0 1 JIAF COc1ccc(F)c(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)c1 1772593937 URBACWXDDDOVSR-UHFFFAOYSA-N 460.444 4.336 0 1 JIAF CCOC(=O)c1[nH]c(Br)c(-c2ccc(OC)c(OC)c2OC)c1Br 1772605496 JNNUVENRWOUMBZ-UHFFFAOYSA-N 463.122 4.409 0 1 JIAF O=C(Nc1nc(CCCO)c(CCO)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1 1857772008 GQVLIBJWHNDFPR-UHFFFAOYSA-N 479.524 4.486 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@]2(C)C(=O)C[C@]2(C)[C@H](C(C)=O)[C@H](OC(C)=O)C[C@@]32C)C(C)(C)C1=O 2356466692 PQFJWDOZYSYFLY-KUZCMEOWSA-N 486.605 4.012 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356832116 JTTGPCRBDUOCGG-OBTWOGFISA-N 483.715 4.427 0 1 JIAF CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 763306 DRKCSOZKEDSKIU-OAQYLSRUSA-N 481.593 4.213 0 1 JIAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 765550 GYIOVSIXOXDSLG-DEOSSOPVSA-N 495.595 4.219 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4081001 BKEBUXBLSJCIJF-PWWKTKHKSA-N 481.955 4.487 0 1 JIAF CCC/C=C/C[C@@H]1C/C=C/C=C(C)/C=C/C=C\[C@H](O)C[C@@H](O)[C@@H](O)/C=C/C=C/C=C/C(=O)N1 9574887 VMKRIAILWBEBLR-BELBASTGSA-N 453.623 4.378 0 1 JIAF CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O 12358348 AOGHSWJOFVVPJI-UHFFFAOYSA-N 451.567 4.229 0 1 JIAF COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@H]1C 16040423 JNWCNXRSZJBSPY-CYBMUJFWSA-N 471.941 4.183 0 1 JIAF biogenic Cc1noc(C)c1[C@@H](c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 26568008 WBASFZZBTMEKQN-RUZDIDTESA-N 465.561 4.332 0 1 JIAF C[C@@H](C(=O)O)c1cc(CN)ccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23 27758736 ICLHOKJNSAGBSD-RISCZKNCSA-N 469.925 4.225 0 1 JIAF CCCCCCOC(=O)C[C@H](NC(=O)c1ccc(OC)c(OC)c1O)C(=O)OCCCCCC 40565453 KDQFZODZHJSIFA-IBGZPJMESA-N 481.586 4.145 0 1 JIAF CN(C)C(=N)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2C(=O)Nc2ccc(Cl)cn2)cc1 40764393 NGXYWYMNSVGKEN-UHFFFAOYSA-N 493.951 4.144 0 1 JIAF Cc1cccc(C)c1C(=O)N1CCC(N2CC[C@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 40895845 JMJZSLIIHVSDBK-SANMLTNESA-N 459.634 4.421 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cnc3ccccc3c2)n2nccc2N1 40936588 NKALUQZALCAHGA-SANMLTNESA-N 468.536 4.208 0 1 JIAF Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(CN5CCOCC5)cc4)cc23)c1 43178048 SSSYFSSFICDYEI-UHFFFAOYSA-N 470.573 4.277 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CCCCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82075240 KGYBJEANRYXPSU-NRFANRHFSA-N 475.545 4.108 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143402 KMBDCWRMPAHLQG-FXAWDEMLSA-N 468.598 4.468 0 1 JIAF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143762 JZTQWBCRRRFGHE-ZWKOTPCHSA-N 468.598 4.420 0 1 JIAF CCOC(=O)CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 95593792 LWIISLUWKVIQGN-UHFFFAOYSA-N 464.468 4.331 0 1 JIAF NC(=O)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)nn1 95595184 XMQHPCSIAJLXBA-UHFFFAOYSA-N 497.521 4.423 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(CC2CC2)CC1 95661019 CDGTUDWAMCIDFX-VWLOTQADSA-N 491.607 4.259 0 1 JIAF O=C(NCc1ccc(Cl)cc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1 95784423 WIGQWQRXPCEMCG-MHECFPHRSA-N 483.948 4.266 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(Cc2ccccc2)CC1 95865415 ASTNQBCGZOJCOR-AREMUKBSSA-N 496.611 4.295 0 1 JIAF O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 100752414 VJOZJBFMGBVMBJ-WYYVUSADSA-N 468.981 4.493 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)CC(=O)[C@H](CC)[C@H]2c2ccccc2)CC1 103218798 NTTCSHOOCKLAIB-NLJOTIRTSA-N 477.605 4.071 0 1 JIAF CC1(C)c2[nH]nc(Nc3nccc(C(F)(F)F)n3)c2CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1 115984736 WALQJTWGHLZIMZ-UKRRQHHQSA-N 457.460 4.279 0 1 JIAF CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1 169311414 VMXCKZIFERGZDF-UHFFFAOYSA-N 463.582 4.205 0 1 JIAF CCS(=O)(=O)CNc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)OCC/C=C\CN(C)C2 169356870 HZRJYORBAMJSIQ-PLNGDYQASA-N 493.633 4.462 0 1 JIAF CCCCCN(C)C(=O)c1coc([C@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169364976 FYKCCCZUJJEMQA-IEEQIXEPSA-N 454.567 4.458 0 1 JIAF Cc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccco1)CC2 169702425 IOPMHAMLNGUDLI-UHFFFAOYSA-N 497.603 4.112 0 1 JIAF Cc1ccc(-n2nc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)cc2-c2cccc(OC(F)(F)F)c2)cc1 169707169 IMGDZBMAYKMDRO-KDOFPFPSSA-N 458.440 4.067 0 1 JIAF CCOc1ccccc1C(=O)Nc1ncccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1 199852607 AESAYYDMRAGIAF-UHFFFAOYSA-N 493.463 4.278 0 1 JIAF CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3F)CC1)CC2 299845425 GABAKKAKKXWMMF-LBULQRRMSA-N 498.664 4.408 0 1 JIAF CCOc1ccccc1NC(=O)c1c(NCCO)cc(-c2cccc(Br)c2)oc1=O 473154338 GKBILDYMUDPCCB-UHFFFAOYSA-N 473.323 4.125 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C/c5ccccc5C(=O)O)[nH]c4c3)cc2)CC1 586879671 MLKFULTVWHSPDK-UKTHLTGXSA-N 495.583 4.431 0 1 JIAF COC(=O)C[C@]1(c2ccc(C(=O)OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354093 TYWHRLWNBWZHCD-ZEQKJWHPSA-N 464.445 4.135 0 1 JIAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587613529 PNEMBTNVKUDPBT-KBMIEXCESA-N 459.527 4.686 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3n[nH]c(C)c3Br)c(=O)c3ccccc23)cc1OCC 587668424 AHNFMZWUDWVKIE-UHFFFAOYSA-N 497.349 4.343 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C[C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587758788 DPJMNFUYAURGRO-MFLXSWDHSA-N 457.384 4.364 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587839703 IBMBQVWIWBDDGZ-LHSJRXKWSA-N 469.420 4.464 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccccc1S(=O)(=O)N1CCOCC1 587858754 BAWXBZMPCQFXIR-UHFFFAOYSA-N 482.389 4.266 0 1 JIAF C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N12 962665927 LPTRWUJLERZVKB-OJTSAMLISA-N 453.583 4.196 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cc(Br)cnc1Cl 963151274 STPHXYODCPOIGP-VXGBXAGGSA-N 474.764 4.290 0 1 JIAF CN1CCN(Cc2ccccc2[C@]2(C3CC3)c3cccc(Br)c3CCN2C)CC1 963289653 QAYNCODXKHTWJN-RUZDIDTESA-N 454.456 4.338 0 1 JIAF C[C@H](c1ccccc1)N1CCc2sc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2C1 1857569593 SSFAJXRFMUPXKH-NLFFAJNJSA-N 475.658 4.016 0 1 JIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3-c3ccccc3)sc2n1 1857584237 YFIUELXOLASMFJ-UHFFFAOYSA-N 471.630 4.236 0 1 JIAF Cc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1857585540 MVSHCHXKHJQNSQ-UHFFFAOYSA-N 452.606 4.374 0 1 JIAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@@H]2OC)cc1 2356596258 CVWJKBJRSZXDIW-YGPDHOBYSA-N 467.562 4.212 0 1 JIAF COC(=O)[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC=C2c3c(ccc(C)c3C)CC[C@]21CO 2356743461 FAAVLTKJIGJQGQ-RBOISZRZSA-N 482.661 4.359 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@H](C)[C@@H](O)CCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(CO)CC[C@H](O)C[C@]12O 2356806062 ZZWDFWPXFUBOGD-ZXEQWIIXSA-N 494.713 4.068 0 1 JIAF COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@H]3COC(=O)NC2CCCCC2)n(C)n1 2356822540 FWQNKMVPHSLMSP-VCOUNFBDSA-N 452.599 4.332 0 1 JIAF O=C(CCc1ccccc1)N[C@H]1[C@@H](O)CCC[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 96018500 JURRFYJCPKQAHW-MDZVADFISA-N 454.570 4.134 0 3 JIAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2OC)c(OC)c1 773123 JWRTUWABPDMCOR-BDYUSTAISA-N 489.572 4.187 0 1 JIAF CC1(C)C[C@H](C(=O)N2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)CCO1 12030544 BKYYMMLEPAZSDU-JOCHJYFZSA-N 479.621 4.051 0 1 JIAF CCCCc1nc2ccc([S@](C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28756892 KOXXHVYQDSXXFO-PSXMRANNSA-N 498.612 4.372 0 1 JIAF Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)n1 36161683 CGBPIPCJBPSCOI-LLVKDONJSA-N 494.420 4.379 0 1 JIAF COc1ccc(CNCc2ccc(F)cc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)cc1 45227570 TWMPDGKKEPKUPM-UHFFFAOYSA-N 497.636 4.165 0 1 JIAF N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccc(-c4ccccc4)cc23)CC1 64539962 CEDTYXKBYYSJLX-XMMPIXPASA-N 471.992 4.169 0 1 JIAF Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1CCCNc1ccnc2cc(Cl)ccc12 95592402 VSXYKAJZZBYAFU-UHFFFAOYSA-N 460.925 4.020 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(Cc2cc(-c3ccccc3)on2)CC1 95601239 HCLVZZGDPKTERY-QHCPKHFHSA-N 472.589 4.012 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@@H]1C 95688912 XXTDQFHOFKGJNQ-PONJGIIJSA-N 474.989 4.078 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95702028 LQRKOFBSTLXPSB-UYXZNNOOSA-N 495.570 4.379 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@]3(C)CCCc4ccccc43)C(F)(F)F)cc12 101624902 BMVXBVREUULMTM-XZOQPEGZSA-N 460.452 4.413 0 1 JIAF COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(Cl)c4)n2)S(=O)(=O)CCC3)cc1F 103260004 UITRSAUDHXXCSG-UHFFFAOYSA-N 491.928 4.035 0 1 JIAF COc1cc(Br)c([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)cc1OC 103539658 CZKNSMOVVSUHGF-NRFANRHFSA-N 491.382 4.133 0 1 JIAF CCn1nccc1[C@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1 117515092 GVMSUJSBSQRWGH-AWEZNQCLSA-N 472.471 4.127 0 1 JIAF CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](O)[C@H](N)C3)n2)c1F 140545185 UPYHXTVTHXTKNF-NFCWVMPKSA-N 466.532 4.438 0 1 JIAF CC(C)c1ccc2c(c1C(=O)C[C@@H](C(=O)NC1CCCCC1)N1CCN(C)CC1)CCCC2 169340230 UKZOSEKHJAUGJV-VWLOTQADSA-N 453.671 4.327 0 1 JIAF CCc1nn(Cc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c(CC)c1CC(=O)O 169704030 XFWQEXFAYWGWSQ-UHFFFAOYSA-N 475.998 4.446 0 1 JIAF Cc1noc(NS(=O)(=O)c2ccsc2[C@@H](Cc2ccc3c(c2)OCO3)N=O)c1Cl 169715244 UHWSBKQVRQYUKF-LLVKDONJSA-N 455.901 4.278 0 1 JIAF CCOC(=O)C1CCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CC1 202388262 HULVFUOUBDMOIO-HXUWFJFHSA-N 498.534 4.156 0 1 JIAF O=C(NCCNc1ncc(-c2nnc(CO)o2)cc1Cl)Nc1ccc(C(F)(F)F)c(Cl)c1 205057336 DLSVLKBSEOUGEE-UHFFFAOYSA-N 491.257 4.183 0 1 JIAF Cn1cc2c3c(c[nH]c(=O)c31)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2 221071503 ATAIPKPFGSBXMK-UHFFFAOYSA-N 455.486 4.008 0 1 JIAF CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@H](C)[C@@H](C(=O)OC)C(O)=C32)cc1OC 299886922 YAOSDEJVIOIVEI-UPNLOYSTSA-N 471.550 4.499 0 1 JIAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)C(C)C 586933706 WMPJPJKMVFXAIH-HXUWFJFHSA-N 499.058 4.434 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cnc(Cl)[nH]c-2n1 586997637 VGKXESUCWMJFAT-CYBMUJFWSA-N 466.767 4.399 0 1 JIAF Clc1ncc(I)c2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587042339 SIEHFRNTPHVTMC-RYUDHWBXSA-N 456.740 4.162 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c12 587165877 ODJGTGZOFZHZJS-UHFFFAOYSA-N 490.564 4.290 0 1 JIAF CCOC(=O)[C@]1(c2c(C)nc3ccccn23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341499 WYRXWWOJGQUAID-NVQXNPDNSA-N 460.461 4.305 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1ccc(C(=O)O)cc1)(c1cc(C(=O)O)ccc1C(=O)O)CC2=O 587489041 MGXYTOAKLWRQJB-MHZLTWQESA-N 490.464 4.348 0 1 JIAF Cc1ccc2nc(N3CCCCC3)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1 587591961 XNXKURKDWANVRB-NVQXNPDNSA-N 483.524 4.402 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2ccccc2nc1N1CCOCC1 587594691 NPJBSUFQKBLVQQ-OZXSUGGESA-N 454.482 4.480 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(N)c(N)c12 587748877 ZDNOHMKOCPVWRB-RULNZOCKSA-N 452.327 4.123 0 1 JIAF CC[C@@]1(c2ccc(OCC(=O)O)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587792379 KRBIVZDNGKSENV-GTJPDFRWSA-N 452.320 4.248 0 1 JIAF C[C@H]1CCc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N1C(=O)c1ccc(O)cc1O 653663522 JEULTWLFDMZUPQ-INIZCTEOSA-N 470.529 4.228 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC[C@@H](C)NC(=O)OC)ncc3c2)c1F 653694206 MJKJTOBDFGGWCD-CQSZACIVSA-N 492.548 4.488 0 1 JIAF O=S(=O)(c1cccs1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 653784918 YZYIYQMLWCJONZ-UHFFFAOYSA-N 463.600 4.309 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3nc(-c4ccc5c(c4)OCCO5)cs3)N12 962675720 YBQQDBMKVJXZFQ-NVQXNPDNSA-N 473.554 4.318 0 1 JIAF O=C([C@H]1Cc2ccccc2[C@]2(CCc3cc(I)ccc32)N1)C(F)(F)F 962707087 HSMDSEJRMREFPL-AEFFLSMTSA-N 457.233 4.127 0 1 JIAF Cc1[nH]c(C)c([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1Br 963138887 IORXJMOXVRUDPT-BXUZGUMPSA-N 456.362 4.186 0 1 JIAF CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O 1857765192 YVDMJYYTSWCFNG-UHFFFAOYSA-N 474.517 4.254 0 1 JIAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1O[C@H]1C[C@@H](N)C1)n([C@@H](C)c1ccccn1)c(=O)n3C 1911577262 SJZSANRUEJZJLR-RYQLBKOJSA-N 484.560 4.033 0 1 JIAF CCCCCC=CC=CC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 2356451943 XMXZQPNIMGCMHC-AUHHKZISSA-N 498.660 4.059 0 1 JIAF CC=C(C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(C)(C)[C@@H]2CC[C@H](C)C3=C(C2)[C@@H](C)CC3)O[C@@H](C)[C@H]1O 2356471382 VFGJKAXBDKAONV-HFFJTNCDSA-N 450.616 4.289 0 1 JIAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NCC2CCCCC2)C[C@H]1O 2356595238 YOTAAWFLTAJULQ-CWBXHPNXSA-N 463.544 4.233 0 1 JIAF CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NC3CCCC3)C[C@@H]2C(C)C)cc1 2356643177 JSNJPQCKFDDBQW-STWLZBDKSA-N 489.682 4.227 0 1 JIAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4ccc(O)cc4)OC[C@H]23)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]2CO 2356684563 RTNCSBDPDVORAW-BWLCZPDMSA-N 476.525 4.391 0 1 JIAF CC(=O)O[C@](C)(CO)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@H](O)CC[C@@H]4[C@@H]3CC[C@]12C 2356805110 ZPKOSITZIQPGAL-XDGGMPTFSA-N 494.713 4.068 0 1 JIAF CCCc1cn(-c2ccc3c(c2)[C@@]2(CC(=O)N(C)[C@H]2c2ccccc2)C(=O)N3CC(C)C)nn1 203470399 VGZFGYZQEIUOGR-AHKZPQOWSA-N 457.578 4.064 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCN(CC)CC 4152519 VHKOQLSFVFVPIA-JTHBVZDNSA-N 461.965 4.428 0 1 JIAF COc1cc([C@@H]2SC(N)=Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc(OC)c1OC 5852599 VEHDNVUNMNHFLO-IBGZPJMESA-N 472.954 4.342 0 1 JIAF COc1c(O)ccc([C@@H]2COc3cc(Oc4cc(O)c5c(=O)ccoc5c4)cc(O)c3C2=O)c1OC 13461409 IPGYPGGXLJIVMD-HNNXBMFYSA-N 492.436 4.078 0 1 JIAF biogenic CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)cc21 14954311 KODFUVBIVXFWPF-UHFFFAOYSA-N 484.520 4.194 0 1 JIAF CCOC(=O)/C=C1\[C@H]2C3CCC(CC3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27206915 KPNWBZUJTFCPJL-XGDJGPMMSA-N 483.572 4.375 0 1 JIAF CC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F 34986737 PSEZNNGURCJZNE-NRFANRHFSA-N 460.481 4.467 0 1 JIAF O=C(Cc1cccs1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12 45290726 AZLDXOUTWIDEOW-UHFFFAOYSA-N 469.530 4.219 0 1 JIAF NC(=O)c1c(-c2ccc(NC(=O)c3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N 45336653 ZDIQSHWLRJWUQN-UHFFFAOYSA-N 460.440 4.124 0 1 JIAF CN(C)C(=O)C(=O)c1c[nH]c2cc(Cl)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12 45368142 PNFZLLPFTLFKKB-UHFFFAOYSA-N 469.944 4.326 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)OCC(=O)OCCCC)co2)cc1 82088040 YXJPVYAKUUCARO-GOSISDBHSA-N 474.554 4.306 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1Br 82192818 TUDXHXMDDLVGQP-BPUSCYKRSA-N 471.395 4.218 0 1 JIAF CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1 95587516 BKEBLAGWTLOSMB-UHFFFAOYSA-N 468.048 4.051 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCC1)[C@H](C)CO2 95693925 VSOIFNIWZGPCNV-FHAGJXEFSA-N 473.658 4.421 0 1 JIAF CCNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 96174555 UJKHYWAOJNKUFU-UHFFFAOYSA-N 450.927 4.007 0 1 JIAF Cc1ccc(NC(=O)N2CCC(c3cc(C)nn3-c3ccc(S(C)(=O)=O)cc3)CC2)cc1 96934834 UXCWTGTVDAGSPK-UHFFFAOYSA-N 452.580 4.304 0 1 JIAF CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)N[C@@H]4C[C@]3(C)Oc3ccc(Cl)cc34)c2)CC1 101379574 DTQOWGJAXOYDTN-NLFFAJNJSA-N 498.967 4.024 0 1 JIAF O[C@H]1CC[C@H](Nc2cc(-c3cnc(Cl)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1 115456038 SZNFKBXAVWZDFT-GASCZTMLSA-N 452.386 4.399 0 1 JIAF C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccc(Cl)cc2)nc(SCc2ccccc2)n1 143513246 TUZMICWGRDDLHJ-CQSZACIVSA-N 465.000 4.016 0 1 JIAF CCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1 145558645 CCBANKMBKOBFCH-IFXJQAMLSA-N 453.520 4.078 0 1 JIAF O=C(NC[C@H]1NCCc2ccccc21)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 169339409 ZCHYMOABIZKVSI-QGZVFWFLSA-N 462.390 4.186 0 1 JIAF CCOc1cccnc1Nc1ccc2c(c1)[C@@]1(CCOC(N)=N1)c1cc(OC)cc(F)c1O2 222052219 SDQYMEUFNUKCHL-DEOSSOPVSA-N 450.470 4.456 0 1 JIAF Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)NS(=O)(=O)C(F)(F)F)cc2)n1 299822897 PUVZWFXCBRSJRM-UHFFFAOYSA-N 467.494 4.324 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nc(C(F)(F)F)ncc5[nH]4)[nH]c23)cc1 586952745 GZYDWVXWQZKSHB-UHFFFAOYSA-N 488.451 4.329 0 1 JIAF CCS(=O)(=O)c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586966736 QVZXMWOPGVLMPD-UHFFFAOYSA-N 453.593 4.166 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4cccc5c4c(c3C[C@H]2CN1C(=O)OC)-c1ccccc1C5=O 587106002 JPWRVEHSPCDDNH-KXNSMUHISA-N 470.525 4.181 0 1 JIAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587128201 ILZFHJDAJPVWID-UHFFFAOYSA-N 475.868 4.059 0 1 JIAF O=C(O)c1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 587179476 WIBJZHFKEHWDBD-UHFFFAOYSA-N 490.038 4.137 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)N4CCc5ccccc54)c(OC)c1)[C@@H](C2)C3=O 587443954 NLOROIGNHFYZIG-MMTVBGGISA-N 471.509 4.161 0 1 JIAF COC(=O)[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587518237 DDMJNCPWJWJBNC-MBEBEXRASA-N 455.551 4.230 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@]12CC(=O)c1ccc4c(c1O2)CCCC4)OCC(C)(C)CO3 587535637 MQTHIYKAIIDOBJ-CWQLACDYSA-N 454.563 4.258 0 1 JIAF O=C1c2cccc(O)c2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc(O)c21 587608522 LFVLFLKQXPOZFS-HOFKKMOUSA-N 452.418 4.253 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cc3ccccc3o2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587614861 DHADWFMDKIWFBA-ATIYNZHBSA-N 458.422 4.128 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)F)(c2ccc3c(c2)OCO3)N1 587715530 CDBKNQVJUZLIGR-FVINQWEUSA-N 456.258 4.319 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2CN(C(=O)OCc3ccccc3)CCO2)N1 587765050 BKYDSZOYFUJJBG-YCASGBEESA-N 477.374 4.375 0 1 JIAF COc1c(Cc2ccccc2)cc(O)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 587944675 FWKBKKRZWRDJCM-UHFFFAOYSA-N 450.495 4.252 0 1 JIAF CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2NC(=O)OCc2ccccc2)CC1 653721403 MUNCZXCTDJVHER-LOSJGSFVSA-N 499.615 4.254 0 1 JIAF CCOC(=O)CC[C@@]1(c2cc(OC)c(OC)cc2OC)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962565689 IGOPYTRXWHRRTK-SOKVYYICSA-N 487.593 4.193 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3nc(-c4ccc5c(c4)OCCO5)cs3)N12 962675715 YBQQDBMKVJXZFQ-GJZUVCINSA-N 473.554 4.318 0 1 JIAF COc1ccc2c(c1)[C@@H](c1cn(COC(=O)C(C)(C)C)nn1)N(Cc1ccc(F)cc1)CC2 963300984 JSANBPIEJCCANY-QHCPKHFHSA-N 452.530 4.120 0 1 JIAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Cl)c2)c(F)c1 1772586729 NCROBDALIURXFH-OAQYLSRUSA-N 488.922 4.015 0 1 JIAF Cc1n[nH]c(=Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)s1 1857545853 GKQIAYLHELLDNZ-UHFFFAOYSA-N 453.572 4.199 0 1 JIAF O[C@@](Cn1cncn1)(Cn1cnc(SCc2ccc(Cl)c(Cl)c2)n1)c1ccc(F)cc1F 1857560823 GDUGYOASQFOXQY-FQEVSTJZSA-N 497.358 4.335 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](CCc1ccccc1)N1CCC(n2c(O)nc3ccccc32)CC1 72134240 GVTJYFHDHNMNHI-HSZRJFAPSA-N 459.598 4.494 0 3 JIAF CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nc3nnc(C)c-3c2N)cc1 101691318 QQXHWSOXFCITTG-UHFFFAOYSA-N 462.579 4.350 0 3 JIAF O=C(NCc1ccco1)C1=CC2=N[C@@H](c3ccc(Cl)c(Cl)c3)C[C@H](C(F)(F)F)N2N1 104010603 QOEPMOZQEWIRNU-GDBMZVCRSA-N 459.255 4.381 0 3 JIAF CNC(=S)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2486603 HANWVDVZILLDHW-NRFANRHFSA-N 455.624 4.062 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4043939 DGHBSXOIVXAIIQ-XTEPFMGCSA-N 486.616 4.496 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H](C)CN(C)C 4055025 SXJMXTSMJLEUSD-XFPJRNFQSA-N 494.817 4.269 0 1 JIAF CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCN(Cc1ccc3ccccc3c1)CC2 12025958 LAKUFKQAHLLOCT-RUZDIDTESA-N 454.578 4.012 0 1 JIAF COc1ccc([C@]2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2ccccc2)cc1C 13761552 PSZTVHNFWZCDLF-MHZLTWQESA-N 460.482 4.139 0 1 JIAF COc1cc(OC)c2c(c1)c(C(=O)N[C@H]1C(C)(C)[C@H]3CC[C@]1(C)C3)c(C)n2CCN1CCOCC1 26484725 BMYHCXBZNSSQFT-BJHZDCIISA-N 483.653 4.244 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccc(F)cc4)CC(=O)N23)c1 26772153 DFYSEPMXUCYDJQ-NAKRPHOHSA-N 483.543 4.243 0 1 JIAF biogenic CC(=O)c1cccc(CC[C@@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)c1 26826750 ZJBRPBQQCPFKLF-FHEUUYAHSA-N 472.622 4.165 0 1 JIAF COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O)ccc1OCCCOc1cccc2ccc(C)nc12 28706668 WXAAPDYIRQFELZ-DEOSSOPVSA-N 477.517 4.112 0 1 JIAF O=C(NCCc1cccc(Cl)c1Cl)c1ccc(N2CCN(c3ccncc3)CC2)nc1 45167684 FQBVVXKGBNINML-UHFFFAOYSA-N 456.377 4.083 0 1 JIAF CS(=O)(=O)c1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1 45335964 CCSBSLCFIWORGS-UHFFFAOYSA-N 457.379 4.150 0 1 JIAF COc1ccc2c(c1)C[C@@H](c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2 66097299 JEXVNHNEIQQZLW-GOSISDBHSA-N 461.591 4.401 0 1 JIAF CCc1cc(=O)c2ccc(OCc3ccncc3)c(COC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 72116920 BDZSPYRYUJLFBY-IZLXSDGUSA-N 491.540 4.495 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1 72178475 HBRXCEFLDPQJOR-GOSISDBHSA-N 462.934 4.479 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2ccc3ccccc3c2)n1 82080938 MOZHUAZKUKCJLO-SANMLTNESA-N 496.611 4.438 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1c(OC(=S)n3ccnc3)c(OC)cc3ccnc(c13)CC2 84670540 WEYYLPXFIRPENH-UHFFFAOYSA-N 477.542 4.443 0 1 JIAF Cc1nnc(N2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)s1 100286635 AVNUEWMWXGGACZ-WOJBJXKFSA-N 459.483 4.388 0 1 JIAF Cn1c(N2CCO[C@@H](c3ccc(NC4CCCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113088975 NSFVBDJMRYLSHI-XMMPIXPASA-N 463.557 4.304 0 1 JIAF CONC(=O)c1ccc(C)c(Nc2nc(NC[C@@H]3CCC[C@@H](CN)C3)nc(N[C@H](C)C(C)(C)C)n2)c1 114534722 LIOSOHYHQPDMTM-GUDVDZBRSA-N 498.676 4.238 0 1 JIAF CC1(C)CC=C(c2cc(C3(N4CCNCC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146863463 VLNIEYNECZYJGW-UHFFFAOYSA-N 488.636 4.038 0 1 JIAF CC(C)CN(Cc1ccc(-c2ccc(CC(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1 169345273 RYOODXLRWUTRMB-UHFFFAOYSA-N 450.604 4.369 0 1 JIAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCC2CCNCC2)cc1Cl 199938582 RAHQJHPEIGTWAB-UHFFFAOYSA-N 459.443 4.467 0 1 JIAF Cc1cc(-c2n[nH]c3cc(NC(=O)Nc4ccc(NCCc5ccccc5)nn4)ncc23)ccn1 205448910 FMVRPAWMELZEIS-UHFFFAOYSA-N 465.521 4.417 0 1 JIAF CN(C[C@@H]1CCCO1)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207245250 APHVNLHHZIVXOW-HIFRSBDPSA-N 495.630 4.080 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C 253916064 UWNQSONNONTGTF-FHBQPQRTSA-N 486.605 4.336 0 1 JIAF O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4occc34)CC2)CC1 261111465 IDLCGPWMKHMBHA-PMVMPFDFSA-N 454.611 4.483 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 299850484 TVNLAWCTCXPKQY-VJSLSRCTSA-N 489.697 4.469 0 1 JIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(Br)cnc3[nH]2)CC1 586955382 WSRHGDDQAPHGCW-UHFFFAOYSA-N 471.380 4.442 0 1 JIAF CCOC(=O)C(C(=O)OCC)c1nc2ccc(O)c3c2c(c1CC(F)(F)F)-c1ccccc1C3=O 586987103 SFYJMSISCYTXFT-UHFFFAOYSA-N 487.430 4.466 0 1 JIAF CC[C@H](c1nc2c(Br)cnc(Cl)c2[nH]1)n1cc(I)c(C)n1 587185339 LBMZVUDFHGMIJT-SECBINFHSA-N 480.535 4.483 0 1 JIAF Nc1cccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1C(=O)O 587248289 LRAXOSBRTSHYJT-UHFFFAOYSA-N 476.436 4.330 0 1 JIAF C[C@]1([C@@H]2C=C(C(=O)O)NN2c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336104 IZTAYWSHAAOLNO-JCYRPKCISA-N 460.461 4.011 0 1 JIAF CC(C)(C)OC(=O)N1CC(O[C@@H]2CC[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)C1 587336813 ADCCSTUOUXOZQD-DRLORSAXSA-N 469.509 4.427 0 1 JIAF COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)[C@@H](c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2 587440571 PACOYBVPGLXPIZ-ZLBFHPJRSA-N 461.558 4.040 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587762124 DJSONIQPKDJPHR-LRTDBIEQSA-N 474.330 4.231 0 1 JIAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587770532 QSGZJXJDPAGBHN-IATAILRESA-N 485.394 4.280 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 587865267 ZWWBUCADOPWDBO-UHFFFAOYSA-N 474.414 4.469 0 1 JIAF CN(CCN(C)C(=O)c1cn(-c2cccc(N)c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O 653799974 PVBAGIVEJCTKCJ-UHFFFAOYSA-N 494.551 4.163 0 1 JIAF CC(C)(C)OC(=O)NCCc1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962637060 KHKSXVIWTOCIDD-QDPGVEIFSA-N 475.589 4.490 0 1 JIAF CC(=O)OC[C@@]1(c2ccc(F)cc2F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192859 PKWPVTOGORTIKD-HKUYNNGSSA-N 463.786 4.043 0 1 JIAF CC1(C)CC(=O)C(C[C@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)C(=O)C1 963448236 NAMFCZXCOYIHSA-PZGXJGMVSA-N 486.568 4.499 0 1 JIAF C[C@@H](N[C@H]1CCN(c2ccc(C(=O)N[C@H](CCCCN)C(=O)O)cc2)C1)c1cccc2ccccc12 1772594324 VMHMNFDZZDGSOC-PCGJDWNTSA-N 488.632 4.081 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CCC(O)CC3)cc21 1857596025 LPYVCRAUJKJWEM-UHFFFAOYSA-N 469.585 4.374 0 1 JIAF CCCCCC=CC=CC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 2356451944 XMXZQPNIMGCMHC-QMICNKEMSA-N 498.660 4.059 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(C)=O)CC(C)(C)O2 770645 TVFJCTUGBJYNSJ-OFNKIYASSA-N 456.558 4.020 0 1 JIAF Cc1noc2c(-c3ccccc3)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12 1491937 NKYYDZOPTBYOLZ-UHFFFAOYSA-N 463.969 4.226 0 1 JIAF O=C(CCN1CCN(c2ccccc2)CC1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccnc1 1622986 YPDZCOXYCXOQOH-GDLZYMKVSA-N 465.601 4.249 0 1 JIAF Cc1cccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)c1 3648371 NVYHWLBQRJOGQW-UHFFFAOYSA-N 450.541 4.301 0 1 JIAF Cc1nnc(N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c2nn(-c3ccccc3)c(C)c12 20564729 NHULCHNLYMONED-KRWDZBQOSA-N 461.957 4.336 0 1 JIAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CNCCOc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2 25966191 REZLHJHWHCIPJL-GXKYMGBSSA-N 482.602 4.394 0 1 JIAF C[C@@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(CC(=O)O)cs1)C(=O)O 29306825 USRVCHASWVOZKU-KXBFYZLASA-N 452.532 4.345 0 1 JIAF CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C(=O)CC12CCCC2 36222643 UPFPNGZNCQRTJY-JCMHNJIXSA-N 457.534 4.273 0 1 JIAF Cc1cc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@@H]1CCN(C)C1 40933987 XZXBMHKXPUBQEP-VQTJNVASSA-N 462.421 4.389 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccccn4)cc3)CC2)c2ccccc21 40956601 OUTQPTSVFAZOIX-UHFFFAOYSA-N 462.575 4.094 0 1 JIAF CN1C(=O)CC[C@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O 40957701 MHGJZCNJQULIDE-DEOSSOPVSA-N 455.396 4.378 0 1 JIAF CCN(c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2cc(OC)c(OC)cc12)C(C)C 49113819 JJWRFXAQURDITP-UHFFFAOYSA-N 489.985 4.016 0 1 JIAF CC[C@H](c1nc2ccoc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 72119843 FKLCYYODCNYXKB-HSZRJFAPSA-N 458.562 4.289 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H]3CCCC[C@H]3C)cnn2-c2ccccc2)cc1 73163878 AYPVPRGQTUGNOF-XMSQKQJNSA-N 452.580 4.290 0 1 JIAF CC(C)(C)Cc1nc2c(NCCc3ccccc3F)ncnc2n1CCCN1CCCC1=O 82181049 TUKLJMUHZUSRLC-UHFFFAOYSA-N 452.578 4.221 0 1 JIAF CC[C@H](O)COc1cc(O)cc2oc(-c3ccc(O)c(Cc4cccc(O)c4)c3)c(O)c(=O)c12 85569420 IPFXGLZTGNPXCP-KRWDZBQOSA-N 464.470 4.023 0 1 JIAF biogenic,in-vitro O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nnc(S)n1-c1ccc(Cl)cc1 95596968 LPOVLIKLMYDFKP-UHFFFAOYSA-N 475.961 4.205 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95679486 ACRGJWSVOQWLOA-UDCNLSRBSA-N 497.611 4.180 0 1 JIAF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@H](NC(=O)c5ccccc5)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 138112411 AXDCYYBJKVWQML-UWGXVUJWSA-N 482.709 4.336 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O 148904023 GXFKYAQDKJGESG-XZVLIDTCSA-N 488.709 4.262 0 1 JIAF COc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1 169312039 BISVZTYUPYFEEG-UHFFFAOYSA-N 478.480 4.360 0 1 JIAF CN(C)CCCN1C(=O)[C@@H](CCCCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169317055 SUPUKIJDTBOMRQ-SANMLTNESA-N 476.665 4.166 0 1 JIAF COC(=O)c1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2OC)cc1C(F)(F)F 169724461 MYEAVXXBWIRSGX-UHFFFAOYSA-N 455.410 4.339 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@H]3C[C@@H]3c3ccc4ncccc4n3)nc(C)n2)cc1OC 205274982 NUNCDXUDPDPBNU-PMACEKPBSA-N 493.571 4.496 0 1 JIAF Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 205729077 NXKKMKFXDGFXEV-UHFFFAOYSA-N 459.951 4.117 0 1 JIAF COc1ccc([C@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@@H]2O)C=CC(C)(C)O4)cc1O 206350193 ZAUNYTCHIUNCDT-XZOQPEGZSA-N 452.503 4.477 0 1 JIAF CN(C)C(=O)O[C@H]1C(=O)N(C)c2ccc(Cl)cc2[C@]2(c3ccccc3)N1C2(Cl)Cl 254076728 KKJMOKLDOLBGQK-YIKZKOFHSA-N 454.741 4.031 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 586936435 MWZYELUPLQKNFG-IBGZPJMESA-N 475.636 4.058 0 1 JIAF O=C1C[C@@H](Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c2c(Br)cccc2O1 587004290 SORDPBFZFAODEP-SECBINFHSA-N 489.269 4.254 0 1 JIAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587043900 XAECAYYSSDGIRT-AWEZNQCLSA-N 461.874 4.165 0 1 JIAF O=S(=O)(c1ccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2c1)N1CCOCC1 587067889 TVRKHZRSUCZCMB-UHFFFAOYSA-N 483.977 4.064 0 1 JIAF O=C(NC1(c2nc3cnncc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587238201 VXMXVKVJVHFZDZ-UHFFFAOYSA-N 497.555 4.404 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccc(O)cc4OC(=O)[C@@H]1[C@@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587453531 PACGEMOINZXNEM-NCIXCNSDSA-N 484.504 4.342 0 1 JIAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1C 587581086 KAJXYKYLBSTCJB-YBGOQADZSA-N 493.560 4.148 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC[C@H](N1C(=O)c3ccccc3C1=O)C2 587583540 SSDNLAOGVFNFQK-UWYNZWELSA-N 455.466 4.331 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)COC1(C)C 587585576 DRIZCKCELWJXRM-YSSFQJQWSA-N 455.507 4.485 0 1 JIAF C[C@@H]1CN(c2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)S(=O)(=O)C1 587613636 OJNQCBWELCBGPC-QOFFVNHYSA-N 465.527 4.055 0 1 JIAF CC1(C)OC[C@H]([C@H](OCc2ccccc2)[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)O1 587617956 RWBIIMWNLVDDQM-HRHCJDDBSA-N 462.498 4.459 0 1 JIAF COCCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(Br)cc21 587680594 HZMDGVRFFJIYSR-PRWKNARSSA-N 498.190 4.122 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587743744 PNZWOGPKMADNFC-NPMABZOXSA-N 490.373 4.284 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc2ccnn2C)N1 587755515 AOVKWXWYERVTLV-IAMHBRQHSA-N 481.410 4.281 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(=O)NC3CC3)c3ccccc23)N1 587758134 PTLJQKFFCVPJGM-ZAMGYDSWSA-N 456.359 4.445 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 587839449 HAAIJXKQLVJPOC-SPLOXXLWSA-N 463.372 4.424 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(N3CCC(O)CC3)nc2Cl)N1 587852821 NEZCHPAUBOMPQF-VFZGTOFNSA-N 460.800 4.283 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 587868935 WSJRRRRQVIDEJJ-UHFFFAOYSA-N 474.317 4.150 0 1 JIAF C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962665930 LPTRWUJLERZVKB-PLZPTFKGSA-N 453.583 4.196 0 1 JIAF O=C(NC1CCC2(CC1)N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12)OCc1ccccc1 962974650 KWFUAUPMAXBVFJ-NABQHUIHSA-N 464.896 4.281 0 1 JIAF COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc([C@H](OC)[C@H]3CCOC3)c(Cl)c2C1=O 1772573358 AZFROWZIMGUVBM-YEJXKQKISA-N 481.376 4.334 0 1 JIAF CC(=O)N1CCc2nc(NC(C)C)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2C1 1772636593 HUXMBOZHWUYKBH-JOCHJYFZSA-N 461.532 4.407 0 1 JIAF COc1cccc(Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c1N 1857606765 FYCTVRANEFGXRL-CHHVJCJISA-N 451.298 4.204 0 1 JIAF COc1c(C)c(OC[C@@H]2[C@](C)(O)CC[C@@H]3C(C)(C)CCC[C@]32C)c2c(c1C(=O)O)[C@@H](O)OC2=O 2356325128 VXXREXCZEJDFCH-JJCITLTESA-N 476.566 4.236 0 1 JIAF COc1cc(Cc2cccc(O)c2)c2c(c1)[C@H](O)[C@H]([C@H]1COc3ccc4c(c3[C@H]1O)CCCO4)CO2 2356370379 PFTQIYYJGQWSMC-NPLHHVMXSA-N 490.552 4.101 0 1 JIAF C[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H]5C[C@H]([C@H](O)C(C)(C)O)O[C@@H]5O)CC[C@@]4(C)C3=CC[C@H]12 2356774908 FXRXBTQDNFBLLF-GXTSZRHISA-N 476.698 4.418 0 1 JIAF COc1cc(OC)c2c(C)cc(=O)oc2c1[C@H](CCN1CCOCC1)c1ccc(N(C)C)cc1 13661162 PAJCYKYACUVGCG-OAQYLSRUSA-N 466.578 4.039 0 3 JIAF COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1 13661376 BYBQRMCYKJKDEW-HXUWFJFHSA-N 451.519 4.353 0 3 JIAF COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N(C)C)cc1OC 769187 QZBIGGRXTWEOJV-MJGOQNOKSA-N 467.747 4.300 0 1 JIAF CCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccccc1CSc1nc2nc(C)cc(C)n2n1 3408166 GOIHTGFBPWKWET-FQEVSTJZSA-N 489.601 4.336 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4041100 BYXUGPMFIJFDEB-JTHBVZDNSA-N 460.981 4.095 0 1 JIAF O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2ncccc2c1 13612795 WBMQKMDTFIQTMC-UHFFFAOYSA-N 450.926 4.448 0 1 JIAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3C=Cc3ccccc32)CC1 13766196 HBBDFTMFTGYXBM-ONHYFPECSA-N 457.618 4.317 0 1 JIAF CCO/C(O)=C1\C(COCCN(C)C)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc2ccccc12 29414013 SVRPGADJVYLSRW-NOGAPMQYSA-N 452.551 4.209 0 1 JIAF Cc1c(NC(=O)NC(=O)c2c(F)cccc2F)ccc(S(=O)(=O)C(F)(F)C(F)F)c1C 31500267 ZIRFOZRMJYOTIO-UHFFFAOYSA-N 468.375 4.175 0 1 JIAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccnc4)C(=O)N23)cc1 40860058 SOLKPEICWVMBRK-NOZRDPDXSA-N 452.514 4.440 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72101448 CNCCUQRUHCVFQY-QHCPKHFHSA-N 490.551 4.169 0 1 JIAF CCC1=N[C@@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1C(=O)NCC(=O)N1CCOCC1 72114496 PFHTXTWMEDAQPH-GOTSBHOMSA-N 489.403 4.468 0 1 JIAF CCCCNC(=O)[C@H](C)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82070722 GYYDINASPFBWRK-JTQLQIEISA-N 451.367 4.414 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081409 VIGTWRCGHFYZTN-FQEVSTJZSA-N 478.618 4.036 0 1 JIAF CNC(=O)c1cc(Oc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)ccn1 84729304 GYYAEVTZBPXDBI-UHFFFAOYSA-N 451.426 4.053 0 1 JIAF O=C(Nc1nn(C(=O)Cc2ccccc2)c2c1CN(C(=O)c1ccccc1)C2)c1ccccc1 95578462 AFHSWGYLKDQKFZ-UHFFFAOYSA-N 450.498 4.174 0 1 JIAF CN(C)CCN(C)c1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2 95579869 MCHYSTQTMONBPK-SNAWJCMRSA-N 459.594 4.488 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H]1C 95681123 CMBSHFBEZXMTSI-HHJKRLRDSA-N 485.600 4.294 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3F)ccc1N[C@H]2CO 95878751 GIZIALDZCCRAES-OWSXEPHWSA-N 456.514 4.170 0 1 JIAF O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)nc1)C1=C(O)c2ccccc2S(=O)(=O)N1 100100873 UIUZKLJPZRUSAH-UHFFFAOYSA-N 462.314 4.213 0 1 JIAF CCN1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccc(F)c(F)c3)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 101338050 NTJCBDXEEVWSLN-RFGWWISKSA-N 478.530 4.281 0 1 JIAF Nc1nn(Cc2cn(-c3ccc(F)cc3)nn2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 103261111 WXWAEOAZJJGCPD-UHFFFAOYSA-N 453.403 4.467 0 1 JIAF COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NCC(C)(C)C)CC3)nc12 113277040 PIEWYNAWBZBZHR-UHFFFAOYSA-N 490.391 4.059 0 1 JIAF O=c1c(NS(=O)(=O)C(F)(F)F)nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1 114711159 KQTXEZFSALLKEJ-UHFFFAOYSA-N 486.560 4.408 0 1 JIAF C[C@@H](C[C@H]1C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 139138215 FAXNAEOPEXUENY-XKNYDFJKSA-N 461.044 4.447 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(=O)O 169695323 WJCPRPGVJVFDMX-DHIUTWEWSA-N 477.538 4.377 0 1 JIAF COCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169695921 RHNRIPQNWYXXNY-PKTZIBPZSA-N 476.529 4.174 0 1 JIAF Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CC[C@H](N6CCCC6)C5)cc4c3)n2)c1 205651320 JOGXOQYNKMVBCF-SFHVURJKSA-N 490.999 4.066 0 1 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)cc1 299882384 PQJCKEHXUAJQKY-UBFVSLLYSA-N 490.600 4.227 0 1 JIAF N[C@H](Cc1cscn1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587029142 IRPOBWVSQDERLT-OAHLLOKOSA-N 467.498 4.082 0 1 JIAF O=S(=O)(c1cc(Br)cc(-c2nc3ccc4c(c3[nH]2)CCCC4)c1F)N1CCOCC1 587140295 XUSPFDQDIVSAIB-UHFFFAOYSA-N 494.386 4.031 0 1 JIAF Fc1ccc(-c2cnn(Cc3nc4c(I)cnc(Cl)c4[nH]3)c2)cc1 587165157 LAAYJVWEONGVQB-UHFFFAOYSA-N 453.646 4.267 0 1 JIAF COc1ccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2n1 587204695 RFZIWKWZPKMYHB-HXUWFJFHSA-N 460.490 4.068 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)[C@H]1c1ccc(F)cc1 587339426 VYNSWJCFDRXICL-GMAHTHKFSA-N 460.429 4.241 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C1(c2cccc(Br)c2)COC1 587539478 IQUXAMDTAKUXQW-KNQAVFIVSA-N 453.288 4.453 0 1 JIAF Nc1ccc2c(c1)C(=O)c1ccc(N)cc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576185 GBLZKQXFWDWMLP-KCWPFWIISA-N 450.450 4.006 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587743743 PNZWOGPKMADNFC-JCQPUDPBSA-N 490.373 4.284 0 1 JIAF CCCOc1ccc([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587790249 FALVTRHXIVOZJF-PSLXWICFSA-N 478.358 4.287 0 1 JIAF Oc1ncnc2c(-n3cc(CCN4CCC(c5cccc(C(F)(F)F)c5)CC4)cn3)nccc12 653730611 ZBLHURFMYIWFIY-UHFFFAOYSA-N 468.483 4.357 0 1 JIAF C=C1NC2=C(C(=O)N1CC(=O)c1ccc(Cl)cc1)[C@@H](CC)c1c(c3ccccc3oc1=O)O2 957602578 JFHCVIYIEDZUJS-INIZCTEOSA-N 462.889 4.330 0 1 JIAF C[C@]1(CCS(=O)(=O)c2ccccc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963188357 WHGMXJHHWZTGDW-PKOBYXMFSA-N 461.889 4.037 0 1 JIAF COc1ccc(Br)nc1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191220 ZCKWXPKUZYFFNT-SMDDNHRTSA-N 465.653 4.213 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2ccc(C3OCCO3)cc2)(c2cc(F)cc(F)c2)N1 963237364 XQCQRPXBSOJNGL-LSYYVWMOSA-N 488.490 4.449 0 1 JIAF Cn1cc([C@@]2(c3ccccc3)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cn1 963413401 HJRUKBTUFBWLIK-SVEHJYQDSA-N 476.536 4.345 0 1 JIAF O=C(O)c1cccc2nc(/C=C/c3nc4c(N5CCOCC5)ccnn4c3-c3cccnc3)ccc12 1772604972 PTOQKRQSAOQHDZ-VQHVLOKHSA-N 478.512 4.045 0 1 JIAF Cc1cn(-c2ccc3nc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5)sc3c2)cn1 1857615591 IGJQJDLMIWHBOB-UHFFFAOYSA-N 480.663 4.491 0 1 JIAF O=C(O)C[C@@H]1COc2cc(OCc3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)s3)ccc21 1857752642 MCWJCLUEFKRHJP-QGZVFWFLSA-N 496.560 4.379 0 1 JIAF CC(C)[C@]12C[C@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2OC(=O)C(Cl)=Cc1ccccc1 2356436981 CEKHKHUEAISXDF-ZTYXHTRWSA-N 476.997 4.332 0 1 JIAF COc1ccc([C@@H]2C[C@H](OC(=O)C[C@H](O)c3ccc(O)cc3)C[C@H]3CCCCN23)cc1OC 2356437431 RVRHBLSINNOLPI-LGKPFJOYSA-N 455.551 4.134 0 1 JIAF CC(=O)Oc1ccccc1Cn1c(C)c(C(=O)NCc2ccc(Cl)c(Cl)c2)sc1=O 61897191 AUMHRZOWBNGTPK-UHFFFAOYSA-N 465.358 4.429 0 3 JIAF COc1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3ccccc23)C1 201486467 FGNZHGXCCNMONI-OAQYLSRUSA-N 464.587 4.229 0 3 JIAF CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@@H](CC(=O)N1CCC(c3ccccc3)CC1)C2 203472499 SAGJBFWLSJYDOU-FIPFOOKPSA-N 464.606 4.413 0 3 JIAF COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2487402 VZUZTYGWANOHMD-YADARESESA-N 499.627 4.287 0 1 JIAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)c1OC 4046443 SVEQMUOVWIYHOJ-RDGATRHJSA-N 479.602 4.282 0 1 JIAF C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]21C 14782116 WAJCGTCCWFRXDF-GZXDIELMSA-N 478.607 4.325 0 1 JIAF endogenous,in-man CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)O)cc3)c(=O)c3ccccc32)nc2ccccc21 28824530 IAHHWNNLAOTDIZ-UHFFFAOYSA-N 496.567 4.354 0 1 JIAF COC(=O)c1cccc(C)c1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66078374 OKPXAHBFSLROLS-UHFFFAOYSA-N 460.438 4.245 0 1 JIAF Cc1cccc(C)c1-c1noc(C)c1CC(=O)NCc1cccc(OCCOCC(F)(F)F)n1 72171854 JUYDFOZPLNPPHM-UHFFFAOYSA-N 477.483 4.478 0 1 JIAF Nc1ncc(-c2cc(Cl)cc(Cl)c2)c(C2=CN=C(C(=O)N[C@H](CO)c3ccccc3)C2)n1 87612945 LZIWFPAQGWQFHE-HXUWFJFHSA-N 468.344 4.068 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(C(=O)C2CCCC2)CC1 95666625 JCRZWKIDIPEITI-QFIPXVFZSA-N 494.661 4.233 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)O3)c1 95700384 OMJKSUXKOSBROH-LGVUCKNBSA-N 489.616 4.109 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3F)ccc1N[C@H]2CO 95878043 SEAGFEYHSCHACE-IGKWTDBASA-N 456.514 4.170 0 1 JIAF C[C@H](Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12 116737783 GMWIXYJWVBNHHV-CVEARBPZSA-N 453.514 4.032 0 1 JIAF CN1CC(n2cc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1 147106225 APZRUVKUOLBLPV-UHFFFAOYSA-N 469.471 4.035 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3cccc(OC(F)(F)F)c3)C2)n1C 169327504 MGPVNTUQZHCXQW-KKSFZXQISA-N 479.528 4.433 0 1 JIAF NCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1 169348760 NOHCJVRIILTOOG-SZPZYZBQSA-N 460.578 4.188 0 1 JIAF CCn1c(=O)cc(Nc2ccc(Oc3ccnc(C(=O)O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O 219591067 CMHLBSGBYSOXAO-UHFFFAOYSA-N 492.919 4.361 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN4CCCC[C@H]4C3)cc2)n1 261086535 CSAQZSLGIHMMGB-NKKJXINNSA-N 478.641 4.301 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CCc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 299875280 CSJNPBTWTJBWQG-MZYLBHOOSA-N 496.585 4.176 0 1 JIAF CC[C@H](C)[C@@H](CN1CCC(C)(c2cccc(F)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 473117542 ZNIBWXZDUNBMBR-AFWDCEBSSA-N 467.629 4.130 0 1 JIAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333244 MTDVUAXVJPBOHH-QYXIYQDXSA-N 491.487 4.055 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1ccc(Br)cc1)CC2=O 587457621 LMQFRSBOXNYAJC-HSZRJFAPSA-N 475.335 4.490 0 1 JIAF C[C@@]1(c2cc(Br)ccc2OCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540728 QTPJUVTZTZQIIC-OFNKIYASSA-N 485.286 4.495 0 1 JIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCCC1 587597657 VXQBBALDYVSANZ-IGKIAQTJSA-N 475.497 4.105 0 1 JIAF CC(=O)CC[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608749 SMPKKMGYWXAEIY-WIOPSUGQSA-N 466.511 4.022 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(-c4cc[nH]c4)[nH]n3)c(=O)c3ccccc23)cc1OCC 587670223 QHIGLOQONJCSOU-UHFFFAOYSA-N 469.501 4.268 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cn4cc(F)ccc4n3)c(=O)c3ccccc23)cc1OCC 587670591 FUYRKYRYYOBFTD-UHFFFAOYSA-N 472.476 4.336 0 1 JIAF COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CSc1nnnn1C 587841489 BGSARVUOWLPTCE-GTJPDFRWSA-N 492.418 4.210 0 1 JIAF CN([C@@H]1CCC[C@@H](Nc2ccccc2Cc2ccccc2)[C@@H]1O)S(=O)(=O)c1ccccc1 618017064 XXYQTPUZXSUMTJ-CYXNTTPDSA-N 450.604 4.292 0 1 JIAF C[C@]1(Cn2ncc(Br)c(Br)c2=O)NCCc2cc(-c3ccccc3)ccc21 962660416 CCLGONCEXSYKTQ-OAQYLSRUSA-N 489.211 4.496 0 1 JIAF CCOC(=O)CCCC[C@@]1(c2ccc(Cl)cc2OC)N[C@H](C(=O)O)Cc2cc(F)ccc21 962896154 KNKPNYKKYKGMEP-GBXCKJPGSA-N 463.933 4.454 0 1 JIAF Cc1nc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c2ccccn12 963063176 CNKJNAVMIRPYJD-WATLYSKOSA-N 490.560 4.211 0 1 JIAF COc1ccc(F)c([C@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c1 963141197 NIQQRNWHDOHSQP-SANMLTNESA-N 450.510 4.396 0 1 JIAF Cc1c([C@]2(c3ccc(Cl)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)oc2ccccc12 963221361 XOODCELMLLWTHN-IZVMNLJQSA-N 486.959 4.168 0 1 JIAF CCCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772589351 IQPYDFBKHKTUDD-LQBOVUBWSA-N 459.537 4.403 0 1 JIAF O=c1ccc(OCCCN2CCN(c3ccc(F)cc3)CC2)nn1-c1ccc(Cl)c(Cl)c1 1772609693 ANAAEVFNRAOJLN-UHFFFAOYSA-N 477.367 4.270 0 1 JIAF CN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccsc1)C(=O)/C=C/c1ccc(Cl)cc1 1857546837 SBYBJCFFBMYOBP-DHZHZOJOSA-N 491.034 4.261 0 1 JIAF CCOC(=O)CNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2 1857597871 JWNMBBGWPBKSQW-UHFFFAOYSA-N 486.663 4.273 0 1 JIAF Cc1ccccc1-n1cc(C(=O)Nc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1 1857619642 MSUGMRXNAVLYFR-FQEVSTJZSA-N 493.633 4.439 0 1 JIAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC(C)C)ccc43)nc2N1C1CCCC1 1857745335 NMVMZFAZMNUQMX-HXUWFJFHSA-N 460.582 4.063 0 1 JIAF Fc1ccc(F)c(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)n1 1857763983 PKVKJUWOHXPGCE-UHFFFAOYSA-N 460.426 4.035 0 1 JIAF Cc1cccc(C)c1N[C@@H]1CCN([C@H]2C(F)=Cc3c4n(cc(C(=O)O)c3=O)-c3ccccc3O[C@@H]42)C1 1911571083 LFBAYZMORGNDCW-ISCRSJHHSA-N 487.531 4.465 0 1 JIAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1cccs1)C2 95566847 PJDANGPJPNWNPS-OSPHWJPCSA-N 456.564 4.013 0 3 JIAF O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(N3CCOCC3)ccc21 588975 HHQZYRNRGYRKKF-UHFFFAOYSA-N 461.465 4.180 0 1 JIAF CC[C@@H](C)NC(=O)[C@@H]1CCC(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@@H]1c1ccc(OC)cc1 4115488 WPOWLUNLGATGGF-SRDOKRBCSA-N 470.566 4.120 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCCOC 4152874 GDGURQVKZIBMFZ-PZJWPPBQSA-N 479.346 4.231 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@H](C)CN(C)C 4206207 AHFUFXBHJXAMQJ-DYHNYNMBSA-N 494.817 4.269 0 1 JIAF COc1ccccc1N1CCN(C[C@H](O)COc2ccccc2C(=O)CCc2ccccc2)CC1 13529321 DZZBQXHAEAPAHL-DEOSSOPVSA-N 474.601 4.073 0 1 JIAF CCN(CC)Cc1cccc(C(=O)OCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1 26497437 JVCHZFXAAZGGPJ-UHFFFAOYSA-N 471.557 4.138 0 1 JIAF O=C(O)[C@@H]1C[C@H](Sc2ccccc2)CN1C(=O)C[P@](=O)(O)CCCCc1ccccc1 28109554 VMIBUXWCIYBLHI-SFTDATJTSA-N 461.520 4.126 0 1 JIAF COc1ccc2c(c1)c(CCCC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 28704771 XPBPUSUVGMNYAH-UHFFFAOYSA-N 454.954 4.482 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36184591 DNPFVBRWZDPKJF-FECPDCMUSA-N 499.696 4.066 0 1 JIAF O=C(c1cc2ccccc2oc1=O)N1N=C(O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 45319480 ZVXPKTBLTDUMID-SNDHGLFQSA-N 462.461 4.170 0 1 JIAF O=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccc(F)c(Cl)c1 58602588 YJJUUCHZSUWFQZ-UHFFFAOYSA-N 490.970 4.169 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CC(C)C2)Oc2ncc(CC(C)(C)C)cc21 84652133 ZHVCBZIDBYSYJA-KRTIXZPYSA-N 497.655 4.500 0 1 JIAF CO[C@H]1C[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@]43O)C2)O[C@H](C)[C@H]1N 95486219 XNPZZOKPHOMJPJ-ZCUSCYLKSA-N 477.686 4.212 0 1 JIAF biogenic,in-vitro COc1ncc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NC1(c2ccccn2)CC1 95553179 IBYCTVAMYWOPHB-QHCPKHFHSA-N 465.557 4.376 0 1 JIAF COCC(C)(C)NC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2 95561957 VYFNDLCEKZBSJH-UHFFFAOYSA-N 474.476 4.386 0 1 JIAF C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)nc3)c(F)c2)CCN1 95598502 DCXOEBJIPJYRGE-KRWDZBQOSA-N 452.505 4.222 0 1 JIAF C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95899535 SOHVPPIHHSDNMV-NZAHZBTPSA-N 493.604 4.013 0 1 JIAF COc1ccc([C@@H]2[C@@H](C(=O)c3ccsc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 102840481 BPWJTIFRFQXRGL-LEWJYISDSA-N 453.516 4.370 0 1 JIAF O=C(Nc1cc(Cl)ccc1OC1CCC(O)CC1)c1cnn2cc(Br)cnc12 113650859 YLEILJCLPSXCTJ-UHFFFAOYSA-N 465.735 4.080 0 1 JIAF CO[C@@H]1O[C@@]2(OC)C[C@H](OC(C)=O)[C@@H](C)[C@H]2[C@H]2[C@H]1[C@H](OC(C)=O)C[C@H]2/C(C)=C\CC=C(C)C 136518567 HFKOCCLTDNTHMF-DCOUYCOKSA-N 464.599 4.406 0 1 JIAF O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC1 147904852 SCIXFRYGPQRGRB-XMSQKQJNSA-N 472.992 4.366 0 1 JIAF O=C(O[C@H]1C=C[C@H](n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1cc(Cl)cc(Cl)c1 169324086 PQZKFSBOCBYNFA-PMACEKPBSA-N 457.313 4.092 0 1 JIAF COc1ccccc1[C@H]1[C@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696289 UPDRUYSWNGGBSI-UPVQGACJSA-N 467.543 4.112 0 1 JIAF CC(C)N1C(=O)[C@@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1CC21CCC(OC(F)F)CC1 201263992 AQSJGWGIUVUFFB-GATLKJJBSA-N 472.511 4.373 0 1 JIAF COc1ccccc1CCN1CCCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1 205034154 FXPFXHSFRYOWJR-HSZRJFAPSA-N 469.589 4.461 0 1 JIAF NC1=N[C@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1c2cc(C2CC2)nc1F 219834043 MZCXIDIUQODXNG-XMMPIXPASA-N 479.899 4.483 0 1 JIAF C/C=C(\C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@H](C)[C@]1(C)O)OCO3 238779786 KIOQRWNZGHZFHB-RESUCOKLSA-N 498.528 4.322 0 1 JIAF COc1ccc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC 299838767 NWHBCNNXNKMNHA-VQHVLOKHSA-N 457.508 4.004 0 1 JIAF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5c(O)ncnc5[nH]4)c3)cc2)c1 586878726 DGAOBOYGLKJMKZ-UHFFFAOYSA-N 496.435 4.154 0 1 JIAF Cc1ccc(-n2cnnc2SCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1Cl 586968499 SAJGZNFNOIYOFC-UHFFFAOYSA-N 454.987 4.230 0 1 JIAF Cc1c(NS(=O)(=O)c2ccc3nc(C4(F)CCCCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587132038 HWYMSGCDINFGCH-UHFFFAOYSA-N 483.569 4.290 0 1 JIAF CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327124 FBCDBAMYWUWDOI-RBBKRZOGSA-N 495.450 4.244 0 1 JIAF COc1ccc(C)cc1C(=O)CCc1nc2c(I)cnc(Cl)c2[nH]1 587785701 BEWNSQPYAPLDFZ-UHFFFAOYSA-N 455.683 4.348 0 1 JIAF C[C@@]1(O)C[C@H](c2ccccc2)C[C@H](O)CCC[C@H]1CNC(=O)c1cccc(Cn2ccnc2)c1 618016888 RIDHHDIEESGMAP-IYOUEGCASA-N 461.606 4.137 0 1 JIAF CCN1CCN(c2cccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)ncnc23)CC1 653842149 SBXHPFYQZODWSK-UHFFFAOYSA-N 487.608 4.041 0 1 JIAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(C(=O)Nc3ccccc32)N1C(=O)c1ccc(Cl)cc1 963021809 RMOLEEIPFVDELM-RLWLMLJZSA-N 471.900 4.169 0 1 JIAF CCOC(=O)[C@H](c1ccc(OC)c(O)c1)C(c1ccc(OC)c(O)c1)c1ccc(OC)c(O)c1 1772630800 TZOFBCJJEIESCU-RUZDIDTESA-N 468.502 4.308 0 1 JIAF COc1cc(F)cc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)c1 1772632450 GNFHJOCKJPRPNE-UHFFFAOYSA-N 460.444 4.336 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1 1772632527 MQLKYTPZVBWLJA-ZDUSSCGKSA-N 494.420 4.391 0 1 JIAF C[C@H](NC(=O)[C@H]1C[C@H](F)C1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](O)C2)cc1 1772639067 AYZKIOGHSCJKTD-CFUDOKBLSA-N 452.570 4.450 0 1 JIAF COc1nc(C)ccc1C(=O)Nc1cnc(C)nc1N1CCC(Oc2ccc(F)cc2F)CC1 1857575850 VHHJMSXGQWIAMX-UHFFFAOYSA-N 469.492 4.075 0 1 JIAF O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCCC[C@H]2O)c1 1857619315 JBGVLSTXJJSANL-LJQANCHMSA-N 458.914 4.144 0 1 JIAF COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3[C@@H](CCC(=O)O)C(=O)O)cc2)cc1 1857755446 QMSIXYWYTRVTIW-OAQYLSRUSA-N 454.500 4.228 0 1 JIAF CCCCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCCC2)cc1 1911581506 DQIKNWULZWEWKQ-XMMPIXPASA-N 466.578 4.295 0 1 JIAF COc1ccc([C@@H]2C[C@H](OC(=O)C[C@@H](O)c3ccc(O)cc3)C[C@H]3CCCCN23)cc1OC 2356437433 RVRHBLSINNOLPI-XBYSBRQOSA-N 455.551 4.134 0 1 JIAF CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 2356754831 XZEUVIHLCFNVAG-XUUXQUGGSA-N 492.741 4.132 0 1 JIAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)c1ccccc1CCc1ccccc1 61904227 QWDJFDHLKWJHPO-MUUNZHRXSA-N 456.542 4.486 0 3 JIAF COc1ccc(CCCN2CCC(CN3C(=S)NC[C@@H]3Cc3ccccc3)CC2)cc1OC 61936205 OJFCIBJXCJEVJI-DEOSSOPVSA-N 467.679 4.150 0 3 JIAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCCCc1ccccc1)C2 95566727 ICZZVBROJWNBGI-DFHRPNOPSA-N 478.589 4.385 0 3 JIAF CC(C)C[C@@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2129140 PZNDZYGWGFCSEA-NEKDWFFYSA-N 490.579 4.116 0 1 JIAF biogenic CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(Cc3ccco3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2135268 CIDBBEOMGJZMEM-KCWXNJEJSA-N 499.567 4.400 0 1 JIAF biogenic CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)cc1 2493283 XGUGUUIELZWCAC-RELGLDOUSA-N 498.627 4.378 0 1 JIAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c21 4758135 BWIKQOGRTCSQPK-UHFFFAOYSA-N 475.408 4.226 0 1 JIAF O=C(O)C[C@H]1CCN(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)C(=O)c2ccccc21 13478077 CGSZXHMJECQYGY-LJQANCHMSA-N 497.555 4.027 0 1 JIAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCC(C)C)c2=O)c1 13553299 CGNXZWZVWKPVAS-QGZVFWFLSA-N 471.548 4.127 0 1 JIAF Nc1c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccccc12 13760428 XZSJDMCGNCINRX-UHFFFAOYSA-N 465.648 4.425 0 1 JIAF O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1 14959438 NGRAPHDQXMLRBS-WNCULLNHSA-N 463.597 4.241 0 1 JIAF O=C1NCCN1CCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 22940784 VAEVQHTXJSLDAA-LADGPHEKSA-N 456.993 4.089 0 1 JIAF COc1cccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)c1 28457829 IYYOXVFZICYJPU-UHFFFAOYSA-N 458.558 4.414 0 1 JIAF Cc1cccc2[nH]c(-c3cccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)c3)nc12 45229797 BQXIEUIKENESCM-UHFFFAOYSA-N 464.573 4.458 0 1 JIAF O=C(Nc1ccc(Cl)cc1)O[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Cl)cc3)CO[C@H]12 45387350 FFLOMKNLYGFNGF-XMTFNYHQSA-N 453.278 4.325 0 1 JIAF O=CN1CCN([C@@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 71329524 NJAOFLAONCITFA-XMMPIXPASA-N 461.949 4.025 0 1 JIAF COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N3CCC[C@H]4CCCC[C@@H]43)n2)cc1 82066748 KMDYYLCIYZBBOA-KNQAVFIVSA-N 480.613 4.256 0 1 JIAF COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CO)c1 84617650 KVPHEHYVYXULIR-UHFFFAOYSA-N 463.968 4.101 0 1 JIAF CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 96272359 JNPWHXLRBKEIPP-UHFFFAOYSA-N 451.445 4.457 0 1 JIAF C=CC(=O)N1CCOCCOCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 96938579 VDUIFMHDBCSSLQ-UHFFFAOYSA-N 472.904 4.111 0 1 JIAF CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)cc1OC 104112298 YAOSDEJVIOIVEI-VQUVXCFPSA-N 471.550 4.499 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CCNCC2 115011244 MVCQNCVFPVNHNK-UHFFFAOYSA-N 468.479 4.010 0 1 JIAF C[C@H](C(=O)NCc1ccc(C(C)(C)C)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 146264905 XFPMBGOPTLLTGV-KRWDZBQOSA-N 490.645 4.300 0 1 JIAF O=C(Nc1ccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1)N1Cc2ccncc2C1 166349572 QUDKLXGBWKVIQI-UHFFFAOYSA-N 496.564 4.001 0 1 JIAF CCN(CCC#N)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225141915 GSQQCTXUNNCPQC-ZDUSSCGKSA-N 478.603 4.205 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@]5(N)C[C@H]5c5ccccc5F)[nH]c4c3)cc2)CC1 587154857 TXVGTGCTOCITTE-MUAVYFROSA-N 498.606 4.043 0 1 JIAF CC(C)Oc1cc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2cc1Br 587204511 ZCDMWJWIKRXUOC-KRWDZBQOSA-N 476.327 4.035 0 1 JIAF Nc1ccc(N)c2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579785 QAKPBYNTTZDXDM-KCWPFWIISA-N 450.450 4.006 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CC1 587583111 QHNXNCBIYGLNLO-JYFHCDHNSA-N 474.513 4.270 0 1 JIAF CCOC(=O)c1cn(-c2c(-c3ccc(OC)cc3)[nH]c3c(C(=O)O)cccc23)c(C(=O)OCC)n1 587638786 VNBSMTMTALCKOH-UHFFFAOYSA-N 477.473 4.081 0 1 JIAF CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccccc1F 587730138 WUPSEGFFUUODAC-WIUDPPPLSA-N 462.294 4.321 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1COC[C@@H]2C[C@H](NC(=O)OC(C)(C)C)C1 587750692 VAQXBROEWIZSID-IRMNNIRPSA-N 469.395 4.267 0 1 JIAF C[C@H]1CCc2cc(C(=O)N(C)CC(F)(F)F)ccc2N1C(=O)c1cc(Cl)c(O)cc1O 653674072 QAAAEMHGCDUTQF-NSHDSACASA-N 456.848 4.367 0 1 JIAF COc1cccc([C@@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(C(=O)O)cc2)c1 653755655 NFAOTHFCMQTMIR-QHCPKHFHSA-N 450.516 4.153 0 1 JIAF COc1cccc(C(=O)[C@@]2(c3cccc(OC)c3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1 962625144 AXOVQCATUGSFDZ-XZWHSSHBSA-N 496.563 4.477 0 1 JIAF O=C(COc1ccccc1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)NC[C@H]1CCCO1 962639588 LMGARTZXZGJIOZ-HEHLMWRFSA-N 497.639 4.197 0 1 JIAF CCOc1ccc2occ([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c(=O)c2c1 962691355 CLDBQHPQJSXDCK-MJGOQNOKSA-N 451.372 4.038 0 1 JIAF CCn1nc(CC[C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c2ccccc21 963153466 VXODLEHHPQVILM-RTBURBONSA-N 456.568 4.433 0 1 JIAF CC[C@@]1(c2ccccc2Cl)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963687583 OEZSHBFMHHUKFN-NLJOTIRTSA-N 478.976 4.107 0 1 JIAF Cc1sc([C@@H](C)Nc2nccc(N3C(=O)OC[C@H]3[C@@H](C)O)n2)nc1-c1ccc(Cl)cc1 1772630045 AIVKCQOVERPJLV-HSMVNMDESA-N 459.959 4.441 0 1 JIAF O=C1N(Cc2nc3cc(Br)ccc3n2CCCCO)c2ccccc2C12CCOCC2 1857635453 XQCSECJOECHGLK-UHFFFAOYSA-N 484.394 4.166 0 1 JIAF NS(=O)(=O)c1ccc(OCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1 1857639125 VNIROKIVWRXGRV-UHFFFAOYSA-N 494.400 4.122 0 1 JIAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4ncccc4c3)cc2)C1 1857750816 QMBVMTQXLHEMCU-LJQANCHMSA-N 464.569 4.282 0 1 JIAF CC=C(C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(C)(C)[C@@H]2CC[C@H](C)C3=C(C2)[C@H](C)CC3)O[C@@H](C)[C@H]1O 2356471383 VFGJKAXBDKAONV-JCNDUCQJSA-N 450.616 4.289 0 1 JIAF CCCCC[C@H](C[C@H](CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 2356870897 KPACVSRBMQHZKS-RPWUZVMVSA-N 487.617 4.201 0 1 JIAF COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(C(=O)N(C)C)c4)cn23)cc1OC 61906082 AGSPOWYYJYEIMH-UHFFFAOYSA-N 458.518 4.346 0 3 JIAF CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(C(=O)NCCc3ccccc3)c2)CC1 61936264 YKJOCSBVVBRSSK-UHFFFAOYSA-N 451.567 4.245 0 3 JIAF COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2 95605423 YICPNUWDEZQHKR-IBVKSMDESA-N 456.583 4.332 0 3 JIAF CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)NC[C@@H]2CCCO2)C1=O 9834097 DJSIUDFGBBJJGJ-REIDKSKDSA-N 467.997 4.234 0 1 JIAF COc1cc([C@@H]2COc3cc(OC)c4c(c3[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O 13378537 BYZNKHLUOZIKLF-BVZFJXPGSA-N 450.487 4.099 0 1 JIAF biogenic COc1cc(C[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)c2ccc(O)cc2)ccc1O 14642037 GFXHOKACHHWSQG-NYUJMHJJSA-N 480.513 4.224 0 1 JIAF biogenic CC[C@@H](C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1)n1nc(C)c2sc3ccccc3c2c1=O 15942020 DBHAJVGGSVBHCF-HLIPFELVSA-N 454.640 4.355 0 1 JIAF CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCc2ccccc2)CC1 20389407 IJOGVUBTBAIYCM-UHFFFAOYSA-N 479.646 4.237 0 1 JIAF COc1ccc(NC(=O)N2Cc3ccc(OC)c(OCc4ccccc4)c3C[C@@H]2C(=O)O)cc1 27712633 PSJJMQJLCQVKBX-JOCHJYFZSA-N 462.502 4.326 0 1 JIAF CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N1C(=O)CCc1ccccc1 45318736 FUMZVELUJXBIDI-CQXWEXEVSA-N 499.563 4.335 0 1 JIAF COc1ccc([C@@H]2[C@@H]([C@H](O)c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71329055 FQUACQOAQXAVNP-BHDDXSALSA-N 455.532 4.220 0 1 JIAF O=C1OCC(c2cccs2)=C1c1ccc(OC[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 72116532 MQEDRJWTHWWQNM-VWLOTQADSA-N 495.507 4.052 0 1 JIAF CCN1C(NCCc2ccc(Br)cc2)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1C 72120497 VDJYKOOKOFMGBN-DQLDELGASA-N 458.400 4.192 0 1 JIAF CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)CC(C)(C)OC3=O)CC1 73141027 KNNSIUWFWJYVRB-AREMUKBSSA-N 498.649 4.065 0 1 JIAF CC(C)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN(C)C 82070379 HISYWGWXAIXYDG-INIZCTEOSA-N 495.420 4.238 0 1 JIAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccn(Cc3ccc(Cl)cc3)n2)c(F)c1 95585366 NOZAMDLVOOCBFX-UHFFFAOYSA-N 483.909 4.308 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1ccccc1F)[C@H](CO)N2 95599266 NLULXTRRVAWLHF-PZGSVQSZSA-N 468.550 4.040 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95687588 GSOYCTXFSRWGKD-KYTVRQNUSA-N 479.621 4.155 0 1 JIAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874888 HAPGOKOCJKGODP-JBRSBNLGSA-N 468.644 4.029 0 1 JIAF CC(C)(C)n1nnnc1[C@H](c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1)N1CCc2ccccc2C1 96909681 SZJJXLUIZFDFSH-IZZNHLLZSA-N 493.615 4.430 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@H]1[C@@H](C(C)=O)[C@H](C(C)=O)[C@@H]1c1c(OC)ccc2ccc(=O)oc12 100775438 WZTQDHIHDRTWFQ-CNXCYTMISA-N 488.492 4.208 0 1 JIAF endogenous,in-man CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)C1 100777774 SPCSEMLFKVZFJN-OJRXXONTSA-N 490.725 4.055 0 1 JIAF endogenous,in-man Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1 115621365 CINPUDXKJJTQCS-UHFFFAOYSA-N 494.360 4.163 0 1 JIAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(O)c(Cl)c4)ncnc3cc2OC)CC1 141094200 DZUAVMPQIAPXAF-UHFFFAOYSA-N 454.914 4.297 0 1 JIAF Cn1cc(-c2cc(S(=O)(=O)N3CCCC3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146480747 MFXVYKKHDGOWTG-UHFFFAOYSA-N 485.512 4.389 0 1 JIAF CC(C)(C)NC(=O)c1ccc(F)c(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1 169306678 JUZROJURZDAZOY-UHFFFAOYSA-N 466.538 4.134 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1N1CCOCC1 169696507 COAXCSXMJAQMPD-PKTZIBPZSA-N 489.597 4.145 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(F)c(Cl)c2)cn1 226112983 NVVSKMGWOOUBRS-JQWIXIFHSA-N 452.824 4.062 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 299884430 TUMAXTSYXMYRBE-KKIUAXEZSA-N 494.632 4.123 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)CC1 586926716 SYIOZUMALIEDAQ-NRFANRHFSA-N 499.593 4.127 0 1 JIAF COC(=O)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1OC 587170173 LEZRFTRSSTZRTK-UHFFFAOYSA-N 461.496 4.027 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332414 LGYSQVSMSOHEJB-ZEQKJWHPSA-N 482.435 4.066 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccccc1)[C@@H]1C(=O)Oc4cc(O)ccc4C1=O)[C@@H](C2)C3=O 587454396 TXJGETKMBPVXDW-TZIKNBDESA-N 484.504 4.499 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550023 YXCHURXODKNULX-VGSWGCGISA-N 452.260 4.272 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C2CC2)([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587772342 ZZNCNTPOROVLBV-OEVHLYDDSA-N 469.395 4.364 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802578 NCPAEINDUGDJPH-YTEVENLXSA-N 459.315 4.245 0 1 JIAF CC(=O)Oc1cc(OC(C)=O)cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587812718 RMZQCLXNEGVCOU-WIUDPPPLSA-N 450.304 4.237 0 1 JIAF CCOC(=O)CC[C@]1(c2cccc(F)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963154257 WRIGMVHJLPLVEM-HXOBKFHXSA-N 478.542 4.116 0 1 JIAF COC1=C(c2ccccc2)Oc2cccc(OC)c2[C@@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963230031 LCRFRERHYMOTDL-PZGXJGMVSA-N 480.520 4.494 0 1 JIAF Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21 963511035 RRFLZGVCPJHPQR-HOFKKMOUSA-N 453.473 4.168 0 1 JIAF O=C(NCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1 1772644132 VIKITGKRDZGGGR-UHFFFAOYSA-N 496.354 4.216 0 1 JIAF Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(S(C)(=O)=O)cc1 1857589671 AARRBZMVLKEGIR-UHFFFAOYSA-N 462.575 4.059 0 1 JIAF CCn1nc(C)cc1C(=O)Nc1nc2cccc(OC)c2n1CCCNC(=O)OCc1ccccc1 1857605243 AJQFUVSSRYTHEQ-UHFFFAOYSA-N 490.564 4.139 0 1 JIAF COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(Oc4cc[nH]c5nccc4-5)cc3)n2)cc1 1857644578 UYTYRKGYOADKHR-UHFFFAOYSA-N 453.458 4.114 0 1 JIAF COc1ccc(-c2ccc3oc4ccc(=O)n(-c5ccc(NS(C)(=O)=O)cc5)c4c3c2)cn1 1857650761 UFXOEGXPLSPNFC-UHFFFAOYSA-N 461.499 4.179 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](c2cc[nH]c(=N)c2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356737103 VCXBIRSWSYARKD-UIFDUCBYSA-N 458.514 4.286 0 1 JIAF CCCCC[C@@H](C[C@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 2356843078 NBTGLFWBFMGZFX-ZEQRLZLVSA-N 488.625 4.039 0 1 JIAF CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)CC2)cc1 627488 DWTOCLBWWMVAPJ-GOTSBHOMSA-N 475.589 4.378 0 3 JIAF O=C(NCC1CCCCC1)C1(C[C@@H]2CC(c3cccc(Br)c3)=NO2)CCNCC1 15924904 JWAWTMWKNWPVAO-FQEVSTJZSA-N 462.432 4.399 0 3 JIAF COc1ccc(CN2CC(=O)N3[C@H]4c5ccc(OC)cc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1 36389052 WGWMGNNVUDKWQR-QZZOCWIMSA-N 498.579 4.181 0 3 JIAF COc1ccccc1CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 790485 HQFASLWKKCJNTM-JTHBVZDNSA-N 497.661 4.309 0 1 JIAF CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 2489386 HPBIGMPKOZPJHD-DEOSSOPVSA-N 494.636 4.403 0 1 JIAF N[C@H](CC1CCCCC1)[P@@](=O)(O)C/C(=C\c1ccc(I)cc1)C(=O)O 3948755 GPCWOYHBFZZYKD-OBHPCNEJSA-N 477.279 4.285 0 1 JIAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccc(C)cc1 27521837 WARQBRAPFLKGEM-GGCQMZMESA-N 455.558 4.123 0 1 JIAF c1cnn(-c2ccc([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cc2)c1 28903352 JCEWQICHOLLRDL-WUFINQPMSA-N 458.606 4.256 0 1 JIAF O=C(O)Cn1cc(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc21 28954956 DZTFJQARHHRPJX-UHFFFAOYSA-N 466.534 4.299 0 1 JIAF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccccc3Cl)C2)c(OC)c1 40395702 WRKPADYKMMEJIO-JOCHJYFZSA-N 471.966 4.360 0 1 JIAF Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1 40402381 MGWSCJCLMDQNGB-UHFFFAOYSA-N 499.600 4.342 0 1 JIAF CC(C)(C)c1cc(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2c(c1)CCCO2 40879548 VNWYSBBCZHIUIE-CSKARUKUSA-N 460.571 4.149 0 1 JIAF Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3OCC(=O)N(C)C)c2n1 43019784 SHPKVGJGNOJYJX-UHFFFAOYSA-N 465.941 4.038 0 1 JIAF COc1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl 49021625 DHOZKKHZCBDGEK-KSFYIVLOSA-N 460.003 4.196 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)OCC(=O)OCCCC)co2)cc1 82074005 ZMRKEZWQCDOFQT-UHFFFAOYSA-N 474.554 4.259 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@@]2(CC[C@@H]2C)Oc2ncc(CC(C)(C)C)cc21 84670979 CRGWWTXQCKYBTB-SHZUVJBESA-N 497.655 4.500 0 1 JIAF CC(C)OC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C 95872746 JTQSYHMCCHKQKK-FHAGJXEFSA-N 468.594 4.188 0 1 JIAF COc1ccc(-c2cc(Cc3cccc(OC)c3)c(=O)n(CC(=O)Nc3ccc(F)cc3)n2)cc1 96271809 QNEIUZOSVVSZRQ-UHFFFAOYSA-N 473.504 4.296 0 1 JIAF O=C(O)C[C@@H](NC(=O)c1cc(O)n(-c2ccccc2F)n1)c1ccc(-c2ccc(F)cc2)cc1 101564419 YMLLQVYHJBEYGX-HXUWFJFHSA-N 463.440 4.469 0 1 JIAF Cc1ccc2c(c1)C(NC1CCC(C(=O)NC3CCC(NC4CCN(C)CC4)CC3)CC1)=CCN2C 103556745 VJDMGOLLSXKCPI-UHFFFAOYSA-N 493.740 4.045 0 1 JIAF in-vitro CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1 118607432 WOPQJHDAGPOSAD-KBPBESRZSA-N 456.452 4.429 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](CO)(Oc5ccccc5)C4)cc23)ccn1 200850739 ZJTLCBBHIFABMI-IDISGSTGSA-N 456.546 4.416 0 1 JIAF Cc1ccc(-n2nc(C3CCN(C4CCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c(F)c1 204753825 AFXNVZPZBFFDTC-UHFFFAOYSA-N 473.556 4.347 0 1 JIAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2-c2ccccc2Cl)n1 205323712 PHBGAHMRTUHBJH-UHFFFAOYSA-N 470.968 4.485 0 1 JIAF O=C(N[C@@H]1C[C@@H](c2ccccc2)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21 205788075 AWNPJVVXALCZPP-AJUGZHKCSA-N 487.563 4.061 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC[C@H](C)[C@@H]3CCC(C)=C3C2)[C@H]1O 210475052 LJXJZVKMLZTIPP-RQJFXTTDSA-N 450.616 4.289 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3ccc(Oc4ccc(C(=O)OC)cc4)cc3[nH]2)CC1 586953583 VDZWWSZEGUSEBL-UHFFFAOYSA-N 457.552 4.061 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](O)c4ccc(Br)cc4)[nH]c3c2)cc1 586996581 WDKAOTVRXDWGIP-HXUWFJFHSA-N 488.363 4.217 0 1 JIAF COc1ccc(-c2ccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c(F)c2)c(F)c1 587153393 ZJEAYYJPSLYCBH-UHFFFAOYSA-N 485.512 4.205 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587180274 GBFRFNZTESGANF-NSHDSACASA-N 489.321 4.061 0 1 JIAF C[C@]1(c2ccc(N(CC(=O)O)N=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339700 SLECINAPVASDII-LADGPHEKSA-N 450.422 4.378 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@@H](NC(=O)C(F)(F)F)c1ccccc12 587550598 VHMLOXCJBFDRIK-ICPLQIHGSA-N 455.388 4.373 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCCCO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580548 SBYDUBDKVTYUFD-BLRRAGTOSA-N 457.523 4.168 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(c3ccc(Cl)cc3)N=C2C(=O)O)N1 587698454 OIUSEFIRPZBHPA-GIPWTMENSA-N 464.722 4.446 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)N[C@H](C)Cc2cc(Br)c(F)cc21 587849302 SIAKWRAPPLBFNN-DYBLOJMWSA-N 460.752 4.213 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 587871164 PELDRBLGFRSCQN-UHFFFAOYSA-N 460.391 4.101 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)n1C 962720906 XOVNFIMNFDCAIR-NYHFZMIOSA-N 452.542 4.446 0 1 JIAF CCOC(=O)CCCC[C@@]1(c2cccc(CN3CC=CC3)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963038592 ZIYGKOMWRWJXKY-JHOBJCJYSA-N 487.644 4.479 0 1 JIAF N=c1nc(Nc2ccc(N3CCN([C@@H]4C[C@H]5CC[C@H]4C5)CC3)cc2)[nH]n1-c1nccc2ccccc12 1772623925 GHJCUXDFXLKDLW-QYXIYQDXSA-N 480.620 4.282 0 1 JIAF C[C@H](C(=O)Nc1cncnc1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772643400 SQGWFWQUUGGPSF-GEQKSPFYSA-N 495.530 4.306 0 1 JIAF CCN1CCN(Cc2ncc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1 1857646747 IFPXZVFWKYPEHC-UHFFFAOYSA-N 489.603 4.193 0 1 JIAF CCn1c(C(=O)NCC(C)(C)C)ccc1C(CC)(CC)c1ccc(OC[C@H](O)CO)c(C)c1 1857654879 KTKWDDHZIFOXIN-OAQYLSRUSA-N 458.643 4.430 0 1 JIAF COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@@H](C)C3CCOCC3)c(=O)n2C)cn1 1857744790 BDRLCPRWVOMQFA-HNNXBMFYSA-N 450.514 4.223 0 1 JIAF C[C@@H]1CC[C@@H]2[C@@H]1[C@H](OC(=O)/C=C/c1ccccc1)[C@]1(c3ccccc3)C[C@@H](OC(=O)CO)[C@@]2(C)O1 1911571449 BPAJKVSHFKELEO-OXBSAGKHSA-N 476.569 4.266 0 1 JIAF CC=C(C(C)C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356578772 DXUFRIYNOOTWEO-XBJXPFENSA-N 476.698 4.116 0 1 JIAF CC[C@@H](C)[C@]1(C(=O)NC=Cc2c[nH]c3cc(Br)c(Br)cc23)N=C(C)C(=O)N1 2356654513 YXUCLKRAMXJKSG-DGIBIBHMSA-N 496.203 4.113 0 1 JIAF CCCCC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O 2356801417 QPHCOPYVQIDEHH-URYYLNOGSA-N 452.588 4.273 0 1 JIAF COc1c(C)c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c(C=O)c2c1C(=O)O[C@@H]2O 2356831560 JQJFBXCDIYEGAU-WKOBYHNDSA-N 460.567 4.350 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@@H](COCc3ccc(Cl)cc3)C(C)C)CC2)cc1 8680219 FXAKQKZPBJHHKJ-QHCPKHFHSA-N 479.042 4.113 0 3 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61902456 BIQIKYJKUSHFPP-HSZRJFAPSA-N 491.396 4.185 0 3 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1cccc(I)c1 970846 VHRNXCIBWURQSB-PQMNFKMDSA-N 455.292 4.493 0 1 JIAF CCN[C@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 9133517 KRRFNOYEJSQDRL-VXGBXAGGSA-N 455.452 4.017 0 1 JIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(N3CCC3)n2)CC1 13797244 SEEAACXFQOFBJU-UHFFFAOYSA-N 451.373 4.333 0 1 JIAF CCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cc(C(C)C)ccc(OC)c1-2 13826259 JBWPLKNOWBVBNE-UHFFFAOYSA-N 485.602 4.470 0 1 JIAF CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)Nc1ccc(Br)cc1 28702129 HOMNTOAPZHHVQL-GOSISDBHSA-N 473.327 4.200 0 1 JIAF CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 38383143 NHYMWKHINJIWJL-LJQANCHMSA-N 489.465 4.449 0 1 JIAF NC(=O)[C@@H]1CCCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1 40424688 WIVNJJUIRLDNAK-LJQANCHMSA-N 473.552 4.193 0 1 JIAF Cn1c2c(c3ccccc31)[C@](C)(c1ccc(OCC(=O)O)cc1)c1cc(C(=O)O)sc1C2=O 40465805 NDBHOLBSROSAMP-RUZDIDTESA-N 461.495 4.300 0 1 JIAF COc1c2c(cc3occc13)O[C@@]1(C)[C@H]3Oc4cc5oc(C)cc(=O)c5c(OC)c4[C@H]3[C@H]1C2=O 44681298 ULDJWIXKVBYNMQ-KZHJIPFUSA-N 460.438 4.373 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 56874765 LLFIMDUWAVPJEJ-BBSZHOAMSA-N 464.687 4.419 0 1 JIAF in-vitro COC(OC)[C@@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82061052 KQRRGYWDSSOYDD-PKTZIBPZSA-N 456.583 4.064 0 1 JIAF COc1cc(-c2nc(NCCc3ccc(C)cc3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82144026 YIDBFXXWAZKENM-UHFFFAOYSA-N 476.577 4.368 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccccc1F 82217072 BYPNFEDEBQWOQM-UHFFFAOYSA-N 458.578 4.034 0 1 JIAF COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)(CCCC(C)C)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)N34 85532494 DCJPJLWYSNSKOZ-JVXHDFHASA-N 487.637 4.161 0 1 JIAF biogenic,in-vitro Cc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)n1 89469400 XSFWFFWJSGADAK-HXUWFJFHSA-N 462.941 4.344 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95679482 ACRGJWSVOQWLOA-UYXZNNOOSA-N 497.611 4.180 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95681091 KSGMCQNGSPAWRQ-GOHWNWGWSA-N 497.636 4.050 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95873848 OQHKJOVMVJAYBA-CERRFVOPSA-N 470.569 4.147 0 1 JIAF CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1 113489602 YPTKGBCGUFSSDU-UHFFFAOYSA-N 456.474 4.220 0 1 JIAF CCC[C@H](Nc1cncc(-c2ccc(NC(=O)N3CCN(C)CC3)c(OC)c2)n1)c1cccnc1 136618669 YBYILLSZJMWDRH-NRFANRHFSA-N 475.597 4.280 0 1 JIAF CCOC(=O)N=[S@](C)(=O)c1ccc2cc1NCCCCNc1nc(ncc1Br)N2 137917550 NCGXCAXJTGUXBR-GDLZYMKVSA-N 483.392 4.214 0 1 JIAF O=C(NO)c1ccc(CNC(=O)c2nc(-c3nc4c(s3)CCCC4)sc2C2CC2)cc1 147369684 BRGHNGRVZSFLGW-UHFFFAOYSA-N 454.577 4.072 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1[C@]21N=C(N)N(C2CC2)C1=O 150199231 YLZQQJMZZZKPJX-LRARRHDQSA-N 484.522 4.414 0 1 JIAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ccc(C(F)(F)F)cn3)cc1[C@]21N=C(C)C(N)=N1 169708547 OAMAZEDOCLMRJG-FXLJNVFASA-N 485.510 4.469 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)C(C)(C)C3)cc2)n1 205184578 ZUSUQVVEAKBKTO-SIKLNZKXSA-N 466.630 4.157 0 1 JIAF Cc1onc(-c2ccccc2)c1CN1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220235103 CGGWBRMCTQGFMF-UHFFFAOYSA-N 468.560 4.306 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 254112406 DNFJSIPZGYBGON-HBKZRGTISA-N 468.546 4.364 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@H](C)CN(C)C 299880404 MFNMIXKMMGRLKZ-VQUVXCFPSA-N 492.389 4.145 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(C5=Cc6cccc(O)c6OC5)nc4c3)cc2)CC1 586908045 LUQROUXIXXQWEZ-UHFFFAOYSA-N 495.583 4.201 0 1 JIAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC(=O)[C@H](n1cncn1)[C@@H]3c1ccccc1 586986678 FAVVKVPWCPGAFN-AMGIVPHBSA-N 458.477 4.242 0 1 JIAF O=C1C[C@H](Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c2c(Br)cccc2O1 587004074 QEFRIOCILBXTKV-LURJTMIESA-N 461.625 4.375 0 1 JIAF Clc1ccc(-n2cc(-c3nc4c(I)cnc(Cl)c4[nH]3)nn2)cc1 587076379 RQQROKPBAAUOLG-UHFFFAOYSA-N 457.062 4.117 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc([C@H](N)N=O)cc3[nH]2)CC1 587091841 PSVPBDYSMYVNKN-OAHLLOKOSA-N 457.453 4.092 0 1 JIAF Nc1nc(O)c2nc([C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2n1 587221679 HDMBLLVMCDLJHQ-NRFANRHFSA-N 478.512 4.269 0 1 JIAF C[C@@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344874 OBRZAGDHJZJCCK-IAPPQJPRSA-N 491.515 4.043 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@@H]2CN1C(=O)OC(C)(C)C)CC(=O)c1cc(C)cc(N)c1O3 587401723 WRUTYNFSMGJYKM-HVIULFBWSA-N 472.582 4.270 0 1 JIAF O=C1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(Br)cc2O1 587546081 NRGGNFCVMNEKLE-UGKGYDQZSA-N 453.244 4.321 0 1 JIAF O=C(O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(Br)cc2O1 587548144 SGEDELPUVYWAEB-AUSIDOKSSA-N 481.254 4.373 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587566879 ZSJWOBDAVNRIQA-UHFFFAOYSA-N 471.392 4.279 0 1 JIAF COC(=O)C[C@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580763 DJYLARTZPNKSLT-WFMHVWNISA-N 497.544 4.303 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)Oc3ccc(Br)cc32)N1 587679206 DUUYQABSVSGTJB-DYBLOJMWSA-N 455.121 4.438 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 587710184 BZRJYUGYBCYTHJ-HUTHGQBESA-N 464.278 4.172 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOC[C@H]2[C@@H](C)NC(=O)OC(C)(C)C)N1 587757486 VINNFHUTNKJOMY-ZCGOYUJASA-N 457.384 4.267 0 1 JIAF O=C(O)CCC[C@@]1(c2ccc(Cl)c(F)c2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962648295 ZIVVMAFUIIRTAV-QRWLVFNGSA-N 475.822 4.475 0 1 JIAF O=C(O)c1ccc(COc2ccccc2[C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963220597 DZAXEZDEHVAWPH-NOZRDPDXSA-N 454.482 4.200 0 1 JIAF CCC(=O)[C@H](C(=O)OC)[C@@]1(CC)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963855066 QQUQSYFPQALNCC-IUBQTAPSSA-N 461.555 4.005 0 1 JIAF O=[S@@](CCN1CCN(C[C@H](O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1 1772588394 MACFTPBZAOCTFN-URNDWHGUSA-N 498.639 4.024 0 1 JIAF O=C(N[C@@H]1CCOC1=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772638627 WOMPJYGPORJEIA-OGECGYFKSA-N 456.527 4.325 0 1 JIAF COc1cc(NC(=O)N2CCC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1 1857550962 WVBBQQUVHYJHLA-UHFFFAOYSA-N 481.944 4.244 0 1 JIAF C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cc(F)cc(Cl)c4)cn3)CC2)n1 1857596690 VKJYRFNBGGPGJM-BLLLJJGKSA-N 460.872 4.239 0 1 JIAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Br)cc23)CC1 1857749648 MWMOCOHBGRTIEW-QFIPXVFZSA-N 494.437 4.062 0 1 JIAF O=C(N[C@H]1C[C@H](c2nnc(-c3nccs3)n2-c2ccccc2F)C1)c1ccnc2cccnc12 1911578638 VJGJUSYNOCTGBZ-SHTZXODSSA-N 471.521 4.149 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)[C@H]2O 2356561637 CXVKTGXJWYRTOT-ZACBOIFISA-N 472.578 4.092 0 1 JIAF CC(=O)O[C@H]1[C@H](C)C=C[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]2[C@@H](O)CC(C)=C[C@H]1OC(C)=O 2356734110 RRUVFTNSKBGGIY-NYVZMXINSA-N 464.599 4.127 0 1 JIAF C[C@@H]1O[C@H](OCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356734644 FVKMIXWYNVQFGG-CWYGMBDRSA-N 461.555 4.411 0 1 JIAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764816 VPAICPYGFLYGEM-RBBKRZOGSA-N 451.567 4.039 0 1 JIAF COc1ccc(C2=C(C(=O)O)[C@H](c3ccc4c(c3)OCO4)Oc3ccc(O[C@H](C)CO)cc32)cc1 13473388 RWKYOAIDAXDHKV-WZQKQDCOSA-N 476.481 4.204 0 1 JIAF O=C(/C=C/c1ccc(F)cc1F)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28330775 BPKTWTBPLSPXSU-ZKKXHLJNSA-N 465.740 4.172 0 1 JIAF CCN[C@H](C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 36435936 FVOXBJLRXMOOSR-QRQCRPRQSA-N 490.000 4.387 0 1 JIAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCCN(C)C)c3)nnc2c1 38256868 KZCMQDWEVKEHLN-UHFFFAOYSA-N 490.633 4.201 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72108080 TWDSYKIINURWKN-GPXOXTDOSA-N 466.541 4.390 0 1 JIAF COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1c[nH]cn1 84728884 QRYKVQOFMCWTKW-UHFFFAOYSA-N 451.552 4.095 0 1 JIAF CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(Cl)c2c1=O 88345828 MYHJEPVBOIEKTF-UHFFFAOYSA-N 460.925 4.379 0 1 JIAF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccc(O)c3)cc2)[nH]1)C(C)C 95602840 OHJTWARQQYYRAN-GOTSBHOMSA-N 462.550 4.493 0 1 JIAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccccc2)O3)cc1 95702961 HOICHXXLPOYXSK-IZVMNLJQSA-N 489.616 4.109 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N(C)[C@H]3CO)cc1 95878312 DCJAKCJIDUJEPP-MZBJOSPHSA-N 482.577 4.064 0 1 JIAF CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cc1 96169599 NDTNQPJKGSCGGP-UHFFFAOYSA-N 477.590 4.018 0 1 JIAF COc1ccccc1Nc1ccc2c(cnn2-c2cccc(C(=O)NCCCN3CCOCC3)c2)c1 96906416 OHKRUIUXHOQZPL-UHFFFAOYSA-N 485.588 4.230 0 1 JIAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]1c1cccc(Br)c1 102368032 TZFVDTOJNVFXCT-AIRBMXIASA-N 450.329 4.419 0 1 JIAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@@H](N[C@H](CC(C)C)C(=O)O)C(=O)NCc1ccccc1 113900044 LFUUKSBWHVKXAA-IFMALSPDSA-N 499.995 4.444 0 1 JIAF COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc(C)cc1 140481519 WARQBRAPFLKGEM-GUYDGBRCSA-N 455.558 4.123 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1cccnc1OCCO 169695284 QRUOOAMLMIBOOS-NHCUHLMSSA-N 478.570 4.070 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cccc(Cl)c2Cl)cn1 217370917 VNCQUMNGFZCPNY-XHBSWPGZSA-N 475.336 4.120 0 1 JIAF CC[C@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1[C@H]1CCC(F)(F)C1 261163335 RHIJMDNVEPLDED-IRXDYDNUSA-N 456.472 4.218 0 1 JIAF COCCOc1ccc2cc1CN(C)CC=CCOCc1ccc(s1)-c1ccnc(n1)N2 299815210 GBFWZCHKVJJGKE-UHFFFAOYSA-N 452.580 4.492 0 1 JIAF Cn1ccc(=Nc2ccc(C(=O)Nc3ccc(N=c4ccn(C)c5ccc(N)cc45)c(N)c3)cc2)cc1 377848948 YHDPSDFWPACUND-UHFFFAOYSA-N 489.583 4.398 0 1 JIAF COc1ccc(C[C@H]2c3ccc(NC(C)=O)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 473094900 WQHSCAROEWUZMT-SANMLTNESA-N 487.600 4.121 0 1 JIAF CC1(C)N=C(c2ccc(-c3c[nH]c4ccccc34)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O 473114060 LRPAHVDIDTWWBL-GOSISDBHSA-N 454.574 4.461 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(OCCN(C)C)cc3[nH]1)C(=O)OC2 586916237 XDENURDDRKJJBI-OMCISZLKSA-N 479.577 4.318 0 1 JIAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Br)cc(Cl)cc3[nH]2)cc1 586946875 UJEPAZPBKUDMRX-ZDUSSCGKSA-N 470.776 4.103 0 1 JIAF O=C(CCc1nc2cc(Br)cc(Cl)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024398 YIQGCZYSWCDVON-UHFFFAOYSA-N 463.748 4.464 0 1 JIAF Cc1c(NC(N)=O)cccc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587238495 AKULLSVQMROKDI-UHFFFAOYSA-N 497.603 4.029 0 1 JIAF CC[C@@H]1[C@H](C(=O)OC)[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583808 VCISEAFSHNDIFP-AEHMJXFNSA-N 497.544 4.301 0 1 JIAF COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1S(=O)(=O)C(F)F 587719605 QWJNFYIBJDXPAM-OVWNDWIMSA-N 478.330 4.391 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc2cnn(C)c2)N1 587756685 DUQKYCGXYRLBLD-JOTOCRJQSA-N 481.410 4.281 0 1 JIAF CC(=O)Oc1ccc(C(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC(C)=O 587810287 KHODTHQTCOSDQK-MYODQAERSA-N 492.341 4.461 0 1 JIAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)(F)F)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962948971 BWXZQEZWKIOJHK-FQEVSTJZSA-N 475.433 4.164 0 1 JIAF COc1ccc(N(C(C)=O)c2nc([C@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cs2)cc1 962977922 PPUUEBLLVKYVLE-OXQOHEQNSA-N 493.919 4.456 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(C(Cl)=C(C(=O)O)c3ccccc31)N(C(=O)c1ccccc1N)CC2 963136989 HFWXVNAAMYBWOF-MHZLTWQESA-N 490.943 4.276 0 1 JIAF CC(C)OC(=O)C[C@]1(C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963929008 QXFKBVLEOCOUOE-HSZRJFAPSA-N 457.962 4.386 0 1 JIAF CCCc1c(-c2nc(-c3ccc([C@H](O)CN4CC[C@@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1 1857542740 FTIRVEBTARAWRH-IFMALSPDSA-N 488.544 4.451 0 1 JIAF CCn1cc(C(CC)(CC)c2ccc(OC(=O)CCC(=O)O)c(C)c2)cc1C(=O)NCC(C)(C)O 1857655234 NAGGPTMMPUPFGE-UHFFFAOYSA-N 486.609 4.193 0 1 JIAF O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(Br)cccn12 1911578131 SUPQFIADWRBCSZ-UHFFFAOYSA-N 486.439 4.076 0 1 JIAF Cc1cc(OCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c2c3c(c(=O)oc2c1)CCC3 2356541152 PCRYYQYIAGNVSP-UMGZELPOSA-N 488.628 4.391 0 1 JIAF C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)C[C@H](O)[C@]3(C)CC[C@]21C 2356718815 HFGFIRVGLTVCJV-LPVRJHSNSA-N 490.725 4.055 0 1 JIAF CC1=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@@H]2[C@@H]1C=CC=CC=CC=C[C@@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C 2356811163 BETWJVSOUGHVOY-CIENWKNTSA-N 452.591 4.489 0 1 JIAF CCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1 61923904 JEWFHEOZMNUBKU-ZNZIZOMTSA-N 490.604 4.399 0 3 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 770800 WPFZZAUDBGXWOO-MDBQKXLBSA-N 488.584 4.296 0 1 JIAF COc1ccc(CNC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2109665 DXDOWYDZRXAMJE-GDLZYMKVSA-N 494.551 4.347 0 1 JIAF biogenic CO[C@]12CC[C@@]3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5 3830342 RMRJXGBAOAMLHD-GWJDMVDTSA-N 467.650 4.414 0 1 JIAF COc1cccc(Nc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1 4238993 FUADKFRWZOHTNF-LJQANCHMSA-N 463.925 4.438 0 1 JIAF CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(N)c2)[C@H]1O 13553987 STEYOPYSZKLUJY-DNQXCXABSA-N 459.656 4.239 0 1 JIAF CC(C)[C@@H](CNc1nccc(OCc2ccc(Cl)cc2Cl)n1)NC(=O)[C@@H]1CCCN(C)C1 28567886 NWOFAIGNVNRPDV-OXQOHEQNSA-N 480.440 4.257 0 1 JIAF CN1CCN([C@@H](CN2CCN(CCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 28646126 LEKKRGFWNRBEDN-LJAQVGFWSA-N 460.641 4.128 0 1 JIAF O=C([C@@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 29544765 WTBHVOQNZMKVDC-VSGBNLITSA-N 494.724 4.136 0 1 JIAF CCCCCN(C)C(=O)c1coc([C@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 36190148 FYKCCCZUJJEMQA-FMRHZRETSA-N 454.567 4.458 0 1 JIAF c1ccc(Oc2ncccc2-c2noc(CN3CCCN(C[C@@H]4COc5ccccc5O4)CC3)n2)cc1 40424119 YWALOGYVALOLTL-JOCHJYFZSA-N 499.571 4.272 0 1 JIAF COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCOCC1 40566121 PBEBNQYLOCTQOU-UHFFFAOYSA-N 463.361 4.143 0 1 JIAF CCCOC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 43397070 FJEZEWXRDXUEJD-TTWYFBOPSA-N 452.591 4.485 0 1 JIAF CN[C@H]1[C@@H](OC)C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)O[C@@H]1C 44361795 VPLNNEMLBWLRFQ-BQZCUTETSA-N 491.713 4.472 0 1 JIAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cc(Cl)ccc2[nH]1 45287756 UCTGCXLZVIVMAQ-QFIPXVFZSA-N 461.905 4.499 0 1 JIAF Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)no1 59068610 JZNABXYYUQKYEX-AJTFRIOCSA-N 476.544 4.162 0 1 JIAF Cc1c(S(=O)(=O)N2CCC(=O)c3ccc(N4CCN(C)CC4)cc32)sc2ccc(Cl)cc12 66263476 LIMSHPZPRXEEFE-UHFFFAOYSA-N 490.050 4.397 0 1 JIAF COc1cccc(CNC(=O)[C@H]2CCCN(C(=O)c3csc(Nc4ccccc4)n3)C2)c1OC 82081315 CEOIAHFSSWFRML-SFHVURJKSA-N 480.590 4.073 0 1 JIAF COc1cc2nc(N3CCCN(C(=O)c4ccoc4)CC3)nc(NCc3ccccc3)c2cc1OC 82118867 DHVDNTDORAQZPF-UHFFFAOYSA-N 487.560 4.205 0 1 JIAF CCCC[C@H](CC)CNc1nc(NCCCN2CCN(C)CC2)nc2cc(OC)c(OC)cc12 82128257 UMPSBJIEZJUJLY-FQEVSTJZSA-N 472.678 4.325 0 1 JIAF COc1ccc(-c2nc(C(=O)NCc3cccc(F)c3)c(CN)o2)c2ccc(C(F)(F)F)nc12 84615382 QSCJWBXGGNYDSG-UHFFFAOYSA-N 474.414 4.445 0 1 JIAF CS(=O)(=O)Nn1c(Sc2ccc(F)cc2F)nc2sc(-c3ccccc3)cc2c1=O 84740368 JPUBGUSJRFLBAK-UHFFFAOYSA-N 465.528 4.058 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95681000 JPNIXWGMFZUKBH-UYXZNNOOSA-N 497.611 4.180 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O 95702238 VJIXGHFEJSVHCN-VHSZZVNMSA-N 494.657 4.254 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 95708764 ICWDWFFDSRPFBF-GGUMNFRJSA-N 496.583 4.172 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@H]1CO 95877476 UNWVXLXURJMBRN-AMDXRBSFSA-N 452.551 4.055 0 1 JIAF CCc1cnc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4ccc(OC)cn4)CC3)C2)nc1 96283996 JYDQZHGILUYIQT-HHHXNRCGSA-N 497.643 4.264 0 1 JIAF COc1ccc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cc1 96907440 WXGVTZYUTNQLMV-FQEVSTJZSA-N 471.517 4.183 0 1 JIAF Cc1c(C(N)=O)sc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c12 98084362 MYWMBDAEOMRDBP-UHFFFAOYSA-N 484.990 4.239 0 1 JIAF C[C@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1cccnc1 100103279 DTEDZZYCGKVNNV-JBWZMHJWSA-N 471.592 4.176 0 1 JIAF O=C(O)CCc1ccccc1C[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NC2CCCCC2)co1 100757466 JIIFXFMPPVBISA-LKFPXLSTSA-N 452.551 4.258 0 1 JIAF CC[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C1=O 100892600 MNZKKAABVMTCFU-XZOQPEGZSA-N 462.590 4.478 0 1 JIAF CNc1ccc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ccc(-c4cnn(C)c4)cc23)cn1 103129527 FNIVQLRCXVGJSR-IBGZPJMESA-N 470.533 4.216 0 1 JIAF Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)OCC(F)(F)F)c1C 103229857 PTRHKBLJKYCVLV-ZSHCYNCHSA-N 452.433 4.354 0 1 JIAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(F)cc3)[C@H]2c2cccc(Br)c2)no1 110937593 TYIYEDPGYQRAKT-QZTJIDSGSA-N 457.255 4.041 0 1 JIAF CC[C@@](c1ccc(C(F)(F)F)cc1)([C@H](O)C(F)F)n1ncc2c(NS(C)(=O)=O)cccc21 142041594 FXBAUZLTWRVSNU-IEBWSBKVSA-N 477.455 4.206 0 1 JIAF CCNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12 144097220 LADINSLSXUQSSS-AWEZNQCLSA-N 455.497 4.208 0 1 JIAF COc1cccc(N2CCN(C(=O)c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)c1 167132280 NMMFXKPOSHAKMM-UHFFFAOYSA-N 456.546 4.205 0 1 JIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC(C)(C)CN4CCOCC4)cc3)oc2c1 168462156 NZLNXDFVVASMPK-SFHVURJKSA-N 476.577 4.235 0 1 JIAF COc1ccc([C@H]2C(=O)[C@@H](c3ccc4c(c3)CCCC4)N=C3S[C@@H](C)C(=O)N32)cc1OC 169343396 MHNGKGYICJWOTJ-CUJSYCCXSA-N 450.560 4.268 0 1 JIAF OCCOc1cc(CC2CCN(CCc3ccc4c(c3)[C@H](O)CCO4)CC2)ccc1Br 169703921 HZCQCGLFELVCGS-HSZRJFAPSA-N 490.438 4.133 0 1 JIAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CC3CCN(C)CC3)c2)cc1 199936628 AJJUYNDFYWJVLC-UHFFFAOYSA-N 452.624 4.389 0 1 JIAF COc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5ccccc5OC)c(=O)c34)C2)cc1 200505023 VOPCEEALQUTYHL-IBGZPJMESA-N 461.587 4.171 0 1 JIAF NC(=O)c1nn(-c2ccc(/C=C\CO)cc2)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2 203122799 PIJVIZGTDIGZNM-IHWYPQMZSA-N 499.958 4.043 0 1 JIAF C[S@](=O)(CCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC(=O)C(F)(F)F 204938301 LAXOPSMOSMZQRO-YTTGMZPUSA-N 466.441 4.098 0 1 JIAF CCOc1ncc2ccccc2c1C(=O)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 221043130 IFMSSEWEMSGQMB-UAGQMJEPSA-N 457.456 4.300 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@]3(O)COC(=O)C3)[C@]12C 255280998 XNIAYLYURQDDLT-XPDWWOLISA-N 472.622 4.380 0 1 JIAF CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1 299864826 MYYVXCYCFBDWBW-NDEPHWFRSA-N 490.692 4.321 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)c(OCC(N)=O)c(OCC)c1)CC2=O 587457270 XFFDONTZOCUQCG-SFHVURJKSA-N 478.339 4.077 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587762122 DJCVDQNLROJXIS-ZSEKCTLFSA-N 474.330 4.231 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587795937 JSOMKTQAGOSLIG-JMGHSTIFSA-N 464.331 4.126 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@]1(c3ccccc3C[C@H]1N=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636302 VZOIXPJPAFVCRX-BPYKYCOYSA-N 450.491 4.070 0 1 JIAF O=C(OCc1ccccc1)N1CC[C@]2(CC[C@@]23c2ccccc2C[C@]2(C4CCC4)C(=O)NC(=O)N23)C1 962667137 MRNXKOBYZIOEMB-SSBOKUKZSA-N 485.584 4.351 0 1 JIAF COC1=C(c2ccc(OC)c(OC)c2)Oc2ccccc2[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962936729 QLCCLEZJMNWVGL-GDLZYMKVSA-N 486.568 4.203 0 1 JIAF CN(C)CCOc1ccc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1Br 962971104 GVLNOJHKNWBQST-HNAYVOBHSA-N 489.744 4.009 0 1 JIAF CCOC(=O)c1[nH]c(C)c([C@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c1C 963136893 HBURRORQYPJMIM-MUUNZHRXSA-N 491.588 4.370 0 1 JIAF COC(=O)CC[C@]1(c2ccc(Cl)cc2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963148367 PYVMHTIKTJQHHB-ZHRRBRCNSA-N 480.970 4.240 0 1 JIAF COc1cccc([C@@]2(c3ccc(C)cn3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963148829 OPRMHFXVWGOQAG-UQBPGWFLSA-N 481.574 4.393 0 1 JIAF N=C(N)N1CC([C@@H](NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)C1 1857543917 IYCJAQZQGWQTFO-QHCPKHFHSA-N 494.488 4.415 0 1 JIAF Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cncnc4)cc(Cl)cc32)cc(C)c1F 1857762129 KEOZXANMXIKBDA-UHFFFAOYSA-N 450.949 4.361 0 1 JIAF CC1=C[C@@H]2CC3=C([C@H](O)C[C@]4(C)[C@@H]3C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5CC[C@H]34)[C@@H](C)[C@@H]2OC1=O 2356521711 JDOHERDAOGEJFF-KUOSDYGBSA-N 494.628 4.177 0 1 JIAF O=C(OCc1cn([C@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccccc3)C[C@@H]2O)nn1)c1ccccc1 61923912 GMYBBXASCJFCTF-ZNZIZOMTSA-N 488.588 4.091 0 3 JIAF CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O 61959750 NBWWWPWXCQJAEN-HULNYRCFSA-N 487.383 4.344 0 3 JIAF CN(C)S(=O)(=O)c1ccc2oc3nnc(SCc4csc(-c5ccccc5)n4)n3c2c1 3393613 WSQQQDQOFILXRU-UHFFFAOYSA-N 471.589 4.142 0 1 JIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)cc1OC 4076410 KSPVXOKWPZYLCB-XNMGPUDCSA-N 473.573 4.221 0 1 JIAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccccc1OC 4078988 RBWPKLIPNITNLC-AOYPEHQESA-N 459.546 4.178 0 1 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)cc2OC)cc(OC)c1 4296143 KSYNMVKWRHIOBJ-XNMGPUDCSA-N 490.556 4.172 0 1 JIAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCOCC2)cc1 13490290 LHIKIUGGPSXLJE-VWLOTQADSA-N 483.609 4.114 0 1 JIAF CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c(C(=O)O)c1 13831909 GQEIJSFVVGCDQV-LFIBNONCSA-N 468.531 4.443 0 1 JIAF CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc2c(C(=O)O)c(N)ccc2[n+]1[O-] 13832530 UNYOPZXAPXUAHQ-UHFFFAOYSA-N 497.515 4.131 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1 13861021 GKCRROLRCQXGSL-RTBURBONSA-N 489.540 4.228 0 1 JIAF CCOC(=O)c1cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1C 13861611 VMMCJEANRMMEHI-UHFFFAOYSA-N 453.495 4.091 0 1 JIAF O=C1[C@H](Cc2ccccc2)N=C(N2CCN(Cc3ccccc3)CC2)N1c1ccc(Cl)cc1 21538203 FIPJGFYELIRRGL-VWLOTQADSA-N 458.993 4.472 0 1 JIAF Cc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@@H](n3cnc4c(NC5CC5)nc(N)nc43)C1)OC2 26728150 IRYJGKPAUCFPPO-BMWKSWPISA-N 468.454 4.142 0 1 JIAF CS(=O)(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 34753283 NCIAOAAFFQTLIX-UHFFFAOYSA-N 493.564 4.267 0 1 JIAF COc1cccc2c(CCCN(C3CCC3)[C@H]3COc4c(F)ccc(C(N)=O)c4C3)c[nH]c12 40413932 RSLKSFZREXEPHC-GOSISDBHSA-N 451.542 4.205 0 1 JIAF in-vitro O=C1CS[C@H](c2ccc(O)cc2)N1c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 40918161 DWEJLBSVUCQALG-LJQANCHMSA-N 493.599 4.139 0 1 JIAF O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1 66150790 DMQIMKFFQYYLKW-KRWDZBQOSA-N 462.377 4.043 0 1 JIAF O=C(Cc1csc(-c2ccc(OCCN3CCOCC3)cc2)n1)NCc1ccccc1Cl 72118356 QPTVKHSUWDBRQM-UHFFFAOYSA-N 472.010 4.033 0 1 JIAF O=C(OCc1cn([C@@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccccc3)C[C@@H]2O)nn1)c1ccccc1 72138460 GMYBBXASCJFCTF-CYXNTTPDSA-N 488.588 4.091 0 1 JIAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 73196924 GQSPBISMKMRACU-SANMLTNESA-N 476.592 4.199 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)/C=C/c2ccccc2OCC)C1 82207419 XPSQYXDLOXSTOE-JCZFHWCVSA-N 482.596 4.383 0 1 JIAF CCCN(CCCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2nc(N)sc2C1 95577237 HFGNKYGWNOCWPA-NRFANRHFSA-N 494.709 4.014 0 1 JIAF O=C(c1ccccc1)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 95580250 BEZYTRMPXVJZLL-UHFFFAOYSA-N 452.498 4.163 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(=O)c2ccc(F)cc2)CC1 95868474 YJYNPEGCZMPXGV-VWLOTQADSA-N 491.607 4.259 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@H](CO)N3)c1 95877611 MBZMHWVETCROEO-HFRGRHLUSA-N 468.550 4.040 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnn(C)n5)CC4)nc3cc2Cl)CC1 100423441 RZCBOZFAZHVGKU-FVUUGDKNSA-N 475.066 4.090 0 1 JIAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2ccsc2)co1 101135202 KAVIMWXSTVLBFP-INIZCTEOSA-N 465.531 4.318 0 1 JIAF COc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)cc1Br 103930529 RRBAKRXARKHEFQ-FQEVSTJZSA-N 461.356 4.125 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 118936970 FYYIHVSEGVWNCF-BIECZJNNSA-N 458.639 4.158 0 1 JIAF endogenous,in-man C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1 169727809 UDJDOFKOOAFZRH-ARJAWSKDSA-N 473.577 4.360 0 1 JIAF Cc1ccc2c(NC(=O)N3CCC[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3)cn(C(N)=O)c2c1 205054259 ZUWVNNKCVIFOLK-SFHVURJKSA-N 489.454 4.410 0 1 JIAF O=C(c1ccncc1)[C@@H]1C(=O)c2ccccc2[C@@H]1[C@]1(O)c2ccccc2C[C@@H]1[C@@H](O)c1ccncc1 254075165 DPCWJOJSRMXKQG-KACYJRNJSA-N 476.532 4.049 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299876590 FYCBGWZUMIUHGS-DCWAFBHJSA-N 498.664 4.085 0 1 JIAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc3ccc(O)c1c23 586992933 BKBGMABSKNAYDH-KRWDZBQOSA-N 486.549 4.276 0 1 JIAF Cc1c(Br)ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c12 587184737 VFQKKPABQVUHQW-CYBMUJFWSA-N 456.125 4.481 0 1 JIAF COC(=O)c1cc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2cn1 587193459 ARHZXUTUWPLVQD-UHFFFAOYSA-N 456.502 4.168 0 1 JIAF O=C(O)c1cc(Br)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587324568 RKCQBQJJHSUPSN-MBSDFSHPSA-N 498.260 4.199 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)c(I)nc1Cl)[C@@H](C2)C3=O 587427142 HBIZPCUYQRLGTF-RMLUDKJBSA-N 462.070 4.490 0 1 JIAF COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4ccc(OC)c(OC)c4)Oc4ccc(C)cc41)[C@@H](C2)C3=O 587456331 TYANFTFQTVVJHQ-OOXLZHEQSA-N 472.493 4.367 0 1 JIAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 587512419 DFGDMIYCWBVZAB-RPPIVITFSA-N 479.573 4.295 0 1 JIAF Nc1c(C(=O)O)ccc2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587582264 ZGUPKASBRUTUDY-DFHRPNOPSA-N 479.444 4.122 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(OC)cc3O)c(=O)c3ccccc23)c(O)c1 587668043 ZLRJVFQSVKJYHP-UHFFFAOYSA-N 459.502 4.018 0 1 JIAF COc1ccc(Br)cc1[C@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587681210 QVMPIMFRGMVTFP-NIVTXAMTSA-N 473.136 4.222 0 1 JIAF COc1ccc(/C=C/[C@]2(C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807302 MSEALLREEFTSCX-PYZLOHKOSA-N 450.304 4.133 0 1 JIAF CC(=O)Nn1c(S)nnc1COc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2Cl)C1 653699911 MXRWARWDVJKFPV-GOSISDBHSA-N 478.361 4.408 0 1 JIAF Cc1n[nH]cc1[C@H]1c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962475601 PEYCSYBBOSFZSQ-RSXGOPAZSA-N 480.524 4.463 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C(=O)O)[C@@H](C)CC 962991947 WAPYBVJUYPHKIE-LMKMVOKYSA-N 473.953 4.341 0 1 JIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1cccc(I)c1)c1ncco1 963633486 IMZAYKIXUNDKRG-LRTDBIEQSA-N 476.314 4.123 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)cn1 1772589854 HZPMQMATNFFSEH-INIZCTEOSA-N 472.467 4.422 0 1 JIAF Fc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1 1857603567 MRUQKJACXWGSTF-UHFFFAOYSA-N 456.569 4.205 0 1 JIAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@@H](c4ccc(Br)cc4)C3)cc2)ccn1 1857645095 NNPYGYRWOSOUQC-LJQANCHMSA-N 451.324 4.435 0 1 JIAF CC(=C[C@H]1[C@@H]2[C@H](C)CC[C@@H](O)[C@@]2(C)C=C[C@H]1C(C)=CC[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(=O)O 2356328574 XGCLWUDSOKKOLH-HHSURECDSA-N 492.697 4.334 0 1 JIAF CC(=O)O[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)C[C@@H]3OC[C@]4(CC[C@H](O)C[C@]14O)[C@@]23O 2356468354 YFELDVCHWPQROP-WMVNNUGNSA-N 490.681 4.149 0 1 JIAF C[C@@H]1C2=C3C=C[C@H]4[C@](C)(CC[C@H]5[C@@](C)(CO)C(=O)CC[C@]54C)[C@]3(C)C[C@H](O)[C@]2(CO)CC[C@H]1CO 2356521316 RTTKAJBMTZQUIO-RJUIBUCXSA-N 486.693 4.041 0 1 JIAF CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356790456 FPFYJFFCMJMYIE-MRUNTJANSA-N 492.741 4.132 0 1 JIAF COc1ccc(-c2cnc3c(NC=O)cc(-c4cc(OC)c(OC)c(OC)c4)cn23)cc1OC 61926800 LLIVDCDGHUQHPS-UHFFFAOYSA-N 463.490 4.280 0 3 JIAF O=C(NCc1ccccc1)[C@H](c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 95567286 LCQIUVJNDAFOCX-NSOVKSMOSA-N 483.612 4.034 0 3 JIAF COc1ccc(OC)c(N2C(SCC(=O)Nc3cc(C)on3)=NN/C2=C2/C=Nc3ccccc32)c1 104036570 BADKUBUEXILHQQ-HAVVHWLPSA-N 490.545 4.137 0 3 JIAF COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C 199747830 AONRDEWDLHPIBP-UCKBODCLSA-N 496.648 4.314 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 769650 NDGWMUKIASPHLG-RCZSKKKRSA-N 484.622 4.032 0 1 JIAF COc1ccc(OC)c([C@H](C)NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(C)cc4)c32)c1 8589093 NJNQXIAOQSARIO-SFHVURJKSA-N 474.561 4.007 0 1 JIAF COc1cccc(Cc2nc3cccnc3n2C2CCN(C(=O)c3[nH]nc4c3CCCC4)CC2)c1 11912164 XXMZYIDRNXEQOZ-UHFFFAOYSA-N 470.577 4.110 0 1 JIAF CCCCN(CCCC)C(=O)CN1C[C@H](c2cccnc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 13760925 YVUPBKZFPLNWMD-ARMFNRFLSA-N 467.610 4.360 0 1 JIAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N(C)C(C)=O)cc2)CC3)cc1 14969499 JEEDSFZNOOUNBM-UHFFFAOYSA-N 458.440 4.085 0 1 JIAF CC(C)[C@H](C(=O)N[C@@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958384 BUALWVOPQJRNSZ-UWMNEONRSA-N 458.562 4.105 0 1 JIAF biogenic O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H](c2ccccc2)c2cccs2)CC1 22934353 MKUYHJWPFUGRPG-AMGIVPHBSA-N 459.615 4.443 0 1 JIAF CCC(CC)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1 25200504 NCSFAHJYZOBXEW-SIKLNZKXSA-N 453.970 4.485 0 1 JIAF biogenic CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3C[C@H]4CC[C@@H]3C4)cc2)cc1 28571923 YPUKHYLHEUJWGC-CDXJDZJCSA-N 463.607 4.227 0 1 JIAF COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C 34443246 BUNMNJYWFBDRLS-QHCPKHFHSA-N 468.594 4.247 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C(F)F)c2)CC1 34947294 SXBWNENFIQGMLK-FCHUYYIVSA-N 466.519 4.195 0 1 JIAF O=C1CC[C@@](c2ccc(F)cc2F)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 40957170 BJFMBQBPMWUGFF-QHCPKHFHSA-N 477.349 4.314 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4cscn4)cc3)CC2)c2ccccc21 45285925 YJMQVJHHZCJXPU-UHFFFAOYSA-N 468.604 4.155 0 1 JIAF O=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)[C@@H]1COC(c2ccc(Cl)cc2)=N1 49071143 JNPDCWRUTYMDGN-DEOSSOPVSA-N 487.947 4.234 0 1 JIAF COc1cncc(-c2cccc([C@]3(c4ccc(OC(F)F)cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1 73313105 GIMSIOKOSRIQLD-VWLOTQADSA-N 499.468 4.280 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccco2)cs1 82069028 AYVDPDQMEOSHDF-NRFANRHFSA-N 475.570 4.459 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccc(O)c2)nc2c(NCCc3ccccc3F)ncnc21 82180646 RCVFKUWDOJCJRD-UHFFFAOYSA-N 474.540 4.005 0 1 JIAF COCCC[C@@H]1Oc2c(cc(OC)c3cc(O)ccc23)[C@H](O)[C@@H]1[C@H]1COc2ccc(OC)cc2[C@H]1O 85592965 ISWQBTJHCFBGQM-XKNXXUNJSA-N 496.556 4.142 0 1 JIAF biogenic,in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 95709440 YQGAKIQJRGADCP-RRQZXNHTSA-N 495.595 4.170 0 1 JIAF CC1=N[C@@H]2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccc(F)cc3)C[C@@H]2O1 96284549 WDPTXUVLMFMBCH-GGAORHGYSA-N 450.489 4.222 0 1 JIAF Cc1onc(-c2ccccc2)c1COc1ncc(C(=O)NC2CCOCC2)cc1Br 142286568 WODCUWGGRUCBKO-UHFFFAOYSA-N 472.339 4.295 0 1 JIAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cccs1 166372042 AUPADWFQWOIWBW-UHFFFAOYSA-N 485.501 4.299 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(CCC(F)(F)F)C1=O 201250069 TWPAIDDCERWFCM-XSIDSBFUSA-N 463.544 4.465 0 1 JIAF N[C@H]1CC[C@H](Nc2c(C(=O)NCCc3ccccc3)nc(Br)c3cccnc23)CC1 254133840 CWZJTOKFWZSIAE-QAQDUYKDSA-N 468.399 4.047 0 1 JIAF COc1ccc(COc2ccc(Cn3cnc4cc(C5=C[C@@]6(O)CCCN5C6)ccc43)cc2OC)cn1 473215471 OEPYXKHANLDDLG-LJAQVGFWSA-N 498.583 4.257 0 1 JIAF COc1cc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2cc1OC 586967628 CNFQDBSCYNRXAO-GASCZTMLSA-N 465.579 4.429 0 1 JIAF Cc1ccc(NC(=O)CSCCc2nc3ccc(I)cc3[nH]2)cc1 586970140 HFZUDARFUBKKFI-UHFFFAOYSA-N 451.333 4.390 0 1 JIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587113656 RPZGPKUEJKOYRI-QFIPXVFZSA-N 470.455 4.041 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc2c1 587148373 IOGJFNGNDAHYFE-CYBMUJFWSA-N 478.293 4.296 0 1 JIAF O=c1c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cn(C2CC2)c2cc(F)c(F)cc12 587173652 ZOTOEJYFNUKKHA-UHFFFAOYSA-N 460.444 4.217 0 1 JIAF O=C1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(Br)cc2O1 587546074 NRGGNFCVMNEKLE-DENIHFKCSA-N 453.244 4.321 0 1 JIAF O=C(C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)NC1CC1 587547614 MSFRLWPHDSOVQU-ATIYNZHBSA-N 477.900 4.141 0 1 JIAF Nc1ncc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cc1C(=O)O 587578741 XJLFEEJIDOGVDY-URXFXBBRSA-N 454.438 4.438 0 1 JIAF COC(=O)c1c(-c2cncc(Br)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587621519 WJSMQLFYYQIXBD-UHFFFAOYSA-N 450.090 4.418 0 1 JIAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587761161 SRMJKOHQWGZZDS-ZAMGYDSWSA-N 489.341 4.303 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811151 VNZCETUDJOPOQD-WHEQGISXSA-N 464.331 4.162 0 1 JIAF C[C@@H]1CN(c2cccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)S(=O)(=O)C1 587848121 ZRNFJPIGHZLXLH-LKBUQDJMSA-N 467.404 4.172 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCC(=O)c2ccc(S(C)(=O)=O)cc2)N1 587851003 UCLJFAUZUBSXNT-LRTDBIEQSA-N 468.388 4.404 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(-c2cn(C)nc2C)cc(C(F)F)n1 587869042 YTGRJNQVSYBUPG-UHFFFAOYSA-N 465.386 4.398 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1 587872652 PSEOTPONFOVHCQ-UHFFFAOYSA-N 468.492 4.478 0 1 JIAF O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2cccn3nccc23)C1 618016768 CMNQJORSRMZSSM-OAQYLSRUSA-N 459.521 4.384 0 1 JIAF CCNC(=O)c1cc(F)c(-c2cc3cnn(C4CCN(C(=O)OC(C)C)CC4)c3cn2)cc1F 653859570 IHNVRMAMWYNXJX-UHFFFAOYSA-N 471.508 4.308 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3csc(-c4ccc5c(c4)OCO5)n3)N12 962676069 XLNGWCIZQFBXIO-OFVILXPXSA-N 459.527 4.275 0 1 JIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](CC(C)=O)(C(OCC)OCC)N2C(=O)OC(C)(C)C 962720926 VSGIUMAETKYPKL-CLJLJLNGSA-N 493.572 4.050 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CC(C)(C)CC2=C1[C@]1(C)CC(=O)N(C3CC3)[C@H]1O2 963635714 NXGPPEWRYMGCMY-ZOOQQVAESA-N 452.595 4.265 0 1 JIAF O=C(O)c1ccc(C2(NC(=O)[C@@H]3C[C@@H]4C[C@H]4CN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 1772653099 BEUQPJMSVYNQEM-WFXMLNOXSA-N 458.480 4.420 0 1 JIAF COc1cc2ncnc(C3=CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2cc1OC 1857546581 SCKSCOFJFJTHMO-UHFFFAOYSA-N 459.424 4.475 0 1 JIAF NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)c(Cl)cc2Cl)n(-c2ccccc2)n1 1857612090 CISYJEGKDYOMML-UHFFFAOYSA-N 467.316 4.175 0 1 JIAF COc1cc2nc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(OC)c2cc1OC 1857652425 BILZMGRMIJNPTH-UHFFFAOYSA-N 463.578 4.293 0 1 JIAF COc1cc2nc(N3CCCCC3)[nH]c(=NC3CCN(Cc4ccccc4C)CC3)c2cc1OC 1857656411 SLBCEEJAFSDODV-UHFFFAOYSA-N 475.637 4.444 0 1 JIAF CCOC(=O)C1=C(N)Oc2cc3c(cc2[C@@H]1c1cc(Br)c(OC)c(OC)c1)CCCN3 1857771087 QTZPTWZDBQITKK-IBGZPJMESA-N 489.366 4.082 0 1 JIAF CCCCCCN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289478 WIBZRTRWQVVQHN-MBDNFAEBSA-N 451.533 4.233 0 1 JIAF CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)O[C@H](C)[C@H]1OC(=O)[C@@H](C)CC 2356800747 REHSNQDRMFVVHM-QFCRKXLFSA-N 489.609 4.207 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(OCC4CCOCC4)cccc3[nH]2)[C@H]2CC[C@@H]1C2 206018028 DMNUNVRXGCPVHS-GLDPYIMESA-N 467.591 4.283 0 3 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCOc1ccccc1 4044650 RAJDUQXQNZHITA-BDYUSTAISA-N 473.573 4.438 0 1 JIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCc1ccccc1N 4075599 GOWXOEDMNPBSHW-AOYPEHQESA-N 458.562 4.142 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H](C)CN(C)C 4206204 AHFUFXBHJXAMQJ-XFPJRNFQSA-N 494.817 4.269 0 1 JIAF COc1ccccc1CNC(=O)[C@@H]1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 9251653 FCRJXYILILGJPQ-HSZRJFAPSA-N 469.589 4.200 0 1 JIAF CN1CCC[C@H]1CCNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1 13836734 LHTYYTSEXVREGZ-MHZLTWQESA-N 464.698 4.065 0 1 JIAF CCCc1cc(OCC2CCNCC2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28253717 HBHJVRNQWGJTFP-UHFFFAOYSA-N 484.604 4.075 0 1 JIAF CCOC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3ccccn3)cn2)C1 28712082 PWLHMMSJOIYUHW-XHLUTMRQSA-N 461.562 4.449 0 1 JIAF Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CNC[C@H](O)c3ccccc3)sc21 28901283 RSGBQWPTYLNRRB-QFIPXVFZSA-N 482.005 4.007 0 1 JIAF O=C(NCCc1cccc(F)c1)c1cc(Br)cc(N2CCN(c3ccncc3)CC2)c1 45193966 KDTYERNADHGSKJ-UHFFFAOYSA-N 483.385 4.282 0 1 JIAF Cc1cc(C)c(C(=O)NC(C)(C)CC(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)cn1 68121015 GCYSXKQMSATATM-SANMLTNESA-N 472.029 4.397 0 1 JIAF C[C@H](C(=O)NCCN(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 73219664 BXVBFPOWPOMZMF-SFHVURJKSA-N 455.555 4.255 0 1 JIAF O=C(NCCCC[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)O)OCc1ccccc1 82085037 SVGIBZMVPIWDIP-LJQANCHMSA-N 482.562 4.166 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198392 RRSYBRGERYEOAB-FQNQECAASA-N 478.633 4.459 0 1 JIAF O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(C(F)(F)F)cc3o2)CC1 95583016 XBOPOFUFNFYKFG-JSGCOSHPSA-N 459.896 4.384 0 1 JIAF O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CCOCC4)cn3n2)c1)c1cccc(F)c1 95605301 DIZRJVQMXNZXFH-UHFFFAOYSA-N 475.480 4.278 0 1 JIAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccccc2)O3)cc1 95702966 HOICHXXLPOYXSK-FYQCMVGJSA-N 489.616 4.109 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)Nc4cccc(F)c4)CC(=O)N3[C@H]2CO)cc1 95795141 MFEFQCSBYWGWRQ-USZFVNFHSA-N 459.521 4.004 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1Cl)CC31CCN(C(C)=O)CC1 95868531 CSRFOKZJKVIBOC-DEOSSOPVSA-N 482.024 4.270 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873439 WHMKUWVXPXONRZ-IARZGTGTSA-N 476.642 4.108 0 1 JIAF COc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cccc(Cl)c3)cc2)c1 100101629 XLVBCXAQNHXSCZ-UBRQYEGLSA-N 454.979 4.144 0 1 JIAF NC(=O)n1cc(NC(=O)N2CCC[C@@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148186841 GPEWMCZCFCZAEI-GOSISDBHSA-N 475.427 4.102 0 1 JIAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@H](C2)[C@@]12C=C[C@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2 169364229 ZRGVFUGLXNQEIK-XLWWOFJKSA-N 456.586 4.122 0 1 JIAF COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O 199555111 GKNWEXDLAOKVLQ-UHFFFAOYSA-N 499.546 4.267 0 1 JIAF in-vitro CC(C)CNC(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207104512 GLOIROHPEOTUFF-GFCCVEGCSA-N 453.593 4.215 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3ccc(F)cc3F)cn2)n1 220641831 RGTTYTDAHHXXTQ-SUMWQHHRSA-N 456.453 4.491 0 1 JIAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 586937550 QDOGWTPETAXJBL-VIFPVBQESA-N 488.205 4.227 0 1 JIAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Sc4ccccc4)cc3[nH]2)[C@H](C)O)cc1 586939047 ZSWUJVDLTKEMGQ-NYHFZMIOSA-N 469.588 4.123 0 1 JIAF Cc1c(Br)ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586941366 JXTBDDJFYYLKCS-UHFFFAOYSA-N 473.396 4.332 0 1 JIAF COc1cc(Br)cc(C=O)c1OCc1nc2c(F)cnc(Br)c2[nH]1 586980550 WYSVOWBVAOLQJN-UHFFFAOYSA-N 459.069 4.022 0 1 JIAF Cn1ncc(I)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988198 GIJMPPIHHDIURP-UHFFFAOYSA-N 453.239 4.157 0 1 JIAF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@@H]1Cc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586988360 PYNGLPVKYJEDBC-CRAIPNDOSA-N 499.567 4.259 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)[C@H]2CCCO[C@@H]2C1(C)C 587240510 UZJHPANBGOGTAX-TYFXEQRTSA-N 494.596 4.177 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@H]2CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 587443867 MLHJEOOGJQKJDR-KNCPEKFTSA-N 485.577 4.170 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 587717888 XTEMNDAWZITNCS-HUTHGQBESA-N 464.278 4.172 0 1 JIAF COC(=O)[C@@H](N[P@@](=O)(OCCN(C)c1cc(=O)oc2ccccc12)Oc1ccccc1)C(C)C 653699875 CEAOHHSATRVVNO-OHWKKVTOSA-N 488.477 4.220 0 1 JIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](Cn2ccnc2)(c2ccccc2Br)N1 962971249 HIHXTYAKNGUBFF-OXQOHEQNSA-N 482.712 4.120 0 1 JIAF CN1CCN(Cc2ccc([C@]3(c4ccc(Cl)cc4)NCCc4c(C(=O)O)cccc43)cc2)CC1 963136236 ZKDZIXVADZKCFR-MUUNZHRXSA-N 476.020 4.223 0 1 JIAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(C(F)(F)F)cc3)nn21 1772612601 MFPHQWFDPPWIFC-QGZVFWFLSA-N 455.440 4.197 0 1 JIAF O=C(NN1C(=O)c2ccccc2C1=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1 1911581946 QHMMSSZLWJQFSP-UHFFFAOYSA-N 450.429 4.463 0 1 JIAF CC(C)[C@H](CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)O 2356493937 LRBORSRGSBLHKA-DGVPOBPGSA-N 478.714 4.196 0 1 JIAF OCCN(CCCn1c(C(F)(F)F)nc2ccccc21)c1nc(CN2CCCCC2)cs1 15924851 OPJLRXKGHBFYME-UHFFFAOYSA-N 467.561 4.387 0 3 JIAF Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc4c(c3)OCO4)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1 61947029 BBTUOMOLUVKNSD-DVECYGJZSA-N 469.559 4.429 0 3 JIAF Cc1cc(S(=O)(=O)Nc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(S)cc1Cl 1645166 AFTIRELMMNXEKC-UHFFFAOYSA-N 457.286 4.453 0 1 JIAF O=C(O)CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1 3786600 KHAXNTUCMDVAPK-QGZVFWFLSA-N 454.976 4.134 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4296704 JSKGMCFPAUIMBY-ARMUOXMJSA-N 462.949 4.493 0 1 JIAF COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2 13588499 NJTZXTZDMKNNIW-UHFFFAOYSA-N 499.405 4.416 0 1 JIAF COc1ccc(C)cc1S(=O)(=O)n1ccc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 34948769 GDBTZZWBNAZLEJ-UHFFFAOYSA-N 464.499 4.146 0 1 JIAF O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)n[nH]3)n2)cc1)NCCN1CCCCC1 35935765 DWDLIZOUAZKOFX-UHFFFAOYSA-N 474.613 4.099 0 1 JIAF CNC(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1 43171325 HIFGYYPUHYLFJC-KRWDZBQOSA-N 473.986 4.016 0 1 JIAF O=C(N[C@@H]1CCNC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 58575839 ZVTZFKMWQGHVAW-GOSISDBHSA-N 481.387 4.407 0 1 JIAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12 64286895 IEGNGCQIWONZRP-SFHVURJKSA-N 468.561 4.473 0 1 JIAF C[S@@](=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]1 71297010 CHQVABOBZWQZHI-YTTGMZPUSA-N 452.486 4.336 0 1 JIAF Cc1ccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1 73157316 ZJYHULVNOMALBG-AREMUKBSSA-N 458.602 4.372 0 1 JIAF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(N2CCOCC2)nc1-c1ccc(F)cc1 82141399 YAOPVJYHGDGNFB-UHFFFAOYSA-N 460.431 4.068 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82200270 VUUVCKCVFLNATR-QUMGSSFMSA-N 480.605 4.298 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 82218821 URUMQVYAVYVHHE-DKRUORJFSA-N 476.495 4.354 0 1 JIAF Cc1nc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1 84634739 SBTOKSSVQSLPBY-FCHUYYIVSA-N 485.966 4.217 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95679568 WXPTUECRQXNGRW-MHPIHPPYSA-N 471.642 4.031 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H]1C 95693279 HGUJNTNFLCOWHI-XHNVNVPESA-N 485.600 4.294 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc(Cl)cc1)CC31CN(CC2CC2)C1 95864949 HNTQRHODCOXOCC-XMMPIXPASA-N 466.025 4.353 0 1 JIAF O=C(O)CCNC(=O)c1ccc([C@H](CC2CC2)Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)cc1 96170485 SEFOVYBHDVRFFB-FQEVSTJZSA-N 487.482 4.444 0 1 JIAF COCCNc1nc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2ncn(C)c(=O)c12 115625356 HZGWFUPKSVHPRG-UHFFFAOYSA-N 493.608 4.168 0 1 JIAF Cc1cccnc1-c1cc(N2CCC(C(=O)N[C@@H]3CCOC4(CCN(C)CC4)C3)CC2)ncc1Cl 142125245 HMKFHYPEBGCRRL-OAQYLSRUSA-N 498.071 4.081 0 1 JIAF CCCCCN(C)C(=O)c1coc([C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169364975 FYKCCCZUJJEMQA-BQUSRXHISA-N 454.567 4.458 0 1 JIAF CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4cccc(Cl)c4)S3(=O)=O)c(F)c2)CC1 219891388 HZCQHOWTNNJPAZ-BXKMTCNYSA-N 494.032 4.203 0 1 JIAF C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)/C=C/SC)[C@H](C)[C@]21C 257590406 WAJCGTCCWFRXDF-TWXBWACDSA-N 478.607 4.325 0 1 JIAF endogenous,in-man CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299883542 RNBVAFMWHKQMFX-KJLDMWDWSA-N 458.643 4.133 0 1 JIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cc12 587038350 RIHZCNYQTKMUHG-QMMMGPOBSA-N 458.416 4.360 0 1 JIAF CC1=C(c2ccc3[nH]c(-c4cc(-c5ccccc5)nc5c(Cl)cnn45)nc3c2)NNC(=O)C1 587080895 HCNUIPBIYHRYAR-UHFFFAOYSA-N 455.909 4.349 0 1 JIAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 587231043 LFOSAEABNPXRIY-UHFFFAOYSA-N 471.561 4.284 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)nc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240080 QVCQVQTYBGHDDO-GIQGCJHYSA-N 451.365 4.275 0 1 JIAF C[C@@]1(c2ccc(N(CC(=O)O)N=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339702 SLECINAPVASDII-UPVQGACJSA-N 450.422 4.378 0 1 JIAF CC1(C)OC(=O)C([C@@]2(C3CCCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)O1 587357694 VGMVUUPBIYIDHY-FNZWTVRRSA-N 468.477 4.272 0 1 JIAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1S(C)(=O)=O 587361495 VCJFIDYTGHJYSQ-LADGPHEKSA-N 456.491 4.218 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cc3ccccc3o2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587614865 DHADWFMDKIWFBA-GJZUVCINSA-N 458.422 4.128 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587685091 XKJPOAOYCWFIMS-GIPWTMENSA-N 499.174 4.261 0 1 JIAF COc1cc(Cl)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587702350 YQOOAYOHZQXNEM-NIVTXAMTSA-N 458.711 4.337 0 1 JIAF CCn1ncc(I)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587738753 QMYZMSWXLYUKDX-FVMDXXJSSA-N 478.147 4.207 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(C(=O)O)n(C)c2)(c2ccccc2C(=O)O)N1 587756523 RSJKEOBFBNIYSV-SFDCACGMSA-N 487.325 4.149 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587794495 VJQKSXHVMKPSSH-DMZKTXOQSA-N 479.438 4.228 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc2cc(S(=O)(=O)N(C)C)ccc2o1 587866215 GPAZSCMSJKTWAJ-UHFFFAOYSA-N 480.468 4.348 0 1 JIAF CC(=O)c1cccc([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)n1 963068724 QJEIZQUHSJBKNS-IZVMNLJQSA-N 493.560 4.026 0 1 JIAF CCOC(=O)Nc1ccsc1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963146195 NLIMQEQRYFUQLL-QWHCGFSZSA-N 453.542 4.109 0 1 JIAF CCN1c2ccccc2[C@]2(CS1(=O)=O)NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963817208 LTMLPJRKFNSNEV-MHZLTWQESA-N 473.598 4.306 0 1 JIAF CO[C@@H]1C[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCC4)c3=O)c2C)O[C@H](C(C)(C)C)C1 1772579912 VGPBTPMZOFDBDS-SQNIBIBYSA-N 460.575 4.050 0 1 JIAF Fc1ccc(Nc2cc3nc(Nc4ccc(N5CCNCC5)cn4)[nH]c3cn2)cc1C(F)(F)F 1857554146 LHLXICDUGXBAIG-UHFFFAOYSA-N 472.450 4.408 0 1 JIAF CC(=O)N1CCc2nc(N3CCC(Oc4cc(Cl)ccc4F)CC3)c(NC(C)C)nc2C1 1857593171 BXCHXINRXDZGFI-UHFFFAOYSA-N 461.969 4.042 0 1 JIAF CC(C)C[C@H](NC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 1857621454 ADTBPBRBRHDXDW-DEOSSOPVSA-N 460.530 4.325 0 1 JIAF CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(OC)c2)s1 1911584099 JESXBHFYAZIXIC-UHFFFAOYSA-N 452.565 4.088 0 1 JIAF C[C@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@](C)(CO)[C@H]1CC[C@H](O)[C@H]2CC(=O)NCc1ccccc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c2ccc3c(c2)OCO3)[C@@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356514865 OTFPWECXZRCFSE-WEWMWRJBSA-N 462.521 4.051 0 1 JIAF CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3c(c2=CCC(C)C)=CC=N3)c1 2356811600 BFGRWWMTMUFARG-QFIPXVFZSA-N 466.622 4.386 0 1 JIAF Cc1c(C(=O)Nc2cccc(Cl)c2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12 3048212 XDUJAEWHWWAHGJ-UHFFFAOYSA-N 490.965 4.175 0 3 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 772855 URDCRUHPLLSNRI-ANJVHQHFSA-N 452.913 4.291 0 1 JIAF COC(=O)[C@H](NC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1647605 CAFYNMFOENUKGP-BLIZRMSTSA-N 473.610 4.439 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4154005 MAIYGVQDWPIAQG-UCNVEGJOSA-N 485.606 4.364 0 1 JIAF Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(=O)O)ccc43)cnc2n1 13560820 FVANIGOOFXRYPN-UHFFFAOYSA-N 483.532 4.040 0 1 JIAF Cc1cc2c(cc1CCc1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2 28011854 DPFGKRGYAJNPCN-UHFFFAOYSA-N 485.381 4.430 0 1 JIAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3CO[C@@H](O)[C@H]23)OCO4)cc(OC)c1O 31853183 MHPBLSKQDOZLPM-AVDLCYGLSA-N 495.503 4.157 0 1 JIAF O=C(C1CC1)N(Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)c(F)c1)CCO2)c1ccccc1 33140338 SVIZHTTVGRNGRF-UHFFFAOYSA-N 498.551 4.491 0 1 JIAF CCOC(=O)C1=C(C)N[C@H](SC)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 64548587 RBWWSJPRZYDYSO-UPVQGACJSA-N 452.555 4.396 0 1 JIAF CCN1C(=O)c2nc(-c3ccc(F)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12 71331754 LDKYNEBJIVWQLK-SFHVURJKSA-N 468.483 4.087 0 1 JIAF COc1cc(-c2[nH]c(=O)c3[nH]c4cc(OC)c(O)cc4c3c2-c2ccc(O)c(OC)c2)ccc1O 72111380 CKVBZNXPERVMQL-UHFFFAOYSA-N 474.469 4.486 0 1 JIAF COCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cc(OC)c(OC)c(OC)c1 82144661 HIHZTSCZDKVNOP-BEKAIBRUSA-N 498.624 4.028 0 1 JIAF Cc1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCCN2CCCC2=O)o1 82180841 PNJUZIFZAUWGMP-UHFFFAOYSA-N 462.529 4.201 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95878753 GIZIALDZCCRAES-OUPRXKBMSA-N 456.514 4.170 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)[C@@H]1CCCN1CC2 113109545 GZGDWSNURFAPPM-QFIPXVFZSA-N 462.500 4.274 0 1 JIAF COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)nc1 140601508 VQNRDXZKQLENCR-UHFFFAOYSA-N 478.526 4.356 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@@H]1c1ccccc1OCCO 169695227 GDFIREXKOFQYQS-DHIUTWEWSA-N 461.514 4.206 0 1 JIAF COc1cc(OC)c(C)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204150674 RCKYRBVOWKAURY-UHFFFAOYSA-N 460.582 4.492 0 1 JIAF O=C(C[S@@](=O)C(c1ccccc1)c1ccccc1)N1CCN(CCCc2ccccc2)CC1 224986946 XKMVRRAMCQYRRJ-MGBGTMOVSA-N 460.643 4.302 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 299881618 OHROGAMBIHIDPO-DSMCRSQUSA-N 471.550 4.499 0 1 JIAF COC(=O)C1=C(C)NC(C)=C(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@@H]1c1cccc(Cl)c1Cl 587055051 IYVJAYPDOSFYBX-ZDUSSCGKSA-N 479.755 4.242 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587232502 YBINDAQYISPMJD-QWRGUYRKSA-N 464.282 4.260 0 1 JIAF CCn1cc(Cl)c([C@@]2(CC(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587328309 JEOAAJZSANLDEN-REWPJTCUSA-N 458.873 4.219 0 1 JIAF COC(=O)c1cn(C(=O)OC(C)(C)C)c2nccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c12 587389717 ISSIKLJSQHRLOA-SFHVURJKSA-N 451.479 4.203 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2c(Cl)ccc(F)c2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424534 OZMMWBDGLGJNJR-IPQOISQHSA-N 467.276 4.306 0 1 JIAF COc1cc2c3c(c1)O[C@@](Cc1nc4ccccc4[nH]1)(c1cc(OC)c(OC)c(OC)c1)[C@@H](C2)C3=O 587439868 XOXSNGHVOGEJCW-JMQGSBJISA-N 486.524 4.483 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccn(S(=O)(=O)c3ccccc3)c1)CC2=O 587486254 LRSIURSTVCADDQ-RUZDIDTESA-N 483.542 4.109 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587694811 ANFZFVKKTXUNQY-GIPWTMENSA-N 454.723 4.152 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)c(N)c12 587744701 IDCXDBIDEBKZEP-APXPCNQMSA-N 481.321 4.239 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCC(=O)N3CCCC3)cc2)N1 587769630 YSEDWAIRXOZGBH-NPMXOYFQSA-N 461.375 4.387 0 1 JIAF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4c(O)nc(N)nc4[nH]3)CCCC(C)(C)[C@@H]1CC2 587933375 ZLLDKMBDIXXRAT-ODCWNRFASA-N 451.571 4.537 0 1 JIAF COC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](NCc2ccccc2)c2nnnn2C(C)(C)C)n1 1857607028 YAWBGOBOTSIYME-HSZRJFAPSA-N 469.549 4.123 0 1 JIAF CCc1cnc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2F)C3)nc1 1857641552 WPHRKACAXCQHTL-UHFFFAOYSA-N 461.603 4.437 0 1 JIAF CCc1cnc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)C3)nc1 1857756178 KGROLPWUUBKSIG-UHFFFAOYSA-N 461.603 4.437 0 1 JIAF C[C@@H]1CC[C@](CO)(C(=O)O)[C@@H]2[C@H](OC(=O)c3ccccc3)C[C@H]3CC(=O)[C@@]4(C)CC[C@@]3(C4)[C@H]12 2356646850 QTRWMQJTXIGWNA-MESWMIMNSA-N 454.563 4.107 0 1 JIAF COC(=O)[C@@H]1[C@H](C)O[C@@H]2C(C)=CC[C@@H]3C(C(C)C)=C(OC)C(=O)O[C@]3(C)CC[C@H](C)C(=O)[C@H]21 2356718970 LSTJWLLNXDOMDA-ZCLZSVRHSA-N 462.583 4.003 0 1 JIAF COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)CCc4ccccn4)cc3n2)cc1OC 2493539 YFMBCRKIZHVQQS-UHFFFAOYSA-N 485.466 4.142 0 1 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4054013 UNAVIGHHIVYBIC-BGWNEDDSSA-N 495.373 4.399 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCN(CC)CC)cc1 4152065 QKHKEHXVTWKSNB-ILBGXUMGSA-N 453.583 4.034 0 1 JIAF Cc1ncc(-c2cnc(N3Cc4c(nc5ccccc5c4O)[C@H]3c3ccc4c(c3)CCO4)nc2)n1C 13612972 YNUXXMJVZSTPFZ-AREMUKBSSA-N 476.540 4.484 0 1 JIAF COC(=O)c1cc(/C(=C/CCN2CCOC2=O)c2ccc(OC)c(OC)c2)cc(C)c1OC 13673831 OIOGYJCBYVTLEG-FBCYGCLPSA-N 455.507 4.081 0 1 JIAF CCOC(=O)c1cc(CCn2cnc3c2NC=NC[C@H]3O)c2c(c1OCc1ccccc1)CCCC2 13861953 AXCDYZWOZNCTII-XMMPIXPASA-N 488.588 4.248 0 1 JIAF CC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27193944 JYIWCXJYRLIQIK-HLGYXVFNSA-N 485.017 4.361 0 1 JIAF CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(OC)cc1)C(=O)COC 40954737 GRNKMWBMVVXSOI-MHZLTWQESA-N 461.562 4.197 0 1 JIAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(F)c21 64539471 AZXRALDDIQIHKZ-UHFFFAOYSA-N 451.517 4.343 0 1 JIAF COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82084682 ULJJTZYMAAAPIZ-FQEVSTJZSA-N 472.588 4.032 0 1 JIAF CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)nc12)S(C)(=O)=O 95593660 QFOLECLBPGWVBV-UHFFFAOYSA-N 494.474 4.186 0 1 JIAF COc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 95595186 GBKNIDXUKVGUSE-HXUWFJFHSA-N 466.513 4.378 0 1 JIAF CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 95606419 XPKNJXWMMWULIE-UHFFFAOYSA-N 458.349 4.459 0 1 JIAF CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95661538 BBROUNWBLSFMDY-LZCXECNNSA-N 482.621 4.436 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95873696 RAWZOMADNBLKCK-GSDHBNRESA-N 478.543 4.483 0 1 JIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc6c(c5)OCO6)C[C@H]34)cc2)c1 95874944 BFUNZCQAGFJDLS-GEBXHLAXSA-N 484.596 4.456 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)c1 95877605 ANCITPXJDOAECT-MZBJOSPHSA-N 473.548 4.184 0 1 JIAF COCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 103253656 NOXUXCSVXGPNOC-AWEZNQCLSA-N 475.908 4.102 0 1 JIAF Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c2c1 113505676 HCTZYODXCHNCIP-UHFFFAOYSA-N 463.412 4.460 0 1 JIAF COC[C@@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1 139412855 WOMBJJKPVIDFFI-NRFANRHFSA-N 477.565 4.237 0 1 JIAF Cc1cc2c(Oc3cnc(C(=O)N(C)C)cn3)cc(C(=O)Nc3cnc(C(F)(F)F)cn3)cc2o1 169329225 ZBXYIBCGDKWBEE-UHFFFAOYSA-N 486.410 4.086 0 1 JIAF CCNc1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(CC)c5)c4)ccnc32)ccc1C(N)=O 169703548 QXRVBMACOIKXIP-UHFFFAOYSA-N 483.580 4.144 0 1 JIAF CCc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)n1 217751587 CJJZWGMYUZUOFV-NRFANRHFSA-N 495.070 4.315 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(cnc5ccccc54)[nH]3)cc2)cc1 586944574 NJRBBSFRZUIWOK-UHFFFAOYSA-N 456.527 4.459 0 1 JIAF O=S(=O)(c1cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)ccc1Cl)N1CCc2ccccc21 586954384 BBPWESBQZMEQHL-UHFFFAOYSA-N 479.871 4.395 0 1 JIAF O=c1c(-c2nc3cc(I)cnc3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12 587173473 WZAYXOILPJRVHV-UHFFFAOYSA-N 464.213 4.158 0 1 JIAF O=C1c2ccc(O)cc2O[C@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H]1c1ccc(F)cc1 587336225 SRKXHQTUWBLJAW-ISKFKSNPSA-N 451.404 4.356 0 1 JIAF O=C1c2c(O)cccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(CO)cc(O)c21 587352756 MFSFJHMAIXLQKY-UHSQPCAPSA-N 498.462 4.282 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3c(cc2Br)NC(=O)CO3)N1 587680935 PEAIKJGZLFOCCG-HOGDKLEQSA-N 484.163 4.479 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(N)c(N)c12 587748876 ZDNOHMKOCPVWRB-QVQLBTGDSA-N 452.327 4.123 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2nc(-c3ccc4c(c3)OCO4)no2)N1 587795326 NXCXCPRTHAPBES-WIUDPPPLSA-N 460.303 4.359 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802369 LVFZBVHSNPIRQX-ZAMGYDSWSA-N 473.342 4.370 0 1 JIAF COc1cc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC 587805871 HZOPOOWGXSHHGD-VERVWZFWSA-N 482.346 4.257 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587840389 KQUPCFUQNFPSQQ-SZNDQCEHSA-N 469.420 4.464 0 1 JIAF Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21 653845355 XEDGIPZEQQIPKG-UHFFFAOYSA-N 479.487 4.104 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2cccc(F)c2)(c2cccc(CN3CCC3)c2)N1 963218139 CEYYCHTVKTVWKF-LMSSTIIKSA-N 467.544 4.470 0 1 JIAF O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl)c1ccccc1-n1nccn1 1772597266 YOCILJTZJFAEHQ-HOTGVXAUSA-N 450.852 4.098 0 1 JIAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccccn4)CC3)cc2)[C@@H](N(C)C)C1 1772613479 VMSIIOOXZUWIAD-IAPPQJPRSA-N 473.640 4.385 0 1 JIAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(Cl)ccc1-n1cccn1 1772639071 BVJAHTQQALEZIK-GJZGRUSLSA-N 450.852 4.098 0 1 JIAF C[C@H](C(=O)Nc1cncnc1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772643403 SQGWFWQUUGGPSF-WCAVRKLYSA-N 495.530 4.306 0 1 JIAF Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCCNCC3)cn2)ncc1F 1772656196 IMDAAVXNKFRYNY-UHFFFAOYSA-N 468.606 4.340 0 1 JIAF CC(=O)O[C@@H]1C=C(C)[C@H]2[C@H]([C@@H]3O[C@@H]2CC(C)=CCC[C@]3(C)OC(C)=O)[C@H]1C(C)(C)OC(C)=O 2356765869 UOMBURBYNOYDKO-YOSKTMCJSA-N 462.583 4.288 0 1 JIAF C[C@]12CCC[C@H](C(=O)OCO)[C@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]1CC(=O)[C@]3(C)CC[C@@]12C3 2356788230 WSLHFAUPSLDMLT-FLGFMCRDSA-N 454.563 4.297 0 1 JIAF O=C(Nc1ccc2c(c1)OCCO2)[C@H](CCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 72105050 DXYPTCOWADTLRV-VWLOTQADSA-N 475.564 4.359 0 3 JIAF CCCOc1ccc([C@H]2CN3C(=O)CN(C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OCC 2131163 FWBCYVKNDRAKRA-XHCCPWGMSA-N 461.562 4.017 0 1 JIAF biogenic O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1cccc2c1-c1ccccc1C2=O 13612806 POSBYFSIKIMJBE-UHFFFAOYSA-N 467.525 4.458 0 1 JIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4F)CC(=O)N32)c1 16042920 ZBBGGEQFPBJEPM-LEAFIULHSA-N 483.543 4.243 0 1 JIAF biogenic CC(C)(N)CCN[C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O 26821460 ZCIRRAJNNRYEDH-VWLOTQADSA-N 495.631 4.099 0 1 JIAF CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3[nH]c(=O)c21 28707182 JYDKAFGMJHDOHJ-RTBURBONSA-N 480.536 4.389 0 1 JIAF CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3cccc(F)c3)CC2)c(F)c1 40423324 BJTJSPZJZKJEOQ-UHFFFAOYSA-N 498.551 4.200 0 1 JIAF O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@H]2CCCN2)cc1F 64750474 OKMBULRSJZKGQF-YADHBBJMSA-N 487.984 4.141 0 1 JIAF in-vitro CSCC[C@@H](Nc1nc(-c2cccc(Br)c2)cs1)C(=O)NC[C@H]1CCCO1 82194519 RMBGDSMUETXREK-HZPDHXFCSA-N 470.458 4.401 0 1 JIAF CCOc1ccc2cc(-c3nn(CCC4CCN(CCCN)CC4)c4ncnc(N)c34)ccc2c1 84672321 DRVRTDZAANEIOP-UHFFFAOYSA-N 473.625 4.078 0 1 JIAF Nc1ccccc1NC(=O)/C=C/c1ccc([C@H](NCCO)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 95575078 ZJPGZBUDNOHCEM-YYSDWVBWSA-N 498.505 4.201 0 1 JIAF COc1cccc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1 114868159 HPURDCLYNFCGMW-UHFFFAOYSA-N 470.573 4.131 0 1 JIAF Cc1n[nH]c(C)c1[C@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1 117513085 KNSSBXCHRPNPDS-LBPRGKRZSA-N 472.471 4.250 0 1 JIAF COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@H](OC(C)=O)[C@@H](C)C[C@@]45[C@@H]2CCCN4CCC[C@H]35)ccc1O 139716639 TVYGMZWWLLUCKQ-ONQBJSENSA-N 483.605 4.178 0 1 JIAF Cn1cc(-c2cc(N3CCCS3(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146392677 LBXQLGRAZRCPAY-UHFFFAOYSA-N 471.485 4.144 0 1 JIAF COc1ccccc1[C@H]1[C@@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696640 LQUZRAKUWZBQIJ-JTHBVZDNSA-N 469.584 4.273 0 1 JIAF CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)[nH]n3)c2)ncn1 201324125 IJWFZQXJUVDLEX-UHFFFAOYSA-N 471.443 4.340 0 1 JIAF CCOC(=O)[C@@H]1CCc2c(sc3ncnc(Nc4cc5sc(=O)[nH]c5cc4OC)c23)C1 207169820 FOQXJXHLTVGPMS-SNVBAGLBSA-N 456.549 4.015 0 1 JIAF O=C(/C=C/Cn1ccnc1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 221352739 DPIINTIJKISSQT-OWOJBTEDSA-N 464.888 4.344 0 1 JIAF CN(CCNCc1cn(-c2ccc(Cl)cc2)nn1)CCNc1ccnc2cc(Cl)ccc12 299857999 FZCPZBURPVDHAO-UHFFFAOYSA-N 470.408 4.256 0 1 JIAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586910227 HJUNYVQYEJSSDF-RDGATRHJSA-N 461.610 4.235 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)c2)o1 586923749 UEVYMZSDSOENQS-UHFFFAOYSA-N 454.405 4.307 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)[C@H]1c1ccccc1Cl 587063399 UPXQHQOVQLUHIP-NBGIEHNGSA-N 482.028 4.062 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@](F)(Cl)C(F)(F)F)nc12 587090662 USJPOASCMRENFT-IBGZPJMESA-N 494.815 4.458 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342676 GMFRKHSISWKEBR-CKOJHNACSA-N 475.516 4.324 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(F)cccc1N1CCN(C(=O)OC(C)(C)C)CC1)O2 587381074 GETNUYNDHKPDGO-NRFANRHFSA-N 455.530 4.480 0 1 JIAF COC1=C(c2ccc(OC)cc2)Oc2cc(O)cc(O)c2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587409708 SMVLCQBVBUSKGU-AREMUKBSSA-N 461.470 4.265 0 1 JIAF N[C@H](Cc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)C(=O)O 587575001 HPJBVCSCNHSYON-QZANCMGBSA-N 481.504 4.252 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(S(=O)(=O)N3CCCCC3)c2)N1 587840655 MFMXIUJRYJJPSM-QKKBWIMNSA-N 467.404 4.386 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(N3CCC(=O)CC3)nc2Cl)N1 587857167 ZZBGJZVSNNDCJT-BJOHPYRUSA-N 458.784 4.491 0 1 JIAF COc1cc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OC(=O)c1ccco1 962646054 SNBVGFLYFASCCA-YIXXDRMTSA-N 472.497 4.244 0 1 JIAF C[C@]1(c2scnc2C(=O)O)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963026060 RQMUJYFLPUWGDS-MZNJEOGPSA-N 495.944 4.391 0 1 JIAF COc1cc2[nH]c3c(c2c(OC)c1OC)CCC[C@@]31NCC(C)(C)c2cc3c(cc21)OCO3 963389593 CEIWSNGHEIXCKJ-SANMLTNESA-N 450.535 4.383 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cnn(C[C@@H](C)O)c3)cc21 1857612193 VXXMLJXRXNUPPQ-HXUWFJFHSA-N 495.583 4.170 0 1 JIAF O=S(=O)(C[C@H]1CCCCO1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 1857769046 ZNAUQWQKLLOHBM-IFMALSPDSA-N 482.602 4.150 0 1 JIAF Cc1ccc2c(-c3cccnc3O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2c1 1911584006 ANCFDUSUSXLHBJ-UHFFFAOYSA-N 497.523 4.266 0 1 JIAF C[C@]1(CC2CCCCC2)Oc2cc3oc([C@@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O 2356457636 WIYQHFQDZUFOAT-NRRYGQPISA-N 482.529 4.016 0 1 JIAF CC=C(C)C(=O)O[C@H]1C[C@H](OC(C)=O)n2ccc(COC(=O)C(=CC)COC(=O)C=C(C)C)c21 2356596282 DZBWFFPQOFEYIE-SFTDATJTSA-N 473.522 4.003 0 1 JIAF COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCC2)cc1 13681590 JYRYTSKKITUYMX-UHFFFAOYSA-N 462.468 4.138 0 1 JIAF Cc1ccc(/C=C/C(=O)O[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)cc1 40409112 NMTMBZUBWPVSPH-SHEAVXILSA-N 485.580 4.098 0 1 JIAF Fc1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)nc2c1 45192933 SZAYWSMOWSNIFI-UHFFFAOYSA-N 499.634 4.486 0 1 JIAF Cc1cc(C)c(N2C(=O)CCn3c2nc(C)c3C(=O)N2CCN(c3ccccc3F)CC2)c(C)c1 49067185 ISYXQSJHBBCMFG-UHFFFAOYSA-N 475.568 4.287 0 1 JIAF CCCN(CCC)c1cc2nc([S@@](=O)Cc3nccc(OC)c3OC)[nH]c2cc1NC(=O)C1CC1 72173219 ZBJFVYRIYJWEKU-PGUFJCEWSA-N 499.637 4.258 0 1 JIAF COc1cc2nc(NC[C@H]3CCCO3)nc(NCCCN(C)c3ccccc3)c2cc1OC 82131132 XETYQMAFGCVPDU-LJQANCHMSA-N 451.571 4.176 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](CC1CCCCC1)N2)C1CC1 82212288 RMJRQYLIGUOYMJ-QFIPXVFZSA-N 472.589 4.325 0 1 JIAF O=C(CN1CCOCC1)Nc1nc(-c2ccccc2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 95572081 CSZCABDAZVMTJM-UHFFFAOYSA-N 477.927 4.422 0 1 JIAF CCCCCN1CCN(CC(=O)Nc2ccc3c(c2)CCc2nnc(-c4cccc(Cl)c4)n2-3)CC1 95590752 LAAMQUATCUUCFN-UHFFFAOYSA-N 493.055 4.433 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1)[C@H](C)CO2 95686911 TVFIPTUYDRXCGZ-IPVFLDMMSA-N 496.652 4.224 0 1 JIAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5ccccc5)cc4)[C@H]3C2)c1 95873303 SUZMMAYJYOJDFY-FCEKVYKBSA-N 476.642 4.275 0 1 JIAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 95900038 SJZOBQPULFHEFI-FWSIMYTDSA-N 497.567 4.303 0 1 JIAF CC(C)(C(=O)Nn1ncnn1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 96283951 OESFERYPBFGTGP-HSZRJFAPSA-N 455.497 4.080 0 1 JIAF C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12 116736432 LSWRDSWKOXNBIK-MRXNPFEDSA-N 483.515 4.317 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3CC(=O)N(C)C)cc2)o1 169696388 XKPPCNRXBMEQOW-IZZNHLLZSA-N 486.568 4.384 0 1 JIAF COc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nc2c(C)nccc12 169708002 OUXNAKLROHUTNL-UHFFFAOYSA-N 481.516 4.151 0 1 JIAF COc1cc(OC)cc(N(CCNCC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204148820 GIWGPTOTMRZIBE-UHFFFAOYSA-N 458.566 4.185 0 1 JIAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(F)cccc1Cl 207701412 LSXBAAWPQLWGTJ-AWEZNQCLSA-N 466.813 4.490 0 1 JIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[S@@](=O)C(C)(C)C)c2n1 223711425 DRNQEJCOPJAONP-YTTGMZPUSA-N 451.556 4.052 0 1 JIAF O=C(C[C@H]1CCCOC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261110798 HZRDMMLAWDPBJF-MQSCRBSSSA-N 456.627 4.477 0 1 JIAF COc1ccc(S(=O)(=O)Cc2nc3c(Br)ccc(Br)c3[nH]2)cc1 586919889 AETRBIIPIADIPD-UHFFFAOYSA-N 460.147 4.070 0 1 JIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)cc1 586944428 QOWKEGYFXTWPAT-UHFFFAOYSA-N 487.916 4.275 0 1 JIAF CC(=O)N[C@H](Cc1nc2c(F)cnc(Br)c2[nH]1)c1ccc(Br)cc1 586985142 KNTMBSGMHMNLOJ-GFCCVEGCSA-N 456.113 4.042 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2c(Br)cc(C(=O)O)c(N)c21 587370325 FEWLCAQHQFZHOL-XMMPIXPASA-N 493.313 4.074 0 1 JIAF O=C(O)c1cc(I)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570279 ODQDKBCBUJAQHG-PXNSSMCTSA-N 488.233 4.398 0 1 JIAF C[C@]1(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577636 LCIAQMMQLRORSZ-YIXXDRMTSA-N 472.497 4.490 0 1 JIAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 587784795 JJKBGVXUHZJCJO-MNOVXSKESA-N 453.667 4.159 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Oc3cc(OCC(=O)O)ccc32)N1 587835646 WXVOAJLPKRBRRP-IPQOISQHSA-N 464.331 4.391 0 1 JIAF COc1cc2c(cc1OC)[C@](C)(c1ccnn1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681197 UMCMBPPSLGTMOP-HSZRJFAPSA-N 459.468 4.418 0 1 JIAF Cc1cc2c(cc1O)[C@](c1ccc(Cl)cc1)(c1ccccc1CN1CCOCC1)N[C@H](C(=O)O)C2 963473748 SVSJUJASWQUVGR-LSYYVWMOSA-N 493.003 4.077 0 1 JIAF Cc1cc2c(cc1O)[C@@](C)(c1ccc(C(=O)OC(C)(C)C)c(Br)c1)N[C@H](C(=O)O)C2 963505350 AAKOLPFARFWVRI-FDDCHVKYSA-N 476.367 4.281 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21CC(C)(C)CC2=C1[C@]1(C)CC(=O)N(C3CC3)[C@@H]1O2 963635712 NXGPPEWRYMGCMY-FPCNWWLNSA-N 452.595 4.265 0 1 JIAF COCCn1c(C)c(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)ccc1=O 1772654909 JBARVYRQKQVLQR-IRLDBZIGSA-N 456.546 4.299 0 1 JIAF O=C(CC1CCOCC1)Nc1cccc2c1CC[C@H]2N1C[C@@H]2CC[C@H](C1)N2C(=O)C1CCCC1 1857595514 ZNRQHTDFPUXSMN-TVZXLZGTSA-N 465.638 4.295 0 1 JIAF COc1cc2nc(C)[nH]c(=N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)c2cc1O[C@H]1CCOC1 1857611587 ACKFAYKNVGYYNC-RISCZKNCSA-N 480.462 4.450 0 1 JIAF FC1(F)CCC(Nc2cc3nc(Nc4ccc(N5CCN(C6CC6)CC5)cn4)[nH]c3cn2)CC1 1857617276 QAQJDXWBYPAPLQ-UHFFFAOYSA-N 468.556 4.371 0 1 JIAF Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@H]4CCCN(C(=O)C5CC5)C4)cc3)ccc21 1857636945 OPAJYYBMMXLCET-IBGZPJMESA-N 481.600 4.010 0 1 JIAF CC(C)(C)OC(=O)N1CCC(c2nc(COc3ccc(/C=C4\CC(=O)NC4=O)cc3)cs2)CC1 1857760545 SHJXVMMJDULLCU-LDADJPATSA-N 483.590 4.267 0 1 JIAF CC=C(C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(C)(C)[C@@H]2CC[C@H](C)[C@@H]3CCC(C)=C3C2)O[C@@H](C)[C@H]1O 2356404351 LJXJZVKMLZTIPP-FJNXGIFXSA-N 450.616 4.289 0 1 JIAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@H]4C=C(CO)[C@]23O)c(C)c1Cl 2356508041 PRLQMIJZFAUORD-BDNLZIGVSA-N 450.959 4.014 0 1 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OC)cc(OC)c1 4052985 SJXCLKHCALGZKM-RSXGOPAZSA-N 460.530 4.163 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076275 SGQRCNCJCOTFNN-KLJDGLGGSA-N 473.573 4.093 0 1 JIAF Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)c1cc(F)c(F)cc1F 11976403 ZGDHSOIVDMZXHH-FQEVSTJZSA-N 459.424 4.115 0 1 JIAF COc1cccc(C[C@@H]2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1 13834004 AHVBWBZOHHMLNP-RIZVXUNDSA-N 494.563 4.282 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27202068 PFTGDZPRFJNLAF-WKXSYDTISA-N 468.562 4.236 0 1 JIAF CC(=O)Oc1ccc(I)cc1C(=O)Nc1ccc(Br)cc1 28863538 RZBDTVZRGORELB-UHFFFAOYSA-N 460.065 4.231 0 1 JIAF O=C(N[C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1cccnc1 29038636 CXZDAMKDHUXFMW-VWLOTQADSA-N 483.641 4.473 0 1 JIAF CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccc(O)cc2)CC1 36285921 BKNGEENZVXVBSH-NRFANRHFSA-N 465.516 4.185 0 1 JIAF CC(=O)Nc1ccc(CN2CCC(N(C)c3cc(NC(=O)c4cccs4)ccn3)CC2)cc1 45322735 JOKKWFQTZWJGBZ-UHFFFAOYSA-N 463.607 4.455 0 1 JIAF CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2Br)C1=O 49784426 CVBFMUUIINJHRK-NFBKMPQASA-N 466.379 4.415 0 1 JIAF CN1CCN(c2cc(CN3C(=O)N(c4ccc(SC(F)(F)F)cc4)C(=O)C3(C)C)ccn2)CC1 71296560 LPSFUUIFEVVEDP-UHFFFAOYSA-N 493.555 4.193 0 1 JIAF CNC(=O)c1cccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 72172135 KZKMIYIQLWQAOL-UHFFFAOYSA-N 463.278 4.125 0 1 JIAF NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 82191081 RVTQLYBJYAREMX-VWLOTQADSA-N 495.583 4.011 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccccc2)O3)c1 95700388 OMJKSUXKOSBROH-BUEREQSYSA-N 489.616 4.109 0 1 JIAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(-c4ccccc4)cc2)[C@@H]3CO)c1 95873307 SUZMMAYJYOJDFY-OZNIXHKMSA-N 476.642 4.275 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873842 OQHKJOVMVJAYBA-BXTSTYNKSA-N 470.569 4.147 0 1 JIAF CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4cccc(C(F)(F)F)c4)c3cc21 96938588 KJIBGJIYJVXKOK-QPJJXVBHSA-N 457.456 4.235 0 1 JIAF Cc1nnc(C)n1[C@@H]1C[C@@H]2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3cccc(F)c3)C[C@@H]2C1 101330441 ZAJKPBWRIZUMLP-YDLSIGKMSA-N 475.559 4.210 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@]3(C)CCCc4ccccc43)C(F)(F)F)cc12 101624912 BMVXBVREUULMTM-DHIUTWEWSA-N 460.452 4.413 0 1 JIAF Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2c1sc1ccccc12 143368194 BOGWJEHAHIJXJG-UHFFFAOYSA-N 472.578 4.226 0 1 JIAF N#Cc1nc(C(=O)N[C@H](CC(=O)O)Cc2ccccc2)c(O)c2ccc(Oc3ccccc3)cc12 146691936 LRKHSAOMPJQUKY-SFHVURJKSA-N 467.481 4.420 0 1 JIAF COc1ccc(CC(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@H]2C2CCCCC2)cc1 169695828 GHMLGCILUJTECF-DQEYMECFSA-N 487.556 4.346 0 1 JIAF COc1ccccc1[C@@H]1[C@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696288 UPDRUYSWNGGBSI-VWNXMTODSA-N 467.543 4.112 0 1 JIAF CNC(=O)c1cnc(N2CCN(C3CCN([C@H](C)c4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1 202212602 FJEIYFQAVBQPFG-ZWKOTPCHSA-N 490.479 4.484 0 1 JIAF N[C@H]1C[C@@H](N2Cc3cnn(-c4ccc(C(F)(F)F)cn4)c3C2)CCO[C@@H]1c1cc(F)ccc1F 204217804 XNZHWENQBRYHDU-XWFZLUIHSA-N 479.453 4.128 0 1 JIAF O=C(C[C@H]1CC=CCCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 253992282 VJOZJBFMGBVMBJ-FYYLOGMGSA-N 468.981 4.493 0 1 JIAF CC(C)(O)[C@@H]1CO[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)C1 255284363 YFSFBKOPVIZPND-UOUCMYEWSA-N 490.725 4.294 0 1 JIAF O=S(=O)(CCCN1CCC(c2ccccc2)CC1)NCCNc1cccc2ccccc12 299820923 IPWBECFAJPVZBZ-UHFFFAOYSA-N 451.636 4.441 0 1 JIAF Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC[C@H]3CCCN(Cc4ccccc4)C3)cc2)cc1 474606207 HSAQBTTYVHTZCJ-RUZDIDTESA-N 491.657 4.116 0 1 JIAF O=S(=O)(NCCc1nc2cccc(Cl)c2[nH]1)c1cc(Br)ccc1Br 586943357 SQNIUODCSVBQMB-UHFFFAOYSA-N 493.608 4.262 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc3c(cc2[nH]1)OCCCO3 587107543 BJNXOWWPGHIPQD-MRXNPFEDSA-N 467.469 4.269 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347447 DLXKHAHCBUONNE-IGKIAQTJSA-N 478.472 4.317 0 1 JIAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C[C@]32Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587369964 SFEFAWCBSONFPL-ZNHCNWNRSA-N 493.556 4.278 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c(O)c1 587667411 MNPSCJJQENJYPP-UHFFFAOYSA-N 487.512 4.063 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1COC[C@@H]2C[C@@H](NC(=O)OC(C)(C)C)C1 587750691 VAQXBROEWIZSID-HZEGDUTGSA-N 469.395 4.267 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587792679 BYZWIXOELLDPMX-PSLXWICFSA-N 478.358 4.108 0 1 JIAF COc1ccc(OC)c([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587808839 QWHLEVYYTCPMHM-LAJNKCICSA-N 452.320 4.248 0 1 JIAF CC(=O)Oc1cc(OC(C)=O)cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587813585 VQFQANRAHRMMRQ-MQJDWESPSA-N 450.304 4.237 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 587873421 ZCZVXJSGJZNSQC-IBGZPJMESA-N 471.554 4.137 0 1 JIAF C[C@@H]1CC[C@](C)(CNC(=O)c2cccc(Cn3ccnc3)c2)C[C@H](c2ccccc2)[C@@H](O)[C@@H](O)C1 618017419 QCMAPQHBUGMORM-AFIZZAFPSA-N 475.633 4.383 0 1 JIAF COc1cc2c(cc1OC)[C@@](c1ccccc1)(c1[nH]cnc1C(=O)Nc1ccccn1)N(C)[C@H](C)C2 962618938 CPJDAKUGGJLMAU-WRHNGFHOSA-N 483.572 4.243 0 1 JIAF CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)c3ccsc3CCN2Cc2ccco2)cc1 962714109 YLLQPABKTCXVEE-DEOSSOPVSA-N 488.631 4.148 0 1 JIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccc(C)cc1)c1cccc(S(C)(=O)=O)c1 963638643 UIUVRRYHEQLBBJ-DWXRJYCRSA-N 451.588 4.242 0 1 JIAF CC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(CCCOC[C@@H]2CNCCO2)cc1 1857652171 BYCLBVGUSWVCTG-QHCPKHFHSA-N 497.661 4.172 0 1 JIAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356320512 OIWBIWGVOQEUSJ-FXIMLGRZSA-N 475.630 4.478 0 1 JIAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@H](O1)O[C@H](CO)[C@H](O)[C@H]2OC(C)=O 2356418098 XHFFGJGMFWIQPB-QDIJLRCYSA-N 486.646 4.178 0 1 JIAF C[C@@]12CC[C@@]3(C1)[C@H](CC2=O)C[C@H](OC(=O)c1ccccc1)[C@@H]1[C@H](C(=O)OCO)CCC[C@]13C 2356788232 WSLHFAUPSLDMLT-GLKHAXHUSA-N 454.563 4.297 0 1 JIAF CC(=O)Nc1cccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccc(C(=O)N(C)C)cc2)c1 205230290 YCIFVIRBOAGHSG-UHFFFAOYSA-N 457.530 4.077 0 3 JIAF COc1c2c(c3ccoc3c1OC)OC(=O)[C@@H]1[C@H]3C(=O)Oc4c(c(OC)c(OC)c5occc45)[C@@H]3[C@H]21 14594575 LRROJPIKHKKOOJ-CRWXNKLISA-N 492.436 4.165 0 1 JIAF biogenic,in-vitro COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCc4ccccc4)CC(=O)N32)cc1 15955220 FOSBKXCTEXKVKY-GGXMVOPNSA-N 479.580 4.494 0 1 JIAF biogenic O=C(N[C@H]1CCCC[C@@H]1C(=O)NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1 28568987 UUJCILFUAUVCOT-BDYUSTAISA-N 473.661 4.462 0 1 JIAF COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2on(C)c(=O)c2c1 36476096 YWBFTLMWENNZOY-OCKHKDLRSA-N 467.518 4.319 0 1 JIAF CCOC(=O)c1ncn2c1Cn1c(Cc3ccccc3)nnc1-c1cc(Br)ccc1-2 45246014 CMBWNHOKELKKKB-UHFFFAOYSA-N 464.323 4.023 0 1 JIAF Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O 45336754 NDLWESRHDAMMJY-VWLOTQADSA-N 486.616 4.453 0 1 JIAF O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc2ccccc2n1 64540207 XIUXTKVVTPTDBG-UHFFFAOYSA-N 470.554 4.010 0 1 JIAF O=C(O)c1coc(CN2CCN(C(=O)C[C@H](c3ccc(F)cc3)c3ccc(Cl)cc3)CC2)n1 66258766 DLQAOFQOVCFMOZ-FQEVSTJZSA-N 471.916 4.032 0 1 JIAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NCCc3ccccc3)c3cc(OC)c(OC)cc3n2)C1 82128516 QJMPQGCNGWZFFC-NRFANRHFSA-N 491.636 4.386 0 1 JIAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144135 GBKQHXQHNKCSLH-UHFFFAOYSA-N 454.571 4.396 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)CCc3ccccc3)N(C(=O)c3ccco3)C2)c1 82213787 JYOKKRUBILLYBB-YNJKOYDBSA-N 476.573 4.226 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(C)c2oc(=O)c(-c3ccc(OC)cc3)cc2c1 95593469 NTKNIUVPIVODIB-OAQYLSRUSA-N 464.543 4.133 0 1 JIAF COc1ccc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)cc1 95784630 PXJHTBJKXYFTNK-SQHAQQRYSA-N 459.542 4.435 0 1 JIAF COc1ccc([C@H]2NC(SC(C(C)=O)C(C)=O)=N[C@@H](c3ccc4c(c3)CCCC4)C2=O)cc1OC 102033108 LAVYESZAAOMDQS-BJKOFHAPSA-N 494.613 4.173 0 1 JIAF Cc1nc2ccc(I)cc2c(=O)n1Cc1ccc(Br)cc1 103189828 UAOQHBSGQFPWDU-UHFFFAOYSA-N 455.093 4.120 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccc(F)cc1 147549297 ZTNICFPCCSHZEL-IQGASKDCSA-N 453.558 4.055 0 1 JIAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cccc(O)c5cc4O)c3)cc2C1 167965150 QRTRCKCYFYISJM-UHFFFAOYSA-N 481.552 4.421 0 1 JIAF CCCc1cn(CC[C@]2(O)C(OCc3ccccc3)=C(OCc3ccccc3)C(=O)N2CCC)nn1 169328867 FNCXUDPOSBDLHT-NDEPHWFRSA-N 490.604 4.207 0 1 JIAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CCC(=O)N3)nn2-c2ccccc2)c1)C(F)(F)F 169707439 HFXJPHLTOHSYAU-BEFAXECRSA-N 472.467 4.224 0 1 JIAF O=C(NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)CC1)[C@H]1COc2ncccc21 205625672 LHYBTGRAPULROV-ROUUACIJSA-N 455.427 4.165 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)CCn1ncc2ccccc21 206915521 FPKYODYCUYVHOX-QHCPKHFHSA-N 496.976 4.174 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3ccccc3C(F)(F)F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216889329 XEKHWSVPWJAIPG-CPUCHLNUSA-N 483.491 4.332 0 1 JIAF COc1ccc(CCc2cc(OC)c3c(c2)O[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H](CO)O3)cc1 221365805 SPZSVQMZSYYYEO-AHWVRZQESA-N 482.529 4.085 0 1 JIAF Oc1cc(Oc2c(O)cc(O)cc2Oc2c(O)cc(O)cc2O)cc(-c2c(O)cc(O)cc2O)c1 238777159 HUHABQLIJBVPHX-UHFFFAOYSA-N 482.397 4.289 0 1 JIAF C/C(=C/CC[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)CO 255225563 LCDLXSRJFJBHFD-XOTKZKJKSA-N 492.741 4.444 0 1 JIAF CC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H]3OC[C@@]4(CC[C@H](O)C[C@]14O)[C@]23O 255284269 YFELDVCHWPQROP-GQBFRJEWSA-N 490.681 4.149 0 1 JIAF Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nc(C)cs3)n2Cc2ccco2)n1 299824827 XMQZLMCCMQNAOA-UHFFFAOYSA-N 487.636 4.114 0 1 JIAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NC(=O)/C=C/c2ccccc2)[C@H]1/C=C/c1ccccc1 299849050 XUNNQLWJUYZCBM-WFXJVSHPSA-N 494.591 4.283 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1 299887077 YGPYLLVFMMYZSG-QUBKAYKWSA-N 457.523 4.197 0 1 JIAF Nc1ncc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc2n1 586949617 WKFOVPSVKQFBLB-UHFFFAOYSA-N 458.503 4.195 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)[C@H]2CCCO[C@H]2C1(C)C 587240508 UZJHPANBGOGTAX-HKJSJKENSA-N 494.596 4.177 0 1 JIAF COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342043 YKDWNHYZSVHZQC-JDRJUVJTSA-N 485.508 4.202 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1C 587549838 SBUYOGDSDOSFGD-WMZHIEFXSA-N 457.429 4.263 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(O)ccc1I 587572588 WGQAZDIHUKSEBI-PXNSSMCTSA-N 460.223 4.405 0 1 JIAF COc1ccccc1-c1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n[nH]1 587658884 VXVSOUXDAYULLP-UHFFFAOYSA-N 458.424 4.429 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587794870 VMIVIFBYKHXIAU-WHEQGISXSA-N 479.438 4.228 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cnc(=S)n(C)c2N)N1 587842188 DNNLDCCUMBZQOZ-QKVFXAPYSA-N 459.388 4.459 0 1 JIAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587855998 XHGLXQNTGDGAJL-XUSGNXJCSA-N 461.404 4.803 0 1 JIAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151604 TXUCDOCVJJQWPE-ZIFCJYIRSA-N 490.578 4.199 0 1 JIAF Cc1cc2c(cc1O)[C@]1(C[C@@H](C)CC(=O)[C@H]1CC(=O)c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963492485 RJPKMUWFCVFHDB-FANWLZLTSA-N 455.938 4.036 0 1 JIAF CCCCCc1ccc(-c2cc(CCC(=O)O)c3c(=O)n(C[C@@H]4CCCO4)c(=N)[nH]c3c2)cc1 1857643502 SWNKPSNZXWVRRI-QFIPXVFZSA-N 463.578 4.405 0 1 JIAF CC(C)(C)OC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(OCCN2CCCCC2)cc1 1911580964 VXVKEVGYFUJMLE-QHCPKHFHSA-N 466.578 4.293 0 1 JIAF CC=C[C@@H]1C=C[C@@H]2[C@@H]3C[C@H](C)CC[C@@H]3[C@@H]3Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@@H]1[C@H]23 2356755023 BDMMASMTKZZIAT-RVFHEWQLSA-N 461.602 4.061 0 1 JIAF COc1ccc2c(c1)C(=O)N1[C@H]3c4cc(OC)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2 36387252 NXWWMBMADYSLJX-PUWQJRQGSA-N 470.525 4.404 0 3 JIAF O=C(Nc1ccccc1Cl)c1cc([C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)on1 61926850 ULYFVYRMOBZKAP-CYBMUJFWSA-N 451.957 4.210 0 3 JIAF O=C(N[C@@H]1N=C(c2ccccc2F)c2cc(Cl)cc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 604051 JWORSWLPPNYFJH-DEOSSOPVSA-N 472.907 4.457 0 1 JIAF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1 790749 NCNIHYRBHKZBCD-ZCYQVOJMSA-N 478.637 4.271 0 1 JIAF COc1ccc(C2=C[C@H](C(C)=C(C(N)=O)C(N)=O)C=C(c3ccc(Br)cc3)C2)c(OC)c1 1858598 LSFKGABOUPQRNY-MRXNPFEDSA-N 497.389 4.240 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCN2CCCC2)c1 4152251 QRYMWPGIWBKPFY-AZGAKELHSA-N 465.594 4.178 0 1 JIAF Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccccc3)c2=O)c2ccccc21 25417883 KUDYKEZDIMCQGB-CTNGQTDRSA-N 452.558 4.212 0 1 JIAF biogenic CN(CC(=O)O)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28096515 HYRCDHDYZCEOBC-UHFFFAOYSA-N 487.343 4.409 0 1 JIAF CCCCc1nc2ccc([S@@](C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28756890 KOXXHVYQDSXXFO-BHVANESWSA-N 498.612 4.372 0 1 JIAF O=C(NCC(F)(F)F)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2 45338433 RDXIEOQKNBWIIB-GGBSJPMNSA-N 482.502 4.407 0 1 JIAF O=C(Nc1nc2c(s1)CCCC2)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 49803271 ZNVQMTZHVCRFNC-HXUWFJFHSA-N 474.648 4.497 0 1 JIAF NC(=O)[C@@H](N[C@@H]1CC[C@H](c2ccccc2)C1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 73169746 UEOZYVWQNNCYMF-VTEUIVOGSA-N 485.550 4.136 0 1 JIAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCCCc3ccccc3)ncnc21 82180015 HWUCZOIBARZWJU-HXUWFJFHSA-N 456.594 4.353 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82200513 CLQSUWOAZLJTMN-XDZXDJIYSA-N 478.633 4.102 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2C[C@H]2CCCO2)cc1 82222730 ATAXIGNYCLPSPE-HXUWFJFHSA-N 461.497 4.210 0 1 JIAF CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95679068 BBROUNWBLSFMDY-UZINWLIJSA-N 482.621 4.436 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95714870 DASFEMRUKZAWRC-UMEGOILYSA-N 479.621 4.007 0 1 JIAF CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(NC4CCC4)cc3)on2)CC1 96939416 BKAWZYVFSKSLRW-UHFFFAOYSA-N 478.549 4.334 0 1 JIAF CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccn5)c4)s3)ccc2C1=O 145449981 XYXCUYWYDAQMKW-UHFFFAOYSA-N 462.556 4.259 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCc2ccccc21 147612342 XIGLRHPWOZXGTP-DKXQDJALSA-N 476.621 4.259 0 1 JIAF CCOC(=O)/C=C1\[C@@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169314653 QBHFRMUIKMAWPD-QDYWDXCMSA-N 481.556 4.151 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(F)c(F)c2)[C@@]12C(=O)Nc1ccc(F)cc12 169327891 FWMMQBNRSQTCTC-WRALFONMSA-N 468.431 4.419 0 1 JIAF C[C@H]1O[C@H](SCCCc2ccc(C(F)(F)C(F)(F)c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 169359155 MQUREFZLPJNJOK-WLVWHVFCSA-N 474.516 4.064 0 1 JIAF C[C@H](NC(=O)c1cncs1)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709596 ZNNDDBLIXKKAGR-KXBFYZLASA-N 474.533 4.331 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@H]2c2ccc(Br)cc2)cc1 299868809 SIOJZUUTFJAOTG-DENIHFKCSA-N 484.375 4.071 0 1 JIAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586949832 BVGIVHUQYRJORW-UHFFFAOYSA-N 464.263 4.186 0 1 JIAF CCOC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959981 MAWAKNHGGBISIN-USCONSEESA-N 453.564 4.434 0 1 JIAF CN(CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)C(=O)OCC1c2ccccc2-c2ccccc21 587194305 PMQYMAFANDOBRE-UHFFFAOYSA-N 468.513 4.317 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2c1 587258591 ORUCUOANZUHECC-NRFANRHFSA-N 479.606 4.165 0 1 JIAF COC(=O)c1cc2c(nc1N)Oc1ccc(C(C)C)cc1[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433109 NTDPPVMZFXWXNS-DNOBIOAJSA-N 472.497 4.379 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587442380 JBNUCJHONYBMIV-CYFREDJKSA-N 450.535 4.241 0 1 JIAF COC(=O)c1cc(Br)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[nH]1 587538560 FKASODHVWHAJMV-IERDGZPVSA-N 458.264 4.146 0 1 JIAF CC[C@@H]1[C@H](C(=O)OC)[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583812 VCISEAFSHNDIFP-ZHOXAFGKSA-N 497.544 4.301 0 1 JIAF C[C@H]1COc2c(F)c(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2ccc(F)c(Br)c21 587738020 JHAJYMMODXYTBQ-BNJANLQDSA-N 495.295 4.214 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587741428 HBPAWJSBCKLIGY-TZFGQJNGSA-N 450.308 4.120 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587744764 SSOZEXOHKDFVCA-SLIIYKDFSA-N 450.308 4.120 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCN(C)CC3)n(C)c3ccccc23)N1 587765975 LOARRUNWOOADRC-WNSKOXEYSA-N 471.418 4.455 0 1 JIAF CCOc1ccc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587802017 PBTBFWDCMLHYLK-DMZKTXOQSA-N 464.331 4.162 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)NCc3ccco3)cc2)N1 587839339 GLZYICXRPWEJIX-PEBXRYMYSA-N 493.398 4.457 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cn1 587869682 MRRZMTGLQJDLAJ-GASCZTMLSA-N 495.527 4.023 0 1 JIAF COc1ccc(-c2cc(O)n(-c3cc(C(=O)O)ncc3Br)c2O)cc1Br 587939135 IPRLXXUDXNJTAE-UHFFFAOYSA-N 484.100 4.182 0 1 JIAF Cn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ncccc21 653684762 JKRAYZYPCHIOLK-CTYIDZIISA-N 466.891 4.396 0 1 JIAF C[C@H]1CCCN(C[C@@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)C1 963070532 VGMCSTHNBZAPPW-FYPXXYLISA-N 485.625 4.112 0 1 JIAF CCNC(=O)Nc1ccc(-c2cc(N3CCOC[C@@H]3C)c3nc(C)n(CC(C)C)c3n2)cc1 1772646247 TZGJGUKDJWCSKE-KRWDZBQOSA-N 450.587 4.429 0 1 JIAF O=C(N1CC=C[C@@H](O)[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1 1857649484 MWUCDNHGHRPWFU-RRPNLBNLSA-N 466.541 4.398 0 1 JIAF CNCCCOc1cc2c(cc1-c1c(C)noc1C)ncc1c2n([C@@H](C)c2ccccn2)c(=O)n1C 1911571170 UHXICNQEYQYKEV-KRWDZBQOSA-N 486.576 4.153 0 1 JIAF O=C(N[C@H]1C[C@H](c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1ccccn1 1911572761 NFZIFTVDVOZOII-SHTZXODSSA-N 480.450 4.141 0 1 JIAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCCN1CCOCC1 2356485186 WRETVLSXAPXKOW-DSNGMDLFSA-N 464.691 4.258 0 1 JIAF COC(=O)Cc1c([C@H](C)[C@@H](OC)c2ccccc2Br)nnn1Cc1ccccc1 199723354 QPIFSUVIQWJEIL-OYHNWAKOSA-N 458.356 4.296 0 3 JIAF Cc1c(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C 1898321 WYMAWXMGBPVKFH-VWNXMTODSA-N 499.954 4.294 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCCC2)cc1 4104605 RWHZGFGWFFVWSO-RSXGOPAZSA-N 465.594 4.178 0 1 JIAF CC(C)c1cc2nc(C3CC3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c3ccc(F)cc3)n2n1 13889374 VICBMYJQWOWGBD-BGGMYYEUSA-N 453.514 4.136 0 1 JIAF CC(C)C[C@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957147 PZNDZYGWGFCSEA-LXFBAYGMSA-N 490.579 4.116 0 1 JIAF biogenic COC(=O)[C@H]1[C@@H](O[C@@H](c2ccccc2)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C 27203592 YNLQRXLPKBOEEW-PPGORRQASA-N 491.369 4.422 0 1 JIAF CC(C)(Oc1ccc(S(C)(=O)=O)cc1)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27759280 XBKOWOLBIDWMHF-DBIZQGMDSA-N 489.590 4.184 0 1 JIAF CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1 40577178 AOYLELCYYZBWPU-UHFFFAOYSA-N 483.384 4.210 0 1 JIAF O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2ccccc2Cl)CC1 40973733 ZANLGXZGAMMUEY-UHFFFAOYSA-N 461.997 4.443 0 1 JIAF COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)cc1OC 42922312 RUWQDQCSWXDKCM-UHFFFAOYSA-N 452.526 4.040 0 1 JIAF CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccoc3C)c2)o1)C1CCCCC1 58590540 SQQPEZWYLVFNCS-XMMPIXPASA-N 477.561 4.203 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1cc(OC)c(OC)c(OC)c1 82144572 WMNKHEIFIACQOC-KRWDZBQOSA-N 494.592 4.361 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@H](c1ccccc1)CN2)c1ccccc1 82210295 HDWAAWYPKBHQMN-VWLOTQADSA-N 488.547 4.479 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 82213341 VBIYJSYJTKRAIN-JWQOKGLJSA-N 478.633 4.286 0 1 JIAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=S)Nc3ccccc3F)cc2)no1)C(=O)O 84668538 IVLGRYRILHPUCN-IBGZPJMESA-N 456.499 4.129 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H]1C 95679131 HHIWKORDMJYJAR-OHUGHZGNSA-N 488.673 4.357 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H]1C 95681124 CMBSHFBEZXMTSI-CEYNDMKZSA-N 485.600 4.294 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95688652 BTNLJZNTSQHFEG-SEPYTNNBSA-N 489.016 4.420 0 1 JIAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccccc1)O2 95700075 ZJAVDKAJIVGZAE-UZINWLIJSA-N 487.600 4.049 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95700725 DPJKDVHRAOEIMP-WYEJZRMESA-N 469.601 4.230 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95874084 SJEAFXSKFWOEOQ-TWJOJJKGSA-N 460.553 4.344 0 1 JIAF CCC[C@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96269727 KBTXZIXVSUVLMF-IBGZPJMESA-N 475.471 4.444 0 1 JIAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(C(=O)N4CCCN(C)CC4)nc3)cc12 114725401 FVHBSGBINYXLKC-UHFFFAOYSA-N 480.638 4.336 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)n2c1COCC2)c1ccc(OC)nc1 146078044 ONFDNHQETYSNIX-FGZHOGPDSA-N 476.577 4.184 0 1 JIAF N#Cc1nc(C(=O)NC[C@H](Cc2ccccc2)C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 146778456 GUSZHYVWIFSYBU-SFHVURJKSA-N 467.481 4.278 0 1 JIAF CN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1 166055351 LBMOKRBEBYSURI-HSZRJFAPSA-N 468.561 4.086 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCSCC4)cc3)oc2c1 168937063 PZLOAEHOORDZAA-QGZVFWFLSA-N 464.591 4.173 0 1 JIAF C=C(N)NCCCC(=O)N[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@@H](C)CN2CCCc1ccccc1 169350724 DLMJPGOLEWWFAJ-GCIMQLSOSA-N 490.692 4.052 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)NCc1ccccc1F 206851075 DZIZTYNUFJYMIL-HXUWFJFHSA-N 475.929 4.256 0 1 JIAF CN(C)[C@]12C[C@H](OC(=O)CCN3CCC(O)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 253664584 BSRAWBYCTCKUOT-ZHAKMVSLSA-N 476.661 4.427 0 1 JIAF Cc1ccc(CNC(=O)c2cc(-c3ccnc(N4CCN(C)CC4)c3)cc3c2ccn3C(C)C)c(O)n1 299858901 FCENFIJSNDUUHX-UHFFFAOYSA-N 498.631 4.375 0 1 JIAF C=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1 473086039 ANOFFSQRETVGHH-UHFFFAOYSA-N 467.577 4.100 0 1 JIAF CCOC(=O)c1c[nH]c2ccc(F)cc2c1=Nc1ccc(NCCCN2CCN(CC)CC2)cc1 473144987 BAWQXJGORYTSKM-UHFFFAOYSA-N 479.600 4.156 0 1 JIAF CCCCOc1cc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c2cc1Br 586943911 BXGDZHYKONXHHE-UHFFFAOYSA-N 456.362 4.122 0 1 JIAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 586944028 FKJBNZJOIBASDM-UHFFFAOYSA-N 470.389 4.368 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1C=O 586967843 FTFUJSTXMRDPPX-UHFFFAOYSA-N 474.995 4.278 0 1 JIAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2c1 587119444 XRNREDQUIBWWEH-UHFFFAOYSA-N 469.876 4.475 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(OC)cc4[nH]2)cn3C2CC2)CC1 587173295 XPCUIENUFCUZFP-UHFFFAOYSA-N 461.541 4.169 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cncc(Br)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240779 WQDHPSYKOQDCFA-SZELWCTASA-N 451.365 4.275 0 1 JIAF O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)c1c(CO)oc2cc(Br)cnc12 587275932 HZOURRIIFFLSBQ-UHFFFAOYSA-N 472.744 4.173 0 1 JIAF O=C1c2cccc(O)c2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)cc(CO)cc21 587349818 FZLLVIVKEVHBTC-OUTSHDOLSA-N 498.462 4.282 0 1 JIAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CS(C)(=O)=O 587360094 LMNDUAQBSGCAAX-NOZRDPDXSA-N 470.518 4.359 0 1 JIAF COC(=O)c1ccc(OCCOc2cccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1 587441610 LKANEWDNVODKNT-ATIYNZHBSA-N 460.482 4.428 0 1 JIAF COC(=O)C[C@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580758 DJYLARTZPNKSLT-NIIFMQKASA-N 497.544 4.303 0 1 JIAF C[C@@]1(CCC(=O)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606931 JQDCJZABFTUANM-DHLKQENFSA-N 466.511 4.179 0 1 JIAF CCOc1ccc(-c2nn(C(=O)Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1OCC 587670855 IUAQDOZENYEIFG-UHFFFAOYSA-N 472.497 4.473 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccnc(N(C)C)c3)c(=O)c3ccccc23)cc1OCC 587671142 KMUSPOXCIXOMLY-UHFFFAOYSA-N 458.518 4.010 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(=O)N3CCOCC3)c3ccccc23)N1 587765020 IDDSWNHVAJQLCH-IZHWHUGBSA-N 486.385 4.025 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C2CC2)([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587769259 NXODSUFVTWETHQ-OLPMXTGOSA-N 469.395 4.364 0 1 JIAF COc1cc(OC)c([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587810923 YLKMKHXLBGPXAB-AMXDTQDGSA-N 482.346 4.257 0 1 JIAF COc1ccc2c(c1)[C@]1(C=C(c3ccc(OC)c(OC)c3)O2)NCCc2nc3ccccn3c21 962981268 FWKYQOOMUJOVEX-MHZLTWQESA-N 455.514 4.183 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1cc(F)c(F)c(F)c1)c1ccccn1 963155518 YRJAJRRBVUBQFE-WAIKUNEKSA-N 491.491 4.494 0 1 JIAF Cc1ccncc1[C@@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963529812 YSWZZXVISAYRMB-WMZHIEFXSA-N 453.336 4.057 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N(C)CCCO)cn1 1772571147 DYBNNZGGVNHERU-UHFFFAOYSA-N 460.456 4.422 0 1 JIAF COc1ccc(S(C)(=O)=O)cc1-c1cc([C@H](CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 1772608260 AFOXNIIVGDEDEH-KRWDZBQOSA-N 484.452 4.083 0 1 JIAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3cccc(Cl)c3)oc21 1772615124 ZYKNKRIATZOUNQ-UHFFFAOYSA-N 459.329 4.240 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC(F)(F)[C@H](O)C1 1772657433 QTXFNFAEPQLDAZ-QGZVFWFLSA-N 453.367 4.283 0 1 JIAF CCOC(=O)CCCOc1ccccc1CCc1[nH]c(=N)[nH]c(=N)c1-c1cccc(Cl)c1 1857546213 VOTSGBHEOMVRBQ-UHFFFAOYSA-N 454.958 4.129 0 1 JIAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356565787 LEVWMALVAZUERI-PLHQXEFPSA-N 454.607 4.428 0 1 JIAF CC(C)(C)n1nnnc1[C@H](c1ccnc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 95603757 SLMPNWVSNCXORD-DEOSSOPVSA-N 482.592 4.046 0 3 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 768695 IXCSVZSRFLCWBA-ZDXQCDESSA-N 453.970 4.292 0 1 JIAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H](CO)O4)cc1 14884970 SNQTUOYUOKUVTK-DHLKQENFSA-N 492.480 4.065 0 1 JIAF biogenic CC(C)([C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1)S(=O)(=O)c1ccccc1 27755250 RITCCFCLZYDHBX-XIYUDERRSA-N 459.564 4.175 0 1 JIAF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CF 28134869 OJKUREGQWWDLDK-CDPUVHGUSA-N 482.571 4.434 0 1 JIAF COc1ccc(C(=O)CCc2ccccc2)c(OC[C@@H](O)CN2CCN(c3ccccc3C)CC2)c1 28634862 CGMZYAPKHOQKNY-VWLOTQADSA-N 488.628 4.381 0 1 JIAF O=S(=O)(Cc1ccccc1)c1cc(CCc2ccccc2)nc(S(=O)(=O)Cc2ccccc2)n1 40957377 MKCGQJACRTUQOM-UHFFFAOYSA-N 492.622 4.210 0 1 JIAF CC(C)(CNC(=O)[C@@H]1CCCCN1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1 45302835 RTXIGAYXHFNRSZ-SFHVURJKSA-N 453.974 4.034 0 1 JIAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCc3c[nH]c4ccccc34)C2)C1=O 73197923 IQUGSVUQLUMNAQ-PMACEKPBSA-N 473.573 4.179 0 1 JIAF CC(C)[C@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95678729 RFSXMDVZFWHRJB-JLFWUPFSSA-N 495.664 4.397 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCc1ccccc1)[C@H](C)CO2 95687084 MUZSUMAYYRPTFF-YPCDYVTLSA-N 481.637 4.084 0 1 JIAF CCCCC/C=C\C=C\C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 101647097 XMXZQPNIMGCMHC-JFSCPWEMSA-N 498.660 4.059 0 1 JIAF COc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696097 CSPPXPIENWGPNS-VXKWHMMOSA-N 450.560 4.077 0 1 JIAF COc1cc(O)cc(N(CCCNCC(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 204150571 KQUZULPXQBSMSS-UHFFFAOYSA-N 472.471 4.414 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 299873858 AKRPZDYXVPPRIW-JNFCKZNWSA-N 487.549 4.204 0 1 JIAF COc1cccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 586926469 PKABKLRIMPDIHJ-UHFFFAOYSA-N 471.579 4.412 0 1 JIAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]1)C2 587247511 SYBYMCVMEFZNMH-XMMPIXPASA-N 482.993 4.369 0 1 JIAF COc1cc2c3c(c1)O[C@@](CCCCC1OCCO1)([C@H](C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587433015 OLQJVUYBSRHBIJ-LCAJTWGOSA-N 461.555 4.028 0 1 JIAF CN1CCO[C@H]([C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587550926 ZIRQUJIPSHWIFU-HWBMXIPRSA-N 451.906 4.233 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587742413 REGQKAMQYSARAY-DQBPJBCISA-N 461.375 4.375 0 1 JIAF O=C(NCc1ccc(F)cc1)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1Cc1ccc(Cl)c(F)c1 618016840 FBUUFKCDCHJLAZ-FGCOXFRFSA-N 474.910 4.403 0 1 JIAF COc1cc(C=O)ccc1OC[C@@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962730961 PUEVPFFQJUHCDP-OFVILXPXSA-N 469.459 4.476 0 1 JIAF COc1ccccc1[C@@]1(c2cc3c(cc2Br)OCCO3)NCCc2ccc(O)cc21 963329417 NZRZIEUTNYHJES-XMMPIXPASA-N 468.347 4.372 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)C1=C[C@H](CNc2ncc(C(F)(F)F)cc2Cl)ON1 963605895 HLRJHKNMLHDSQM-QEXXDVAHSA-N 498.933 4.420 0 1 JIAF COc1ccc2c(c1OC)[C@@](COC(C)=O)(C(C)(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805523 DWAKKNGIKAADGE-NDEPHWFRSA-N 492.572 4.257 0 1 JIAF CN(CCN)C(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772612441 CXMBMNNJJHAYGT-UHFFFAOYSA-N 492.942 4.010 0 1 JIAF CCOC(=O)C1=C(C(=O)OCC)[C@@H](c2ccc(O)c(Cl)c2)Nc2c1c1ccccc1oc2=O 1772615005 MNOBMNQXSIZXNT-HXUWFJFHSA-N 469.877 4.199 0 1 JIAF COC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3c[nH]nc13)c1cc(Br)ccc1O2 1857588176 UTFIEXBNGOPQEA-SFHVURJKSA-N 499.365 4.180 0 1 JIAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C(N)=O 1857764817 JFWIMLMCCSDOLN-UHFFFAOYSA-N 480.999 4.329 0 1 JIAF Cc1cc(O)c(C)c(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)c(C)c2O)c1 2356386643 QUVZPCQMCZMGDL-UHFFFAOYSA-N 452.459 4.490 0 1 JIAF C[C@]1(O)CCN(C(=O)c2ccccc2F)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356473273 ZPFUFBZEECLCLO-IMSXRSKXSA-N 456.514 4.163 0 1 JIAF CO[C@]12C(=O)N(C)C(=O)[C@@]1(OC)c1c([nH]c3cc(Cl)ccc13)-c1[nH]c3cc(Cl)ccc3c12 2356587210 BWXHBPKKPBUIRE-ZRZAMGCNSA-N 470.312 4.319 0 1 JIAF CC[C@@H]1C(c2ccc(F)cc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O 13814046 KIPQWGSFJPJVNR-IEBWSBKVSA-N 460.303 4.186 0 3 JIAF aggregator COc1ccc([C@@H]2C=CCN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2cccc(F)c2)cc1 17889308 QZHHNLYINPZOFI-SANMLTNESA-N 494.588 4.473 0 3 JIAF COc1cc2c(=O)n(C3CCCC3)c(=O)n(CC(=O)c3ccc(Br)s3)c2cc1OC 2498549 NUABYOKMWXQPKM-UHFFFAOYSA-N 493.379 4.002 0 1 JIAF CC[C@@H](C(=O)Nc1ccccc1C(=O)OC)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C 8611442 HPNJXRHAMKGMHK-QFIPXVFZSA-N 458.518 4.180 0 1 JIAF Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc21 13473163 YUVVFFWEIJRBBC-UHFFFAOYSA-N 469.570 4.402 0 1 JIAF COc1cccc2c1C[C@@]1(CCCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 13759918 OEQUHNCHYOZDKW-MHZLTWQESA-N 454.611 4.344 0 1 JIAF CCC[C@@H](Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(=O)N(C)C 13794815 JOMPFCJRRQSBID-MRXNPFEDSA-N 474.407 4.074 0 1 JIAF Clc1cc2nc(C3CCNCC3)n(Cc3ccc(CN4CCNCC4)cc3)c2cc1Cl 22042863 SVKXJUGDEABTDC-UHFFFAOYSA-N 458.437 4.264 0 1 JIAF CN(CC(=O)N1CCN(c2ccccc2)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 40980376 YCQVUICBLXERSU-NRFANRHFSA-N 461.437 4.243 0 1 JIAF CC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@]1(C)Cc2ccc(O)cc2CN1 45288423 WGPUDGSVDRPEIT-ZXBQXJGLSA-N 493.692 4.333 0 1 JIAF Nc1nccc(-c2ccc3nc([C@H]4COc5ccc(C(=O)NC6CCCCC6)cc5C4)[nH]c3c2)n1 49054600 GDNPVPNECGADAP-LJQANCHMSA-N 468.561 4.383 0 1 JIAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)no1)C(=O)O 68199417 PSZWKMWOVBEISZ-IBGZPJMESA-N 458.421 4.103 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198258 ZVVFFYJLTRWMIG-DFMIVSQNSA-N 498.664 4.261 0 1 JIAF COc1ccc(-c2nc(C(=O)NCc3ccccc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12 84605195 BOLLDKGQXJNMEQ-UHFFFAOYSA-N 474.414 4.445 0 1 JIAF O=C(Nc1ccc(F)c(Cl)c1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12 84738838 OCTVBFBABMOXDW-UHFFFAOYSA-N 462.916 4.396 0 1 JIAF NC(=O)c1ccn(-c2cccc(C(=O)N3CCN(CCCCCCc4ccccc4)CC3)c2)c1 95582925 NFCJUFUOICHTGD-UHFFFAOYSA-N 458.606 4.137 0 1 JIAF COCCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)cc1 96922566 STOTZVMKYFVUME-UXHICEINSA-N 493.461 4.033 0 1 JIAF COc1cc(-c2[nH]c(C(=O)NC[C@@H]3CCCO3)cc3c4ccccc4nc2-3)cc(OC)c1OC 102375990 UJTKFAJRHSQRMS-INIZCTEOSA-N 461.518 4.269 0 1 JIAF CN(C(=O)OC(C)(C)C)[C@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 140114498 SCYISXNOJNOZQW-FQEVSTJZSA-N 460.582 4.074 0 1 JIAF COc1ccccc1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC(F)(F)C1 205025398 OIOXBVUZMYKPLN-FQEVSTJZSA-N 477.515 4.273 0 1 JIAF COC(=N)c1nc2ccc3ncnc(Nc4cc(Br)c5c(c4)OCO5)c3c2s1 207593360 RDWOWHGVIKYPLI-UHFFFAOYSA-N 458.297 4.446 0 1 JIAF CC(C)=C1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@@H](O)C[C@H]5[C@@H]4CC[C@H]3[C@H]2O)C1=O 255273990 VSNSBSZXWOFUMA-GSBMLPAVSA-N 472.714 4.084 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc4cn[nH]c4cc3[nH]2)CC1 586926661 SJRIORABYVLNDG-UHFFFAOYSA-N 481.578 4.279 0 1 JIAF Cc1cc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2cc1Br 586946232 OWUMKRNDFFCMGU-AWEZNQCLSA-N 464.385 4.067 0 1 JIAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)c2N)C1 586954458 BPLRAZVWPXTHNI-UHFFFAOYSA-N 478.418 4.167 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(CCC(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546977 KOVDZLNAMYBWQM-SBUREZEXSA-N 496.434 4.178 0 1 JIAF Nc1ccc2c(c1N)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576432 GXNRCKWCDXSSGQ-WXVAWEFUSA-N 450.450 4.006 0 1 JIAF Cc1cccc([C@H](O)[C@@]2(c3cccc(C)n3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587587591 NHBFNQLLNPITBX-NPAAKHOSSA-N 454.482 4.390 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(OC(F)F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587719396 QNWGVKZAUOADGU-WSVYEEACSA-N 486.284 4.365 0 1 JIAF C=CN1CC[C@H]([C@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587767152 IUQURUJCZGAYNY-IGMHASDESA-N 459.359 4.367 0 1 JIAF CCOC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587771927 UMQILTQYRYCENV-PFDOBSCMSA-N 485.394 4.280 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cn1 587870731 QLBSFJWWPJFQCW-UHFFFAOYSA-N 456.474 4.412 0 1 JIAF O=C1N(Cc2ncon2)c2ccc(Br)cc2[C@]12NCCc1cc(-c3ccccc3)ccc12 962664328 NNKRNISBNWGYMZ-VWLOTQADSA-N 487.357 4.435 0 1 JIAF CN1CCC2(CC1)C[C@]1(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)c1ccccc1O2 963191844 ZILDIGMXUWJXMT-HXOBKFHXSA-N 480.914 4.448 0 1 JIAF CCOc1nccc(I)c1[C@@H]1c2cccc(Br)c2CCN1C 963282165 WNJIIOAUPZZRLV-INIZCTEOSA-N 473.152 4.425 0 1 JIAF COc1ccccc1CC[C@@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963526993 PKCXGJWYDSGAEF-LVXARBLLSA-N 453.485 4.463 0 1 JIAF CC1=C[C@@]2(CC(=O)N1CC1CC1)c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963841468 PHAKGXCEDSKCMM-FQRUVTKNSA-N 454.567 4.373 0 1 JIAF CN1CCc2cnn(C)c2[C@@]1(CCC1OCCCO1)c1ccc(Cl)c(Br)c1 963954015 FXLIHWMQTSWHKC-HXUWFJFHSA-N 454.796 4.111 0 1 JIAF C[C@@H](Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1cccc(C(F)(F)F)c1 1857591574 FKMFOIRTSMQWMV-GFCCVEGCSA-N 487.467 4.111 0 1 JIAF COc1cc(C(=O)c2nc(=Nc3ccc(F)c(F)c3)[nH]c3ccsc23)cc(OC)c1OC 1857596883 IMKCTECLOSLDEH-UHFFFAOYSA-N 457.458 4.392 0 1 JIAF COc1cc(-c2cc(C(=O)NCCN(C)C)c3ccc4c(c3n2)CCCC4)cc(OC)c1OC 1857598626 PTHFSFGGNURLJQ-UHFFFAOYSA-N 463.578 4.098 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CCN(Cc5ccncc5)CC4)cc3n2)cc1Cl 1857607875 RWTOTLMIPACXCS-UHFFFAOYSA-N 463.969 4.389 0 1 JIAF COc1ccc([C@]2(c3[nH]c(=N)[nH]c3-c3ccc(O)cc3)N=C3N=CC=C4c5ccccc5N=C2N43)cc1 1857612763 LAKIFSXWKDYGDL-MUUNZHRXSA-N 487.523 4.288 0 1 JIAF COC(=O)c1ccc2c(c1)C(=Cc1cc(Br)c(O)c(Br)c1)C(=O)N2 1857623136 XGIIRMLBZISRPR-UHFFFAOYSA-N 453.086 4.197 0 1 JIAF COc1cccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3C(C)=O)CC2)c1 1857752736 HGSDRALPNYWENA-UHFFFAOYSA-N 464.562 4.294 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Cc3ccccc3)cc2)[C@H]1NC(C)=O 1857766216 VRAACNQPRYXGQE-OYUWMTPXSA-N 464.606 4.229 0 1 JIAF O=S(=O)(c1ccc2c(c1)c(Oc1ccc(F)c(Cl)c1)nn2C1CC1)N1CCC(O)CC1 1911586898 PHECRGJMVGRMFN-UHFFFAOYSA-N 465.934 4.101 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)[C@@H](CC[C@@]12C)C(C)(C)[C@@H](O)C[C@H]3O 2356585267 KINGYHPWIGODKK-LEHUNINKSA-N 492.741 4.442 0 1 JIAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccoc2)ccc1OC 770283 BHTMZRKJVRQGPK-RSXGOPAZSA-N 477.561 4.204 0 1 JIAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1OC 4055614 GSCXCFCDFNFBIN-AZUAARDMSA-N 481.774 4.356 0 1 JIAF C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1)c1cccc2ccccc12 4381695 JYLNRQSZNGBBHM-XAXKJMDRSA-N 480.568 4.307 0 1 JIAF COC(=O)C[C@@]1(C(=O)Nc2ccc(-c3ccccc3C)cc2)CC(c2cccc(C(=N)N)c2)=NO1 13799262 QDOLXXYRZRGMGK-HHHXNRCGSA-N 470.529 4.011 0 1 JIAF COc1ccc(OC[C@H](O)CN2CCC(N(C(=O)c3ccccc3)c3ccc(F)cc3)CC2)cc1 26174105 XOYORCFADYQHIU-RUZDIDTESA-N 478.564 4.385 0 1 JIAF c1cn(-c2ccc([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cc2)cn1 28903361 SURMDNBXOGRWFS-WUFINQPMSA-N 458.606 4.256 0 1 JIAF O=C(Nc1cccc2c1O[C@@H](c1nn[nH]n1)CC2=O)c1ccc(OCc2ccc3ccccc3n2)cc1 29408881 VLYANKLUCCYJRH-XMMPIXPASA-N 492.495 4.286 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCc3ccccc3C2)[C@@H]1c1c[nH]c2ccccc12 34861349 XSNSXCPQOCRMOB-IZLXSDGUSA-N 478.596 4.253 0 1 JIAF CN1CCN(CC(=O)O[C@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 40878117 OUNJNJICLLAMIU-NVSKNVRVSA-N 487.688 4.362 0 1 JIAF CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O 40952306 HMRDXCZNJVAJQN-UHFFFAOYSA-N 490.608 4.141 0 1 JIAF CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCN2CCCCC2)cc2ccccc21 43076098 FWPLUVHDRWZXEC-CWAQXLGLSA-N 464.654 4.184 0 1 JIAF Cc1cc(-c2ccc(CNC3CCN(C)CC3)cc2)ccc1S(=O)(=O)NCc1ccccc1 45230422 GXPDHWUARRMNOM-UHFFFAOYSA-N 463.647 4.324 0 1 JIAF CCCOC(=O)C[C@@H]1C(C(=O)OCCC)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 72114728 AFLHGNKSBLYMCT-NRFANRHFSA-N 469.534 4.314 0 1 JIAF Cc1n[nH]c(C)c1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72185743 UNMMKYPMUWWFDD-JOCHJYFZSA-N 457.500 4.424 0 1 JIAF O=C(O)c1cc(-c2ccccc2)c(=O)n2c1S(=O)(=O)c1ccc(OC3CCCCC3)cc1-2 82157941 QXMGYZVFWOQYSJ-UHFFFAOYSA-N 451.500 4.060 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)cc1 82213498 MDOLNRHPMIGHBL-PTSWZXCVSA-N 492.660 4.416 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cc(OC)c(OC)c(OC)c1 82216667 FRJIDLYJMPVPNP-MRXNPFEDSA-N 482.556 4.491 0 1 JIAF O=C1N[C@H]2CS[C@@H](CCCCCc3cn(CCCOc4ccc5ccccc5c4)nn3)[C@@H]2N1 89469583 JLCFTAIPJCGDFV-KMDXXIMOSA-N 465.623 4.169 0 1 JIAF C[C@@H](NC(=O)[C@H]1CCCCN1CCO)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95587052 RFOGWAWYFJVZET-NFQMXDRXSA-N 496.615 4.459 0 1 JIAF CCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1 95588617 YRXIFXIMOKWTMR-UHFFFAOYSA-N 475.570 4.231 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2 95688327 KZQLWMFDTATSFP-OUDXUNEISA-N 497.636 4.050 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3C)cc1 95795926 FNXFPPYQKSYJER-RNJDCESWSA-N 475.633 4.336 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H](CO)N3C)c1 95877737 CTPDWKZKPAASMX-DNRSQYFGSA-N 482.577 4.064 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(C4CCC4)[C@H]4CCOC4)c(OC)nn23)c(OC)c1 96172602 HHMPHZBYBQVDLL-KRWDZBQOSA-N 473.595 4.383 0 1 JIAF Cc1ncc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2c1OC(C)(C)OC2 96173155 YXEGXIRCKPMOAH-UHFFFAOYSA-N 487.604 4.388 0 1 JIAF Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](O)[C@H](N)C3)ccc2F)c1 139820774 XDENGFSQWNBWJS-JWGOKDHHSA-N 452.505 4.184 0 1 JIAF CN(C)CCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1 168410875 CAVHAXDNOMXDSP-PLACYPQZSA-N 476.459 4.288 0 1 JIAF CNC(=O)c1ncccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169696686 ZYHYOJHMMXGWLA-UPVQGACJSA-N 489.597 4.367 0 1 JIAF Cc1ccc(Br)c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)c1 169704000 BKPJDKWFAQNVMG-UHFFFAOYSA-N 456.340 4.499 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3nn(C)c4ccc(Cl)cc34)c2)c2cncnc21 169707688 HKVVFZQSRCAPEU-UHFFFAOYSA-N 487.951 4.360 0 1 JIAF CS(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](CC2CC2)c2ccc(C(F)(F)F)nc2)c1 207684597 SFZLGHHEORQIDV-AWEZNQCLSA-N 460.905 4.471 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cn1 226108112 BRZNUKPLXGMSJL-SLEUVZQESA-N 477.422 4.204 0 1 JIAF CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@H]2N1CCCC1 299831483 QBPJJWQYSRZQSP-RZUBCFFCSA-N 468.425 4.222 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(F)c(F)c(F)c2[nH]1 586956279 CVMYWPLDIXJSHB-UHFFFAOYSA-N 459.449 4.407 0 1 JIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587000786 KUSIFBCSUYIZOF-INIZCTEOSA-N 478.354 4.109 0 1 JIAF Nc1cc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2cc1N 587237897 QNUSOZMZTLNTIP-UHFFFAOYSA-N 469.545 4.272 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240331 STXBBDWWIDCJMF-PBPZHQAMSA-N 455.534 4.443 0 1 JIAF O=C(c1cc2n(n1)C(C(F)F)=CC(=C1CC1)N2)c1c(CO)oc2cc(Br)cnc12 587277094 ZNQUMAJVPPIUJN-UHFFFAOYSA-N 463.238 4.090 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350531 ZLAKOUVUQGKLTQ-DVBNTOJCSA-N 499.535 4.449 0 1 JIAF CCCCn1nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c2ccccc2c1=O 587662319 ZLXNNRDKRRROKC-UHFFFAOYSA-N 468.488 4.401 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3OC[C@@H]1C 587739280 VAKKJPIZQFKDQG-IMXIGIQMSA-N 495.295 4.214 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)N1 587855420 GBQNNTXTWLIBMP-LAJNKCICSA-N 475.387 4.106 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)CC[C@]21c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963138788 IGOIKMZPLQJIEY-FYSMJZIKSA-N 493.626 4.396 0 1 JIAF O=C1Nc2ccccc2N/C1=C/[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963231475 MRESEZISOKWHGB-IEAWOVTASA-N 462.509 4.025 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(Cc2ncco2)CC1 1772576163 QYPGRKGSCYPOAK-UHFFFAOYSA-N 483.450 4.387 0 1 JIAF COc1cc(C(=O)N[C@H](c2nc(C(=O)N3CCC(F)(F)CC3)cs2)C(C)C)cc(OC)c1OC 1772615887 BLTPDRFLOHSPLN-SFHVURJKSA-N 497.564 4.167 0 1 JIAF C[C@H]1c2ccc(S(C)(=O)=O)cc2N(Cc2ccccc2)C[C@@H](C)N1C(=O)Nc1cccnc1 1772616808 BORYATIHUWWRHT-MOPGFXCFSA-N 464.591 4.489 0 1 JIAF CC(C)(O)c1ccc(N2CCN(c3nnc(/C=C4\C=C[C@@](O)(F)C=C4F)c4ccccc34)CC2)nc1 1857582921 PGKOUFPOSVBYHB-QSRNJPNHSA-N 491.542 4.044 0 1 JIAF CCOC(=O)c1ccc(N2C(=O)C(O)=C(NC(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 1857747695 LTIJFIZCRLQXMJ-HSZRJFAPSA-N 472.497 4.159 0 1 JIAF CCCCCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(OC)c(OC)c4)c(C)nc23)C1 1911581452 YKNCMLXMCWXKLK-HXUWFJFHSA-N 465.598 4.306 0 1 JIAF CNC(=S)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 760167 BLCYRWXWEXCRJA-IFMALSPDSA-N 467.635 4.204 0 1 JIAF COc1ccccc1N1CCN(CN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1 13782628 IHBNUZUTLCCGGH-UHFFFAOYSA-N 465.553 4.016 0 1 JIAF CC(C)CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 15956353 XFPMHMVBFIZTRX-NFBKMPQASA-N 466.379 4.271 0 1 JIAF biogenic CCc1cc(NC(=O)NC[C@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 28342614 ZNHOHPSHSBMVBS-OAQYLSRUSA-N 479.604 4.045 0 1 JIAF COc1cc(N(C)CCCNC(=O)N[C@H](C(=O)O)c2ccccc2)c2nc(C(C)(C)C)ccc2c1 28642468 VKRSOMCUASNIKQ-DEOSSOPVSA-N 478.593 4.492 0 1 JIAF Cc1cn(CC(=O)Nc2cccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)c2)c(=O)[nH]c1=O 45191464 JILGJDLDMJLAHL-UHFFFAOYSA-N 465.513 4.002 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccsc3)cc2)s1 45227369 CVOAPYXNEVRSRT-UHFFFAOYSA-N 461.678 4.141 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccccc3[C@H]3C[C@@H]3C(=O)O)c2)c2ncccc2c1=O 72109110 DDVHCGNQPCSRQB-PKTZIBPZSA-N 465.509 4.133 0 1 JIAF CCCCOC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069168 BWWVPKSSACLWQQ-HXUWFJFHSA-N 466.559 4.038 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1 82152750 HXROKNBNIHOSFV-UHFFFAOYSA-N 471.970 4.066 0 1 JIAF CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(CCCN(CC)CC)c4C)CC3)c12 84603382 JNHVUMXNINQBHC-UHFFFAOYSA-N 470.065 4.478 0 1 JIAF Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncccn2)cc1Cl 95585332 OXUSVOQQZPDUAW-UHFFFAOYSA-N 495.323 4.488 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95679572 WXPTUECRQXNGRW-XHNVNVPESA-N 471.642 4.031 0 1 JIAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@@H](c4ccc(/C=C/c5ccccc5)cc4)[C@@H]3C2)cc1 95871487 NUNOLATUTKCNJB-YEMLKADPSA-N 483.568 4.069 0 1 JIAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)C(C)(C)C2=O)cn1 116676413 CGDCALKLKRTNSH-UHFFFAOYSA-N 461.444 4.302 0 1 JIAF C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1cccnc1 117513774 UEIIOMUQEUVWNY-AWEZNQCLSA-N 455.440 4.305 0 1 JIAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(-c2cc[nH]n2)cc1 148232724 KGGARTYOGOKBGJ-FQEVSTJZSA-N 496.539 4.290 0 1 JIAF C/C=C/c1cn2c(-c3ccc(C(=O)NC4CC4)c(Cl)c3)cnc2c(NCc2ccnn2C)n1 169208798 FNQYWLGUGJFJOR-ONEGZZNKSA-N 461.957 4.321 0 1 JIAF COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 169688307 IYXYYOXLKGNVGP-UKBAYJJMSA-N 457.548 4.316 0 1 JIAF O=C(O)[C@@]1(NS(=O)(=O)Cc2ccc(F)cc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1 202321277 JOYFIWFOTDHWJM-HSZRJFAPSA-N 459.926 4.188 0 1 JIAF N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3cncnc3)csc12)Cc1ccccc1 223692927 YXQRWPZLJXSUAG-KRWDZBQOSA-N 457.538 4.331 0 1 JIAF COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1ccc(C)nn1 299833490 OWFIKJUTRFBTBN-UHFFFAOYSA-N 455.522 4.041 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C)c(Br)cc2[nH]1 586937610 QTGKAYMABNYURN-OAHLLOKOSA-N 454.415 4.407 0 1 JIAF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587012176 PJMFZOLACZWNEK-UHFFFAOYSA-N 482.009 4.065 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(C[C@@](O)(c3nc(C)cs3)C(F)(F)F)nc2c1 587092803 ARZHIIGKMZRYNA-MRXNPFEDSA-N 478.290 4.260 0 1 JIAF Oc1nc(O)c2ccc(-c3cccc(N4COc5ccc(Br)cc5C4)c3)nc2n1 587366226 LLJQPWWOSCWBNH-UHFFFAOYSA-N 451.280 4.222 0 1 JIAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1c(C)nn(-c4cccc(C(F)(F)F)c4)c1C)[C@@H](C2)C3=O 587423662 USUKSTXWFIVFOQ-GAJHUEQPSA-N 472.419 4.244 0 1 JIAF Cc1cccn2c(=O)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3C[C@H](C)O[C@H](C)C3)nc12 587527338 SZSFLBHEWNYHCI-IEGUWTFLSA-N 473.573 4.202 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H]2OC2CN(C(=O)OC(C)(C)C)C2)N1 587759303 FRXGVBAQGHUOLJ-HXGDPMPDSA-N 455.368 4.116 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587761579 QCQZZFYRYWZXIZ-TWWFPWMWSA-N 461.375 4.407 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587768697 MDWADMLEKDCDPX-XHTPRNKISA-N 468.411 4.404 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cccc(C(=O)OC)c2[nH]1 587786030 AWRXUTSEBCQBIR-UHFFFAOYSA-N 478.457 4.324 0 1 JIAF CNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccc(Br)cc1 621485630 CHEYKPOLEIAVAR-UONOGXRCSA-N 472.166 4.063 0 1 JIAF Cn1nc(C(F)(F)F)c2cc([C@@H]3c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)sc21 962660348 HDQIVUSQMAZKRL-HRAATJIYSA-N 460.481 4.390 0 1 JIAF CC(C)(C)OC(=O)NCC(=O)N1CC[C@H](C[C@H]2c3ccsc3CCN2Cc2ccco2)C1 962702532 AUMJSEOIJUQGNL-XLIONFOSSA-N 459.612 4.204 0 1 JIAF COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc([C@@H](OC)[C@@H]3CCOC3)c(Cl)c2C1=O 1772573356 AZFROWZIMGUVBM-ASSNKEHSSA-N 481.376 4.334 0 1 JIAF Cn1c(CNc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)nnc1-c1ccncc1 1772600283 VZALQQCVHAISSG-UHFFFAOYSA-N 466.467 4.438 0 1 JIAF COc1ccc(Oc2ccc([C@H](c3ccccc3)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857544014 VAWGSGPLXOQOIG-QHCPKHFHSA-N 479.544 4.223 0 1 JIAF Cn1nc(-c2ccc(C(C)(C)C)cc2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2c[nH]nc2C1 1857567892 BUTLEWIFQZBNOV-UHFFFAOYSA-N 472.549 4.419 0 1 JIAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2c(C)cccc2C)cc(OC)c1OC 1911573896 QZBHXFNBZRKHRI-DKUWSORSSA-N 495.620 4.083 0 1 JIAF CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1 2356352983 FORUYMPERXZWFE-HOFKKMOUSA-N 480.561 4.059 0 1 JIAF COCCC[C@@H]1Oc2c(cc(OC)c3cc(O)ccc23)[C@H](O)[C@@H]1[C@H]1COc2ccc(OC)cc2[C@@H]1O 2356472029 ISWQBTJHCFBGQM-WEVICVSQSA-N 496.556 4.142 0 1 JIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@H]2[C@H]1O 2356532069 FLELEIOOVUJAPQ-PCKDXVPISA-N 484.666 4.348 0 1 JIAF O=C1[C@H]2C[C@@H](CN2C(=O)c2ccc(C(F)(F)F)cc2)Oc2ccccc2N1Cc1cccnc1 2356557439 OQKVKFXHOKEDIL-PZJWPPBQSA-N 467.447 4.309 0 1 JIAF CC[C@@H]1Cc2cc(O)ccc2-c2c(OCCO)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(OC)c1)O3 2356731139 DHCLIIHAOZIODH-CISHJPHDSA-N 478.541 4.231 0 1 JIAF COC(=O)c1c(OC[C@@H]2[C@](C)(O)CC[C@@H]3C(C)(C)CCC[C@]32C)c(C)c(OC)c2c1[C@@H](O)OC2=O 2356832244 JTZRGALJGAWNLX-NUTALZERSA-N 490.593 4.324 0 1 JIAF Cc1c(CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 2356857302 LLBPXCTWKXQBDM-UHFFFAOYSA-N 486.592 4.274 0 1 JIAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 4437533 VNGZMNIFKLYSKR-IZZNHLLZSA-N 472.541 4.048 0 3 JIAF C[C@@H](NC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)c1cccc2ccccc12 36389461 TZIJPCFUJYOIEO-GOSISDBHSA-N 456.502 4.023 0 3 JIAF CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(Cc3ccco3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2135265 CIDBBEOMGJZMEM-ONOMSOESSA-N 499.567 4.400 0 1 JIAF biogenic COc1ccc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cc1 3648912 MBVJGLATCYQBFU-UHFFFAOYSA-N 485.515 4.150 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCCOC 4152871 GDGURQVKZIBMFZ-TZIWHRDSSA-N 479.346 4.231 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4296814 WZHHLLUXRCBWQL-GEWUYGHSSA-N 490.556 4.044 0 1 JIAF O=C(CCc1ccccc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1 13529213 CRSRSQNHOYZNPH-SANMLTNESA-N 462.565 4.203 0 1 JIAF CSC[C@@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 15955588 QPOQJLOJERTXOQ-GOSISDBHSA-N 459.564 4.319 0 1 JIAF biogenic Cc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1C 25969185 HSMFYEJVQNFBSX-XNMGPUDCSA-N 455.602 4.070 0 1 JIAF CCO/C(O)=C1\C(COC[C@@H](C)O)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 26481086 CFYZFWNSEURLTF-ODANDYMASA-N 458.338 4.182 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@H](c2cc(Cl)cc(Cl)c2)O1 28974701 RDJHYOGQETXERU-IZPCHGGPSA-N 458.242 4.061 0 1 JIAF COC(=O)CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 34799956 OHXRQVMKFRLRKO-UHFFFAOYSA-N 454.328 4.222 0 1 JIAF O=c1cc(-c2ccccc2)c2ccc(OC[C@@H](O)CN3CCN(c4ccccc4)CC3)cc2o1 40918201 WMIUFZFZPDMQDX-QHCPKHFHSA-N 456.542 4.022 0 1 JIAF Cc1cc(-c2ccc(CNCc3ccsc3)cc2)ccc1S(=O)(=O)NCCN1CCCC1 45166950 UTYZHXJCQPFTNO-UHFFFAOYSA-N 469.676 4.387 0 1 JIAF C[C@@H]([C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)Nc1cccnc1)C(C)(C)C)N(O)C=O 45189027 LDYWQQHEAZXPBA-MTNREXPMSA-N 489.016 4.080 0 1 JIAF Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCCF)N3C/C=C/I)cc1 58598607 HOLJKTPTYVYXQS-CHVRVKPSSA-N 457.327 4.393 0 1 JIAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@H](C)[C@H](C)[C@H]2O 59264893 IVULARSTEOYXEB-HHPPLWDISA-N 476.522 4.026 0 1 JIAF biogenic O=C(O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1 64541005 CEPOTAVMJPGGCP-UHFFFAOYSA-N 454.392 4.078 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144304 CWODTQCQLHIKPY-HDICACEKSA-N 468.598 4.278 0 1 JIAF O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(N2CCOC2=O)CC1 95555189 VYNRISZSNBWYOA-UHFFFAOYSA-N 482.846 4.323 0 1 JIAF O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(F)cc2-c2cn[nH]c2)cc1F 95584133 AMCBMTBBRJVNSR-UHFFFAOYSA-N 469.882 4.453 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95589052 LMTDVTKJWAKCOK-WTJDDUERSA-N 453.623 4.024 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95686854 JUZVPPUEGZDEJT-LOYIFYEOSA-N 495.664 4.474 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95868170 IOFIBAZLXDARLU-WOVHNISZSA-N 481.637 4.084 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(CC5CCOCC5)CCCCN4[C@H]3CO)cc2)cc1 95875089 FGZZTGXCUNFRPX-PKTNWEFCSA-N 450.623 4.013 0 1 JIAF O=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 98084441 IVVFJQDRGOUCTF-UHFFFAOYSA-N 480.442 4.363 0 1 JIAF Nc1nc(N[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 100857077 UBXIONVVXZONJI-IZAXUBKRSA-N 461.591 4.314 0 1 JIAF CCN(CC)CC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 101011902 YDJACBDTHCTAMI-QZMQVMSPSA-N 496.098 4.154 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1 103276554 YYPRJGUBFYGINS-GOSISDBHSA-N 462.547 4.130 0 1 JIAF Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCc4ccc3cc4)ccc12 143523282 HMELGGLQSUDMLM-RUZDIDTESA-N 451.530 4.171 0 1 JIAF CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NS(C)(=O)=O)ccc4n3CCOC)ccc21 145857553 HRSMOUCMHORLOM-UHFFFAOYSA-N 490.585 4.167 0 1 JIAF Cc1[nH]c2c(c1-c1ccccc1)C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 169313933 AMYXFPWDUQANPV-KITINDFRSA-N 454.570 4.395 0 1 JIAF O[C@](CN1CCC(OCc2ccc(Cl)cc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F 169323121 LODASYCVHKQMCH-HSZRJFAPSA-N 497.373 4.432 0 1 JIAF COc1ccccc1N1CCN(CCCCCNC(=O)c2sc3nc(C)cc(C)c3c2N)CC1 169325643 KUBIIYUHICAQBT-UHFFFAOYSA-N 481.666 4.226 0 1 JIAF O=C(NCCN1CCC(O)(Cc2cccc(Br)c2)CC1)Nc1ccnc2ccsc12 220150631 GBPHEHMNTSKASN-UHFFFAOYSA-N 489.439 4.250 0 1 JIAF C[C@@]1(O)CCN(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1 224442060 AGHYQAWGSYEFCZ-JOCHJYFZSA-N 458.440 4.256 0 1 JIAF COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O)cc2)cc2c1O[C@H](c1ccc(O)cc1)[C@H]2CO 238761362 RTNCSBDPDVORAW-OUBOFRHOSA-N 476.525 4.391 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)Cn2nnc3ccccc32)[C@H]1c1ccccc1 253783278 XVTCFNDKCAVPMU-NIYJGHKDSA-N 484.556 4.313 0 1 JIAF CC[C@@H]1O[C@@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@](C)(CC)[C@@H](OC(C)=O)C3=C3OC(=O)C=C1[C@H]32 254194005 VYYRJRLCQZXBHV-UBTPKNAOSA-N 458.551 4.228 0 1 JIAF Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccnc3)[nH]c2cc1C 473153458 BNYOBGUOAGYRBI-FQEVSTJZSA-N 471.952 4.371 0 1 JIAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ncccn1 473179396 JRVPAHDDWKEEHL-SZMVWBNQSA-N 454.456 4.118 0 1 JIAF Cc1c(Br)ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c12 586942822 LQDFAVHKEYRSPN-UHFFFAOYSA-N 463.184 4.462 0 1 JIAF CC(=O)N[C@@H](Cc1nc2cccc(I)c2[nH]1)c1ccc(Br)cc1 586985818 SGOUTKLCHOOGFY-HNNXBMFYSA-N 484.135 4.350 0 1 JIAF COc1cc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2cc1OC 587091852 PZWRIWNDMQJPLU-UHFFFAOYSA-N 459.465 4.385 0 1 JIAF CC(C)Oc1cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2cc1Br 587134030 ILLJSCXGJSVVIA-UHFFFAOYSA-N 478.290 4.008 0 1 JIAF C[C@]1(c2cccc(N3C[C@@H](C(=O)O)CC3=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342391 DUSIOMWEXZXGFB-UYDUHGDPSA-N 475.472 4.243 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cc(OC)ccc4Oc4c(OC)c(OC)c(OC)c(O)c41)[C@@H](C2)C3=O 587454952 ZSQYNACQTXNTDH-RKOGDMNLSA-N 492.480 4.232 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1[nH]c(C)c(C(=O)OCC)c1C)CC2=O 587484359 NTBXRBUOYBBLQG-RUZDIDTESA-N 457.523 4.280 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccccc1I 587867492 FZZZKMURHMBMSB-UHFFFAOYSA-N 473.192 4.266 0 1 JIAF COc1ccc(Br)c([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1F 962982409 XNTMOIKOQHVOMP-MGPLVRAMSA-N 450.638 4.217 0 1 JIAF Cc1ccc([C@@]2(c3ccc(CN4CCSCC4)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963474541 WAWJQNTUQNNKNV-SVEHJYQDSA-N 488.653 4.449 0 1 JIAF Cc1cccc(C)c1[C@]1(c2ccccc2CN2CCC2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963547318 BDHMNDVUJWQDEN-OUTSHDOLSA-N 456.586 4.414 0 1 JIAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4ccc(OC(F)(F)F)cc4)nc3n2)C1)N1CCCC1 1772602862 MSLLTRZKRVTGDV-MRXNPFEDSA-N 459.472 4.362 0 1 JIAF CC(C)Oc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1 1772652932 HVOJLKOTYQGALX-UHFFFAOYSA-N 483.634 4.091 0 1 JIAF COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)nc(-c4ccccc4)c3c2N)cc1 1857547912 VXHKYKKMFQYFRO-UHFFFAOYSA-N 461.547 4.038 0 1 JIAF COc1ccc(NC(=O)Nc2nc3c(s2)C[C@H](NC(=O)Nc2ccc(OC)cc2)CC3)cc1 1857769849 BEZJCNWIHIYLNQ-MRXNPFEDSA-N 467.551 4.483 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@H]3C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O 2356696941 ZZRNFVYWABANJH-YQKUFWRQSA-N 470.562 4.012 0 1 JIAF COC(=O)[C@H]1C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)OC(C)(C)C 2356809034 AMVDDZNEHWMODH-UZUQRXQVSA-N 480.561 4.324 0 1 JIAF COc1cc(O)c([C@H](CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1 13661334 YMCKRQQOVMNUHN-RUZDIDTESA-N 489.616 4.346 0 3 JIAF Cc1ccc(CN2C(=O)[C@H](CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1 61959571 BZBJKXJQCVNXGB-DEOSSOPVSA-N 470.621 4.485 0 3 JIAF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12 1555090 BVKLJQKPEWBBEW-UHFFFAOYSA-N 451.621 4.238 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1 4296266 PEJGUFBFWLVNBY-VPUSJEBWSA-N 490.556 4.172 0 1 JIAF CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCOCC3)cnn2-c2ccccc2Cl)CC1 8596547 UEGHXPGKSGGIQP-UHFFFAOYSA-N 474.989 4.113 0 1 JIAF CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)c(C(C)C)cc2n1Cc1ccccc1 13446181 LBUQQWMQJWZCFC-UHFFFAOYSA-N 472.522 4.350 0 1 JIAF CCOC(=O)CC[C@H](C(=O)OCC)N1C(=O)CS[C@@H]1c1cccc(Oc2ccccc2)c1 26967097 AADAFUXSFAXHGZ-NFBKMPQASA-N 457.548 4.328 0 1 JIAF C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(O)cc1Cl 43013103 HCVJPQNTGDAVPA-LLVKDONJSA-N 452.857 4.103 0 1 JIAF COc1ccc(CNCCc2cccs2)cc1-c1cccc(S(=O)(=O)NCCN2CCCC2)c1 45334706 MEKHEVUNSGLBJC-UHFFFAOYSA-N 499.702 4.130 0 1 JIAF c1ccc(Cn2nnnc2[C@@H](c2ccc(-c3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1 58599783 AJZCGKROIWRVES-MUUNZHRXSA-N 479.632 4.433 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(C)=O)CC(C)(C)O2 82177743 TVFJCTUGBJYNSJ-NZQKXSOJSA-N 456.558 4.020 0 1 JIAF Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@H](O)C[C@@](O)(CC(=O)O)C(=O)O)cc1C 95552848 BQXXDSCELHRCEA-GBXCKJPGSA-N 465.974 4.282 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@H](OC)CN(C)C2=O 95681093 KSGMCQNGSPAWRQ-CUVVAGTFSA-N 497.636 4.050 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cncc5ccccc45)c4nccnc34)nc2)CC1 96173401 NPHRRMONXJTXOF-UHFFFAOYSA-N 489.583 4.240 0 1 JIAF COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H](C)c3ccccc3)C2=O)cc(OC)c1 96273442 UOOMYPHRFLZIRW-HMILPKGGSA-N 488.540 4.042 0 1 JIAF COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(N)c(I)c3)cc2)C[C@H]2CC[C@H]1N2C 101102078 MFUUWFHGRHGRRX-DGQTTZFYSA-N 476.358 4.280 0 1 JIAF Nc1n[nH]c2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5occc5c(F)cc43)c(F)cc12 103230395 MAYKQIVAZAWCKJ-UHFFFAOYSA-N 475.411 4.226 0 1 JIAF COc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(N4CCNCC4)c3)s2)c1 118725331 AQVCAXJMJNFRDX-UHFFFAOYSA-N 494.038 4.091 0 1 JIAF CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)C[C@@H](C2CCN(C(=O)OC(C)C)CC2)O3)CC1 143640537 IASOXBUPYJVERA-DEOSSOPVSA-N 476.639 4.076 0 1 JIAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4C[C@@H](C2)C(F)(F)[C@@H](C4)C3)cc1F 216200285 QZJPBYOXZWCBAN-ICBQKXGSSA-N 451.894 4.009 0 1 JIAF COc1cc(-c2nc(-c3cc(C)nc(CO)c3)c3n2C[C@@H](CF)OCC3)ccc1C(F)(F)F 221746487 PDUZXPXMVSKHBB-QGZVFWFLSA-N 465.447 4.351 0 1 JIAF CCc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1F 225767271 URUGINAHPHACQY-VWLOTQADSA-N 460.465 4.297 0 1 JIAF Oc1ccc([C@H](O)[C@@H](O)c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1 238762135 SQXOCQGZZNNSSQ-KZZMTEEBSA-N 488.492 4.247 0 1 JIAF CN1C(=O)C(F)=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ncccc6[nH]5)CC[C@@H]4[C@@H]3CC[C@@H]12 299853125 GBEUKTWTUSPHEE-ZLDRGIFBSA-N 479.600 4.127 0 1 JIAF in-man COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@@H]3C(=O)NC[C@@H](C)O)ccc2c1 299883532 RMCLIQZTVNUJTQ-VFJQGCCJSA-N 496.648 4.015 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299884013 SJILAFHJPABQNO-GJQIQAERSA-N 495.982 4.357 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 299886264 WWWIPNYZWVQNOC-WPFOTENUSA-N 461.949 4.370 0 1 JIAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299886323 WZUNBOVLIHFBJE-LIKDZFNVSA-N 464.606 4.031 0 1 JIAF O=S(=O)(/C=C/c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)c1ccccc1 586925400 YXDREBCJAHFBMS-OUKQBFOZSA-N 473.963 4.462 0 1 JIAF CN(C)CCOc1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587006119 HVPHQNOTRRLDDB-UHFFFAOYSA-N 467.367 4.143 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@]4(C)C=C(c5ccccc5F)NO4)[nH]c3c2)cc1 587156099 MAQITVICNZYXDA-DEOSSOPVSA-N 480.521 4.303 0 1 JIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1C 587166104 SREKTOACKXJQJP-UHFFFAOYSA-N 498.580 4.149 0 1 JIAF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C)OC 587351192 ZCMUPPULFPGSSD-WNCULLNHSA-N 496.535 4.099 0 1 JIAF CCOC(=O)[C@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361534 ZGVQSSASZXGNMN-JYFHCDHNSA-N 464.445 4.120 0 1 JIAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369393 GWHBNPVWOMUYJW-QRENOOHASA-N 460.523 4.343 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587370824 XZCDNARGLDVIME-FYYLOGMGSA-N 475.925 4.497 0 1 JIAF CC(C)(C)OC(=O)NC1(C(=O)O)CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587578084 MAPSRQIGEUUQAO-SGAUDOEVSA-N 469.490 4.015 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc4c(=O)[nH]ccc4c3)c(=O)c3ccccc23)c(O)c1 587665111 MDXOWZMVODSEGZ-UHFFFAOYSA-N 452.514 4.446 0 1 JIAF CCOc1ccc(-c2nn(C(=O)CCn3cc(Cl)cn3)c(=O)c3ccccc23)cc1OCC 587669557 UAKUHFUBVSAZLT-UHFFFAOYSA-N 466.925 4.441 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587760197 JNFMKVBELCEMTD-ZTYVGFEBSA-N 454.384 4.014 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587775137 QXTTXEVVGOMRHB-HGXRKEJRSA-N 497.405 4.279 0 1 JIAF COc1ccc([C@@](C)(O)C[C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 962621348 JGPKUMJZWHLMIY-OBTVHEKISA-N 483.561 4.483 0 1 JIAF CCC(=O)OC1=C(C)OC=C[C@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962642365 ZAMOQQNLHHRIKQ-DFBJGRDBSA-N 471.506 4.060 0 1 JIAF COc1ccc(F)c(C(=O)NC[C@H](c2cnc(C(F)(F)F)nc2)N2CCC(F)(F)CC2)c1Cl 1772583108 HYVZDKYFJYCWRO-CYBMUJFWSA-N 496.839 4.499 0 1 JIAF CN(C)C(=O)O[C@@H]1C(=O)N(C)c2ccc(Cl)cc2[C@@]2(c3ccccc3)[N@@]1C2(Cl)Cl 1857624233 KKJMOKLDOLBGQK-AZZGJVAJSA-N 454.741 4.031 0 1 JIAF COc1cc(Cc2cccc(O)c2)c2c(c1)[C@H](O)[C@H]([C@@H]1COc3ccc4c(c3[C@@H]1O)CCCO4)CO2 2356370380 PFTQIYYJGQWSMC-PTRUDAKASA-N 490.552 4.101 0 1 JIAF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)[C@H](OC(=O)c1ccccc1)C[C@@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1 2356566016 TVADLYMQFJGHHL-CFBLNHTMSA-N 452.547 4.034 0 1 JIAF COc1ccc([C@H]2[C@@H](C(=O)N3CCOCC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 4437537 VNGZMNIFKLYSKR-UIOOFZCWSA-N 472.541 4.048 0 3 JIAF Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2Cc2cccs2)CC1 6530382 CGXPUVMQEUGOFY-UHFFFAOYSA-N 461.517 4.297 0 3 JIAF COc1ccc(CNC(=O)C2(C[C@@H]3CC(c4ccccc4)=NO3)CCN(C(=O)C3(C)CC3)CC2)cc1 12726188 GBMUIIIOURIJDY-DEOSSOPVSA-N 489.616 4.304 0 3 JIAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2)c1 4054968 HBMYBJSAULJZLZ-ISKFKSNPSA-N 455.986 4.433 0 1 JIAF CCN(CC)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O 8597201 FZZFCTTYZHUWGH-UUWRZZSWSA-N 475.614 4.085 0 1 JIAF O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@H]1CCCN1C2=O 13471132 CGHADMRBCNGDHX-LAUBAEHRSA-N 476.968 4.255 0 1 JIAF O=C1C(=O)N(CC2CCCCC2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 13863064 SHYCPWWQCBOBBN-FQEVSTJZSA-N 482.602 4.028 0 1 JIAF Nc1cccc2c1nc(NC(=O)C(c1ccccc1)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12 34800800 CVTMECIYXVPNLC-UHFFFAOYSA-N 486.535 4.386 0 1 JIAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCN)cc3)nc21 38576766 BYRBUVTUGSOTSC-UHFFFAOYSA-N 483.359 4.333 0 1 JIAF Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(I)ccc21 40951099 ALGPQGCICJOOHQ-UHFFFAOYSA-N 486.240 4.235 0 1 JIAF N=C(Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO 45347480 QJUDXSNINJURLI-UHFFFAOYSA-N 487.391 4.475 0 1 JIAF CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1 64728763 RBCIDRCVZZEYPL-NYVOZVTQSA-N 460.578 4.175 0 1 JIAF CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21 82156178 JCOILWGRHHMFON-UHFFFAOYSA-N 465.916 4.238 0 1 JIAF in-vitro C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F 82197956 KNOOBSMSUKTLDR-PALZJQGLSA-N 452.570 4.070 0 1 JIAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H]1CCCC[C@H]1N2 82205660 GPWIZBAAQMBKLI-DNQXCXABSA-N 468.557 4.438 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@H]1C 95681166 JCMGSDSBFBTTBQ-KYTVRQNUSA-N 497.636 4.164 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95687131 WHHLNRNHMOTLCF-BUEREQSYSA-N 493.648 4.084 0 1 JIAF O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1ccc2c(c1)OCO2 101085953 ZIIYCNPQTIYWFF-OYRHEFFESA-N 498.645 4.426 0 1 JIAF O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1 101448338 FQXDXSUCYIDGPA-SAZUREKKSA-N 479.528 4.242 0 1 JIAF CCCCC/C=C/C=C/C(=O)O[C@@H]1C(CO)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 101654200 BMSQOSCSLGJQPZ-FUXMVPHISA-N 498.660 4.059 0 1 JIAF CCN(CC)c1ncnc2c1ncn2[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)O1 103261054 MHEVYIGAEJZOOP-FOXWKZRMSA-N 480.657 4.461 0 1 JIAF C[C@H](c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1 116734923 WFEKZUTYCXQXCD-QGZVFWFLSA-N 497.542 4.341 0 1 JIAF Cc1nn(C)c(C)c1[C@@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1 117513203 VZJOTTKLMKQRID-CYBMUJFWSA-N 486.498 4.261 0 1 JIAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNCc2cccc(Cl)c2F)c2ccccc21 148216098 LUXSAVUVMLGPLK-CABCVRRESA-N 461.900 4.095 0 1 JIAF COc1cccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccccc3)cs2)c1 169341989 GRSZZAIIIRYLMJ-UHFFFAOYSA-N 466.544 4.267 0 1 JIAF Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-c1cccc(OC(F)(F)F)c1 169707158 LKPJRYZGSHGFBG-PBHICJAKSA-N 458.440 4.067 0 1 JIAF C[C@H](NC(=O)C1CC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709502 YIQOQZFOLTZMCV-XWFZLUIHSA-N 457.521 4.361 0 1 JIAF COc1cc(Cl)ccc1Cn1c(Nc2ccc(OC(C)C)c(F)c2)nc(=O)n(C(C)C)c1=O 200523110 GTFVMMIIRJHQNA-UHFFFAOYSA-N 476.936 4.366 0 1 JIAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCC2)CC1 205107705 LCIHBUMCEDLKTG-UHFFFAOYSA-N 459.818 4.298 0 1 JIAF O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1F 220310780 LBDYRSJNQWNKJG-UHFFFAOYSA-N 473.429 4.159 0 1 JIAF O=C1CCCN1CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2 254134036 HWPAUBMGDYJWHS-UHFFFAOYSA-N 486.572 4.491 0 1 JIAF C[C@@]12CC[C@]3(CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@H]3O[C@@H]1O)C2 255280673 XLAUZSZKRPMISA-IJXRQHTHSA-N 474.682 4.173 0 1 JIAF CC(=O)N1CCN([C@H]2CC[C@H](NC(=O)c3cc4c(C)nn(C5CCCCC5)c4s3)CC2)CC1 257828503 IIQKIOJMNWFFBL-MXVIHJGJSA-N 471.671 4.117 0 1 JIAF CCN1CCN(CCN2CC[C@]3(N(C)C)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 299812156 QAUIZIAWRXRZHE-LPOKLPNDSA-N 460.710 4.360 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)cc2)cc1 586944889 PRAMCUUZVWKXCA-UHFFFAOYSA-N 477.542 4.072 0 1 JIAF CC(=O)n1nc(N2C(=O)C=C(c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)C2=O)c2ccccc21 587104829 KHUILEHIVGXDQL-UHFFFAOYSA-N 484.471 4.413 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc2cc1OC 587141366 QLNJYSGPJMHPDY-GOSISDBHSA-N 483.949 4.216 0 1 JIAF C[C@H](NC(=O)CCC(=O)O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333062 FKCIJWVUGFHQOM-OWMKWSJFSA-N 477.488 4.155 0 1 JIAF COC(=O)c1ccccc1Sc1c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)nn1C 587450465 GVSTYOHOAHNQQF-ZHRRBRCNSA-N 450.516 4.164 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587570794 YQYQINGEKGRTGG-UHFFFAOYSA-N 470.522 4.061 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587736155 ZAXSKYUHWLKUCB-PSLXWICFSA-N 478.381 4.194 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CO[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)N1 587773760 KVEBJNVMQJHEJK-OBVPDXSSSA-N 455.368 4.118 0 1 JIAF COc1cc(C[C@](C)(C(=O)O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)ccc1O 587863201 UIXRGEQYKPROIN-OAQYLSRUSA-N 450.413 4.334 0 1 JIAF COc1cc2c(cc1OC)[C@](C)(CC(=O)N(C(=O)CC(C)=O)c1ccccc1C)N(C)[C@H](C)C2 962622190 JOFXUOFHQJJKJM-CLYVBNDRSA-N 466.578 4.033 0 1 JIAF COc1ccc2c(c1OC)[C@@](CCC(=O)O)(c1cccc(I)c1)N(C)[C@@H](C)C2 962640266 ZHJHBIJBDQTMOD-RCDICMHDSA-N 495.357 4.293 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](Cc2ccccc2C(F)(F)F)(C(=O)O)N1 963191103 XPBUVFIXYRTPJZ-SCLBCKFNSA-N 481.776 4.499 0 1 JIAF CCCc1n[nH]c2c(Br)c(O)c(C(=O)N(C)c3ccc(N4CCOCC4)cc3)cc12 1772600785 CZDJVGXAWZLYBR-UHFFFAOYSA-N 473.371 4.097 0 1 JIAF COc1cc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)ccc1C(N)=O 1772617236 BEKWIZHAANOJFL-UHFFFAOYSA-N 450.502 4.178 0 1 JIAF CNC[C@@H](NC(=O)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1)c1ccc(F)c(Cl)c1 1772620000 VRLFIFAPMUDVSZ-HXUWFJFHSA-N 472.927 4.180 0 1 JIAF CC(C)(O)[C@H]1CC[C@@]2(CO)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3[C@]4(C)CC[C@@H](O)[C@@]3(C)CO)[C@H]12 2356395222 NLPJYKHHHISYNB-BTTWLCPDSA-N 492.741 4.135 0 1 JIAF COc1c(Br)cc(Br)c(C=CNC(=O)[C@@H]2CCCN2C)c1Br 2356803206 WVDOSOLQKHIVKJ-LBPRGKRZSA-N 497.025 4.164 0 1 JIAF O=S(=O)(c1ccccc1Br)N(Cc1ccccc1)C[C@H](O)COCc1ccccc1 61944825 NHINESNSAVEKSX-NRFANRHFSA-N 490.419 4.218 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)cc1OC 772754 LDNBYZLHHFYRBS-GGAORHGYSA-N 454.910 4.401 0 1 JIAF CCCC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 1638772 NXMUVIPICRBKOW-SFHVURJKSA-N 471.575 4.282 0 1 JIAF CC(C)(C)c1noc(-c2cc(Br)ccc2F)c1C(=O)NCCCN1CCCC1=O 2483452 MAAXBBRUGPJEFI-UHFFFAOYSA-N 466.351 4.283 0 1 JIAF O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(Cc2ccc(F)c(F)c2)C1=O 12358459 IPGPSERLZKHKNR-QHCPKHFHSA-N 453.441 4.355 0 1 JIAF CC(C)(CCCCOCCc1cccc(N)c1)CNCCc1ccc(O)c2[nH]c(=O)sc12 13524250 PPCBQAVYWMHFNT-UHFFFAOYSA-N 457.640 4.465 0 1 JIAF CC(C)(C)NC(=O)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12 13672062 IHTAVPQQKQQXIR-UHFFFAOYSA-N 458.526 4.287 0 1 JIAF N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/[C@@H]2CCCN2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 14962470 GYPFQZVHONCAQV-YEIZPDEDSA-N 479.584 4.266 0 1 JIAF CC(C)CNC(=O)[C@@H]1S[C@@H](c2cccc(C(F)(F)F)c2)N(CCc2ccccn2)C1=O 28819487 DDDWAAYRNIUNPE-RXVVDRJESA-N 451.514 4.058 0 1 JIAF COc1ccc(CCCCCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC 29318086 FSEZPRHEBRVFFV-UHFFFAOYSA-N 498.664 4.383 0 1 JIAF CCOC(=O)c1c(NCCN(CC)CC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 40394878 ZZOJPMIFUQERIH-UHFFFAOYSA-N 466.607 4.288 0 1 JIAF CO[C@H]1O[C@H](COc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(C(C)C)cc1 49050553 SLCTYWDKMLVMHX-DFLSAPQXSA-N 464.558 4.397 0 1 JIAF CCCCc1cc(OC2CCN(CCCCN(C)S(=O)(=O)CC)CC2)c2ncccc2c1 59029366 YFGUGMIFVSSOJY-UHFFFAOYSA-N 461.672 4.482 0 1 JIAF C[C@H](Cc1ccccn1)N1C(=O)c2ccccc2[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 68196725 UUCPNZGXIVELPR-ZHRRBRCNSA-N 469.463 4.425 0 1 JIAF COc1ccc([C@]2(c3ccc(F)c(-c4cccnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1C 73313174 YGQLOGGNUHAJMB-RUZDIDTESA-N 465.479 4.126 0 1 JIAF in-vitro COc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOCCO)cc1OCc1ccccc1 82235133 VWXWAYBHYIQIKM-UHFFFAOYSA-N 488.540 4.335 0 1 JIAF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(CO)cc3)cc2)[nH]1)C(C)C 95601180 AUTURIRJHQDRSI-ZEQRLZLVSA-N 476.577 4.280 0 1 JIAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1 95604350 VJIXGHFEJSVHCN-XXAUWVGASA-N 494.657 4.254 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 95679464 SHLMCYSCOREIGE-ANSQWYIGSA-N 497.611 4.180 0 1 JIAF COc1ccc2nc(N3C(=O)c4[nH]nc(C(C)(C)CO)c4[C@@H]3c3ccccc3OC)sc2c1 96177150 WTIVHFPUPJVWIN-FQEVSTJZSA-N 464.547 4.056 0 1 JIAF COCCOc1ncccc1[C@H]1c2c(C(C)C)n[nH]c2C(=O)N1c1ccc(-c2noc(C)n2)cc1 96177287 SKUWSQVEBFRIHW-QFIPXVFZSA-N 474.521 4.062 0 1 JIAF O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccn1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 101975898 QNSSLCCAWQLCRK-NVIQENEESA-N 460.959 4.028 0 1 JIAF CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)c(C(C)(C)C)nn2C)c(C)c1 103288630 OYGXYSMRUFLLDM-UHFFFAOYSA-N 464.006 4.326 0 1 JIAF C[C@H](Nc1cc(C(=O)OC(C)(C)C)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O 142379754 DDPXVSBGIRRKPI-AWEZNQCLSA-N 452.486 4.316 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(C(=O)c5ccccc5)C4)cc23)ccn1 200810176 WCNBWIPRXSQEHM-JIPXPUAJSA-N 454.530 4.220 0 1 JIAF O=C(NC1=N[C@](CF)(c2nc(Br)ccc2F)C[C@@H](C(F)(F)F)O1)c1ccccc1 218665208 IVSZSGKQXOHUDC-YVEFUNNKSA-N 478.215 4.285 0 1 JIAF CC(=O)O[C@H]1/C=C/C(=O)O[C@H](C)CCCCCCCCCC[C@H](OC(C)=O)[C@H]1OC(C)=O 238781102 UERYSGLWCGRHSZ-GRUBCHSNSA-N 454.560 4.184 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 253633436 MQZAVTQSNLATIC-OZEBCHMDSA-N 477.645 4.117 0 1 JIAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3cccs3)nc(Br)c3cccnc23)CC1 254134698 NBKCZNFIBFDFBC-JOCQHMNTSA-N 460.401 4.066 0 1 JIAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 299882506 PWGWENSINLYWEH-BAURHKQJSA-N 494.632 4.040 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 299887300 YPNKGQLCFGFSAZ-AJWKVVKQSA-N 457.523 4.196 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587108360 JSEAGCGXQUXGEG-SFHVURJKSA-N 481.496 4.213 0 1 JIAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1OCC(=O)O 587346186 HMTRFWTZCOXVJB-NOZRDPDXSA-N 452.434 4.278 0 1 JIAF Cc1cccc(C(=O)[C@]2(c3ccc4ncnn4c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587346750 NBDHZINZXKFZIL-LEAFIULHSA-N 494.482 4.415 0 1 JIAF CS(=O)(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360808 PYTKZFPIGNDNGP-GMAHTHKFSA-N 460.910 4.484 0 1 JIAF CCn1ccnc1[C@@]1(c2ccc(I)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428957 RKOUMIXWFPVSLR-VGSWGCGISA-N 486.309 4.207 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1ccc3c(c1)OCO3)([C@H](O)c1ccc3c(c1)OCO3)CC2=O 587491130 NFUXONBNBXJANC-KAYWLYCHSA-N 476.481 4.396 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594087 KXHHSNHTSHGCAR-FYTOPBMZSA-N 495.528 4.054 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]2OC2CN(C(=O)OC(C)(C)C)C2)N1 587758679 CYXLLTOQXOJUII-YDZGXFTCSA-N 455.368 4.116 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587760206 JOIZAFWEVJGOEK-BGUDKVOASA-N 485.394 4.138 0 1 JIAF CCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)ncnc3c2)CC1 653843529 VCCWVZJQHDKWMF-UHFFFAOYSA-N 487.608 4.041 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(CCN(c3cccc(Br)c3)C2)N1 962700285 QLTXDEGCNGUKNG-HKUYNNGSSA-N 473.264 4.312 0 1 JIAF COc1ccc([C@]2(CSc3nnc(-c4ccco4)o3)NCCc3c(C(=O)O)cccc32)cc1 963124360 POOPLLPXBDLVLQ-DEOSSOPVSA-N 463.515 4.218 0 1 JIAF COc1cc2c(cc1OC)[C@@](c1ccc(C)cc1)(c1nccn1C)N(C(=O)c1ccccc1N)CC2 963139492 LKPVKTYBNJKUCI-LJAQVGFWSA-N 482.584 4.318 0 1 JIAF COc1cc(Nc2ncnc3c(NC(=O)c4cccc(N5CCN(C)CC5)c4)cccc23)cc(OC)c1 1772576116 LPQLQLXXHCATCY-UHFFFAOYSA-N 498.587 4.395 0 1 JIAF CC1(C)C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[S@]1(O)NCCF 1772583103 HCHJSRXDRLUPOD-NRFANRHFSA-N 485.988 4.452 0 1 JIAF N=C(N)c1ccc(-c2cc(CC(=O)NCCCc3ccccc3)c(-c3ccc(C(=N)N)cc3)o2)cc1 1772601815 ZZKYMXSHZKBHMN-UHFFFAOYSA-N 479.584 4.473 0 1 JIAF CC(C)C[C@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1)C(=O)O 1772619960 RTPJJADTUHPMFC-VGBYGFDOSA-N 470.013 4.161 0 1 JIAF CCOc1cc(CC(=O)N[C@@H](CC(C)(C)O)c2ccccc2N2CCCCC2)ccc1C(=O)O 1857582936 UEOAQSOFPSCIAE-QFIPXVFZSA-N 468.594 4.335 0 1 JIAF Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3cc[n+]([O-])c(C)c3)c2)ccc1F 1857643408 RNPHICWBCUQEML-UHFFFAOYSA-N 454.465 4.100 0 1 JIAF C[C@@H]1CC[C@@H]2[C@@H]1[C@H](OC(=O)/C=C/c1ccccc1)[C@]1(C3CCCCC3)C[C@@H](NC(=O)CO)[C@@]2(C)O1 1911570460 JATHZHDQYHORSZ-OXBSAGKHSA-N 481.633 4.263 0 1 JIAF CC[C@@H]1C[C@H](CO)[C@H](c2cc[nH]c2)[C@H]([C@@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356351497 YRLAKJSNEQYUGR-UPMJOKTLSA-N 471.594 4.381 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@]2(C)O[C@]34CC[C@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 2356378141 XLKFUJPNXPVFRF-XXMWMNJKSA-N 452.591 4.446 0 1 JIAF CC1=C[C@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 2356435574 HGTDLLIVIZPEJA-BDTNDASRSA-N 452.647 4.376 0 1 JIAF CCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H]3CC[C@@H]4C(=CC[C@@H]4c4ccoc4)[C@@H]3[C@H](O)[C@@H]3OC[C@@]1(C)[C@H]32 2356737251 GQMNNLWLLADUIS-BGQBBCKCSA-N 484.589 4.005 0 1 JIAF C=CC(C)=CC[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@H](OC(=O)CCC)C[C@H]12)[C@H](OC)O[C@@H]3OC(C)=O 2356756460 HYYVVSPRNZXNBO-DJLYWSGHSA-N 476.610 4.452 0 1 JIAF CC1(C)CC(=O)[C@]2(C)C[C@H](O)[C@]3(C)C(=C2C1)C=C[C@@H]1[C@]2(C)CC[C@H](O)[C@](C)(CO)[C@@H]2C[C@H](O)[C@]13C 2356792157 JKCYUXGTNPNNTD-RHGRPEIHSA-N 486.693 4.182 0 1 JIAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(C=Cc3ccc(Cl)cc3)c2=O)CC1 2356818231 DRTCYVJHPHXCBK-IRLDBZIGSA-N 451.998 4.102 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)c1 768986 AOESRFDHRSLSDJ-FYYLOGMGSA-N 454.910 4.401 0 1 JIAF COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 2487257 QQKVBGGFWSKSAV-RUZDIDTESA-N 494.632 4.373 0 1 JIAF Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)N1CCC(C(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1 8933632 GXWXTKPDXGBITK-OYRHEFFESA-N 473.621 4.328 0 1 JIAF Cc1c(C(=O)NCCCN2CCOCC2)oc2ccc3c(c12)[C@H](O)CC1(CCCCCC1)O3 20413278 NPNYENISRPHSPZ-LJQANCHMSA-N 456.583 4.102 0 1 JIAF C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12)C(=O)N(C)C 29041326 SPQOUTREGZQUFW-OAHLLOKOSA-N 473.562 4.083 0 1 JIAF COc1ccc([C@H](NCCN(C)C)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 40566755 RIUAGIMADRTBPM-IBGZPJMESA-N 477.449 4.242 0 1 JIAF O=C1COC2(CN1[C@@H]1CCN(Cc3ccc(O)c(Cl)c3)C1)c1ccccc1-c1ccccc12 45323812 ZPUGIYRWELBSBR-LJQANCHMSA-N 460.961 4.403 0 1 JIAF Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CCN(Cc3cc(F)cc(F)c3F)C2)no1 45334728 QCAHBDSGJLPUBO-IBGZPJMESA-N 456.468 4.290 0 1 JIAF CC1(C)CCC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)O1 49784444 PWKMEFRXFRTSMH-JZLODSPYSA-N 462.671 4.412 0 1 JIAF CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2Br)C1=O 49785006 CVBFMUUIINJHRK-REWPJTCUSA-N 466.379 4.415 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(Br)cc3)C2)n1C 58538237 TXPWWEBUZHUGQI-IERDGZPVSA-N 474.428 4.297 0 1 JIAF COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)cc1 72124477 KCWJOHLSZXULFS-UHFFFAOYSA-N 451.504 4.232 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2C2CCCCC2)N(C(=O)c2cnccn2)C1 82198906 PFFKWIWNOVZKHU-AZKZNFPZSA-N 456.631 4.132 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(-c3ccccc3)cc2C1=O 95714872 DASFEMRUKZAWRC-OHUGHZGNSA-N 479.621 4.007 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95797136 URSPAAAIEYOBBQ-AYPQDDSASA-N 489.522 4.338 0 1 JIAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccc(Br)cc21 101035646 AWLUGEGRGJNWBL-UHFFFAOYSA-N 490.379 4.077 0 1 JIAF CC(C)=CCOC(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C 103298542 HATUUHPVFTUAED-LBPRGKRZSA-N 454.957 4.060 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)[C@H]1CC[C@@H](C2)N1 113221147 AQXAZJWIECLKLQ-OXJNMPFZSA-N 464.928 4.445 0 1 JIAF Cc1ccccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2 149477080 PAAQHBYMYCCOMS-UHFFFAOYSA-N 466.497 4.026 0 1 JIAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@H](C2)[C@]12C=C[C@@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2 169364231 ZRGVFUGLXNQEIK-PNZVDIHASA-N 456.586 4.122 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)CN2CCCCC2)[C@H]1c1ccccc1 299811479 ZBYTYVMPWJPWOU-CWDLOFLHSA-N 450.579 4.354 0 1 JIAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(Br)c(Br)cc3[nH]2)cc1 586940588 AQFLGLZWUNRUPY-SREVYHEPSA-N 485.201 4.487 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(N4CCN(C)CC4)cc3[nH]1)N2 587032929 WCYXDFKYGDKNRP-UZUMKDMXSA-N 468.652 4.442 0 1 JIAF COC(=O)c1ccnc2[nH]c(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)nc12 587129883 NDYOKKFSQXPODY-UHFFFAOYSA-N 492.490 4.061 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)cc(OC)c1OCC(=O)O)CC2=O 587458896 UXKVUSHGWNYMSZ-QGZVFWFLSA-N 465.296 4.286 0 1 JIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCCC1 587597665 VXQBBALDYVSANZ-SQHAQQRYSA-N 475.497 4.105 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cc(C)ccc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597797 RWKVASWZZSVMJV-KCWPFWIISA-N 460.482 4.388 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCNCC2)(c2ccc(Br)cc2)N1 587675680 ANVKTNNEMNJDRO-SZNDQCEHSA-N 497.250 4.034 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587728472 SKAHNBLGJYUOJI-GTJPDFRWSA-N 452.295 4.027 0 1 JIAF CCOC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587758797 YRYUWBNWQDIYOP-WNSKOXEYSA-N 493.373 4.197 0 1 JIAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCCC1 587766499 NPJVFIHNYRGTBP-FATZIPQQSA-N 477.374 4.222 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2=C(c3ccccc3)N(C)c3ncnn3C2)N1 587789973 BBPKJAXHDXTLKM-ZUOKHONESA-N 454.347 4.316 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(Br)cc2)N1 587846330 CVSCCTBEXLZOQJ-VOJFVSQTSA-N 491.220 4.173 0 1 JIAF COc1ccccc1Oc1c(Cl)cccc1-n1c(OC)c(CC(=O)O)c(CC(=O)O)c1OC 587939485 AQLIIFSIRRTFLD-UHFFFAOYSA-N 475.881 4.203 0 1 JIAF Cc1cccc(C(=O)Nc2cc(-c3cccc(CN4CCOCC4)c3)ccc2N2CCN(C)CC2)c1 653850704 ULTWOHIWWIORHP-UHFFFAOYSA-N 484.644 4.498 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1c(Cl)cnn1CCF)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637708 XYALZKYNJVXLBE-ZWKOTPCHSA-N 465.909 4.044 0 1 JIAF CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962698879 DAIKULHQQCPEOI-LQWHRVPQSA-N 489.849 4.323 0 1 JIAF COc1ccc([C@@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c(N)c1Cl 963138572 GZWZWJBLQRMIAF-SANMLTNESA-N 481.980 4.492 0 1 JIAF O=C(NC1COC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772602319 XJXGOFQWHSDSBC-UHFFFAOYSA-N 491.910 4.108 0 1 JIAF O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1 1772653856 DMNINFHJFPFPIZ-UHFFFAOYSA-N 494.477 4.293 0 1 JIAF COc1cc(N[C@@H](C)CCCNC(=O)/C=C/C(=O)Nc2ccc(F)cc2)c2ncccc2c1 1857560714 PMBYASBBBYKKDE-FLVLSHQESA-N 450.514 4.274 0 1 JIAF CCn1c(=O)cc(N2CCOCC2)c2cc(-n3c(-c4ccc(Cl)cc4)cnc3O)ccc21 1857599956 KPQDCTZDJXORIT-UHFFFAOYSA-N 450.926 4.070 0 1 JIAF Cc1cn(-c2ccc3sc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5)nc3c2)cn1 1857601137 UFGITJJRHNTMIK-UHFFFAOYSA-N 480.663 4.491 0 1 JIAF Cc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1 1857656474 PGZNDIKTPJGCKM-WOJBJXKFSA-N 460.964 4.314 0 1 JIAF COc1ccc2nc(-c3c[nH]c4ccc(C(=O)c5cc(OC)c(OC)c(OC)c5)cc34)[nH]c2n1 1857766320 WSJCUSYIHNRIOF-UHFFFAOYSA-N 458.474 4.372 0 1 JIAF O=S(=O)(C1CC1)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1 1857770967 JNLMWEOVXDVDJI-UHFFFAOYSA-N 465.594 4.287 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@H](C)[C@]1(C)O)OCO3 2356526755 KIOQRWNZGHZFHB-YIHVTYEHSA-N 498.528 4.322 0 1 JIAF CO[C@@H]1C=C(C)[C@H]2O[C@@H](c3cc(O)cc(c3)NC(=O)C(C)=CCC1)[C@H](C)CC(=O)[C@@H](O)[C@H]2C 2356829358 IXRPGQHNYQUNSU-FVXUMWTNSA-N 457.567 4.064 0 1 JIAF O=C(OCc1cn([C@@H]2CN(Cc3cccs3)[C@@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1 61923818 FODULHCCNKTINU-UBFVSLLYSA-N 474.586 4.246 0 3 JIAF O=C(Nc1ccc(-n2cccc2)cc1)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12 205227048 RUVINKBRAWSNGV-UHFFFAOYSA-N 461.909 4.235 0 3 JIAF O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(F)cc2)c1 27749868 POPJWIHAKVJLHO-KTZMUZOWSA-N 468.550 4.428 0 1 JIAF C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)[C@H](C)CN1C(=O)OCc1ccccc1 28824489 VQMYVDSNYDTMBL-MOPGFXCFSA-N 459.550 4.152 0 1 JIAF O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 34049037 SSOFCYLECSWMLW-UHFFFAOYSA-N 467.844 4.408 0 1 JIAF Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@H](O)CNCCO 36479212 BSIGNJSWOZGTNT-ZILOHOTNSA-N 471.663 4.106 0 1 JIAF Cc1cccc(N(C)c2cc(N3CCN(CC(=O)Nc4nc(-c5ccccc5)cs4)CC3)ncn2)c1 39301692 DRPIGQKEHDFTHH-UHFFFAOYSA-N 499.644 4.437 0 1 JIAF O=C(O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 45318239 GXYXASQXUQIUBR-UHFFFAOYSA-N 451.479 4.237 0 1 JIAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 49567231 KOXWKZKLXNZQAO-DAUHHZGYSA-N 459.586 4.183 0 1 JIAF in-vitro C[C@H](Cc1ccccn1)N1C(=O)c2ccccc2[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 68196728 UUCPNZGXIVELPR-OPAMFIHVSA-N 469.463 4.425 0 1 JIAF CCCC[C@@H](OC(C)=O)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)NCCO[N+](=O)[O-])cc1 72107170 SMVZYESDHZBSSY-MEWQITQSSA-N 484.505 4.038 0 1 JIAF O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(Cl)c12)C1CC1 73138640 DSGWDXYVJJIYQG-OSPHWJPCSA-N 459.924 4.088 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084691 POXXCRYYYKFZBZ-IBGZPJMESA-N 487.647 4.318 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1F 95735653 UPQGSBDKNNCSHF-MHPIHPPYSA-N 467.585 4.140 0 1 JIAF CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95872860 RFSXMDVZFWHRJB-FEEANGJJSA-N 495.664 4.397 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@H](CO)N3C)cc1 95877617 LDBJMIMXUXPDIQ-RJWMVNQGSA-N 482.577 4.064 0 1 JIAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO 95878279 HOUQLVIJHAVUFG-GPUOULLFSA-N 470.541 4.194 0 1 JIAF COc1ccc(-c2csc(C(=O)N3CCC[C@H](C(=O)P(=O)(OC)OC)C3)c2)cc1OC 96282718 BDVMNXIMYHNTEE-HNNXBMFYSA-N 467.480 4.297 0 1 JIAF CCCCC(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC 96922534 MUVAWOZHZVZXCA-VQTJNVASSA-N 456.535 4.382 0 1 JIAF CCCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1 96927476 ZTZYWJBULLPCBI-UHFFFAOYSA-N 464.591 4.066 0 1 JIAF Cn1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)c(N)nc1=N 101113864 QXGWNYFVBWXNPJ-UHFFFAOYSA-O 476.564 4.122 0 1 JIAF CC1(C)Cc2c(oc3ncn(CCn4cnc5oc6c(c5c4=N)CC(C)(C)SC6)c(=N)c23)CS1 102083561 DEHMDMXXSVGWEM-UHFFFAOYSA-N 496.662 4.367 0 1 JIAF Cc1onc(-c2ccccc2)c1C(=O)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1 116826068 GMXZJPCLCBRYSS-VXKWHMMOSA-N 451.530 4.458 0 1 JIAF CNC(=O)c1cccc(Nc2ccnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1 118584518 LEXJTARQQFREOK-UHFFFAOYSA-N 461.444 4.359 0 1 JIAF CNC(=O)[C@@H](CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)on1)N=O 169724749 ZHSZISXSXFCTGV-GOSISDBHSA-N 487.557 4.250 0 1 JIAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)[C@H]1C=C[C@H]2[C@H]2CC[C@H]21 195265182 JFNSTQOJRFLZLL-ZYODCECPSA-N 487.566 4.051 0 1 JIAF Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(c3ccnc(Cl)c3)CC2)C[C@H]1C 299807688 OXQMPLZLCYQPAL-OXTYCOSGSA-N 455.046 4.326 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C56CCC(CO)(CC5)CC6)[nH]c4c3)cc2)CC1 586897922 FOUVKPJUTUCADG-UHFFFAOYSA-N 487.648 4.147 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc([C@@H](N)N=O)ccc5[nH]4)[nH]c23)cc1 586952848 IPQFEQYXQLAOSQ-QFIPXVFZSA-N 476.518 4.244 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c([C@H](CSCc3ccccc3)NC(C)=O)nc2c1 586972647 JTYDWPCOADJFEE-KRWDZBQOSA-N 462.369 4.223 0 1 JIAF Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc4)nc13)-c1ccccc1C2=O 587102340 OBAZXUSDULSDPX-HNNXBMFYSA-N 472.522 4.173 0 1 JIAF COC(=O)c1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c(F)c1Nc1ccccc1 587127882 CLHIUDFSYHJDLK-UHFFFAOYSA-N 453.384 4.275 0 1 JIAF COC(=O)c1cc2[nH]c(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)nc2cc1OC 587169814 AWCKVWXOEUZTLX-UHFFFAOYSA-N 461.496 4.027 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587229389 AOMYAOQKMWZJGN-VXGBXAGGSA-N 464.282 4.260 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](CO)(c2ccc(I)cc2)[C@H]1c1ccc(F)cc1 587334915 IOYOLNKASZUHKL-UNMCSNQZSA-N 490.268 4.383 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342146 ZIFOGMZDAZDEGW-BSWQBHCVSA-N 471.481 4.113 0 1 JIAF COc1cc2c3c(c1)O[C@@](CSc1n[nH]c(C)n1)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587448003 GYPRZCCOTAEQDL-KKSFZXQISA-N 472.364 4.319 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CN1C(=O)CCC1=O)c1ccccc1Cl 587542338 IQTZVRUVMPVUIY-DHLKQENFSA-N 463.873 4.052 0 1 JIAF C[C@@]1(c2ccc(S(=O)(=O)NCc3ccco3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606973 KLQXHNQYIIJDLY-BVAGGSTKSA-N 491.521 4.341 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)cc1 587623524 UYXMYSOERVPPMU-UHFFFAOYSA-N 468.311 4.285 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cccc(OC(F)F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587715584 HYPJBVYZUGJJEP-WSVYEEACSA-N 486.284 4.365 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763437 ZAXAGRINFVIVMN-VVWXKSFDSA-N 461.375 4.407 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCC(=O)c2ccc(S(C)(=O)=O)cc2)N1 587851297 VMDMDINVYZYTSO-LRTDBIEQSA-N 468.388 4.404 0 1 JIAF CCOC(=O)[C@]1(c2ccc(Br)c(F)c2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962626959 KEXDLRYFQCDAOU-DMZKTXOQSA-N 466.347 4.289 0 1 JIAF CC(C)[C@H]1CNC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(C(F)(F)F)cc3)cn2)n1 1857621523 LVRDYDOHWFEBQG-KBXCAEBGSA-N 459.476 4.408 0 1 JIAF Cc1c(NC(=O)/C=C/CN(C)C)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CC[C@@H](C(C)(C)O)C3 1857650331 VPPMCSWUCNZRFS-RUJXFNLJSA-N 488.632 4.174 0 1 JIAF COc1ccccc1S(=O)(=O)N1CCN(c2nccc(Oc3cc(Cl)cc(Cl)c3)n2)CC1 1857745263 PFXOAUYARWVEQP-UHFFFAOYSA-N 495.388 4.095 0 1 JIAF CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OCC=Cc4ccccc4)[C@]2(C)[C@H]1OC(C)=O)C(C)(C)O3 2356336022 GSNXGUOJUUWZMV-PEVXNLGPSA-N 486.605 4.067 0 1 JIAF C=CC=CCNC(=O)c1nc(CC(=O)c2nc(C=Cc3ccc(OC)c(OC)c3)oc2C)oc1C 2356535313 UITIGNAMFIILBO-UHFFFAOYSA-N 477.517 4.364 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C[C@@H]2C(=O)OC[C@H]21)OCO3 2356550626 IIEOCQLKEFBZIS-YZZKKUAISA-N 496.512 4.004 0 1 JIAF O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12 95570717 YOXQVYMWMDSQES-DQEYMECFSA-N 491.538 4.030 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043555 ZGPNNXYVEDKLAL-SPGPFUFCSA-N 457.574 4.417 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4207782 UPDYNERFNRLLIQ-IRLDBZIGSA-N 478.351 4.353 0 1 JIAF COc1ccc(CCN(C)CCn2c(-c3ccc(N(C)C)cc3)nc3ccccc3c2=O)cc1OC 13438263 IERNEONMXXBPJS-UHFFFAOYSA-N 486.616 4.321 0 1 JIAF O=C(Nc1ccc(C[C@H](Nc2cc(Cl)ncn2)C(=O)O)cc1)c1c(Cl)cncc1Cl 13442581 PEUYXPQMQXMEHJ-AWEZNQCLSA-N 466.712 4.192 0 1 JIAF COc1c(-c2ccccc2)oc2c3c(ccc2c1=O)OC(C)(C)[C@@H](OC(C)=O)[C@H]3OC(C)=O 13480490 DAEKLSRTBVWKGC-UPVQGACJSA-N 452.459 4.176 0 1 JIAF biogenic O[C@@H](CNc1ccccc1)CN1CCN(CC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22926426 WRCWEDYPROLWQX-SANMLTNESA-N 451.561 4.187 0 1 JIAF O[C@@H](COc1ccc2ncccc2c1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22934063 QNPZGLZBGURXDW-AREMUKBSSA-N 453.586 4.382 0 1 JIAF O=C(OC[C@@H]1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1 28816462 SEAJQOVPCNEQHJ-SFHVURJKSA-N 452.935 4.222 0 1 JIAF CCCC[C@H](Sc1nc2ccccc2c(=O)n1C1CCCCC1)C(=O)N1CCC(C(N)=O)CC1 40391875 RMFPKZDOMDWHBT-QFIPXVFZSA-N 484.666 4.277 0 1 JIAF CC(C)N1CCC(NC(=O)N2CCCN(c3ncnc4cc(-c5ccccc5)sc34)CC2)CC1 45168507 WFXMSCFVPMWCLS-UHFFFAOYSA-N 478.666 4.453 0 1 JIAF Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C(C)C)c(Cl)c2=O)nc1 71295419 MCKJIGKTGMEANK-KRWDZBQOSA-N 466.003 4.147 0 1 JIAF O=S(=O)(c1ccccc1-c1ccc(CN[C@H]2c3ccccc3C[C@H]2O)cc1)N1CCCCC1 72114924 ZKSSGWGKKBOTIZ-VPUSJEBWSA-N 462.615 4.276 0 1 JIAF COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72176718 DVNORHCAMSIRBE-UHFFFAOYSA-N 450.930 4.328 0 1 JIAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82209093 QUNASVTWYXEQFK-XZZVZQAVSA-N 470.654 4.411 0 1 JIAF CN(C)C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(Cl)sc12 84731594 ODQBPQNUZBDNND-SFHVURJKSA-N 451.007 4.352 0 1 JIAF COC(=O)[C@@H]1CCCCN1Cc1ccc(/C=C2/C(=O)N(Cc3ccc(C=O)o3)c3ccc(F)cc32)o1 95560659 MRYUESYDUNUFBE-ITIZVALFSA-N 492.503 4.439 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95689327 KXFHRBKAIONQAO-UZINWLIJSA-N 496.652 4.224 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C 95690466 YEIJZPFIQUPCSE-MHPIHPPYSA-N 459.631 4.031 0 1 JIAF COc1ccc(NC(=O)CCCN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1 96935123 FKCUYPRSQWUHTJ-UHFFFAOYSA-N 479.972 4.477 0 1 JIAF CC(C)=CCOC(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C 103298540 HATUUHPVFTUAED-GFCCVEGCSA-N 454.957 4.060 0 1 JIAF C[C@@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C\CCC(=O)O[C@@H]1c1ccccc1 169295132 VKORJMZWMJAINW-DKRPLCHGSA-N 468.981 4.492 0 1 JIAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696338 QTJOJPURCJCXBX-ZEQRLZLVSA-N 476.529 4.174 0 1 JIAF N[C@H]1C[C@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706496 PAWYDNPYJNAJHA-RYUDHWBXSA-N 483.466 4.452 0 1 JIAF C[C@H](NC(=O)c1cnn(C)c1Cl)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709529 MNHUERDNCXYXAW-HTAPYJJXSA-N 496.011 4.406 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3Cc3c(O)n(CCc4ccccn4)c(=O)n32)cc1 169717790 OTOWOJVTYWUQSR-VWLOTQADSA-N 452.514 4.025 0 1 JIAF Cc1ccc([C@@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCF)N3C/C=C/I)cc1 169727957 HOLJKTPTYVYXQS-RMDPPHGZSA-N 457.327 4.393 0 1 JIAF O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)c1ccc(F)cc1 195355321 HLCQIQBDLSTGGY-PUYQSQJYSA-N 487.314 4.180 0 1 JIAF COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(N3CCOCC3)c2c1 201535600 XPKIMFCZZFLJKU-UHFFFAOYSA-N 453.347 4.220 0 1 JIAF CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ccn(C)n2)c1OC 219854666 RVVNUPVNYWTCKJ-UHFFFAOYSA-N 461.501 4.180 0 1 JIAF CCO[C@@]1(c2cc(OC)c(OC)c(OC)c2)c2c(cc(OC)c(OC)c2O)[C@@H](O)[C@@H](C)[C@H]1C 238770593 BNOJRDCSTNIEHV-BQPQXBNFSA-N 462.539 4.035 0 1 JIAF CN[C@@H]1[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)C[C@H]1OC 255273486 VPLNNEMLBWLRFQ-OFGZAHRKSA-N 491.713 4.472 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586977373 FYUNHWPTJGVSMR-VIFPVBQESA-N 491.086 4.358 0 1 JIAF Nc1cc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2cc1N 587088275 VOQMJDCKKXENAL-ZKVYFYTRSA-N 459.381 4.129 0 1 JIAF CCCOc1cc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2cc1Br 587169339 BSCYKBPQCVAWIZ-UHFFFAOYSA-N 456.337 4.074 0 1 JIAF CS(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587179607 ZFUZQVDEAZJHAY-UHFFFAOYSA-N 466.222 4.257 0 1 JIAF CC(C)(C)OC(=O)N1CC(O[C@@H]2CC[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)C1 587336817 ADCCSTUOUXOZQD-TVZXLZGTSA-N 469.509 4.427 0 1 JIAF Cc1nn([C@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530024 CJGZQXMOWKRZQD-CVDCTZTESA-N 483.634 4.127 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(C)c1ccc(Br)cc12 587678813 DGEHTWMCHWXDOM-YYSFKGJASA-N 454.137 4.105 0 1 JIAF COc1cc(Br)c2c(c1)NC(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587682389 LRHRUKLETORTCN-CVJBHZAOSA-N 470.136 4.089 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 587840999 OPWRYYYVNTVIAK-YBTHPKLGSA-N 465.344 4.119 0 1 JIAF COc1cccc(Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)c1 587932051 VPDOPSRAXDWGQX-UHFFFAOYSA-N 483.616 4.205 0 1 JIAF CCOC(=O)CCNC(=O)C[C@@H](Nc1cc(-c2cccc(OC)c2)nc(C)n1)c1cccc(OC)c1 653668912 FCYPRHUJWSWCHK-XMMPIXPASA-N 492.576 4.082 0 1 JIAF CCCN(CCN1CCN(c2c(Cl)ccc3[nH]ccc23)CC1)[C@H]1CCc2nc(N)sc2C1 653780340 CGMLBXCXNAARPC-KRWDZBQOSA-N 473.090 4.252 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2ccc(I)cc2)(c2cccc(F)c2)N1 962899160 HFOFAKPPFCVMTR-RBBKRZOGSA-N 491.275 4.460 0 1 JIAF CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1 962920344 ANAXPDLHZJGMTH-IXCJQBJRSA-N 456.542 4.145 0 1 JIAF Cc1ccc([C@]2(CC(=O)CCCO)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962921128 GBNYKYQMRPLGON-XCZPVHLTSA-N 475.541 4.067 0 1 JIAF Cc1ccncc1[C@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963529811 YSWZZXVISAYRMB-CVDCTZTESA-N 453.336 4.057 0 1 JIAF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3-c3nn[nH]n3)cn2)[C@H]2[C@@H](C)OC(=O)[C@@H]2CC1(F)F 1772626063 MJTBXCWLRBWTBD-OFJKODROSA-N 451.477 4.411 0 1 JIAF CN1CCN(c2cccc(N/C=C3\C(=O)Nc4ccc(NC(=O)c5cccc(F)c5)cc43)c2)CC1 1772657780 HGOGWZOICQPHPB-ULJHMMPZSA-N 471.536 4.235 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@H](CCCc1cc[n+](Cc3cccc(Cl)c3)cc1C(N)=O)C2 1857538163 DJCQONAUVUTOGR-IBGZPJMESA-O 479.984 4.170 0 1 JIAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC 773360 BACDROHTUZTBLN-QZTJIDSGSA-N 470.497 4.207 0 1 JIAF COc1cc(/C=C2\C(=O)N(Cc3ccccc3)[C@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC 1861096 YJUGOKGUUJYWBA-WALVNQSHSA-N 479.554 4.209 0 1 JIAF CCOc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)NCCCN1CCCC1=O 4320570 IJXCPFDZFNXQKT-UHFFFAOYSA-N 451.498 4.289 0 1 JIAF CCOC(=O)/C=C1/[C@H](CCCOCc2ccccc2)[C@H]2CCC[C@]23CC2(CCN13)OCCO2 5812851 ZGNVKDBQIBPHKB-HEWDOQLLSA-N 455.595 4.438 0 1 JIAF CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCC3=CCCCC3)c2c1 12139788 VUOZOOLLRUYBNO-LJQANCHMSA-N 471.623 4.102 0 1 JIAF O=C(O)[C@@H]1Cc2c(ncn2Cc2ccc(F)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1 13446835 QSMPIMHGAUUGDP-VWLOTQADSA-N 469.516 4.241 0 1 JIAF c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCO2 14949421 LNJYPLCGMKINCO-UHFFFAOYSA-N 478.549 4.135 0 1 JIAF NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)[nH]nc4c3)c(Cl)[nH]2)cc1 34663277 YOBXSQWDCHADCX-FQEVSTJZSA-N 499.962 4.001 0 1 JIAF CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)CC1 38210774 AFHNBYHZVROJJQ-UHFFFAOYSA-N 450.539 4.355 0 1 JIAF COc1cc2nc(NCCCCCO)nc(NCCCN(C)c3ccccc3)c2cc1OC 82130365 BLCGIMYLYXKWBK-UHFFFAOYSA-N 453.587 4.160 0 1 JIAF COc1ccc(-c2cnc(-c3cnc(N4CCC[C@H](C(N)=O)C4)nc3-c3ccco3)s2)cc1 82165825 ZCUZHDPYTLWJBJ-INIZCTEOSA-N 461.547 4.237 0 1 JIAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82220127 FBOUMNOINZJFJG-RFLWCCGPSA-N 470.654 4.411 0 1 JIAF C[C@@H](c1ccc(-c2cc(=O)[nH]cn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O 96178413 VBKJQBLLAFCHLK-SSOJOUAXSA-N 451.498 4.147 0 1 JIAF CCC/C=C/C[C@H]1C/C=C/C=C(C)/C=C/C=C\[C@H](O)C[C@H](O)[C@H](O)/C=C/C=C/C=C/C(=O)N1 100306000 VMKRIAILWBEBLR-IVLRAKOHSA-N 453.623 4.378 0 1 JIAF in-vitro CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C/C=C/[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C 101122099 BETWJVSOUGHVOY-GURASHLCSA-N 452.591 4.489 0 1 JIAF CCOC(=O)c1sc(-c2ccncc2)nc1N1CCC(NCc2ccc(OC)cc2)CC1 103285852 MWGRUQBUSOOQHB-UHFFFAOYSA-N 452.580 4.149 0 1 JIAF C[C@@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12)N(C)c1cc(F)cc(F)c1 116734610 FFFIZTNOGITGLI-CVEARBPZSA-N 485.531 4.196 0 1 JIAF CC(=O)N1CCc2ccc(N(C)C(=O)c3cc4c(Cc5cccc(C)c5)n[nH]c4cc3O)cc21 116962881 MAUFWZWOYDOWCP-UHFFFAOYSA-N 454.530 4.353 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2Cl)CC1 138793780 LGBXVEHTLHONOH-INIZCTEOSA-N 479.833 4.411 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(Cc2ccccn2)C1=O 141786846 GMRAAWWRBRNSQO-ZSLIBPKHSA-N 458.606 4.108 0 1 JIAF CCNC(=O)[C@@H](O)c1ccc(-c2noc(-c3noc(-c4ccccc4)c3C(F)(F)F)n2)cc1 167354520 JQDAMELWCCNAQA-KRWDZBQOSA-N 458.396 4.247 0 1 JIAF CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CCSCC5)c4)c2C1)CC(C)(C)CC3=O 169307797 FFBBPPCCNBFJPR-UHFFFAOYSA-N 466.651 4.027 0 1 JIAF O=C(N[C@@H](CCO)C1CC1)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1 169710658 SAFAGUBSXQVYKR-PZJWPPBQSA-N 451.548 4.288 0 1 JIAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)s2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720821 IFZWTCBTBLVFAW-NHCUHLMSSA-N 457.962 4.398 0 1 JIAF CC(F)(F)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 221302840 NXVWSDDZVXNLRW-UHFFFAOYSA-N 495.573 4.110 0 1 JIAF COc1ccccc1N1CCN(CCCCN2C(=O)N[C@]3(CCCC[C@H]3c3ccccc3)C2=O)CC1 474609325 PJVKIZKDVPRLST-OUTSHDOLSA-N 490.648 4.246 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586934509 AMGFFRIYOUAUMA-OAQYLSRUSA-N 467.620 4.167 0 1 JIAF Cc1ccc(-c2nnc(SCc3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)n2C)cc1 586965830 RVNAINNVEZMXJV-UHFFFAOYSA-N 467.498 4.253 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OCCO4)C[C@H](C)O1 586967773 DNHYJBTWERGKFE-GJZGRUSLSA-N 463.563 4.183 0 1 JIAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cccc(I)c2[nH]1 587043870 WLAWOIXDSCABFH-CYBMUJFWSA-N 455.708 4.476 0 1 JIAF COC(=O)[C@@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338932 PARAYLNDAISDJH-GKBBYZSKSA-N 485.508 4.202 0 1 JIAF Nc1ccc(O)c2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587575124 AYGKGJYBXXAPER-KCWPFWIISA-N 451.434 4.130 0 1 JIAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)cc1 587783823 AVKZYUSYUQOEEF-RTBURBONSA-N 477.542 4.316 0 1 JIAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)NC[C@H](C)O)c2)cc(-c2ccc3ncsc3c2)n1 653671249 YRQQENIHMMMNGM-JKSUJKDBSA-N 477.590 4.111 0 1 JIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(N1)C(Br)=COc1ccccc12 962705219 VDSQLRAYPXHBLH-RDTXWAMCSA-N 458.205 4.316 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](CSc2nc(O)cc(C(F)(F)F)n2)(c2ccc(F)cc2)N1 962916446 DUBGYHBFIGANLZ-YCRPNKLZSA-N 497.445 4.114 0 1 JIAF Cc1cc(C)cc(N2C=C[C@]3(N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)C(C(=O)O)=N2)c1 962920265 MGQHMTFSLOIIDT-RBJSKKJNSA-N 499.523 4.070 0 1 JIAF CCOC(=O)c1[nH]c2ccc(F)cc2c1[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977934 PRVYVIXETJLBRQ-RDTXWAMCSA-N 452.816 4.104 0 1 JIAF COC(=O)N(C[C@@H]1c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N)c1ccccc1 963133338 BHBDPMMNAOZFDH-JOCHJYFZSA-N 475.545 4.299 0 1 JIAF O=C(O)c1cc([C@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c[nH]1 963184817 UDTKWHNXGRYANW-JTSKRJEESA-N 478.854 4.470 0 1 JIAF Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)c2ccccc2-c2nnc(-c3ccc(F)c(F)c3)cc21 963549261 JMGFCQWIMULRJE-HOFKKMOUSA-N 471.463 4.307 0 1 JIAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1csc2nc(-c3ccc(Cl)cc3)cn12 1772634568 JKMULMJXNILROY-UHFFFAOYSA-N 466.929 4.425 0 1 JIAF CCOc1nccc(=Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)[nH]1 1857575522 PAZWBDMSCNVJPQ-UHFFFAOYSA-N 477.569 4.227 0 1 JIAF CCCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccccc2C)C[C@H]1C(=O)O 1857588923 GIMKSOYDLUHFCW-QHAWAJNXSA-N 463.621 4.352 0 1 JIAF CC[C@H](CC[C@@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O)CC1=CCN=C1 2356835450 KRYVUKKIHLBQOY-DVECYGJZSA-N 458.599 4.151 0 1 JIAF CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 95566326 XAXPXTFQKCPDPT-LJQANCHMSA-N 479.938 4.452 0 3 JIAF CC(C)(C)N(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccc(F)cc1Br 96019916 KHOOCVRDVZRBRQ-UHFFFAOYSA-N 481.391 4.217 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 770263 FJFKPXQZWQUDLH-GIFXNVAJSA-N 481.955 4.487 0 1 JIAF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)c3cnccn3)C2)cc1 791586 GUOPLKYMBTVDJW-DHLKQENFSA-N 490.579 4.030 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080909 NLWXUUIDWUPWJR-GMAHTHKFSA-N 460.981 4.095 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2)c1 4206011 WUDKJYKCYDQSIN-ISKFKSNPSA-N 455.986 4.433 0 1 JIAF COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc2ccccc2c1Br 13761263 PDLVJSBMRGEXNE-UHFFFAOYSA-N 468.395 4.163 0 1 JIAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccco3)CC(=O)N12 16032539 MMLZCFZOEPXQOE-GJZUVCINSA-N 455.514 4.045 0 1 JIAF biogenic O=C(COc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1 27204260 SONYDGYZKVDEEN-UHFFFAOYSA-N 482.949 4.326 0 1 JIAF Cn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NCCCN3CCCC3)nc21 45210119 XBPSQTPLLIVDEH-AREMUKBSSA-N 497.647 4.411 0 1 JIAF COCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(OC)cc2)ccc1OCc1ccccc1 58581541 XEUFLNSPLNKDRR-OQLLNIDSSA-N 477.513 4.452 0 1 JIAF CN(Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1CCc1ccccn1)c1ccccc1 64454006 NTNUCNNNZOVXED-UHFFFAOYSA-N 485.975 4.408 0 1 JIAF COc1cc2nc(NCCCNC(=O)c3ccoc3)nc(NCc3cccs3)c2cc1OC 82118633 SOCNSMAKGXIUKZ-UHFFFAOYSA-N 467.551 4.146 0 1 JIAF COc1cc(Br)ccc1Nc1nc(N)nn1C(=O)NCc1c(Cl)cccc1Cl 82153164 KSGAMDCVHQFPKA-UHFFFAOYSA-N 486.157 4.440 0 1 JIAF CCCCCNc1ncnc2c1nc(-c1cccnc1)n2CCCCOC(=O)C(F)(F)F 82186441 MRCGAFOGMRNFQJ-UHFFFAOYSA-N 450.465 4.376 0 1 JIAF COc1cc(C(=O)NC(=S)Nc2cccc(-c3cn4ccsc4n3)c2)cc(OC)c1OC 84654966 PHDSFVUKDSNSNP-UHFFFAOYSA-N 468.560 4.215 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 95681111 JIQMGVTUKPZWRD-OSWQYVSFSA-N 485.600 4.180 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95690168 PEHKQIRDOAVSKY-YZIHRLCOSA-N 481.637 4.431 0 1 JIAF COC(=O)c1ccccc1S(=O)(=O)N[C@H]1CCCCCCCCCCC(=O)OCCC1 103203805 LDZJMHJOWOBVOK-IBGZPJMESA-N 453.601 4.358 0 1 JIAF O=C(O)c1ccc2c(=O)n(-c3ccccc3)c(SCc3nc(O)c4ccccc4n3)nc2c1 104292557 QUQQRLRHRWBORU-UHFFFAOYSA-N 456.483 4.025 0 1 JIAF C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@@H]1O 140326875 HIRGJKYVLHTQTI-PLUAHFRBSA-N 456.468 4.015 0 1 JIAF Cc1cc(Cl)ncc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)cc1)CC2 165817895 NFKAQOGPIVEMJO-UHFFFAOYSA-N 475.911 4.485 0 1 JIAF Cc1cc(CC(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(OCC(F)F)c4)C3)cc2)on1 169709594 MLOJKIDAXRHKMB-UWJYYQICSA-N 486.519 4.100 0 1 JIAF Cn1ccnc1C(=O)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1 205508427 HNBBIQPLNXUJHW-UHFFFAOYSA-N 451.408 4.072 0 1 JIAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@H]1c2ccc(F)cc2C[C@H]1C(=O)O 205600922 ATUKBVZBUREELG-IFMALSPDSA-N 465.525 4.469 0 1 JIAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@H]2[C@@H]3CN4C[C@H](C)CC[C@H]4[C@H](C)[C@@H]3CC[C@]21O 255208850 FCHAMFUEENBIDH-ZEUZJRKFSA-N 473.698 4.249 0 1 JIAF O=C(c1ccc(F)cc1-c1ncccn1)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261075986 AXZNZGVQOXKZLA-ZNOIYHFQSA-N 458.415 4.379 0 1 JIAF CCNCc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1 299865196 SRJIPXXTKXSQLB-INIZCTEOSA-N 477.011 4.390 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 586934929 DDZPDJAZCYKKNS-LBPRGKRZSA-N 476.368 4.376 0 1 JIAF COc1nccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587205200 ZKTPZJRTOBZEBI-FQEVSTJZSA-N 460.490 4.068 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(Br)c(Br)cc2[nH]1 587231862 ROBZIXMBCSUOFF-QWRGUYRKSA-N 459.182 4.124 0 1 JIAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(CC2OCCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336527 NPJLRUAXPSAHSY-GCZWJUCCSA-N 487.524 4.305 0 1 JIAF CC(C)(C)OC(=O)NC[C@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571817 MNDRFTKLKNUXJN-CJFMBICVSA-N 455.507 4.044 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCC(C(N)=O)CC2)(c2ccc(Cl)cc2)N1 587695568 BREKYDDGISGRIK-QKFKETGDSA-N 494.836 4.217 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)([C@H]2CN(C)CCO2)N1 587705177 XHVSSQJPJZIXGH-GIWSNZPPSA-N 453.783 4.350 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(S(=O)(=O)N3CCCCC3)c2)N1 587839404 GXFZLFSLOFDSIT-LHSJRXKWSA-N 467.404 4.386 0 1 JIAF CCOC(=O)[C@@]1(c2ccc(Br)c(F)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962626968 KEXDLRYFQCDAOU-WHEQGISXSA-N 466.347 4.289 0 1 JIAF c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@H]3c3c(N4CCOCC4)nc4ccccn34)C2)cc1 962646452 UQZAJDWZQACJOP-IGKIAQTJSA-N 465.601 4.007 0 1 JIAF CC(C)Oc1ccc([C@]2(c3ncco3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962665199 LOIGTGWUHFVYPQ-KAYWLYCHSA-N 457.530 4.401 0 1 JIAF Cc1nc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c2ccccn12 963063173 CNKJNAVMIRPYJD-STWLZBDKSA-N 490.560 4.211 0 1 JIAF CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(C)=C3C2)[C@@H]1OC(C)=O 2356330941 DKBVAGXUMFWZAV-JCZXEOICSA-N 480.598 4.240 0 1 JIAF COc1cc(C=Cc2cc(CCCOC(C)=O)cc(OC)c2OC(C)=O)ccc1OC(C)=O 2356648114 OFJICKGNBURRLG-UHFFFAOYSA-N 456.491 4.221 0 1 JIAF CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)CCC(=O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@]1(C)C[C@H]2O 2356695282 ATWQWAIJXVJUND-IHKQMVHYSA-N 488.709 4.264 0 1 JIAF CC1=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@@H]2[C@@H]1C=CC=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 2356811166 BETWJVSOUGHVOY-NXUMXNNVSA-N 452.591 4.489 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OC)cc1OC 767937 HPSPSJNPJJPDMG-AHWVRZQESA-N 460.530 4.163 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)cc1OC 770230 CSPNOPKYYDKRET-ZCYQVOJMSA-N 479.602 4.282 0 1 JIAF CC(=O)N1CCN(C(=O)/C=C/C2=CC[C@@H](Sc3ccccc3C(C)C)C([N+](=O)[O-])=C2)CC1 27092716 FFZPSNRNURGDLB-BDTMADQZSA-N 455.580 4.008 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@]12C 28368632 DNPFVBRWZDPKJF-LHPLIXDZSA-N 499.696 4.066 0 1 JIAF COc1ccc(F)cc1C(C)(C)C[C@](O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F 28526449 DAYFWNQOWUPASA-NRFANRHFSA-N 455.404 4.105 0 1 JIAF O=C(O)c1ccccc1N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1 29133215 GBKRXOMTIVHHGA-UHFFFAOYSA-N 458.986 4.290 0 1 JIAF OC[C@H]1O[C@@H](n2c(SCc3ccccc3)nc3cc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O 32022611 JDLXXNLMKBGJOS-GXRSIYKFSA-N 491.396 4.400 0 1 JIAF C[C@H]1CC=C2C(CO)(CO)CCC[C@]2(C)[C@H]1CC[C@@H](CCO)COC(=O)/C=C/c1ccc(O)cc1 34210438 WKYXCYBYTMQMJO-OHJBVADNSA-N 486.649 4.471 0 1 JIAF O=C(Nc1cccc(-c2nc3c(N4C[C@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)c1)C1CC1 36338408 OYPWCLNPRFBHLF-GGAORHGYSA-N 480.572 4.344 0 1 JIAF CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO 38431811 KRKBJGWABZAQHV-NSPFNPBOSA-N 482.621 4.210 0 1 JIAF NC(=S)N1N=C(c2ccccc2)C[C@H]1c1ccc([C@@H]2CC(c3ccccc3)=NN2C(N)=S)cc1 40872292 NNKTVTOSMHRGBR-ZEQRLZLVSA-N 484.654 4.476 0 1 JIAF CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CCF)CC1 40935272 JMEZNPNWVKWWOI-AREMUKBSSA-N 473.539 4.037 0 1 JIAF COC(=O)C[C@@]1(C(=O)OC)CC(c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)=NO1 66075558 QQSORLXBRAQTIB-JOCHJYFZSA-N 460.408 4.249 0 1 JIAF O=C(Nc1ccc(-c2ccccc2)cc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72176937 KUTOHIIOLPBTSW-DSNGMDLFSA-N 466.541 4.390 0 1 JIAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)CN1CCC(O)(Cc2ccccc2)CC1 73165798 YYKNIFXSVGTHEO-SANMLTNESA-N 491.603 4.451 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)c3ccc(F)cc3)N(C(=O)c3ccco3)C2)c1 82214042 GOTFZFWCCXYKON-RTFZILSDSA-N 466.509 4.105 0 1 JIAF O=c1[nH]c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc2nc1-c1ccccc1 82231636 RPMKPUBFFRNHAN-UHFFFAOYSA-N 451.452 4.331 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C 95687840 OEGTZHWOVDDVPR-GOHWNWGWSA-N 479.621 4.041 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2ncc(C3=CCCCC3)cc2C1=O 95703501 CZYAMEAXHYAFHA-RNHFSVANSA-N 477.605 4.031 0 1 JIAF CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3F)CC2)CC1 101127723 MMNXGMKPQQFESW-MEMLXQNLSA-N 475.630 4.025 0 1 JIAF CC(=O)O[C@H]1C(C)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@@H](OC(=O)c4ccccc4)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 103559896 FXISXCYGAICATP-CHZZQOQZSA-N 478.585 4.278 0 1 JIAF biogenic,in-vitro CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(Cl)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F 114525751 DWINRXHWBSCXEF-JOCHJYFZSA-N 489.885 4.454 0 1 JIAF Cc1cc(F)ccc1Oc1nc2ccccc2cc1C(=O)Nc1cccc(S(N)(=O)=O)c1 143213915 AQBLWAFKXHONQE-UHFFFAOYSA-N 451.479 4.374 0 1 JIAF O=c1n(Cc2nc3nc(Cl)ccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1 143702966 LFTDMBPFJHQLEH-UHFFFAOYSA-N 450.852 4.322 0 1 JIAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(-c3ccc(Cl)cc3)n2)CN1 169707098 ZWOVWLPHPDJROW-CQSZACIVSA-N 478.858 4.208 0 1 JIAF CCOc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1 299818897 AONJFFOYNXQHAE-RUZDIDTESA-N 452.432 4.316 0 1 JIAF Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC(C)(C)C)CC2)c1F 299825344 CFNBQAHYEWRUHT-UHFFFAOYSA-N 498.602 4.010 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 299881296 NTIWCXQXSDEPHC-PFBJBMPXSA-N 480.649 4.206 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299883013 QQSCYISAOSILJO-HSSCTXLOSA-N 490.644 4.429 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c([C@H](N)Cc3cccc(Br)c3)nc2c1 586983444 CLXMPCFGNAVCDJ-CYBMUJFWSA-N 453.134 4.117 0 1 JIAF COC(=O)c1ccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587333800 IFLJMYZLVAOXRR-ZEQKJWHPSA-N 463.461 4.464 0 1 JIAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CCCN1C(=O)[C@H]2[C@@H](N=CN2C)N(C)C1=O 587627708 JBPPDCDREUKIOO-SJORKVTESA-N 489.420 4.009 0 1 JIAF CC(=O)N(C)c1cccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587740407 JTZZEZDVAFEUGF-DTUITYDRSA-N 460.391 4.424 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587760196 JNFMKVBELCEMTD-YGKWWPSDSA-N 454.384 4.014 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc3c(cc2[nH]1)OCO3 587786023 ATKRDRPGNIXHJN-UHFFFAOYSA-N 464.430 4.266 0 1 JIAF COc1cc(CC(=O)O)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587809927 VTXAWKIMBUYQIE-WSVYEEACSA-N 452.320 4.030 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 587839448 HAAIJXKQLVJPOC-QKKBWIMNSA-N 463.372 4.424 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)N1 587846745 RGAYWTXCYCJJBT-PEBXRYMYSA-N 499.413 4.462 0 1 JIAF COc1ccccc1[C@]1(/C=C2\NC(=O)CS2)N[C@H](C)Cc2ccc(F)c(Br)c21 587856901 JLDVXBBICNOXHZ-MEFXCWJKSA-N 463.372 4.079 0 1 JIAF Cc1nc(CC(C)C)cc(-c2nc(-c3cc(F)c(O[C@@H]4CCC(=O)N(C)C4)cc3Cl)no2)n1 653767635 MUINZQQLLPFAQS-OAHLLOKOSA-N 473.936 4.493 0 1 JIAF CN1C(=N)N[C@](C)(c2sc3c(-c4ccc(-c5ncco5)cc4)nccc3c2Cl)CS1(=O)=O 1772599402 XXBWDOSFNJOFLD-NRFANRHFSA-N 487.994 4.286 0 1 JIAF CCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1cc(F)ccc1-c1ncccn1 1772613081 VNMUBFFMEFDEDV-ROUUACIJSA-N 474.462 4.417 0 1 JIAF COc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc(OC)c5)c(=O)c34)C2)cc1 1772650067 MJKGHHWHHFYZKU-IBGZPJMESA-N 461.587 4.171 0 1 JIAF COc1nc2ccc([C@@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1 1857557249 CBXSOJBHACKWTH-RUZDIDTESA-N 479.968 4.110 0 1 JIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@@H](C)N[C@@H]2C 1857604272 BGRFOYDBKLQJDW-CHWSQXEVSA-N 462.616 4.324 0 1 JIAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4ccc(O)cc4)OC[C@H]23)cc2c1O[C@@H](c1ccc(O)cc1)[C@@H]2CO 2356684565 RTNCSBDPDVORAW-LJHIYBGHSA-N 476.525 4.391 0 1 JIAF COc1cc([C@@H]2C[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@H]3Cc4cc(OC)c(O)cc4C[C@@H]3C2)ccc1O 2356688488 BJDVJNMVVPPQER-DAWCEDRUSA-N 498.572 4.277 0 1 JIAF CCN1CCN(c2cc(C)c3cc(NC(=O)c4cncc(Br)c4)ccc3n2)CC1 4101564 WTZHEJCPHJNXFL-UHFFFAOYSA-N 454.372 4.095 0 3 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)[C@@H]1c1cccc(Br)c1 72139407 VTGZBRSDBJCZHI-GOSISDBHSA-N 470.772 4.338 0 3 JIAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764815 VPAICPYGFLYGEM-IRLDBZIGSA-N 451.567 4.039 0 1 JIAF COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N(C)C)cc1OC 769185 QZBIGGRXTWEOJV-IEBWSBKVSA-N 467.747 4.300 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cccc(OC)c2OC)c(OC)c1 772866 WCUVNRMKLCUTGB-IGKIAQTJSA-N 490.556 4.172 0 1 JIAF O=C(O)c1ccccc1OCCN1CCC(c2cn(CC[C@H]3COCCO3)c3ccccc23)CC1 13586269 JRLPSHCJZZHNLN-QFIPXVFZSA-N 478.589 4.403 0 1 JIAF O=C(N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)n1ccnc1 13778998 YPWYSXJSJOAHQI-OAQYLSRUSA-N 486.801 4.168 0 1 JIAF CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 15954317 WVKWWLKOTGQDGT-AJTFRIOCSA-N 475.589 4.449 0 1 JIAF biogenic CCCc1nc(C)cn2c(CC(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C3CCCCC3)nnc12 26386506 HZIZOKBELBKGTB-DHLKQENFSA-N 455.647 4.324 0 1 JIAF CC/C=C/CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1 28362348 JHCKCVANBRYNHF-AVIWDUSBSA-N 471.623 4.139 0 1 JIAF CN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12 28523144 RNBOFZJAIWVYQS-XMMPIXPASA-N 461.569 4.395 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(CC5CC5)oc4cc3CC2)n1C 29126900 FQKBVZIGJYRJIJ-UHFFFAOYSA-N 478.622 4.455 0 1 JIAF O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 40423523 FPKSWIKAFJYFNS-LJQANCHMSA-N 499.455 4.389 0 1 JIAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1c2ccccc2C(=O)N1CCc1ccccn1 68196741 FIBXTZWHBIXYFR-NRFANRHFSA-N 455.436 4.036 0 1 JIAF Cc1cccc(C)c1NC(=O)[C@H](NC(=O)c1nc2ccccc2[nH]c1=O)c1ccc(Cl)cc1 71341036 WGIANXOMUPACJJ-OAQYLSRUSA-N 460.921 4.303 0 1 JIAF CN1CCC[C@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82081112 FAYPREHKDWBOPK-LOSJGSFVSA-N 483.568 4.473 0 1 JIAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1OC 82144122 BURFJDMJIABFHD-HOTGVXAUSA-N 454.571 4.109 0 1 JIAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 95583864 IMHHJSVPLNJOEW-UHFFFAOYSA-N 477.571 4.072 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95690218 WREZSNUYDZQHHD-UNVFRBQDSA-N 479.621 4.155 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C)C[C@@H]1C 95794013 JEYMQXVPUHGLIB-QQMNAOGKSA-N 489.016 4.420 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873548 NXSUKCIPBKNRFE-QKDODKLFSA-N 480.605 4.106 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]12C 96286565 UWNQSONNONTGTF-CMSVTLPOSA-N 486.605 4.336 0 1 JIAF CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@@H](C)C(=O)O)n1C 96937656 OWGQRTVINHUMCT-MBSDFSHPSA-N 472.626 4.428 0 1 JIAF CC(C)[C@H](C)[C@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 100829791 LLFIMDUWAVPJEJ-KCUCZJOCSA-N 464.687 4.419 0 1 JIAF endogenous,in-man COc1cccc2c1CCC[C@H]2C[C@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F 101049863 SCMDFQVKAIYDOK-PSLXWICFSA-N 476.451 4.247 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12 103254089 ITYMXVXPGSHNRZ-PBFIHZDMSA-N 460.618 4.173 0 1 JIAF COCCn1c2c(c(O)nc1=O)[C@@H](c1cccc3ccccc13)C1=C(O)c3ccccc3C1=N2 103633635 RWZBUFYQDDRBGI-FQEVSTJZSA-N 451.482 4.298 0 1 JIAF CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6ccncc6c5)=CC[C@H]24)C=C3[C@@H](O)[C@@H]1O 138625654 HSNLDXFFYGOHED-WMHCEBKNSA-N 470.613 4.258 0 1 JIAF Cc1cnc(-c2cc(N3CCn4cc(NC(=O)C(F)(F)F)nc4C3)ncc2Cl)c(C)c1 146318790 AFXGOPWFLDYHAG-UHFFFAOYSA-N 450.852 4.131 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1ccccc1OCCO 169695439 WXNDDTSQBUXWCN-PKTZIBPZSA-N 463.555 4.285 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(C(F)(F)F)s4)O2)C3=O)cn1 221507324 XQZUMERXJVPQIX-JCGIZDLHSA-N 492.523 4.187 0 1 JIAF O=c1[nH]c2ccc(-c3cnc(N4CCOCC4)c4nc(CCc5ccc6ccccc6n5)cn34)cc2o1 222025781 YJTXIGOLXFYBSN-UHFFFAOYSA-N 492.539 4.001 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1 299887531 ZAJAYVXYTSXGEL-VYSKDJSUSA-N 459.564 4.142 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(F)c(Br)c4[nH]3)CC2)cc1 586955600 SNODYVZUEQWGLL-UHFFFAOYSA-N 452.349 4.341 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(Br)nc4[nH]3)ccc2s1 587035449 UKYGXBGLEAGZJC-UHFFFAOYSA-N 489.351 4.267 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342147 ZIFOGMZDAZDEGW-DMJCMNNJSA-N 471.481 4.113 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2C 587539921 GJVCABVBSPLSIP-JPYJTQIMSA-N 466.287 4.297 0 1 JIAF COCCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(Br)cc21 587680470 HHPQORLICJRNJQ-BIBXISHDSA-N 498.190 4.122 0 1 JIAF CCOC(=O)/C(=C/C=C/N(C)C)[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587707676 WENYCDBRSVCTPP-XGQKLLFJSA-N 479.312 4.445 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587772230 YZXGFTCMMKGXIH-OXDBHQQFSA-N 485.394 4.138 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1CCN(Cc2ccccc2)CC1 587864365 YSNCCMWDNALNCW-UHFFFAOYSA-N 458.484 4.036 0 1 JIAF N[C@@H]1Cc2cc(F)ccc2[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963021839 ROMGZKLIEVPAHA-QHWMMSMNSA-N 489.934 4.239 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(c1cccc(Br)n1)N(C(=O)c1ccccc1N)CC2 963143718 SXDXIMNBSPOMPX-DEOSSOPVSA-N 482.378 4.406 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(c1ccnc(Cl)c1F)N(C(=O)c1ccccc1N)CC2 963152181 YPARDEJSYRWVKH-DEOSSOPVSA-N 455.917 4.436 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2c(Br)cccc2Br)N1 963238478 ZFVRHBUPBSKTFQ-WMZOPIPTSA-N 462.141 4.448 0 1 JIAF CCO[P@]1(=O)NC(C2=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(N)cc21 1772604442 ZFYOAXMOUKUTOE-WHUARKNTSA-N 462.531 4.262 0 1 JIAF O=C1C(=O)N(CCCCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccc(Cl)cc21 1772604731 BIWRJRDDHDMLIF-UHFFFAOYSA-N 492.919 4.017 0 1 JIAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1[C@@H](CO)c1ccc(Cl)cc1 1857534487 IOECMVLGXQBKKL-QHCPKHFHSA-N 464.953 4.077 0 1 JIAF CC(=O)Oc1ccccc1[C@@H]1SCC(=O)N1NC(=O)Nc1nc2ccc(Cl)cc2s1 1857535048 MHFBLSANEOELSP-KRWDZBQOSA-N 462.940 4.186 0 1 JIAF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)C=CSC)[C@@H](C)[C@]21C 2356617886 WAJCGTCCWFRXDF-DVLFBJBMSA-N 478.607 4.325 0 1 JIAF CCCC[C@H](O)[C@@H](O)C=CC(Cc1cccc(O)c1)=C(CCCCCCCC(=O)O)C[C@@H](O)CO 2356777789 DIBCPXPVQYYRGQ-PVHODMMVSA-N 492.653 4.258 0 1 JIAF COc1c([C@@]2(O)COc3c4c(cc(O)c3C2=O)OC(C)(C)CC4)ccc2c1C=CC(C)(C)O2 2356781401 IKBKCKHPPOTQAM-SANMLTNESA-N 452.503 4.152 0 1 JIAF CC(C)(C)OC(=O)N1CCCN([C@@H](c2cc3ccccc3o2)c2nnnn2C(C)(C)C)CC1 95570660 UFPHRGZCPVNYNN-FQEVSTJZSA-N 454.575 4.207 0 3 JIAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCCC(C)C)C(=O)[C@@]31C 2109761 ZONPKIDOFKYAQZ-HHHXNRCGSA-N 474.561 4.193 0 1 JIAF biogenic CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)c2cccnc2Oc2ccccc2)C1 4229368 KGYGXJAQPGETPY-RDGATRHJSA-N 488.588 4.172 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@H]3C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 13374448 XBPVWACQUMEORV-XNQRBZNCSA-N 486.561 4.057 0 1 JIAF endogenous,in-man COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C(C)C)N(C)C)c2=O)c1F 13609609 IUUXBYBDVNIRQO-NRFANRHFSA-N 489.538 4.046 0 1 JIAF Cc1ccsc1[C@@H](c1ccccn1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 26502130 BGTMHROUQRIMRY-HSZRJFAPSA-N 467.602 4.492 0 1 JIAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(=O)O)c1)C(C)C 26651296 LVJBSCZZFJBUPM-NMTNEYKDSA-N 492.701 4.283 0 1 JIAF COc1ccccc1-c1nc(SC[C@H]2C[C@](C)(O)CC(=O)O2)[nH]c1-c1ccccc1OC 27437792 SOXLDCFQIHVNJS-MYYSRTQBSA-N 454.548 4.310 0 1 JIAF O=C1[C@H]2[C@H]3CCC[C@H](CC3)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 28770711 SBJVGEUWCALWNH-YDLSIGKMSA-N 477.571 4.419 0 1 JIAF O=C(N[C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccno1 29038716 LHFRREYTABIJEO-QFIPXVFZSA-N 473.602 4.066 0 1 JIAF CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 34001043 NHYMWKHINJIWJL-IBGZPJMESA-N 489.465 4.449 0 1 JIAF CCCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(OC)cc1)CC2 34250074 KSJFBUQQDKCVSE-XMMPIXPASA-N 455.643 4.127 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3[nH]2)CC1 38803333 POFDQHAFICYDAQ-UHFFFAOYSA-N 485.426 4.271 0 1 JIAF O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)Cc4cccc(OC(F)(F)F)c4)c3)c2[nH]1 45388017 VJPLGVNBOCWNFS-UHFFFAOYSA-N 479.436 4.489 0 1 JIAF COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(Cc3ccccc3)C2=O)cc1OC 49793063 MWUVYPHPTQFHDE-UHFFFAOYSA-N 459.498 4.201 0 1 JIAF O=C(NCCO)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 58591036 ISYYUOIFGXXTHO-UHFFFAOYSA-N 456.333 4.037 0 1 JIAF COc1cccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2coc(-c3cccs3)n2)c1OC 82075363 PKIQBEUFGHYINY-LJQANCHMSA-N 491.569 4.078 0 1 JIAF CN1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1 95556028 WFRXEZYSVYRRFE-HSZRJFAPSA-N 499.442 4.008 0 1 JIAF O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1C(=O)NC12CC3CC(CC(C3)C1)C2 95872290 VOLYTURCGBYJQD-OMLWDEFMSA-N 464.606 4.088 0 1 JIAF O=S(=O)(c1cccc(F)c1)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N[C@H]2CO 95878407 DMGGVEMWPZMOCA-OYDLWJJNSA-N 456.514 4.170 0 1 JIAF C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95899534 SOHVPPIHHSDNMV-DDMNXORRSA-N 493.604 4.013 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)[C@@H]1CC[C@@H](C2)N1 113221146 AQXAZJWIECLKLQ-JXFKEZNVSA-N 464.928 4.445 0 1 JIAF C[C@@H](Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737355 AVJHOQVVSKUYKV-CQSZACIVSA-N 473.932 4.297 0 1 JIAF C[C@H](Nc1cccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116739668 IVYAIBQEVNDQHZ-AWEZNQCLSA-N 473.932 4.297 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)NC3CCCC3)c(F)c2)n1 142114653 MGNXTMTZCFOHCZ-MGPUTAFESA-N 455.534 4.442 0 1 JIAF COc1ccc(COc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCc2ccc(F)cc2)cc1Cl 144835576 RWUZHHNNVVOHSY-QZTJIDSGSA-N 482.943 4.243 0 1 JIAF COCCNc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1 147013822 AEQRLIJNBCKCJO-UHFFFAOYSA-N 485.470 4.200 0 1 JIAF C[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)Nc1cn(C(N)=O)c2ccccc12 148143049 CTKJLISJYVYITE-DJJJIMSYSA-N 489.454 4.490 0 1 JIAF O=C(NCc1ccccc1)c1ccc(Nc2ncc(C(F)(F)F)c(OCCN3CCCC3=O)n2)cc1 148457556 UMXQFXCPFOTKOH-UHFFFAOYSA-N 499.493 4.170 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1[C@@]21N=C(N)N(C2CC2)C1=O 150198998 YLZQQJMZZZKPJX-VZTJNBFISA-N 484.522 4.414 0 1 JIAF Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1 169353900 MHUVSJCDOKWREY-DOAHWQAKSA-N 453.048 4.380 0 1 JIAF COc1ccc([C@H]2C(C(=O)OC/C=C/c3ccccc3)=C(C(OC)OC)N=C[C@@H]2C(=O)O)cc1Cl 169727769 FIKMDSGXQRZVPM-VUSLAIKZSA-N 499.947 4.347 0 1 JIAF CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)cccc21 200916927 FENVCGACUIHPMN-UHFFFAOYSA-N 453.550 4.396 0 1 JIAF COc1cc(OC)cc(N(Cc2cc(C)no2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1 204168467 WHUMKUVVBUUDAQ-UHFFFAOYSA-N 486.532 4.138 0 1 JIAF Cn1ncc(NC(=O)c2ccc(F)c(-c3cccc(F)c3Cl)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 205656676 GVXKRLIKXHTDRX-RKVPGOIHSA-N 479.890 4.183 0 1 JIAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3c(F)ccc4ncsc34)cc2)CC1 221282973 RDLDASDKZOJHAH-UHFFFAOYSA-N 491.610 4.249 0 1 JIAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=C[C@H]4CC[C@@H](C3)N4CC(=O)N(C)C)cc12 226054537 KVGQDSFULOZQGC-SJORKVTESA-N 452.505 4.225 0 1 JIAF O=C1C=CC[C@@H]([C@H](O)[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)c2ccccc2)O1 238773766 CMELSWMFJBHJTP-GOUQPXDXSA-N 472.493 4.451 0 1 JIAF Oc1cc(O)cc(Oc2cc(O)cc(Oc3c(O)cc(O)c(-c4c(O)cc(O)cc4O)c3O)c2)c1 238783976 XICDXVJRXHKYCX-UHFFFAOYSA-N 482.397 4.289 0 1 JIAF COc1ccc(N(C)c2nccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)cc1 261145779 NUSYMZHSKCQBFP-MHECFPHRSA-N 461.566 4.108 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 299850489 TVNLAWCTCXPKQY-YJQXVQOLSA-N 489.697 4.469 0 1 JIAF Cc1c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1S(=O)(=O)c1ccccc1 299863900 QDEZWIMAAABMAJ-UHFFFAOYSA-N 488.609 4.397 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)c2ccccc2OCc2ccccc2)C1 299875990 DWOLDUSHFSYVIQ-BKRIMNEDSA-N 496.648 4.189 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299878058 IGWNOBKFHKVVRU-LIKDZFNVSA-N 490.575 4.441 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 299881370 NWSUTGGTLAPTAZ-ORZNUPDKSA-N 480.649 4.206 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299886305 WZHHLLUXRCBWQL-AVPJRLCVSA-N 490.556 4.044 0 1 JIAF Cc1nc(C(=O)N2[C@H]3CC[C@H]2[C@@H](N=c2cnc(C(F)(F)F)c[nH]2)C3)c(-c2ccc(F)cc2)s1 473179367 GPJHGBJQHXURCU-JYJNAYRXSA-N 477.487 4.346 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(Cl)nc3[nH]2)CC1 586926170 NVVODCWLZOOMSQ-UHFFFAOYSA-N 476.986 4.452 0 1 JIAF O=S(=O)(NCCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)c1ccc(Cl)nc1 586942184 HWICNBCGFCYQKK-UHFFFAOYSA-N 469.979 4.409 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nc(Br)ccc4[nH]3)cc2)cc1 586943929 JUCYVAUXAWOQKG-UHFFFAOYSA-N 485.363 4.069 0 1 JIAF Clc1ncc(I)c2[nH]c(-c3cccn4c(Br)cnc34)nc12 587006212 BAIZERSOVMIABZ-UHFFFAOYSA-N 474.487 4.293 0 1 JIAF COC(=O)c1ccc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1OC 587030243 BUWNOGUCXBXATK-ZEVOCZHWSA-N 458.565 4.485 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)[C@H]1c1ccccc1Cl 587063131 PXMUOOHTBXKPGX-AVRWGWEMSA-N 493.995 4.066 0 1 JIAF CCS(=O)(=O)c1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1 587153916 DWISHDBLKKAPEC-UHFFFAOYSA-N 453.495 4.180 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)cc(F)c4[nH]2)cn3C2CC2)CC1 587173106 VMHWHZGOPQKDHB-UHFFFAOYSA-N 467.495 4.439 0 1 JIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)NCc3ccco3)cc1)CC2=O 587485884 JUZZZCIHFITNJB-DEOSSOPVSA-N 455.532 4.297 0 1 JIAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517883 WSIKLRGZTLBGKB-AJTFRIOCSA-N 463.530 4.101 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2C 587684329 PIBAUFJONPEBTD-APBUJDDRSA-N 468.164 4.413 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2c(F)cccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587722598 TXEWITFQIWTXFA-SBKAZYGRSA-N 456.258 4.042 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 587839851 IYUFZLCVTDHQIB-SPLOXXLWSA-N 463.372 4.424 0 1 JIAF C[C@H]1CCc2cc(C(=O)N(C)Cc3nc4ccccc4n3C)ccc2N1C(=O)c1ccc(O)cc1O 653681802 LKBFKOYSSYSDQH-KRWDZBQOSA-N 484.556 4.238 0 1 JIAF CCCN(CCN1CCN(c2ccc3cc[nH]c3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1 653780367 IQOHRYVJGPXDMK-SFHVURJKSA-N 473.090 4.252 0 1 JIAF O=C(O)COc1ccc2ccccc2c1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962644422 RASXFPMAUDWPKA-SQHAQQRYSA-N 456.498 4.039 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3cnn(-c4cccc(Br)c4)c3)N12 962646039 SLQAIXDUCBOIJI-ZJSXRUAMSA-N 477.362 4.371 0 1 JIAF COc1cc(OC)cc([C@@]2(c3ccnc(C)c3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962963031 IGFKQKZDKWRGQP-HYBUGGRVSA-N 474.891 4.230 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cccn1Cc1cccnc1)N(C(=O)c1ccccc1N)CC2 963161846 ZNWVVGLUHMYZTM-MHZLTWQESA-N 468.557 4.319 0 1 JIAF COc1cc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)cc(=O)c2c(O)c1OC 1857550453 FAROOOAIJZUNLE-UHFFFAOYSA-N 461.426 4.164 0 1 JIAF COc1ccncc1C(=O)Nc1cnc(C)cc1N1CCC(Oc2ccc(F)cc2F)CC1 1857563214 GMDCBUDFPYRFJR-UHFFFAOYSA-N 454.477 4.372 0 1 JIAF COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1 1857762620 AJXDBLPSUPQKBJ-UHFFFAOYSA-N 469.498 4.441 0 1 JIAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@H]3c2ccc(F)c(F)c2F)on1 1911581598 MMZQCMROZVIPNU-RYUMIWLPSA-N 472.515 4.056 0 1 JIAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@]1(C)CCS(=O)(=O)C1 2356414694 NYPCRFHMHFKWCV-HXKBJWFLSA-N 469.688 4.113 0 1 JIAF CCOc1ccc(N(C(=O)c2cnsn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 8690329 INJLUQBOLRTOMB-JOCHJYFZSA-N 465.579 4.169 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 4154374 FPYUGIKJUVVRLF-NOZRDPDXSA-N 464.518 4.146 0 1 JIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1OC 4206292 KVZOUGYTRZRFAH-BPAFIMBUSA-N 481.774 4.090 0 1 JIAF Cc1ccc(C)c(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1 25967199 CCNUHRBZPSRBGO-BDYUSTAISA-N 455.602 4.070 0 1 JIAF CCN(CC)CC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 28357863 YDJACBDTHCTAMI-SAHWJRBASA-N 496.098 4.154 0 1 JIAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N(C)CCCCCCCCC(N)=O)n1 28462795 RCDLFWKPTYCBMP-UHFFFAOYSA-N 483.609 4.419 0 1 JIAF CS(=O)(=O)c1ccc(CC[C@@H](O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 28571364 MTDQYDCYUIQURV-YPAWHYETSA-N 499.551 4.015 0 1 JIAF CC(=O)C1=NN(c2cc(Cl)ccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1 28953490 VXEBTZZUKSNQHZ-SANMLTNESA-N 485.003 4.126 0 1 JIAF CS(=O)(=O)NCCCNCc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1 45229001 PXUKRHVEMNXIHV-UHFFFAOYSA-N 452.555 4.065 0 1 JIAF COc1cc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCN2CCCCC2)ccc1O 82180605 MVGNDTQUYIMNHU-UHFFFAOYSA-N 490.583 4.487 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1cccnc1 95678925 JEKWQBVWBTUQQJ-RXYILKCJSA-N 473.617 4.239 0 1 JIAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)cc1 95868790 ZKOXKEHKPNNAGI-GSLIJJQTSA-N 459.521 4.004 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cc(F)ccc3F)cc2)cc1 100098026 HCPAMDLHBVTSNE-QEIWAGNOSA-N 476.527 4.305 0 1 JIAF O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1 103135138 LMZJNRDTUYNHJX-OAQYLSRUSA-N 456.521 4.420 0 1 JIAF CCCc1cn(CC[C@@]2(O)C(OCc3ccccc3)=C(OCc3ccccc3)C(=O)N2CCC)nn1 169328865 FNCXUDPOSBDLHT-MUUNZHRXSA-N 490.604 4.207 0 1 JIAF C[C@@H](N1CCc2cc(-c3ccncc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169344468 FCAJTNXIKDADFJ-VOIUYBSRSA-N 467.545 4.014 0 1 JIAF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 169348585 VVAWTUHGCWBEMH-JXMROGBWSA-N 461.312 4.211 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@@H](C(C)=O)[C@H](C(C(C)=O)C(C)=O)C[C@H]4[C@@H]3CC[C@@H]2C1 169356072 WWSXFPXFVRGNOL-MCTXIKHWSA-N 472.622 4.365 0 1 JIAF Cc1cc(NC(=O)N2CC=C(c3ncc(-c4nc(CO)no4)cc3F)CC2)ccc1C(F)(F)F 205057120 QWEIPMGKWRCBRX-UHFFFAOYSA-N 477.418 4.411 0 1 JIAF CC(=O)NC1=NN(C(C)=O)[C@]2(C[C@@H](c3ccc(C)cc3)N(C(C)=O)[C@@H](c3ccc(C)cc3)C2)S1 299847698 NMOYFBWCSOLAPY-OCYIUTNCSA-N 478.618 4.427 0 1 JIAF CCCCOc1cc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2cc1Br 586929913 IMVQRKMUFYXDPW-UHFFFAOYSA-N 468.373 4.039 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2c1 587127521 VEMPMFPAIMOTFL-UHFFFAOYSA-N 453.446 4.035 0 1 JIAF COc1ccc(-c2nc3cccc(I)c3[nH]2)c(I)c1 587180678 WTNONQJURIVPFB-UHFFFAOYSA-N 476.055 4.448 0 1 JIAF COC(=O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(F)ccc2O1 587336327 QAVHOUDWFYVYDT-DHLKQENFSA-N 450.393 4.374 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccccc2C(F)(F)F)N1 587712355 OZKPMYHBSFYZEO-ZMZPIMSZSA-N 480.321 4.429 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)c(N)c12 587747762 RSOFHMLBDNTZLH-YDGUKXNOSA-N 481.321 4.239 0 1 JIAF Cc1ccc([C@]2(C[C@@H](C)CC(=O)O)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962640599 PLFOCYUYKALVGS-JKXTWKSPSA-N 451.441 4.237 0 1 JIAF C[C@]1(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962546 WBSZUHZZGWHTAB-HSZRJFAPSA-N 472.463 4.160 0 1 JIAF COc1ccc([C@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c(N)c1Cl 963138568 GZWZWJBLQRMIAF-AREMUKBSSA-N 481.980 4.492 0 1 JIAF COC(=O)Cn1c(C)c([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21 963180525 LVOHLVBIIJFMBV-VFNWGFHPSA-N 480.870 4.483 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(CCc3ccc(O)cc31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963775543 JWTOQJYJJVAEOU-LJAQVGFWSA-N 482.536 4.348 0 1 JIAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)c1O 1772588518 ADTYLCJZZQKXHZ-OAHLLOKOSA-N 495.951 4.076 0 1 JIAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(C(F)(F)F)c5)ncnc43)C2)n1 1772636961 NIUIIJSQUWNBAO-HDICACEKSA-N 481.482 4.294 0 1 JIAF O=C(O)C[C@@H](Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Cl)cc1 1857567650 KAMSHMVKMNHYHX-HXUWFJFHSA-N 453.930 4.133 0 1 JIAF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)[C@@](C)(COC(C)=O)[C@H]2[C@@H]3C(=O)C[C@@H](C)[C@@H]2[C@@]13C 2356552876 GPLQGWVUGJFPLB-NIADYDMUSA-N 474.594 4.193 0 1 JIAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 2356576271 UVZWDXITDZCRDZ-ICPLQIHGSA-N 450.579 4.496 0 1 JIAF CCOC(=O)C1=C(C)N=C(C[S@@](=O)c2ccccc2)/C(=C(/O)OCC)[C@@H]1c1cccnc1 26376307 CNDMMIGXUBETTC-JWCPDGNKSA-N 454.548 4.071 0 1 JIAF COc1cccc(CN2CC(=O)N3[C@@H](c4cccc(OC)c4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)c1 26772277 WHNOEHMLGKVSNU-NAKRPHOHSA-N 481.552 4.070 0 1 JIAF biogenic CCC1(CC)C(=O)N(C(=O)NCCCCOc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1 27211502 MTLCYACOLIDONK-HSZRJFAPSA-N 454.523 4.307 0 1 JIAF COC(=O)/C(=C1/OC(=O)C(c2ccc(OC)cc2)=C1O)c1cc(Cl)c(OC)c(Cl)c1 40873757 QDZNBMMQDUVSEQ-KNTRCKAVSA-N 451.258 4.421 0 1 JIAF CC[C@H](C)NCc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O 40955232 IUPOUNFOIQBJFD-HNNXBMFYSA-N 466.611 4.399 0 1 JIAF Cc1cccc(CCNC(=O)c2cc(Br)cc(N3CCN(c4ccncc4)CC3)c2)c1 45339305 LQULQHGKCVKMBJ-UHFFFAOYSA-N 479.422 4.452 0 1 JIAF COc1cc2c(cc1N1C[C@@H](C)NC(C)(C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 52637058 KLDVNFOSTFVUQM-QGZVFWFLSA-N 498.674 4.147 0 1 JIAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@@H]4OCCC[C@H]4O)c(C)c3oc2=O)ccc1O 71318254 HCWUUHNLNCCTRP-AMGIVPHBSA-N 479.529 4.444 0 1 JIAF CC[C@H](C)[C@@H](C(=O)OC)N1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O 72137699 IORKIIQWKKANOR-DJJJIMSYSA-N 468.369 4.333 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873435 WHMKUWVXPXONRZ-JCYYIGJDSA-N 476.642 4.108 0 1 JIAF NC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S 103226866 WZWHBMYSRGGRBR-GQEMFKIVSA-N 486.380 4.408 0 1 JIAF O=C(N[C@@H](CCCCN[C@H]1C[C@@H]1c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1 143725602 ZKIYEAILMJBDRZ-PVHODMMVSA-N 455.602 4.417 0 1 JIAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(N(C)C(=O)C3CCOCC3)c2)cc1 144143241 QOLZRZRQMKNHOW-LJQANCHMSA-N 458.562 4.332 0 1 JIAF CCCc1ncc(Cc2ccc3cccc(OCC(=O)NC)c3n2)c2cc(OC)c(OC)cc12 148680215 YBVBMUFXYSAAOU-UHFFFAOYSA-N 459.546 4.468 0 1 JIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(CCO)[nH]c1C(F)(F)F 220792168 QNUXOERFTOPBRY-UHFFFAOYSA-N 454.452 4.050 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)/C=C/SC)[C@@H](C)[C@]21C 257590401 WAJCGTCCWFRXDF-FNWDOYJMSA-N 478.607 4.325 0 1 JIAF endogenous,in-man COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cc(Cl)c(O)c(OC)c1 299880237 LYOOZKPCNXHLBO-VQDJNWPKSA-N 477.941 4.459 0 1 JIAF Cc1ncn(-c2cc(Cl)c(C(=O)N[C@]3(C)CCc4nn5c(C)ccc(O)c5c4C3)c(Cl)c2)n1 473145094 IRUQGJGQVYQAAP-HSZRJFAPSA-N 485.375 4.222 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586938731 XURXQURHIQHMOE-QGZVFWFLSA-N 473.599 4.277 0 1 JIAF CN(C)CCOc1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1 586961211 STHBBKJEHQDSCR-MHZLTWQESA-N 450.402 4.006 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2c1 586967495 ZYBJLAHBDZSYNO-UHFFFAOYSA-N 494.558 4.110 0 1 JIAF O=C(Nc1nc(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cs1)c1cccs1 587019955 UPNTUBYNZMKZBW-UHFFFAOYSA-N 463.338 4.385 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc([C@H](N)N=O)cc4[nH]2)cn3C2CC2)C1 587173139 QUHWZGYJJMZTIH-ODCWNRFASA-N 489.555 4.060 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cccc(C(=O)O)c2[nH]1 587221095 UTEWMDLGMHMLER-GOSISDBHSA-N 453.495 4.351 0 1 JIAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(O)c1 587239965 CRNOFFMZNQXSPP-UHFFFAOYSA-N 456.546 4.257 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587544865 LDHFZQPGZABWFP-HTAPYJJXSA-N 452.260 4.272 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577182 JNCGITAGVUJTKE-RZCJOSFGSA-N 467.518 4.042 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(C)c1ccc(Br)cc12 587685456 RDLOHLYFTDKZQY-LZVRBXCZSA-N 454.137 4.105 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(Cl)ccc12 587697117 LVEVLZNHADBYFJ-CFMSYZGJSA-N 451.723 4.438 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 587740151 WTTIEMWVOHYUSW-GJEGPGMTSA-N 458.100 4.220 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587743747 PNZWOGPKMADNFC-ZAMGYDSWSA-N 490.373 4.284 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587767157 IUQURUJCZGAYNY-XZRIDHLOSA-N 459.359 4.367 0 1 JIAF CCOC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12c1ccsc1CCN2Cc1cccn1C 962398442 NMMOPZJYICBCQQ-AREMUKBSSA-N 476.602 4.005 0 1 JIAF COC(=O)c1ccc2c([C@@H]3c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c[nH]c2c1 962622863 DINUTDOAYGGYSK-GOTSBHOMSA-N 492.528 4.493 0 1 JIAF COc1ccccc1[C@@]1(C[C@@H]2CCC[C@H]2C(=O)O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979548 STGHOXGJFJQXDR-XQZNLBLHSA-N 479.907 4.360 0 1 JIAF CSc1ccc([C@]2(c3ccc(CN4CCN(C)CC4)cc3)NCCc3c(C(=O)O)cccc32)cc1 963124333 PKRWWYPMVGFAGU-LJAQVGFWSA-N 487.669 4.292 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CCCC(=O)O)c1ccccc1F 963142876 MIYVKGSNSFVNJI-AOMKIAJQSA-N 464.515 4.027 0 1 JIAF COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccc(OC)c(OC)c2)cc1 1857588039 FEOYEUYHQSHVNA-ZHACJKMWSA-N 481.574 4.324 0 1 JIAF Cn1ncc2cc(-c3ccc(C4=NC5(CCCC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21 1857638050 CVEGCVNNECJUTJ-HXUWFJFHSA-N 495.627 4.400 0 1 JIAF O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccccc1 1911572870 YQCSCMZQBQTPMH-UHFFFAOYSA-N 483.600 4.453 0 1 JIAF Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 13136729 SGQXKFZQXBHPJR-WIOPSUGQSA-N 479.577 4.383 0 3 JIAF CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C(=O)O)CO1 199229794 PFJXMROQYHTWLP-UHFFFAOYSA-N 469.382 4.187 0 3 JIAF NS(=O)(=O)c1cc(Cl)c(NC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 1658448 IGMGXAZDAFZRLD-UHFFFAOYSA-N 488.205 4.466 0 1 JIAF C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1)c1ccccc1 2498886 RWGKACZXYXFVIS-YJBOKZPZSA-N 493.448 4.278 0 1 JIAF COc1ccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl 28703572 ZFWLXTPDKRBCNN-FQEVSTJZSA-N 490.951 4.220 0 1 JIAF O=C(CN(C1CCCCC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)N[C@@H]1CCCC[C@@H]1C(=O)O 28817903 GYFOQURMMUWBKS-RBUKOAKNSA-N 491.437 4.076 0 1 JIAF C[C@@H](C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1 28824894 HFJZRWCWCVNTKK-UUOWRZLLSA-N 455.558 4.175 0 1 JIAF COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N(C)C)cc3)sc2n1 34631997 PQQWGZZSLXLGEQ-GOSISDBHSA-N 488.635 4.253 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1CNC(=O)CNC(=O)CCCCC1CCCCC1 36190215 DZRVXKRLDRZCHP-QIMVDFBESA-N 476.658 4.354 0 1 JIAF CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 40393355 BMYDCNYUPMEDPJ-HSZRJFAPSA-N 498.455 4.052 0 1 JIAF COc1ccc(N(C(=O)c2ccccc2)[C@H](C(=O)N[C@H](C)CN(C)C)c2ccccc2F)c(OC)c1 40914052 MZAHUXATQGDNPE-BCHFMIIMSA-N 493.579 4.297 0 1 JIAF Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21 43121661 VPYHMFOFGLWNPN-UHFFFAOYSA-N 451.889 4.153 0 1 JIAF CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2NC(=O)c2ccc(F)cc2)C1(C)C)c1ccccc1 43170004 XFMZYCHKCPPZQW-HXUWFJFHSA-N 465.529 4.291 0 1 JIAF C[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCCC1 45187608 FCSVIIYVFJTYBY-OAHLLOKOSA-N 464.393 4.086 0 1 JIAF COC(=O)C1(N2CCC(n3c(N4CCN(C)CC4)nc4ccccc43)CC2)CCCCCCC1 66100375 JEJYQYUPGBHILH-UHFFFAOYSA-N 467.658 4.081 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)C[C@H]1[C@@H]3CC[C@H]4[C@@H](CN5C[C@@H](C)CC[C@@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12 70454888 JIOMVOSJPWJUQT-KHMMYLEXSA-N 473.698 4.249 0 1 JIAF biogenic,in-vitro CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1 72116926 FKMNVNLDVKVREQ-JOCHJYFZSA-N 460.603 4.449 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1cccc(F)c1)C2 72125066 HWZSDECUKARGIQ-FRIZHTMISA-N 466.460 4.197 0 1 JIAF COc1cc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82185443 SEYSBRXNKCEJLK-HXUWFJFHSA-N 476.556 4.443 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CCCC2)C1 95665982 OQXDBQYKZPRQPD-RUZDIDTESA-N 491.607 4.145 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C 95692017 SWHZQECMUFTZAT-WZOHSFFVSA-N 467.610 4.155 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2ncc(C3=CCCC3)cc2C1=O 95733586 SHPIGGYHGMASQB-YTZAWJCFSA-N 496.583 4.172 0 1 JIAF COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1 95926975 REABQUTVMLGFSR-UHFFFAOYSA-N 471.542 4.265 0 1 JIAF Cc1cc(NS(=O)(=O)Cc2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1 103248942 AHSRQPISLJBYRW-UHFFFAOYSA-N 454.335 4.413 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)[C@H]1CC[C@H](C2)N1 113225673 JSKSHENVZVESEE-NVXWUHKLSA-N 451.452 4.154 0 1 JIAF Cn1ncc(Br)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl 116445720 CISPGQALPDRSRW-LBPRGKRZSA-N 471.783 4.003 0 1 JIAF O=C(Cn1ccc2ccc(Cl)nc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143670793 CXOBEUJYMZUTEP-UHFFFAOYSA-N 477.981 4.038 0 1 JIAF COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccc(NCC(=O)O)n2)cc1 198842766 RZPDXZZYHKBGNL-UHFFFAOYSA-N 497.617 4.275 0 1 JIAF C/C(N)=N/C(=N\S(=O)(=O)c1ccccc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 213652153 YBHCEYFNGPBHFI-QFIPXVFZSA-N 479.993 4.266 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)F)CC1 224373493 BTIKONGEDVWSJP-UHFFFAOYSA-N 495.573 4.110 0 1 JIAF CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C/C=C/[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 299817979 BETWJVSOUGHVOY-IHTPZWKDSA-N 452.591 4.489 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 299888076 ZVVFFYJLTRWMIG-LGTGVMGWSA-N 498.664 4.261 0 1 JIAF COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1 473247092 AENWLGXTORARIE-UHFFFAOYSA-N 452.986 4.229 0 1 JIAF Nc1cc(Cl)ccc1NC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1 584904773 DIJKNPFEDYLJPV-UHFFFAOYSA-N 460.899 4.065 0 1 JIAF in-vitro CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(Br)c(F)c4[nH]3)c2)o1 586923249 HJVKQRUPEBAHGW-UHFFFAOYSA-N 465.304 4.051 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(Cc3csc(NC(=O)c4cccs4)n3)nc2c1 587018891 BEDVUUXWTIKSRL-UHFFFAOYSA-N 477.365 4.473 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4ccccc4Cl)[nH]c3c2)cc1 587058989 KNYOQJRJTKLBNZ-IBGZPJMESA-N 456.955 4.268 0 1 JIAF FC(F)(F)c1nn(CCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1Br 587119595 YSMUDTYZVKEPMX-UHFFFAOYSA-N 463.567 4.197 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCc3ccccc3F)nc1-2 587150885 UPGXRWSQAXWFAT-UHFFFAOYSA-N 482.498 4.410 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(OC)c4[nH]2)cn3C2CC2)CC1 587171716 ARNSJALIBLDGHN-UHFFFAOYSA-N 461.541 4.169 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330228 GCYFOOFRWZVEGG-WIOPSUGQSA-N 470.399 4.196 0 1 JIAF CS(=O)(=O)c1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587361193 SCSQDNQNZHRETK-UKILVPOCSA-N 484.501 4.054 0 1 JIAF CN1C(=O)CS/C1=C/[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587372521 JIJGRXXTDVVRBH-DYAVSCEISA-N 451.475 4.425 0 1 JIAF COc1cc2c3c(c1)O[C@@](CCCCC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587433013 OLQJVUYBSRHBIJ-DZQNVJDRSA-N 461.555 4.028 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545059 GHYZSJDBOGILQS-SQJMNOBHSA-N 466.873 4.425 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCOCC2)(c2ccc(Br)cc2)N1 587676766 GFZZDZOVCQQDHC-QKKBWIMNSA-N 498.234 4.461 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(F)c(Br)cc12 587728696 FXJPGGIWJLZLEK-SKLCBMLGSA-N 458.100 4.220 0 1 JIAF COc1ccc(OC)c(NC(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587742711 LZZYKMQWKIENJK-XUSGNXJCSA-N 451.336 4.384 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587791931 JZJMAWOMJCDHLT-GTJPDFRWSA-N 452.320 4.464 0 1 JIAF CCOC(=O)c1ccc(N[C@H]2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653817031 WVGQAEPMWWIUMH-NRFANRHFSA-N 453.546 4.483 0 1 JIAF CCOc1cc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)c(OCC)cc1OC 685935565 DWJHDJUITMDDQG-UHFFFAOYSA-N 460.479 4.300 0 1 JIAF biogenic,in-vitro O=C(O)[C@H]1Cc2cnccc2[C@@H](c2cnco2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962403969 MEMWDFUORVGUNI-NOZRDPDXSA-N 467.481 4.419 0 1 JIAF COc1ccc2c(c1OC)[C@](CCC(=O)O)(c1ccc(I)cc1)N(C)[C@H](C)C2 962635976 XIIRKQYAOKJUMJ-PEBXRYMYSA-N 495.357 4.293 0 1 JIAF CCC(CC)[C@@]1(c2c[nH]c(C(=O)NCc3cccnc3)c2)c2ccsc2CCN1C(N)=O 962721522 ZTENKQFIESZCSN-XMMPIXPASA-N 451.596 4.018 0 1 JIAF COc1cccc([C@H]2NC(=O)N(C)C3=C2[C@@]2(CC(C)(C)C3)NCCc3c(C(=O)O)cccc32)c1 963127954 YUNDVLNTUOPQIQ-KCWPFWIISA-N 461.562 4.205 0 1 JIAF C[C@]1(CCCOc2ccccc2C(N)=O)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188335 MHCZAEORABAYQJ-YCRPNKLZSA-N 470.875 4.131 0 1 JIAF CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)NCCCNC(=N)N)c2)cc(C(C)(C)C)c1 1772602150 IBAPTCZWFBYQBU-UHFFFAOYSA-N 451.615 4.137 0 1 JIAF C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCC1CCOCC1 1772610641 NPGGQYKPWKEPMR-FENCIZKFSA-N 460.666 4.048 0 1 JIAF Cn1cc(-c2ccc3nc(NC(=O)c4cc(C(C)(C)C)ncn4)cn3n2)c(-c2ccc(F)cc2)n1 1772612543 DAPGZSVKYACTNK-UHFFFAOYSA-N 470.512 4.276 0 1 JIAF COc1cc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)cc(=O)c2c(OC)c1OC 1857562561 QRUUGAFYUHGAHC-UHFFFAOYSA-N 475.453 4.467 0 1 JIAF O=C(Nc1ccc(CO)cc1)c1cc(Br)cn1Cc1csc(N2CCCCC2)n1 1857566400 LKZHACXMWRWPTO-UHFFFAOYSA-N 475.412 4.490 0 1 JIAF COc1ncc(Cc2c(C)noc2C)c2c1C[C@]1(c3ccc(F)cc3F)NC(=N)SC[C@@H]1C2 1857580724 WDOXRAVWGMXDFC-OWJWWREXSA-N 470.545 4.446 0 1 JIAF COc1ccc(N2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)nc1 1857610190 XSCWIDJSNLGBKW-UHFFFAOYSA-N 479.968 4.402 0 1 JIAF CCN(CC)c1nc2c(C(=O)OC)c(O)c(I)c(-n3cccc3)c2s1 1857644153 HSVZRDXYFWHZLI-UHFFFAOYSA-N 471.320 4.030 0 1 JIAF CCCC[C@H](O)[C@@H](O)C=CC(Cc1cccc(O)c1)=C(CCCCCCCC(=O)O)C[C@H](O)CO 2356777790 DIBCPXPVQYYRGQ-QKDODKLFSA-N 492.653 4.258 0 1 JIAF COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCCC[C@@H]2C)n1 4102029 MMMYILSKKOGDDD-HNNXBMFYSA-N 485.528 4.126 0 3 JIAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4080878 SKURSFZNKHVXAF-XNMGPUDCSA-N 489.572 4.057 0 1 JIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4295984 URDCRUHPLLSNRI-XANCMCCPSA-N 452.913 4.291 0 1 JIAF CC1(C)C[C@@H](C(=O)N2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)CCO1 12030539 BKYYMMLEPAZSDU-QFIPXVFZSA-N 479.621 4.051 0 1 JIAF O=C(O)CCCCCc1c(C(=O)O)n(Cc2cc3c(cc2Cl)OCO3)c2ccccc2c1=O 29308072 TTZUQYCAPTVVPA-UHFFFAOYSA-N 471.893 4.318 0 1 JIAF O=C(NCC1(O)CCCCC1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 35952868 SKMQRGIRPXXWFQ-UHFFFAOYSA-N 478.559 4.455 0 1 JIAF Cc1c2cnn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 36118414 QUQFBXCIZOOBOO-ZMPRRUGASA-N 455.002 4.457 0 1 JIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@@H]1O 36355787 FLELEIOOVUJAPQ-NJPGLGDCSA-N 484.666 4.348 0 1 JIAF biogenic CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccc(C)n2)CC1 40872755 VQUCNBYMIUBVIM-UHFFFAOYSA-N 484.449 4.200 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@@]4(C)CC[C@H](NC(=O)OC)C4)nc3cc2Cl)CC1 40874989 CDOAKUQOANRBJU-QKKBWIMNSA-N 452.024 4.118 0 1 JIAF CN1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccc(I)cc23)CC1 64448676 GJMACJHAXLCZFU-UHFFFAOYSA-N 464.738 4.307 0 1 JIAF O[C@H](CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccc(F)cc1 64539614 IRRIBWMUPMJWTM-OAQYLSRUSA-N 478.593 4.496 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(C)(C)N(C)C)cs1 82069274 YEFRQMWZSXLYSR-NRFANRHFSA-N 495.645 4.433 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)NCc2cccc(OC(F)(F)F)c2)cs1 82073803 PREMARJYTJPDCE-UHFFFAOYSA-N 493.507 4.496 0 1 JIAF CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3F)CC1)c1ccc(Cl)cc1 95579720 IHENXLOGIPZEHH-AHRSYUTCSA-N 459.997 4.078 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95679470 SHLMCYSCOREIGE-UDCNLSRBSA-N 497.611 4.180 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C 95687837 OEGTZHWOVDDVPR-UNVFRBQDSA-N 479.621 4.041 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95691720 CVHVMLMNHJNHLJ-PBDKAQRYSA-N 493.648 4.084 0 1 JIAF C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95899539 SOHVPPIHHSDNMV-YFTGCYBESA-N 493.604 4.013 0 1 JIAF COc1cc(Cl)ccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)C4)nc12 96169834 XEMUMTUWTNKTGR-UHFFFAOYSA-N 490.995 4.248 0 1 JIAF COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3o/c(=C\c4ccc(Cl)cc4)c(=O)n32)cc1 103167323 FVQNDULLVZPPPE-QKSFETHESA-N 499.954 4.067 0 1 JIAF CCOC(=O)[C@H]1[C@H](c2ccc(F)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291264 ODLUKORLPUOBGR-QLVMHMETSA-N 470.346 4.026 0 1 JIAF CCN1CCN(/C=C2\N=C3CN=C(c4ccccc4Cl)c4cc(Cl)ccc4N3C2=O)CC1 169319689 HSAAYEPHEDFESB-HKWRFOASSA-N 468.388 4.068 0 1 JIAF CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc4ccccc24)CC3)n1 169702277 BRNVYLKWNJBOAJ-UHFFFAOYSA-N 478.604 4.221 0 1 JIAF CC(C)N1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1CC21CCC(OC(F)F)CC1 201270573 LRWYFNXNIGNUBD-RIIRKCAYSA-N 472.511 4.373 0 1 JIAF Cc1ncc([C@H](CNC(=O)c2cccc(Cl)c2Cl)N2CC(F)(F)C(F)(F)C2)cn1 217087085 GIZNNAFXEWWKND-AWEZNQCLSA-N 451.251 4.149 0 1 JIAF CO[C@H]1C[C@@H]2[C@@]3(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@]3(C=C12)CCC(C)(C)C3 238738870 UQVLLEZGLIILLO-IBPNHHRQSA-N 490.725 4.463 0 1 JIAF O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 261086461 CQUFCEROSHHDTD-PMVMPFDFSA-N 454.611 4.483 0 1 JIAF Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2)n[nH]1 261141611 NDZGUCCWZFMVIO-UHFFFAOYSA-N 467.883 4.468 0 1 JIAF CCN(CC)CC(=O)N[C@@H]1C[C@@]2(N3CCN(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 299845307 YSVMKJGAOBJJRH-WUWGLDPXSA-N 488.720 4.181 0 1 JIAF COC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2c1 586969261 UUZHHHHBPHVREQ-GASCZTMLSA-N 463.563 4.199 0 1 JIAF Clc1c(Br)cnc2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc12 586969922 QMOZZFJZEQMBOW-UHFFFAOYSA-N 466.704 4.445 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4cccc5c4c(c3[C@H]2[C@H]1C(=O)O)-c1ccccc1C5=O 587105026 LRDZGMDZQLTUBW-DPOVEGGPSA-N 456.498 4.406 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N(C)C)[nH]c3cccc(I)c13)O2 587387955 XMYVAJIZLWEDRH-MRXNPFEDSA-N 461.303 4.436 0 1 JIAF COC(=O)[C@@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538829 GURDOJXMTTVJRY-GCJKJVERSA-N 455.260 4.185 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579690 FOAIOHLNBPPECB-ATIYNZHBSA-N 456.454 4.136 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C\C(=O)n1nc(-c3ccccc3)c3cc(F)c(F)cc3c1=O)N2 587656907 LCKBQLNVDGGUGV-VCHYOVAHSA-N 478.480 4.357 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587732461 NEGGYGGKPUEEFX-QKVFXAPYSA-N 452.295 4.027 0 1 JIAF CCn1cc(I)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587733124 NSUMBWSFXNBRSC-FVMDXXJSSA-N 478.147 4.207 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(I)ccnc2F)N1 587737872 HXXJMFHFKJMCTG-JKYUHCHBSA-N 465.079 4.351 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N1 587838648 CWUVZXONRDSRNL-ZDUSSCGKSA-N 487.822 4.456 0 1 JIAF COC(=O)c1cn2c(C)c([C@]3(C)N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)sc2n1 963185683 PTPYETXHWOSNED-BFUOFWGJSA-N 487.887 4.025 0 1 JIAF COc1cc2c(cc1OC)[C@](C)(CC1(C(=O)O)CCC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796408 PPRSVEHASBZFHJ-MHZLTWQESA-N 490.556 4.313 0 1 JIAF N=C(N)c1ccc(COc2ccc3cc(C[C@H](NC(=O)c4ccc(F)cc4)C(=O)O)ccc3c2)cc1 1772605296 RFRLMMNDYKLAEN-VWLOTQADSA-N 485.515 4.268 0 1 JIAF COc1cc(-c2ocnc2C(=O)Nc2cnn(CCn3c(C)nc4ccccc43)c2)ccc1C 1772614636 BMSARKHZDLDHKH-UHFFFAOYSA-N 456.506 4.466 0 1 JIAF O=C(/C=C/c1cnccc1-c1cnn(Cc2ccccc2)c1)Nc1ccc(CN2CCOCC2)cc1 1772638732 YSULJPQXWIYNMJ-DHZHZOJOSA-N 479.584 4.478 0 1 JIAF N=c1[nH]c(=N)c2cc(NCc3ccc(CCNC(=O)c4ccc5ccccc5c4)cc3)ccc2[nH]1 1857640440 LRPYJQVTZQEERT-UHFFFAOYSA-N 462.557 4.193 0 1 JIAF C[C@H]1C[C@H](C(C)(C)O)O[C@H]1[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356798089 OVTYCQOQLGRWKT-ZIJUOZOFSA-N 490.725 4.293 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153963 TYXMSELDBLVYGO-QOAWAWRESA-N 471.557 4.067 0 1 JIAF O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3)Nc1ccc(F)cc1F 8593501 QCTLXUUOQGIESM-UHFFFAOYSA-N 467.497 4.010 0 1 JIAF CC[C@H](C(=O)Nc1ccccc1C(=O)OC)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C 8611443 HPNJXRHAMKGMHK-JOCHJYFZSA-N 458.518 4.180 0 1 JIAF COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2cc1OC 11756837 HACJZPRDPDFNEL-UHFFFAOYSA-N 477.955 4.301 0 1 JIAF CS(=O)(=O)c1ccc(-c2cc(C(=O)CCCO[N+](=O)[O-])nn2-c2ccc(C(F)(F)F)cc2)cc1 13560533 UPFLWXDFOORXEJ-UHFFFAOYSA-N 497.451 4.133 0 1 JIAF COCC(=O)N1CCc2nc(-c3ccc(OC)cc3C)c3c(c2C1)CO[C@@H](c1ccccc1)C3 13817429 XBPXMNTZWNOLHD-AREMUKBSSA-N 458.558 4.411 0 1 JIAF C=COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C 27518629 VNPVXPGMBNRKEU-DEOSSOPVSA-N 478.618 4.213 0 1 JIAF C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCN(C)C)C(=O)Cc1ccccc1 28707772 PYPFATXWJIPBRX-HXUWFJFHSA-N 472.564 4.219 0 1 JIAF O=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)cc2)C1)c1ccc(Cl)c(Cl)c1 34310736 DPNJNFFAQJQRRQ-IBGZPJMESA-N 462.421 4.171 0 1 JIAF CC[C@@H](c1nc2c(C)nsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 35836804 QIBMSVGGTFHTPJ-QFIPXVFZSA-N 489.645 4.460 0 1 JIAF Cc1c2c(O)nn(CCN3CCC(Cc4ccccc4)CC3)c(=O)c2c(C)n1-c1ccccc1 72116677 PDPHTWKHCJEHPC-UHFFFAOYSA-N 456.590 4.464 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 82195016 CHTKCUSVOJRYFS-QRFRQXIXSA-N 491.654 4.108 0 1 JIAF C[C@@H](c1ccc(-c2ccnc(=O)[nH]2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O 96178412 JQMCCOTWTWDAIJ-SSOJOUAXSA-N 451.498 4.147 0 1 JIAF CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1C=C[C@H]2CC1 100893718 QBHFRMUIKMAWPD-RPYYAKAJSA-N 481.556 4.151 0 1 JIAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(F)c(C(F)(F)F)c3)cc2N1 116257424 ODOWXUUIDMYMAO-QFIPXVFZSA-N 458.367 4.029 0 1 JIAF COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O 141099035 QJQMEUAVQLMKRZ-REIYTJMXSA-N 493.574 4.185 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696112 GAEYDCLJIYMQRU-DHIUTWEWSA-N 478.570 4.334 0 1 JIAF CC[C@@H](O)[C@@](CC)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21 208172291 ASILSYVNRKIGPS-WOJBJXKFSA-N 473.492 4.490 0 1 JIAF COC(=O)/C=C/C=C/C=C\C=C/C(=O)O[C@@H]1CC[C@@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC 238737859 NWHKXUNHXNCFFG-ZNSQJVAYSA-N 472.578 4.004 0 1 JIAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586921531 BPUBBESHZFEYDQ-UHFFFAOYSA-N 475.979 4.478 0 1 JIAF COC(=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1OC 587156981 FSSOORSUQRMVAK-UHFFFAOYSA-N 475.274 4.095 0 1 JIAF CCOC(=O)C[C@]1(CNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339837 SYEKGSFCDVARLU-SQJMNOBHSA-N 473.497 4.107 0 1 JIAF NC(=O)c1ccccc1OCc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1 587579799 QJFFPBDYXVMNLA-WIOPSUGQSA-N 457.438 4.366 0 1 JIAF CCOc1ccc(-c2nn(-c3nc(-c4cccnc4)no3)c(=O)c3ccccc23)cc1OCC 587670369 VUKNUSJTQQLDRJ-UHFFFAOYSA-N 455.474 4.295 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCNCC2)(c2ccc(Br)cc2)N1 587675678 ANVKTNNEMNJDRO-QKKBWIMNSA-N 497.250 4.034 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587795702 RIBDNTRGJYNLLQ-VERVWZFWSA-N 482.346 4.473 0 1 JIAF CN[C@H](C)C(=O)Nc1cc(-c2nccc3cccc(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772631598 HVRRDINATPKWHX-OAHLLOKOSA-N 474.952 4.452 0 1 JIAF C[C@H]1C[N@@]1P1([N@]2C[C@@H]2C)=N[P@@]([N@]2C[C@@H]2C)([N@]2C[C@H]2C)=N[P@@]([N@]2C[C@@H]2C)([N@@]2C[C@H]2C)=N1 1857624183 NGZPBOGBIKWFQY-SZROYOMCSA-N 471.471 4.063 0 1 JIAF CC1=C[C@H](CN2CCN(c3cnccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 2356302516 XILTUSSPYZQMLW-RBZQAINGSA-N 473.625 4.141 0 1 JIAF C[C@@]1(CO)[C@H]2Cc3sc(=NCc4ccccc4)[nH]c3[C@H](CC(=O)NC3CCCC3)[C@@]2(C)CC[C@H]1O 2356304664 XOSOURYIWSDYCN-OUFOVPOWSA-N 497.705 4.042 0 1 JIAF CC=C(C)C(=O)O[C@H](C=C(C)C)C[C@H](C)[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C[C@H]1OC(C)=O 2356506265 HIOQBMNUCHNSHW-BYXBXBCTSA-N 478.582 4.228 0 1 JIAF CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccccc4F)o3)C[C@@H]2C(C)C)CC1 2356532770 XJPRCUWZXRDWKK-QNWVGRARSA-N 454.590 4.437 0 1 JIAF CC(C)CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C1=CC(=O)OC1 2356711052 GVQQCRZMVMBKCE-LZIKJZCHSA-N 474.638 4.172 0 1 JIAF COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]2[C@]23C=CC(C)(C)O[C@]12c1ccccc1N(C)C3=O 2356759761 VSELBETVYPLSQS-KXLSXUBNSA-N 457.482 4.297 0 1 JIAF CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)O[C@H](C)[C@@H]1OC(=O)[C@@H](C)CC 2356800746 REHSNQDRMFVVHM-PSNYSBIKSA-N 489.609 4.207 0 1 JIAF COc1cc(-c2cnc3c(NC=O)cc(-c4cccc(NC(C)=O)c4)cn23)cc(OC)c1OC 61926661 OTFHCHAOKVGXDR-UHFFFAOYSA-N 460.490 4.221 0 3 JIAF O=C(NCc1ccccc1)[C@@H](c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 95567287 LCQIUVJNDAFOCX-VSGBNLITSA-N 483.612 4.034 0 3 JIAF Cc1cc(NC(=O)C2=CC3=N[C@@H](c4ccc(Cl)c(Cl)c4)C[C@H](C(F)(F)F)N3N2)no1 100445301 GXVBZFUYFUYVNP-TZMCWYRMSA-N 460.243 4.407 0 3 JIAF COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)Cn3cncn3)o2)ccc1-c1cnco1 3594920 VCWCPYKAUQCXAN-UHFFFAOYSA-N 471.477 4.003 0 1 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(C(C)C)cc1 4044496 JWIBZNDVVFULHB-OOGFAMDPSA-N 451.611 4.491 0 1 JIAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4048919 IVVREXZPKNBEPW-IRLDBZIGSA-N 474.374 4.282 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4051230 MDCALLQCTVRJPI-KWOQKUFVSA-N 479.577 4.303 0 1 JIAF CCCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OC)cc2)c(F)c1 13526714 AHRORBZPGUSFAN-UHFFFAOYSA-N 485.459 4.311 0 1 JIAF Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C(=O)O)c23)cc1 13776620 UFXONESIAYBMHL-UHFFFAOYSA-N 481.512 4.202 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1cn(C)c2ccccc12 20154128 BJPLKBJFLQCIMF-WDYNHAJCSA-N 492.623 4.433 0 1 JIAF CCC(=O)N(c1ccccc1)C1(COC)CCN(CCOc2ccc3ccc(=O)oc3c2)CC1 27901388 AWEJUSDMBVWBHB-UHFFFAOYSA-N 464.562 4.096 0 1 JIAF CC(C)NCCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28132421 UICMGYPFRIZNED-XMMPIXPASA-N 467.610 4.214 0 1 JIAF COc1cnc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1 28530111 MMXSCACHGJJWPP-UHFFFAOYSA-N 487.988 4.319 0 1 JIAF COCCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951762 BLXZMOITRCHHRV-UHFFFAOYSA-N 498.486 4.034 0 1 JIAF O=C(c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1)N1CCOCC1 35974610 BMKALYOYIWENJD-QFIPXVFZSA-N 483.572 4.355 0 1 JIAF Cc1c2cnn(CC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 36118406 QUQFBXCIZOOBOO-PONJGIIJSA-N 455.002 4.457 0 1 JIAF COc1ccc(CCN(C[C@H](O)COc2ccc3c(c2)CCCN3)C(=O)OC(C)(C)C)cc1OC 40846554 OEWNDQIJTAOSSM-NRFANRHFSA-N 486.609 4.281 0 1 JIAF COc1cccc([C@]2(O)c3ccc(C(=O)N4CCN(C)CC4)cc3Oc3ccc(Cl)cc32)c1 45366507 ZBOBWHULFVRLLV-SANMLTNESA-N 464.949 4.126 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)NC2CCN(Cc3ccccc3)CC2)co1 82073101 LWTLFBMHEFODOR-RUZDIDTESA-N 472.589 4.035 0 1 JIAF CCCCOC(=O)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074551 PCRZBHRDLCNUGX-OAQYLSRUSA-N 496.585 4.012 0 1 JIAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCCCOC(C)C)c2cc1OC 82129475 FDBROWVMIOSQKP-OAQYLSRUSA-N 454.571 4.044 0 1 JIAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82143268 MHVLYXLDPLISQP-UHFFFAOYSA-N 468.554 4.411 0 1 JIAF O=C(CCC(=O)N1C=CC=CC=C1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 82157940 JTJQVZLHHLYEPW-UHFFFAOYSA-N 451.482 4.082 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(OCC)cc1 82197747 OXTAXFCWDXUVJU-WHLYZIGTSA-N 478.633 4.329 0 1 JIAF CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1CCCCCC1 84586884 DFUDUOPNHOXDIK-UHFFFAOYSA-N 483.034 4.363 0 1 JIAF Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cn([C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)nn1 96904699 HHUXJCYWRYEQTC-KZUVIYQESA-N 495.583 4.114 0 1 JIAF COc1ccc([C@@H](NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1 103233844 IKDDRIXZIKQZEH-JOCHJYFZSA-N 465.989 4.429 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)CN1CCC[C@H]1C2 113186874 CHMUYYMSJMHMJC-KRWDZBQOSA-N 465.479 4.326 0 1 JIAF Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(C4(O)CCOCC4)ccc3Cl)nnc12 145745783 BNRORXHCFJJHRV-UHFFFAOYSA-N 463.847 4.318 0 1 JIAF CC(C)CN(Cc1ccc(NC2CCN(C(=O)N(C)C)CC2)cc1)S(=O)(=O)Cc1ccccc1 147289695 IYGGITOEVDRTKD-UHFFFAOYSA-N 486.682 4.233 0 1 JIAF CCN(CC)CCCN1C(=O)[C@H](CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169319122 YNLFAWFVEUHUFQ-AREMUKBSSA-N 476.665 4.166 0 1 JIAF CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@@H](c2c(O)c([C@]3(O)CCC(=O)C[C@@H]3O)cn(C)c2=O)CC[C@@H]1C 169355074 CYNJYGDSSURTLH-IEISMOOZSA-N 489.653 4.267 0 1 JIAF NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc4c(c3)OCO4)n21 207225376 XSIPCMUZGAGULD-HNNXBMFYSA-N 459.424 4.083 0 1 JIAF CC(C)(C)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 220753597 QKHWTRQARIBWRB-UHFFFAOYSA-N 467.591 4.049 0 1 JIAF COc1ccc(/C=C/c2n[nH]c(/C=C/c3ccc(OC)c(OC)c3)c2/C=C\C(N)=O)cc1OC 377811551 PVXGEXLJWWICPC-UJFMWHDQSA-N 461.518 4.283 0 1 JIAF O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3nccs3)cc2)CC1 473115609 ULMWPPWTYJYKFS-UHFFFAOYSA-N 456.365 4.171 0 1 JIAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586951792 ZTJIVKPHHBMBEE-UHFFFAOYSA-N 455.281 4.148 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(F)c(N)c(F)c3)nc1-2 587135102 SZNVDMROMGFGRI-UHFFFAOYSA-N 487.449 4.013 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(=O)O)cc4[nH]2)cn3C2CC2)C1 587172312 FRSOXKWLWRYMGZ-HNNXBMFYSA-N 475.524 4.035 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 587184430 SPERVJNXGCRZPI-JTQLQIEISA-N 478.078 4.451 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587346658 SGZKSZIROWJXBR-HEKZAOSPSA-N 485.508 4.059 0 1 JIAF COc1cc2c3c(c1)O[C@@](/C=C/N(C)C)(c1cc4c(cc1Br)OCCCO4)[C@@H](C2)C3=O 587416547 CSMRHGDGFJPMCV-YYVIFENNSA-N 486.362 4.337 0 1 JIAF Cc1nc(O)c(I)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567589 FCOCCGAILJHEAM-DYESRHJHSA-N 489.265 4.283 0 1 JIAF CN(C)/C=C1/CCN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584062 VQGVFXRSFNAGMR-AZGTXSFQSA-N 466.534 4.179 0 1 JIAF C=CN1CCCC[C@H]([C@]2(c3cccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587594158 LPYRXDKKBSUMIN-OSADXMDESA-N 456.498 4.417 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4c(c3)CCO4)c(=O)c3ccccc23)c(O)c1 587664232 CPNWSKIWIONHSQ-UHFFFAOYSA-N 455.514 4.239 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(C(=O)O)=C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587731049 JVGYIWBVPBADAX-AMXDTQDGSA-N 477.305 4.433 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(O)ccc(N)c12 587747038 OSRWEHALWDEYBO-QVQLBTGDSA-N 453.311 4.247 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3(CCNCC3)Oc3cn(C(C)(C)C)nc32)N1 587759093 KGMWRCLXXDDSID-PSLXWICFSA-N 477.422 4.222 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587773066 IXROMMFTAFQXJM-IZKVBKOJSA-N 497.405 4.279 0 1 JIAF COc1ccc(OC)c([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587808838 QWHLEVYYTCPMHM-GTJPDFRWSA-N 452.320 4.248 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 587864072 WRFAHARRNUCKMI-UHFFFAOYSA-N 493.507 4.319 0 1 JIAF CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1 653708011 HWHNITBPQIFDQC-RUCARUNLSA-N 490.011 4.437 0 1 JIAF Clc1ccc2c(N3CCN(Cc4cn(-c5ccc(Br)cc5)nn4)CC3)noc2c1 653708514 UNUUXVINPIBWDL-UHFFFAOYSA-N 473.762 4.147 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CC(=O)C(=O)O)c1ccccc1 961778825 SWCMQSYXBRPWMH-SANMLTNESA-N 450.535 4.125 0 1 JIAF COc1ccc([C@@]2(c3cccc(C)n3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962698650 NMQIVFLKKPJMBV-YADARESESA-N 490.453 4.456 0 1 JIAF COc1cc(C(=O)N2CC(C)(C)OC[C@H]2CO)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772589813 UZFYJBNAWVIPQP-IEBWSBKVSA-N 491.947 4.224 0 1 JIAF CCOC(=O)CCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 1857537302 QMZXSCSGCDRNOZ-UHFFFAOYSA-N 466.554 4.271 0 1 JIAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3[C@H]2CO)CCc2cc(O)ccc2-4)cc(OC)c1O 1857541917 VPTSIGLOHGXNBE-DWXRJYCRSA-N 450.487 4.099 0 1 JIAF CNCC(=O)Nc1ccc(-c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)cc1 1857580308 ZYWTZQGLBCXAEK-UHFFFAOYSA-N 450.926 4.497 0 1 JIAF CC=C1[C@H]2C=C(C)C[C@@]1(N[C@@H]1OCC3=C4CC(C)(C)C[C@@H]4[C@H](C)[C@H](O)C[C@@]31O)c1ccc(O)nc1C2 2356722890 SJYVGYLWIJIYHJ-NVICLCTASA-N 492.660 4.262 0 1 JIAF CC1(C)C[C@H](O)[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5C[C@H](O)[C@]43C)[C@@H]2C1 2356779011 JGMQCDPAOXLHEF-IOBXNBADSA-N 490.725 4.054 0 1 JIAF c1ccc(OCc2cn([C@@H]3CO[C@@H]4[C@@H](NCc5ccc(-c6ccccc6)cc5)CO[C@@H]43)nn2)cc1 2356848276 PDEZKRBVJDYLOX-KUXCXQDQSA-N 468.557 4.021 0 1 JIAF CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 198920545 LWRDRNXFUMPXGR-VXKWHMMOSA-N 490.431 4.445 0 3 JIAF CC[C@@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(OC)c(OC)cc1Br 773544 BVGWAEGDYIMZQV-CQSZACIVSA-N 493.329 4.428 0 1 JIAF COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1 776621 DTDGAWWBNPAZIC-UPVQGACJSA-N 466.578 4.255 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1Br 788377 TUDXHXMDDLVGQP-GHUBRVRDSA-N 471.395 4.218 0 1 JIAF COc1ccc(S(=O)(=O)NCCS[C@H]2c3ccccc3COc3ccc(C(=O)O)cc32)cc1 2022168 HBZSPSAQZLOZBX-QHCPKHFHSA-N 485.583 4.087 0 1 JIAF COc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@@H]4C3=O)ccc2Cl)c(OC)c1 9490084 PUWSVHMSYAISAB-FKULMGGCSA-N 454.910 4.145 0 1 JIAF COc1ccccc1N1CCN(CCCCC(=O)N[C@@H]2CCCc3cccc(OC)c32)CC1 13586525 BUMLEIQSRWKWTF-JOCHJYFZSA-N 451.611 4.190 0 1 JIAF CC(C)CN1CC(=O)N2[C@@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15956352 XFPMHMVBFIZTRX-OFNKIYASSA-N 466.379 4.271 0 1 JIAF biogenic CC(=O)c1ccc(CN2CCC(NC(=O)c3cc(Cl)ccc3NCc3c[nH]cn3)CC2)cc1 28526896 SKAZPBWHNNXIKX-UHFFFAOYSA-N 465.985 4.272 0 1 JIAF Cc1cc(SC[C@@H](COc2ccc(C(F)(F)F)cc2)OCC(=O)O)ccc1OCC(=O)O 28704671 ZSZUYRXDNLQVAN-MRXNPFEDSA-N 474.453 4.118 0 1 JIAF CN(CCCc1ccc(F)cc1)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(-c2nnnn2C)c1 29039113 ADGPNLCKGSWYFU-XUZZJYLKSA-N 479.604 4.261 0 1 JIAF CCO/C(O)=C1\C(COCCN)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(C(F)(F)F)c1Cl 29410095 YMFKIESLDFPEBQ-HNOLQLOCSA-N 476.879 4.125 0 1 JIAF CCOC(=O)Cc1csc(NS(=O)(=O)c2cc(-c3nc4ccccc4s3)cs2)n1 35998674 QJBNNBJQOAMNPT-UHFFFAOYSA-N 465.603 4.388 0 1 JIAF O=S(=O)(CC(F)(F)F)NCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2 72122899 LSOXJBOIOVVGQF-UHFFFAOYSA-N 451.511 4.112 0 1 JIAF COc1cccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)c1 72175770 AJJWUOIBOYHNPE-HOYKHHGWSA-N 456.546 4.271 0 1 JIAF CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1 72180899 QFGPLNAQFOAOAP-UHFFFAOYSA-N 460.874 4.442 0 1 JIAF O=S(=O)(c1cnc2ccccc2c1)N1CCC(CN2CCN(c3ccc(Cl)cc3)CC2)CC1 73274263 OULVLWQWQHZSMU-UHFFFAOYSA-N 485.053 4.111 0 1 JIAF CC1(C)C[C@H](NCCc2ccccc2F)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 82177835 YEMURKIYYPHFQI-QHCPKHFHSA-N 467.585 4.003 0 1 JIAF CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2NC(=O)C2(C(F)(F)F)CC2)C1(C)C)c1ccccc1 84711574 NORZHYUPBXCJOJ-MRXNPFEDSA-N 479.503 4.181 0 1 JIAF COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)CC4)cc(OC)c1O 85567630 QEZLQXGBAYQURI-MYUZEXMDSA-N 476.525 4.197 0 1 JIAF biogenic,in-vitro CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(OC4CCN(C)CC4)c3C2)c1 95559875 YNSNONPSWODZFE-UHFFFAOYSA-N 472.593 4.164 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H]1C 95689590 PRIYVIVOOHHDTI-UNVFRBQDSA-N 497.636 4.164 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95699587 NBDIGSALJWDELS-MHPIHPPYSA-N 467.585 4.140 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95875432 QUFWUTYVRFBXJH-QKDODKLFSA-N 484.637 4.397 0 1 JIAF CN(C)C/C=C/C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 96167583 IDIZKFVKMFGLPN-AKERNLMBSA-N 497.603 4.149 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4[C@@H]5COC[C@H]45)c(OC)nn23)c(OC)c1 96172627 GBVRFIREAVHHRN-YQQQUEKLSA-N 499.633 4.344 0 1 JIAF O=C(c1ncccc1-c1ncccn1)N1CC2(CC2)C[C@H]1CNc1ccc(C(F)(F)F)cn1 96909617 AWXKWIVCZRIHHO-INIZCTEOSA-N 454.456 4.059 0 1 JIAF C[C@]1(O)CC[C@H](C(=O)C[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1 100636836 KVKUXXYXSJJLAI-VQAWQBJASA-N 469.670 4.235 0 1 JIAF CCNC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)ccc2[nH]1 116256728 ZTGFAYYLHSPPAQ-DXPJPUQTSA-N 455.518 4.115 0 1 JIAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5nccc(C)n5)ccc42)C3)nc1 118903090 KEHVZGBXBDJDMH-AREMUKBSSA-N 483.616 4.010 0 1 JIAF O=C(Nc1nc2ccc(Cl)cc2s1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2F)CC1 141072234 BEMUCWMVBJQBRE-HNNXBMFYSA-N 468.913 4.002 0 1 JIAF CC(=O)N1CCC(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1 143956929 NLQWEZCQLWITDR-UHFFFAOYSA-N 486.531 4.446 0 1 JIAF O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1c1cc(F)cc(F)c1 169327167 LFHYCKJJQVXMBN-RTBURBONSA-N 498.433 4.181 0 1 JIAF O=C1O[C@@H]2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)[C@@H](c3c(O)c4ccccc4oc3=O)[C@@H]12 169362588 YLBOFBHNQGLFGS-SLYNCCJLSA-N 480.428 4.051 0 1 JIAF COc1nc(C2CC2)cc2c1Oc1ccc(NC(=O)c3ccc(Cl)cn3)cc1[C@@]21CCOC(N)=N1 205167459 KIQMVVLYTMNMPN-VWLOTQADSA-N 491.935 4.353 0 1 JIAF N=C(NCCCCCCCCNCCCCCCCCNC(=N)NCC1CC1)NCC1CC1 299841180 YKFGWTIIZUSTBH-UHFFFAOYSA-N 463.759 4.305 0 1 JIAF Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccc(C(N)=O)cc4)CC3)nc3ncnn23)c(C)c1 299856037 BOISITJNTKQDKR-UHFFFAOYSA-N 485.592 4.017 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586946512 RBYYZZHUFLNJAP-HXUWFJFHSA-N 475.570 4.227 0 1 JIAF O=C1CCc2cc3nc(C4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)[nH]c3cc2N1 586955123 UNRLEVIGCGYYMA-UHFFFAOYSA-N 460.559 4.169 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1 587047962 DKYGPTXREBOAGG-KHPPLWFESA-N 453.930 4.309 0 1 JIAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2c(I)cnc(Cl)c2[nH]1 587113001 IWUIWXBGUKGCPD-JTQLQIEISA-N 466.632 4.477 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cncc(Br)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240777 WQDHPSYKOQDCFA-PLTJGGDTSA-N 451.365 4.275 0 1 JIAF COc1cc2c3c(c1)O[C@@](/C=C\N(C)C)(c1cc4c(cc1Br)OCCCO4)[C@@H](C2)C3=O 587416543 CSMRHGDGFJPMCV-CGYGGJDESA-N 486.362 4.337 0 1 JIAF CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)([C@H]1CN(Cc3ccccc3)CCO1)CC2=O 587474649 GVVJUSHSTAXOJM-XKYHTJRCSA-N 450.579 4.025 0 1 JIAF COC(=O)c1cc2nc(Cl)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2n1C 587551635 HUWYISLUXADCSD-SIKLNZKXSA-N 464.861 4.422 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581560 HZRAXUCHGDEVPI-XAJLNHFYSA-N 459.498 4.182 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(C)C3)c(=O)c3ccccc23)c(O)c1 587664071 WKWSXCNJRRIYKB-IBGZPJMESA-N 490.604 4.294 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)Oc3cc(Br)ccc32)N1 587685997 SACQEWPBOURSMF-ZRNGKTOUSA-N 483.131 4.489 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587744759 SSOZEXOHKDFVCA-CKBSFLJSSA-N 450.308 4.120 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587806992 LDWBAZMEXRARGJ-JCQPUDPBSA-N 496.373 4.345 0 1 JIAF CCn1cc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)c(=O)c2ccc(C)nc21 587863364 HRQQHXAYCKCDFU-UHFFFAOYSA-N 456.424 4.304 0 1 JIAF COc1ccc([C@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(C(=O)O)cc2)cc1 653757098 NIGPWMZMRKTFGZ-HSZRJFAPSA-N 450.516 4.153 0 1 JIAF CCOC(=O)CC[C@]1(c2cc(OC)c(OC)cc2OC)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962565684 IGOPYTRXWHRRTK-CBZJRKILSA-N 487.593 4.193 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@]3(C2)c2ccccc2C[C@]2(C4CCC4)C(=O)NC(=O)N32)C1 962643180 PISYIZHFCZDBPO-QKDODKLFSA-N 465.594 4.340 0 1 JIAF O=C(O)COc1ccc2ccccc2c1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962644413 RASXFPMAUDWPKA-IGKIAQTJSA-N 456.498 4.039 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1C[C@@H]([C@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)C1 962892660 GMUQPFDCZKWKPJ-KNCJIILYSA-N 458.505 4.111 0 1 JIAF COc1ccc([C@H]2Oc3ccc(C)cc3C(=O)[C@@]23NCCc2c3c(C(C)C)nn2C)c(OC)c1 962916429 JXXSDNCRHQWPLB-KAYWLYCHSA-N 461.562 4.227 0 1 JIAF COC1=CCCC[C@]12c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963069279 SSEJGCXZCSSOKG-XHNVNVPESA-N 456.539 4.075 0 1 JIAF Cc1c(O)ccc2c1[C@](c1cccc(CN3CC=CC3)c1)(c1cc(F)c(F)c(F)c1)N[C@H](C(=O)O)C2 963522608 FRQLSPABMOCGDY-FIPFOOKPSA-N 494.513 4.381 0 1 JIAF COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@H](O)[C@@H](C)Cc2ccccc2)s1 1772583654 BCRHPIFEIDKGNM-UYSFXLKTSA-N 477.573 4.499 0 1 JIAF O=C(NCCC(=O)N1CCCCC1)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772601923 KNTIDOKRYYVWGQ-UHFFFAOYSA-N 454.477 4.492 0 1 JIAF COc1ccc(-n2cc(COC(=O)[C@H](C)[C@@H]3CCc4c(C)cc(OC(C)=O)c(C)c4C3)nn2)cc1 1772624864 ZPQDHOGONLYAJL-YLJYHZDGSA-N 477.561 4.302 0 1 JIAF O=C(c1n[nH]c2c1CN(C(=O)N1CCCC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1 1772639070 BUTDCAJURAHJIA-UHFFFAOYSA-N 497.468 4.258 0 1 JIAF CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccc3)CC2)C1 1857551002 DIJCZNXKWZBPPS-UKIBZPOASA-N 472.998 4.301 0 1 JIAF CN1CCN(c2ccc(Nc3nccc(-c4sc(=N)[nH]c4-c4ccc(F)cc4)n3)cc2)CC1 1857616785 IUBBVBGLQMKSFO-UHFFFAOYSA-N 461.570 4.314 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4cccc(OC)c4)nn3)cc2)c1C(F)(F)F 1857644250 GRFUCARWMMYQFC-UHFFFAOYSA-N 457.412 4.324 0 1 JIAF COc1ccc(-c2cccc3ccccc23)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1857750768 CNMRFZKUKREHEO-GCFVYEKYSA-N 492.524 4.382 0 1 JIAF FC(F)c1cncc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)n1 1857772031 NNVCNVORYXXOAM-UHFFFAOYSA-N 475.441 4.090 0 1 JIAF COc1c(Br)cc(Br)c(CCN2CCCN(C)C2)c1Br 2356865932 WDKQVEYIQOREAS-UHFFFAOYSA-N 471.031 4.120 0 1 JIAF O=C(CCC(=O)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1)N1CCOCC1 20415380 QWIDGSCMSRSREG-UHFFFAOYSA-N 484.600 4.197 0 1 JIAF Cc1cccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 26990713 YPZGEWJMKJPNDQ-SANMLTNESA-N 465.553 4.410 0 1 JIAF COc1ccc(-c2nc(SC[C@@H]3C[C@](C)(O)CC(=O)O3)[nH]c2-c2ccc(OC)cc2)cc1 27443321 FHPJAMPPGLDSTR-CYFREDJKSA-N 454.548 4.310 0 1 JIAF O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1 28870196 KWYMNGJPCCGRDH-UHFFFAOYSA-N 455.986 4.084 0 1 JIAF COc1ccc([C@@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)cc1 40953674 XSHGJOYDZAJONZ-XMMPIXPASA-N 471.395 4.044 0 1 JIAF CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N[C@H]2CCOC[C@H]2O)C1 40954577 LMJUMWUXZFVMGC-HDAAZOAOSA-N 496.492 4.275 0 1 JIAF Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ncc[nH]5)CC4)cc3)nc(N(C)C)nc2c1 45245795 BTWUCQCXSVMJKZ-UHFFFAOYSA-N 498.635 4.190 0 1 JIAF C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC 45257386 XPAHDSXWGOSPMF-IBGZPJMESA-N 469.904 4.290 0 1 JIAF COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(C)cccn23)n1 72177587 GHQJVVGAJQKDIW-UHFFFAOYSA-N 491.983 4.174 0 1 JIAF Cc1nc2ncc(Oc3ccc(Br)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73315624 AJMIEEJXNRQUEB-HNNXBMFYSA-N 490.377 4.309 0 1 JIAF COc1cc(/C=C2\CCCN3C[C@@H]([C@@H](O)c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1 95574596 MKCTWUJBJTWLGJ-DUAVTVCWSA-N 480.515 4.393 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1 95714874 DASFEMRUKZAWRC-DFIYOIEZSA-N 479.621 4.007 0 1 JIAF Cc1nc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)no1 96173136 WZSOKZAEGPUOGO-UHFFFAOYSA-N 468.561 4.397 0 1 JIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104198565 QNLYKZXNSNEBHL-RSXGOPAZSA-N 483.056 4.309 0 1 JIAF Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3cccnc3)cc2c1 115834191 IFTRAWSZKLIIEY-UHFFFAOYSA-N 451.486 4.259 0 1 JIAF COc1cc(NC(=O)N2CCC(F)(c3ncc([C@@H](O)CO)cc3Cl)CC2)ccc1C(F)(F)F 141066398 HJOXIXDBXLAFDD-INIZCTEOSA-N 491.869 4.281 0 1 JIAF O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2F)C1 147338697 OOEYOHKNFCDVAN-UHFFFAOYSA-N 458.462 4.078 0 1 JIAF CO[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)sc2N)C[C@H]1N 149239035 JNOBBFHKVJLMIK-LBOSBVAVSA-N 473.549 4.174 0 1 JIAF O=C(C[C@@H]1C/C=C\CCC(=O)N[C@@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 169294739 KADPCUBFZUHNFS-FSLZNSRZSA-N 454.954 4.103 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 299877407 HFGNMKODPQHPRX-XWFPCGQCSA-N 461.965 4.160 0 1 JIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 299884757 UKHJZDMGWVVZKO-POZUXBRTSA-N 469.738 4.221 0 1 JIAF Cc1c(Br)ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c12 587184738 VFQKKPABQVUHQW-ZDUSSCGKSA-N 456.125 4.481 0 1 JIAF FC(F)(F)c1cc(Br)c2[nH]c(-c3nccnc3I)nc2c1 587186867 XKZOURGXXRATAW-UHFFFAOYSA-N 469.002 4.406 0 1 JIAF CCn1c(SCC(=O)n2ncc3ccc(Cl)cc3c2=O)nnc1-c1ccccc1OC(F)F 587651257 GCAHJRJESNZJRT-UHFFFAOYSA-N 491.907 4.362 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3c(cc2Br)NC(=O)CO3)N1 587680437 OBJINRMYFMWGQF-HOGDKLEQSA-N 484.163 4.479 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587680979 IRFKUGLSTXAAMN-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF O=S(=O)(c1ccc(F)cc1F)c1cc2cnc(Nc3ccc4[nH]ccc4c3)nc2nc1O 653785959 XBPAOLLJUKILHE-UHFFFAOYSA-N 453.430 4.066 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962637950 ULSBVBLAGGVTNL-IZHWHUGBSA-N 479.495 4.365 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3csc(-c4ccc5c(c4)OCO5)n3)N12 962676070 XLNGWCIZQFBXIO-PXDATVDWSA-N 459.527 4.275 0 1 JIAF CCOC(=O)[C@@]1(c2c(C)c(C)cc(C)c2C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979348 SGNYLSXBYFRJMC-HXOBKFHXSA-N 451.897 4.257 0 1 JIAF COc1ccc(C2=C(C)Oc3cc(O)ccc3[C@@]23NCCc2c(C(=O)O)cccc23)cc1OC 963129452 FBZLZRKAYVUBPN-HHHXNRCGSA-N 459.498 4.321 0 1 JIAF COc1cccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1OCCCN(C)C 963184135 QNUGAXDYSWXEDQ-OXJNMPFZSA-N 486.918 4.386 0 1 JIAF CC1=C2C(=NC3=C([C@@H]2c2ccc(C)cc2)[C@@]2(CC(C)(C)C3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)NN1 963524228 KHBCYRACIIVXFZ-AKKDSBOQSA-N 498.627 4.455 0 1 JIAF Nc1ncc([C@H]2CCC[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772647461 LWSRMGOCEWXJAT-LZFQIVBZSA-N 484.959 4.000 0 1 JIAF Cc1cc(-c2cnn3c(NC[C@H]4C[C@H](O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1 1857545030 VAPHFFWPTIYUJI-CYWCHRQTSA-N 474.609 4.134 0 1 JIAF CN1CCN(c2ccc(Nc3cc4c(N5CCCCC5)nc(=Nc5ccccc5)[nH]c4cn3)nc2)CC1 1857647286 KZEXEUUUKZMMBT-UHFFFAOYSA-N 495.635 4.071 0 1 JIAF CC(C)(O)[C@H](O)CC[C@@H](CO)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356630776 CZFZDSXRUODOJQ-JLXCXNSQSA-N 490.725 4.488 0 1 JIAF CC(C)[C@H](C(=O)N[C@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2356705685 ZZQJLJZXUKJYMV-IQANXLHVSA-N 484.600 4.422 0 1 JIAF Cc1nc(-c2cccs2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CC2(CC(=O)O)CCCC2)n1 2356811974 BHFSTILMLFQUNX-SLFFLAALSA-N 482.650 4.233 0 1 JIAF O=C1[C@@H](Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccccc1 36382430 YAZGTIQADGBIRR-AREMUKBSSA-N 490.611 4.373 0 3 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 100067686 SWTDXMBCOHIACK-HOVKYVJOSA-N 468.546 4.220 0 3 JIAF in-vitro CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccccc1 199365254 CGEDSBDNKFRUSE-QFIPXVFZSA-N 451.611 4.161 0 3 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCc1ccccc1F 770328 GUBFEHHNSILBCX-AHWVRZQESA-N 461.537 4.351 0 1 JIAF CC[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C1=O 27206181 MNZKKAABVMTCFU-GOTSBHOMSA-N 462.590 4.478 0 1 JIAF O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 28528961 NTNNAUBRLBPNTB-UHFFFAOYSA-N 467.430 4.305 0 1 JIAF O=C1N/C(=C\c2ccc(CN3CC[C@@H](O)C3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1 28899283 JTZCFBVAMKVSBV-SYANTJLKSA-N 455.514 4.143 0 1 JIAF O=C(O)CCc1ccccc1C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NC2CCCCC2)co1 29209188 JIIFXFMPPVBISA-NQRVTCLYSA-N 452.551 4.258 0 1 JIAF Cc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)c1 33820012 ZKLIRKJBEDYMQJ-QGZVFWFLSA-N 472.570 4.156 0 1 JIAF COc1cc2c(cc1OC)[C@H](Cc1ccc(F)c(F)c1)N(CC(=O)NCc1ccccc1)CC2 38250350 QUECDYISVISNQP-DEOSSOPVSA-N 466.528 4.440 0 1 JIAF CC(C)N(Cc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40917853 VQEUFKAZJQQRPS-NRFANRHFSA-N 465.342 4.117 0 1 JIAF CC(C)[C@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1 45255097 DOJDUNNFGHQXLN-VXKWHMMOSA-N 456.550 4.038 0 1 JIAF COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(F)cn23)n1 72178052 RYOADGQVMBXQNN-UHFFFAOYSA-N 495.946 4.005 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)NCc3ccccc3N)co2)cc1 82073680 YYNGXOYWVPLCAT-UHFFFAOYSA-N 464.566 4.271 0 1 JIAF CC[C@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144461 KRUMRUVGHVRWRZ-ULQDDVLXSA-N 456.587 4.498 0 1 JIAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@H](C(C)C)N3)cc1 82206089 GGAIUPFTKWJISV-RUZDIDTESA-N 497.599 4.232 0 1 JIAF C/C=C(\C)C(=O)O[C@]1(C)CC=C[C@@H](c2ccnc(N)c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 85594674 VCXBIRSWSYARKD-HVMBEFKWSA-N 458.514 4.456 0 1 JIAF biogenic,in-vitro CC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1 95585264 SOOKXIKPSHUFST-DYCMVXCHSA-N 465.682 4.468 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)cc1 95875386 ZMAZWNHIUCVENS-ISJGIBHGSA-N 489.582 4.232 0 1 JIAF C[C@@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCCCC1 100289213 ZJWOQDNWWXZPPJ-YGOYIFOWSA-N 468.347 4.353 0 1 JIAF CC#CCOC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)ccc2[nH]1 117127522 KLSXKRLNYUURET-AREMUKBSSA-N 470.460 4.128 0 1 JIAF CN(C)C1CCN(c2nc(NCCN3CCCC3)nc3scc(-c4ccccc4)c23)CC1 146327706 KXGDSMPDBXTMJD-UHFFFAOYSA-N 450.656 4.396 0 1 JIAF COc1ccc(CC(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@@H]2C2CCCCC2)cc1 169695827 GHMLGCILUJTECF-JWQCQUIFSA-N 487.556 4.346 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696110 GAEYDCLJIYMQRU-XZOQPEGZSA-N 478.570 4.334 0 1 JIAF COCCOc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696167 APBOMCDETILEPU-GOTSBHOMSA-N 455.576 4.322 0 1 JIAF C[C@H](NC(=O)C(F)(F)F)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709623 DMOSGXWFTSNJEB-GUYCJALGSA-N 459.415 4.123 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cncc(Cl)c3)cc1[C@]21N=C(N)N(C(C)C)C1=O 201262139 IEYSGHASPXBCSY-LRARRHDQSA-N 452.986 4.294 0 1 JIAF COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 238742807 WAIKPAHSFOBDTD-YOWKKFLASA-N 470.562 4.156 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299877405 HFGNMKODPQHPRX-KHODDQBWSA-N 461.965 4.160 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(C(=O)O)cc(F)cc5[nH]4)[nH]c23)cc1 586952284 ABUFPYOWEWFBOZ-UHFFFAOYSA-N 480.477 4.358 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(OC(F)(F)F)cc2[nH]1 587000210 NOEJBQARKJOKSU-UHFFFAOYSA-N 456.218 4.192 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc3c(cc2[nH]1)OCCCO3 587107537 BJNXOWWPGHIPQD-INIZCTEOSA-N 467.469 4.269 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)[C@@H]2CCCO[C@@H]2C1(C)C 587240509 UZJHPANBGOGTAX-JNEQXLIQSA-N 494.596 4.177 0 1 JIAF Oc1nc(O)c2cc(CCN3CC=C(n4c(O)nc5ccccc54)CC3)c(-c3ccc(F)cc3)nc2n1 587369574 LGFZBQSTSZOYGJ-UHFFFAOYSA-N 498.518 4.087 0 1 JIAF COC(=O)c1cc2c(nc1N)Oc1ccc(C(C)C)cc1[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433108 NTDPPVMZFXWXNS-CLYVBNDRSA-N 472.497 4.379 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Br)cnc2nccnc12 587540029 GTOFQUBMZOLLFZ-OXQOHEQNSA-N 450.248 4.196 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587581654 IPLHPYBUYGFAEM-WIOPSUGQSA-N 474.513 4.270 0 1 JIAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CSc1nnnn1C 587611079 FFCBNLPADLLQAD-SQJMNOBHSA-N 490.541 4.094 0 1 JIAF CCOC(=O)CCC(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587648479 FLDQVBBSOLKEHX-UHFFFAOYSA-N 492.391 4.456 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587743668 OZASOXDROCQXGI-JCQPUDPBSA-N 490.373 4.284 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(O)ccc(N)c12 587748555 XQXSOXHRXLONEU-BGJPBQGDSA-N 453.311 4.247 0 1 JIAF CC1=C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(=O)O)=NN1c1ccccc1Cl 962710343 LJHYHZGEIJAFPQ-IIBYNOLFSA-N 463.843 4.046 0 1 JIAF Cc1cc(C)c([C@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)[nH]1 963065995 KRKSFBNDVWQOGJ-CUVVAGTFSA-N 467.566 4.374 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cnn(-c3ccc(Cl)cc3)n2)N1 963179655 MOXMUAXNDRXIIX-DYVFJYSZSA-N 457.239 4.281 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)C1=C[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)ON1 963605898 HLRJHKNMLHDSQM-RGDDPNHNSA-N 498.933 4.420 0 1 JIAF C=CS(=O)(=O)N1CCC[C@@H]1Cn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21 1772608009 YFEQJSOBFMVOLD-LJQANCHMSA-N 475.574 4.411 0 1 JIAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cccc(C)n2)n1 1772634020 HVHBWZXNVDISAT-QGZVFWFLSA-N 454.534 4.107 0 1 JIAF CC[C@H](C(=O)OC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857602945 DVDBEUGOXKMVPU-IVZQSRNASA-N 491.009 4.356 0 1 JIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 772323 NQOJVEVUMOMSFG-IEBWSBKVSA-N 483.765 4.468 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCN(CC)CC 4152520 VHKOQLSFVFVPIA-FYYLOGMGSA-N 461.965 4.428 0 1 JIAF COc1c2c(c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c13)O[C@@H](C(C)(C)O)[C@@H]2O 13376310 PIVLHMBRCYLGSY-YIXXDRMTSA-N 472.493 4.265 0 1 JIAF biogenic COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc45)[C@H](C)C3)cc12 13587200 MAOCCUAKRQNENS-SQNIBIBYSA-N 493.629 4.498 0 1 JIAF Brc1cccc(Nc2ncnc3cc4c(ccn4CCN4CCOCC4)cc23)c1 21289242 SZOXQULADAMXOQ-UHFFFAOYSA-N 452.356 4.423 0 1 JIAF Cc1c(Cc2ccncc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1 26825795 QXOWCKXRNBDYFR-UHFFFAOYSA-N 495.576 4.070 0 1 JIAF NCc1cccc(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1 28458343 LPBADDHUZIZZHC-UHFFFAOYSA-N 487.585 4.043 0 1 JIAF C[C@H](Cc1cccc(CC(=O)NCc2cccc3ccccc23)c1)NC[C@H](O)c1ccc(O)c(CO)c1 28703759 LNLZSWIPUDJYBF-DFXYEROKSA-N 498.623 4.151 0 1 JIAF C[C@@H](NC(=O)c1cnc(-c2ccc(Cl)cc2)s1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29544533 SKBNRRMDHPQCGB-MCMMXHMISA-N 489.935 4.040 0 1 JIAF O=C(Cc1cccc2ccccc12)Nc1cc(Br)ccc1OCCN1CCOCC1 40413004 BNLRJFNICDDTBJ-UHFFFAOYSA-N 469.379 4.495 0 1 JIAF N=C1S/C(=C\c2c[nH]nc2-c2ccc(N3CCSCC3)cc2)C(=O)N1c1nccs1 40917712 NSFSQSQADVOSJF-SKCGTWTRSA-N 454.606 4.142 0 1 JIAF NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C2=NCCCN12 45245994 RNTPFGORJAAXJQ-GOSISDBHSA-N 453.262 4.024 0 1 JIAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2)CC1 73162221 JRXHKXWCECMTLA-RUZDIDTESA-N 462.565 4.203 0 1 JIAF COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cccc(c1)CC2 73198571 PVXFLFNVDPFZIO-UHFFFAOYSA-N 450.974 4.476 0 1 JIAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCCc3ccc(O)cc3)c2cc1OC 82127640 DNZBHAYVPICJEC-OAQYLSRUSA-N 494.592 4.318 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1 95594558 UZRQUYOHSFAJFG-UHFFFAOYSA-N 493.460 4.422 0 1 JIAF CCCNC(=O)N1CC2(CCN(CC3CCCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95666627 DIFJCWGHBHCWQG-QHCPKHFHSA-N 468.642 4.169 0 1 JIAF COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1 95678228 HIZAXMBYTZOIAT-NXCFDTQHSA-N 487.556 4.197 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H]1C 95687164 AQOBRPZTVRCQJR-RRQZXNHTSA-N 485.600 4.294 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688341 DGGJSEMSEUAJQA-MHPIHPPYSA-N 485.600 4.180 0 1 JIAF COc1ccc([C@H]2C/C=C/C[C@@H](C)Oc3ccccc3C(=O)N(C)[C@H](C)C(=O)N2)c(OC)c1 100086102 PLLQGFFROYVUEK-NYVVXTHSSA-N 452.551 4.139 0 1 JIAF COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(Cl)c1Cl)C1=C(O)c3ccccc3C1=N2 103529238 UJDCJKDMWHAQKJ-HNNXBMFYSA-N 470.312 4.039 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104632785 CKHJJTBCXOHINQ-YAUKSANSSA-N 468.638 4.334 0 1 JIAF NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1 118644225 OTOUCEKJIQXXLM-SALGDXJJSA-N 469.589 4.496 0 1 JIAF in-vitro C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 146283395 CSRLGIFIIUCCJZ-CQSZACIVSA-N 487.519 4.236 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn([C@@H]5CCCNC5)c4)ccn23)c1 146995474 JUJFWVRSWRTUNC-HXUWFJFHSA-N 483.498 4.473 0 1 JIAF COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4cnc(C)o4)cc3Cl)CCOCC2)cc1 147929531 WOVOBLGUSQNZJX-UHFFFAOYSA-N 483.952 4.376 0 1 JIAF in-vitro CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 169329971 IUEIOLBUSUYVPC-UHFFFAOYSA-N 482.625 4.470 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(=O)O 169695325 WJCPRPGVJVFDMX-PKTZIBPZSA-N 477.538 4.377 0 1 JIAF O=C(O)[C@]1(NS(=O)(=O)Cc2ccc(F)cc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1 202321299 JOYFIWFOTDHWJM-QHCPKHFHSA-N 459.926 4.188 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4C[C@@H](C)O[C@H](C)C4)cc3)oc2c1 204367523 KBXGTSSSPDIPDN-GUDVDZBRSA-N 476.577 4.233 0 1 JIAF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(/C)CCC(OC)OC)c3O)O2)ccc1O 238789120 LIQVLGJAXCTOFK-XLOIFQMRSA-N 458.507 4.406 0 1 JIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4CN(CC(F)(F)F)C[C@H]4c4ccccc4)ncc23)ccn1 261109808 HWEJIWVNOJUYKN-PZJWPPBQSA-N 495.509 4.480 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)Cc2ccccc2OC)C1 299879517 KUPUKYZPDIXENP-DHMIZTNRSA-N 470.654 4.451 0 1 JIAF COC(=O)c1cc2[nH]c(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)nc2cc1OC 586915025 FUWPADSHUPOYDR-AWNIVKPZSA-N 480.517 4.173 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(Br)cc3[nH]2)c1 586951766 YTZCRGCWFVHFOH-UHFFFAOYSA-N 471.174 4.196 0 1 JIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3c(Br)ccnc3[nH]2)CC1 586954248 GAQGGMDIOJTJRY-UHFFFAOYSA-N 471.380 4.442 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587140694 IVVROQNOQZCYAD-ZWKOTPCHSA-N 453.927 4.145 0 1 JIAF CCOC(=O)CCC[C@]1(CC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352848 YKKCIWPOHRIANI-UKILVPOCSA-N 458.482 4.316 0 1 JIAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517884 WSIKLRGZTLBGKB-AMGIVPHBSA-N 463.530 4.101 0 1 JIAF O=C(COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)NCc1ccco1 587578219 NCAJUILGZHBYME-RPLLCQBOSA-N 471.465 4.383 0 1 JIAF COc1ccc(Br)cc1[C@@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587676484 DUUJHVSZAISBGR-DYBLOJMWSA-N 473.136 4.222 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)([C@@H]2CN(C)CCO2)N1 587705179 XHVSSQJPJZIXGH-MPKWNAGQSA-N 453.783 4.350 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587730151 ISJYFPNSFPBVEI-XUSGNXJCSA-N 452.295 4.027 0 1 JIAF Oc1cc(-c2ccc(Br)cc2)c(O)n1-c1nn(-c2ncccn2)cc1Br 587941945 YKKNMHARKFSHRT-UHFFFAOYSA-N 477.116 4.056 0 1 JIAF Cc1nc(N(C)C)nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c1C 653678251 IBMUKGYGACLEFX-UHFFFAOYSA-N 469.545 4.480 0 1 JIAF Cn1[nH]c2ccc(-c3ccnc([C@@H](Cc4ccccc4)NC(=O)[C@H]4CC[C@H](CN)CC4)c3)cc2c1=O 653727897 HZDUYNOJLIIRJV-LGVUCKNBSA-N 483.616 4.094 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@]1(CCC[C@@H](c3ccnn3C)C1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627364 OZVOOIBIVGYVTI-GSPPDTAYSA-N 467.566 4.422 0 1 JIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1cnc(CCOC)s1)N2C(=O)OC(C)(C)C 962722190 XZDTXHMTDKZJEQ-HYBUGGRVSA-N 476.570 4.212 0 1 JIAF COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NCCc3c(C(=O)O)cccc32)cc1OC 963133844 TVXGQZDFOUOTSS-AREMUKBSSA-N 455.514 4.490 0 1 JIAF CN1CCc2c(Br)cccc2[C@@]1(CN1CCC(C(N)=O)CC1)c1ccc(Cl)cc1 963288582 DTJDROTUSPQFKL-HSZRJFAPSA-N 476.846 4.031 0 1 JIAF CC(C)[C@@]12C[C@@H](C(=O)OCCO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1 1772620575 RYTQOLXKMCGYHG-VDBVEZMPSA-N 456.579 4.013 0 1 JIAF O=C(NCCN=c1nc(Cl)nc(Cl)[nH]1)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1 1857768595 WZOFLNHDUFTCPY-UHFFFAOYSA-N 496.333 4.278 0 1 JIAF CC1=C[C@@H]2CC3=C([C@H](C)[C@@H]2OC1=O)[C@H](O)C[C@]1(C)[C@@H]3C[C@]2(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3CC[C@H]21 2356521709 JDOHERDAOGEJFF-DHFCDVSJSA-N 494.628 4.177 0 1 JIAF CC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 770688 YYSPJYJRMSRMNE-MHECFPHRSA-N 469.601 4.199 0 1 JIAF O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(C2CCCCC2)CC1 2975984 AKXZUUHBDGSGCT-UHFFFAOYSA-N 468.667 4.342 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4310539 OENVZUYCCMFAAL-LZYPDUGYSA-N 468.594 4.438 0 1 JIAF O=c1oc2cc(O)ccc2c(O)c1C(c1ccccc1F)c1c(O)c2ccc(O)cc2oc1=O 5835890 CPOUBPAXSCZNDP-UHFFFAOYSA-N 462.385 4.041 0 1 JIAF CCCCOc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1 13449395 GDKYCVUEIWJHFP-UHFFFAOYSA-N 452.643 4.429 0 1 JIAF O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1 13534384 WKAAYYBBGYEZQQ-UHFFFAOYSA-N 458.393 4.269 0 1 JIAF COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O 15958545 YTMROUDMDPVDIQ-ILBGXUMGSA-N 481.508 4.446 0 1 JIAF biogenic COCCOc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)N1CCN(c3ccccc3OC)CC1)CC2 25209163 OOUWFEVJZHULDX-FYYLOGMGSA-N 480.649 4.427 0 1 JIAF biogenic C[C@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@@](CO)(C(=O)O)CCC[C@@]13C 25991446 CQCIYYLBQBUPLH-YZEKUOHZSA-N 454.563 4.251 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N23)c1 26772167 WILNTMVDALUTTQ-SQHAQQRYSA-N 469.516 4.201 0 1 JIAF biogenic COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccccc1C 27519715 QKJGJPYSYJQOIN-ULYWAXSHSA-N 455.558 4.123 0 1 JIAF O=c1[nH]c2cc(C(F)(F)F)ccc2c(Cc2ccccc2)c1NS(=O)(=O)C(F)(F)F 29337411 NPHHKZGQHHFSQG-UHFFFAOYSA-N 450.360 4.399 0 1 JIAF CSc1ccc(C2=C(c3ccc(OCCN4CCOCC4)cc3)C(=O)N3CCC[C@@H]3C2)cc1 29408745 VRTMNLMRGAATJJ-JOCHJYFZSA-N 464.631 4.425 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CCC1)[C@H]2O5 40566989 XFRNOGTUYKDYFW-VXVAYLJWSA-N 465.634 4.168 0 1 JIAF CCCn1c(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)nn(CN2CCOCC2)c1=S 43018712 HAHMQWYXYYUXIO-UHFFFAOYSA-N 493.054 4.267 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198163 ISUMDRAWYCHJOD-TUSQITKMSA-N 466.622 4.161 0 1 JIAF Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88346047 BVZRDCPNICTPGQ-UHFFFAOYSA-N 460.541 4.139 0 1 JIAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)C1 95575268 XPHHFMJXFAABAE-SPHVMLLUSA-N 476.527 4.483 0 1 JIAF O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 95593448 VMFNQUXLGZVDCW-UHFFFAOYSA-N 491.538 4.100 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccc5)CCCCN4[C@H]3CO)cc2)cc1 95874016 CQKYAAARFUOYLE-UNRZKBSHSA-N 470.613 4.356 0 1 JIAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 95899344 AGXPDRNZBVDYJK-IFPZXYOKSA-N 479.577 4.164 0 1 JIAF C(=C/Cc1cc2ccc(C3=NCCCN3)cc2[nH]1)\Cc1cc2ccc(C3=NCCCN3)cc2[nH]1 103251460 DFFHOGBRDKPYIJ-OWOJBTEDSA-N 450.590 4.470 0 1 JIAF O=C(NCCn1ccnc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 103281267 PODKUUDKGOYGIP-UHFFFAOYSA-N 490.007 4.208 0 1 JIAF CN(C)CCCN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(C)(=O)=O)cc1 118260318 HORSHPOZVNOOHQ-VXKWHMMOSA-N 471.450 4.325 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@@H]1CCC[C@@H]2[C@@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 169296062 IJZZBUGQGOAEAR-SSGKUCQKSA-N 484.572 4.465 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccccc2F)[C@@]12C(=O)Nc1ccc(F)cc12 169327897 YPGIJVQKJKYNOM-WRALFONMSA-N 450.441 4.280 0 1 JIAF COc1cc(-n2c(O)cn(-c3ccc(-c4ccccc4)cc3)c2=O)ccc1OCCN1CCCC1 169719958 XHOQONPTFGYYHH-UHFFFAOYSA-N 471.557 4.484 0 1 JIAF O=C(c1ccncc1)[C@H]1C(=O)c2ccccc2[C@@H]1[C@]1(O)c2ccccc2C[C@@H]1[C@H](O)c1ccncc1 195517982 DPCWJOJSRMXKQG-OMGJHBBHSA-N 476.532 4.049 0 1 JIAF CN(CC1CCOCC1)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1 205652258 YIFZCJYDGXCSOX-UHFFFAOYSA-N 479.972 4.254 0 1 JIAF CN(C)CCN(C)Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 230559325 KTNFCSDRDDJUCN-UHFFFAOYSA-N 450.819 4.441 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)CN(C)[C@]12C(=O)Nc1ccccc12 253920640 IQVIPHARSHGADA-YNOBPPCASA-N 472.516 4.145 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cccnc2SC)C1 299873630 ACHCJBZQMFJWRA-HCWGXPEJSA-N 473.683 4.390 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3cc(F)cc(Br)c3[nH]2)cc1OC 586975632 OMLZGPLATNHOGA-CQSZACIVSA-N 459.113 4.292 0 1 JIAF CC(=O)N[C@H](Cc1nc2c(C)c(Br)cnc2[nH]1)c1ccc(Br)cc1 586985214 LQWAUZBHADSYCZ-CQSZACIVSA-N 452.150 4.211 0 1 JIAF CCOC(=O)c1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587006474 OHDCDOFDLOQEJW-UHFFFAOYSA-N 452.308 4.379 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c([C@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)nc2c1 587131953 GOPMVWUVUGMNHE-SNVBAGLBSA-N 460.275 4.082 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3[C@H](C(=O)OC)C[C@@H]1N3C(=O)OC(C)(C)C)CC2=O 587489237 SYVIVEFYUFWCOG-XNEMMEGOSA-N 459.539 4.010 0 1 JIAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584813 BABJBYGVHZXPPX-YIXXDRMTSA-N 455.466 4.447 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cn(C)c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587758987 RNPQPADGEHCABJ-ZAMGYDSWSA-N 473.342 4.255 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CC/C2=C\N(C)C)N1 587764958 AUOHEXOHUPMAGQ-YLOOVGJNSA-N 468.411 4.404 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O 587865754 HSKLQWFRVMSVQE-FQEVSTJZSA-N 461.440 4.061 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(C)cnc3[nH]2)cc1 587953767 RDKFEVWFZYFIMN-SFTDATJTSA-N 473.485 4.091 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cccc(-c3ccc(S(C)(=O)=O)cc3)n1)N(C)[C@@H](C)C2 962620686 ACDMRMFOVYPZJK-IVCQMTBJSA-N 452.576 4.135 0 1 JIAF COc1cc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc1OCC(=O)NC1CCCCC1 962773536 XBYSALJZRYPKQG-HYBUGGRVSA-N 490.522 4.258 0 1 JIAF COc1cc2c(cc1OC)[C@@]1(CN(C(C)C)C[C@@H]1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795626 KEPFGTMCNZYLOE-JMQGSBJISA-N 475.589 4.008 0 1 JIAF COc1cc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cnccc2OC)cn1 1857548572 DGXRNGAYEFMKHW-UHFFFAOYSA-N 470.476 4.072 0 1 JIAF Cc1c(OCCN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1 1857633235 PSLDQEIGOZTJMS-UHFFFAOYSA-N 456.546 4.015 0 1 JIAF COc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2 2356381573 RIJAGWIAQQKBAO-CQLNOVPUSA-N 454.475 4.109 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)C(=O)[C@H]([C@@H]3CC[C@H]([C@H](CO)[C@@H](O)CCC(C)C)[C@@]3(C)CCO)CC=C2C1 2356420342 WSDYWEHZEYUGGL-GRRVNJAVSA-N 492.697 4.444 0 1 JIAF CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3ccccc3)C[C@@H]2C(C)C)CC1 2356493586 YPRQTFPHQKZVPT-GMQQYTKMSA-N 481.681 4.264 0 1 JIAF C[C@@H]1C[C@H]2[C@H](C[C@@]1(C)O)C1=CC[C@@H]3[C@]4(CC[C@@H]5C(C)(C)[C@H](O)[C@H](O)C[C@@]53C)C[C@]14C[C@H]2C(=O)O 2356553533 DHZLIPNQYOKGEE-OEVOIOBASA-N 472.666 4.395 0 1 JIAF CNC(=S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 770664 KBACYXDHOUSGMI-HSZRJFAPSA-N 499.652 4.074 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043620 KQKPBYRRLIWONW-BESBDSHLSA-N 459.949 4.057 0 1 JIAF CN1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4c(Cl)ccnc43)CC2)CC1 13778949 KUDPIMFKJDNBBT-SANMLTNESA-N 487.475 4.453 0 1 JIAF C[C@@H](CN1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1F 22930998 HXRYYKGJFXZVSL-PZJWPPBQSA-N 464.564 4.190 0 1 JIAF COc1cccc(-c2nc3c(-c4cccc(Cl)c4)n[nH]c3c(=O)n2NC(=O)c2ccccc2)c1 49036642 FLPUNIUHWKVUAE-UHFFFAOYSA-N 471.904 4.500 0 1 JIAF Cc1cc(C)nc(O[C@H](C(=O)O)C(COC(=O)c2ccncc2)(c2ccccc2)c2ccccc2)n1 72171934 ZUINFLMFVYYFRM-XMMPIXPASA-N 483.524 4.164 0 1 JIAF COc1ccc(CN(C[C@@H](C)O)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCCC(C)=C4C[C@@H]32)cc1OC 82051332 CGIIQAPBURVERD-QBVIPUPUSA-N 457.611 4.345 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)NCc2cccc(OC(F)(F)F)c2)cs1 82072040 ZZRBIPZPYJYDPG-UHFFFAOYSA-N 479.480 4.154 0 1 JIAF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143769 JZTQWBCRRRFGHE-MSOLQXFVSA-N 468.598 4.420 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H]1C 95679136 HHIWKORDMJYJAR-RNHFSVANSA-N 488.673 4.357 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95692931 IOFIBAZLXDARLU-IPVFLDMMSA-N 481.637 4.084 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccc(Cl)c1)CC31CCN(C(C)=O)CC1 95796025 PLKDGJMCNPOGAH-QHCPKHFHSA-N 467.997 4.259 0 1 JIAF CC(=O)N1[C@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(OC(C)C)c4)CC3)C[C@H]1CCC2 101134193 CDGXEEULJKFSAV-DNQXCXABSA-N 472.605 4.299 0 1 JIAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2ccsc2)co1 101135206 KAVIMWXSTVLBFP-MRXNPFEDSA-N 465.531 4.318 0 1 JIAF O=C(CCc1ccccc1)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2 101396439 SMRRQSWDCMZHIM-RRFVUZEHSA-N 472.629 4.111 0 1 JIAF Cc1ncccc1Oc1ncnc(OC2C[C@@H]3CC[C@@H](C2)N3S(=O)(=O)c2ccc(F)cc2)c1C 101417618 JKYHHGCQASLIAE-OALUTQOASA-N 484.553 4.183 0 1 JIAF CC(=O)Nc1ccc([C@H](c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 101476476 CARQMAMXZDEDMU-VWLOTQADSA-N 495.535 4.435 0 1 JIAF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)NC1=S 103230509 ZEGHAHOOXXDPAP-HJDVLLJCSA-N 452.919 4.354 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2ccc(C)c(C)c2)cc1 103276562 XOTQFBUCGASKPJ-FQEVSTJZSA-N 454.621 4.468 0 1 JIAF CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c2c1 142761763 LSWUAXQZZGHJGT-WYADAEROSA-N 473.639 4.036 0 1 JIAF O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccc(I)cc1 167838465 RRMTZYSCFZPGSK-UHFFFAOYSA-N 485.325 4.096 0 1 JIAF Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3ncccn3)C[C@@H]2C(=O)O)cc1 200612533 MMLIZQDMIATIMF-VWNXMTODSA-N 484.556 4.441 0 1 JIAF C[C@H]1CN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)CCO1 204965120 NLRBOMANTTVJTI-HNNXBMFYSA-N 475.553 4.193 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299881237 NQDJUDYZZJIYTG-SQXWHWBNSA-N 460.933 4.389 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3c(Br)ccc(Br)c3[nH]2)CC1 586952669 LEZLOGUHIUZLFV-UHFFFAOYSA-N 465.211 4.007 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(CN5CCOCC5)cc4[nH]3)CC2)cc1 586955840 XDHDNQZWQQMOIS-UHFFFAOYSA-N 482.650 4.087 0 1 JIAF Ic1cnc2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2c1 586966798 RXCMUWBXWBLILL-UHFFFAOYSA-N 488.358 4.372 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3ccc(C(=O)N(C)C)cc3[nH]2)[C@H]1c1ccccc1Cl 587063081 NRIREEZYOIXHPQ-HTAPYJJXSA-N 454.958 4.012 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(F)cc(Br)cc12 587572149 SZVHWAIDIVZJDE-KKSFZXQISA-N 456.223 4.103 0 1 JIAF CS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587605461 CQHCSSJIMWPLGP-RXVVDRJESA-N 475.316 4.261 0 1 JIAF Cc1nn([C@H](C)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1Br 587657590 YMMGTVQWNYOEKP-CYBMUJFWSA-N 455.287 4.371 0 1 JIAF CCc1cc2c(cc1O)OC(N)=C(c1ncc(C)[nH]1)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587793608 RMOVOEDHJLMVNO-APXPCNQMSA-N 499.384 4.385 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(CO)cc12 587826409 KSEVHEGJDXOBAD-RZFZLAGVSA-N 452.323 4.451 0 1 JIAF COC(=O)c1ccc(-n2c(O)cc(-c3cccc(Br)c3)c2O)c(O[C@@H]2CCOC2)c1 587924775 IHYOLEBPTGZYFQ-MRXNPFEDSA-N 474.307 4.272 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)[C@@H](O)c4ccc(OC)cc4)[nH]c3c2)cc1 587937171 NRTGWKIMXDWJAZ-NPMXOYFQSA-N 467.547 4.218 0 1 JIAF COc1ccccc1N(CC(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1 653899330 YYFHAMSFPSHHOM-UHFFFAOYSA-N 461.543 4.386 0 1 JIAF Cc1ncc([C@H]2c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)[nH]1 962577230 VWQSXCVVKHDFFG-CLJLJLNGSA-N 480.524 4.463 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1ccc(Oc3cc(-n4cccn4)ncn3)cc1)N(C)[C@@H](C)C2 962639649 QONCGBCEICKPNW-GKVSMKOHSA-N 457.534 4.438 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@]12c1cccc(F)c1CCN2[C@@H]1CCSC1 962696417 FEINFQMKNFTHAW-CLOONOSVSA-N 456.558 4.408 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccccc1F 1772614184 JTPNNVKINKDWPE-QFIPXVFZSA-N 480.565 4.173 0 1 JIAF CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nc2)CC1 1857639466 BRZXXIFFAPRYRR-UHFFFAOYSA-N 489.603 4.193 0 1 JIAF CC(C)(O)[C@@H]1C[C@H](O)[C@]2(C(=O)O)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 2356322835 BXGYSFFJFNFYKT-DYAYGNNZSA-N 467.606 4.168 0 1 JIAF CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO 2356575372 KRKBJGWABZAQHV-NTTIBTAJSA-N 482.621 4.210 0 1 JIAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](C[C@H](O)CC(=O)O)OC(C)=O)[C@@H]21 2356813262 CFAWSVXUCLXANI-PAIWGEGQSA-N 464.599 4.286 0 1 JIAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc(C=O)c(C=O)c2O3)C(C)(C)[C@H]1OC(C)=O 2356833291 IFMKCDOLZBVXTP-SBSBLKSQSA-N 486.561 4.037 0 1 JIAF Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1 8583466 WKFVIGSICNRZHL-UHFFFAOYSA-N 452.576 4.141 0 3 JIAF COC(=O)[C@@]12C[C@@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2 95567236 YHNHNNDSJJDHNP-JIPXPUAJSA-N 452.595 4.301 0 3 JIAF O=C(Nc1cccc(Cl)c1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12 205208479 DQJHBBQQMMFJGF-UHFFFAOYSA-N 464.831 4.463 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCN(CC)CC 4296794 IUDJZSBUQUZQGP-GMAHTHKFSA-N 461.965 4.428 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13559709 HGXDYBCPHNQUIY-FQYQUSJJSA-N 452.554 4.153 0 1 JIAF CC[C@H](C)[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)NC[C@@H]2CCCO2)C1=O 20212031 DJSIUDFGBBJJGJ-GERBCZOESA-N 467.997 4.234 0 1 JIAF O=C1CN2Cc3cc(OCCCC(=O)N(Cc4ccccc4)Cc4ccccc4)ccc3NC2=N1 26947513 SULOHWWQRXBWGI-UHFFFAOYSA-N 468.557 4.198 0 1 JIAF Cn1ccnc1S(=O)(=O)Nc1cccc([C@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 27322839 LQTZORITLMTFBO-OAQYLSRUSA-N 483.590 4.081 0 1 JIAF C[C@H](Nc1c(-c2c(F)cc(NCCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F 40576469 BTOPKWGLFKQGRD-JTQLQIEISA-N 477.869 4.449 0 1 JIAF O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1N1CCCCC1 40584623 ZZZPRTRVCNUTQS-RUZDIDTESA-N 456.521 4.362 0 1 JIAF Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(=O)O)C(=O)O 40845117 RQUJNDCXWQUVCP-SFHVURJKSA-N 469.881 4.103 0 1 JIAF COC[C@@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 43118215 DCUCWQYSNMLTSW-CQSZACIVSA-N 462.549 4.005 0 1 JIAF CCOC(=O)c1cc2c(CCN3C(=O)c4ccccc4C3=O)cn(C)c2cc1-c1ccncc1 45193192 QHRSNVMJCMIDCR-UHFFFAOYSA-N 453.498 4.256 0 1 JIAF CCOC(=O)C1=C(C)NC(Cn2ccnc2)=C(C(=O)OCC)[C@H]1c1ccc(C(C)(C)C)cc1 45201061 DSADDJXHWGQRFP-QFIPXVFZSA-N 451.567 4.222 0 1 JIAF C[C@H](Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O 66124475 FDGBGRZYIGYTBW-HOTGVXAUSA-N 465.377 4.121 0 1 JIAF Cn1cnnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F 95582317 FWOULIBLPHTFOH-UHFFFAOYSA-N 465.919 4.324 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)c1ccccc1 95678565 QXIWLMKZHSHPSY-TYPXCFOJSA-N 486.612 4.484 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95679891 BUUYOOGARHUGOJ-LJKQEARRSA-N 497.611 4.294 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@@H](CC=CC(=O)OC2(C)C)C2=CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]21C 100779618 VIZDPIMTQWFZEF-BCXSLRSISA-N 496.556 4.207 0 1 JIAF endogenous,in-man Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccc(F)nc3)cc2c1 115830226 POQKRVUUGMTRAA-UHFFFAOYSA-N 469.476 4.398 0 1 JIAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3F)ccc2[nH]1 141167636 YKIGCHLVTYJFLY-PWECECGKSA-N 460.465 4.291 0 1 JIAF O=C(O)c1cn(Cc2ccccc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O 169326756 VEZQCXBLYYTPJX-UHFFFAOYSA-N 497.580 4.079 0 1 JIAF O=C(O)CCc1ccccc1C[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCc2ccccc2)co1 169364348 AXLHXZFESBJRKM-IGGXFAESSA-N 474.557 4.168 0 1 JIAF CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2ccc4ccccc4c2)CC3)n1 169702322 DWGGEUOLUFEUAR-UHFFFAOYSA-N 478.604 4.221 0 1 JIAF Cn1cc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)cn1 169710591 QWDMFZWAFQYQCR-NRFANRHFSA-N 482.587 4.214 0 1 JIAF CC(C)c1ccccc1S[C@H]1C(=O)C[C@@](CCC(=O)N2CCOCC2)(c2ccccc2)OC1=O 169721700 NHGXALTUFVOKHH-BDYUSTAISA-N 481.614 4.321 0 1 JIAF O=C(Nc1ccc(Cl)c(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1ccc(F)cn1 210587098 UFKCJNOHPQFFOM-UHFFFAOYSA-N 458.965 4.397 0 1 JIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2ccccc2OCCF)C1 226006672 JFDUYBCPOMDIIN-UHFFFAOYSA-N 468.838 4.486 0 1 JIAF Cc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 231378551 WBLOVXUBZVXKDZ-GAJHUEQPSA-N 461.566 4.051 0 1 JIAF CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 253731843 BWBARWMGJYTEDQ-AREMUKBSSA-N 472.614 4.470 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC=CC(=O)OC2(C)C)C2=CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]21C 257565512 VIZDPIMTQWFZEF-DQUOWRFKSA-N 496.556 4.207 0 1 JIAF endogenous,in-man CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1ccccc1C(=O)O 261144988 NRLONGNAKYXRSF-UHFFFAOYSA-N 483.521 4.296 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 299873662 ADRSEVZHAARGPF-HQRMLTQVSA-N 464.324 4.009 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 299874502 BMNPOJFAZBUDLG-ROKPMTFOSA-N 498.595 4.250 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586945271 FHHHEFUNRBITDM-GFCCVEGCSA-N 490.454 4.045 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21 586957444 AOKMLCGNYQWXCB-OPXMRZJTSA-N 480.634 4.090 0 1 JIAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334304 DRBVBRXETLFMCM-DVBNTOJCSA-N 483.536 4.229 0 1 JIAF C[C@H](N1C(=O)CCC1=O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337499 BAVBQHSEXIBCGQ-XMILDSSWSA-N 459.473 4.323 0 1 JIAF COc1ccc(Br)cc1[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538244 DOPLZNUCSIPOOT-GCJKJVERSA-N 471.259 4.105 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598813 VJWCXOSWKHJHHT-WNCULLNHSA-N 460.482 4.388 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(N)c1N 587743260 CSWSZFQJWFAOOR-BSNNYGBQSA-N 452.327 4.123 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587762866 UWWILOOWCIBDEI-YFBXQHAESA-N 475.402 4.403 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]32)N1 587840597 ZXUHFNFBNGBYJA-WKOMWBRISA-N 488.353 4.341 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)n1C 653727999 GOLAHDQVVNCLCU-APWZRJJASA-N 492.571 4.490 0 1 JIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@](CCC2OCCCO2)(c2cccc(F)c2)N1 962636838 OROJKGKSQRPLGE-VGSWGCGISA-N 469.431 4.110 0 1 JIAF CC(C)Oc1ccc(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3CCC(=O)O)CC2)cc1 1772605112 HCONKLDZCAGSIG-UHFFFAOYSA-N 481.998 4.377 0 1 JIAF CC(C)C[C@@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1)C(=O)O 1772619959 RTPJJADTUHPMFC-MWKGPOOMSA-N 470.013 4.161 0 1 JIAF O=C(N[C@H]1CCOC1=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772638626 WOMPJYGPORJEIA-MAIVGLDJSA-N 456.527 4.325 0 1 JIAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@@H]3CNC(=O)O3)nc12 1857565750 JSJAHMYUGXMWOH-KRWDZBQOSA-N 475.578 4.351 0 1 JIAF Cc1c(NC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)cn3cnnc23)cccc1-c1ccccc1 1857565988 ALYOQOIIWDZSQL-DEOSSOPVSA-N 469.545 4.396 0 1 JIAF CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CCCCN1C(=O)c1ccccc1O 1857590879 WSMJZAOGZYTFGO-JCTONOIOSA-N 490.641 4.066 0 1 JIAF CCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21 1857608375 HPCGYGGTMXRXKT-UHFFFAOYSA-N 453.464 4.318 0 1 JIAF COc1ccc2nc(-c3cn(C)c4ccc(C(=O)c5cc(OC)c(OC)c(OC)c5)cc34)[nH]c2n1 1857648311 BQFKGUMZKNOLJL-UHFFFAOYSA-N 472.501 4.382 0 1 JIAF O=C(COc1ccc(-c2cc(=O)c3ccccc3o2)cc1)NC1CCN(C(=O)c2ccccc2)CC1 1857767176 NQKUQNBHRXUMQI-UHFFFAOYSA-N 482.536 4.260 0 1 JIAF O=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)C[C@@H]2COCc3nc4ccccc4n32)cc1 2356302536 YBOVUXKZLUVIHG-JOCHJYFZSA-N 471.513 4.206 0 1 JIAF NC[C@H](O)CNCCC=CCCCCCCCCCCCCCCC=CCCNC[C@@H](O)CN 2356306759 JJQSBYXMZPCUGK-NSOVKSMOSA-N 482.798 4.159 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC[C@H](C)C3=C(C2)[C@@H](C)CC3)[C@@H]1O 2356471384 VFGJKAXBDKAONV-JEZVONCCSA-N 450.616 4.289 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@H](CC(=O)NCC2CCCCC2)C1 61921009 XJMZNAUDQRBENC-QHCPKHFHSA-N 483.653 4.273 0 3 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@@H]1c1cccc(Cl)c1 95566540 FAQFRDWOVBVEBL-GOSISDBHSA-N 470.772 4.338 0 3 JIAF CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4ccncc4)nc3-c3ccccc3)cc21 3819928 JUQJCDTTZBHMQF-UHFFFAOYSA-N 458.547 4.324 0 1 JIAF CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CCC2(C)C)cc(-c2nnnn2C)c1 3948537 JLDWJHQDXOHRRF-QFIPXVFZSA-N 493.631 4.291 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCCc4c(F)cccc43)C(F)(F)F)cc12 3986256 MDYXACRXKZSUBD-MCMMXHMISA-N 464.415 4.378 0 1 JIAF O=c1n(-c2ccccc2Cl)nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832654 FGBWSBBWLBJRQT-UHFFFAOYSA-N 469.936 4.460 0 1 JIAF COc1cc2nc(N3CCC(Nc4ccc(C(=O)OC(C)(C)C)cc4)CC3)nc(N)c2cc1OC 27524498 HATVRWPBRIORNV-UHFFFAOYSA-N 479.581 4.265 0 1 JIAF COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCO1 27704659 SOCSBCTWUXZMAS-HXUWFJFHSA-N 465.981 4.151 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4nccc(-c5ccccc5)c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 40540413 DKEIJHBYXUNGCD-JXHHNEAKSA-N 452.554 4.153 0 1 JIAF O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2[nH]c(N3CCOCC3)nc2c1 40767522 LKCIPZGUUMUXSA-UHFFFAOYSA-N 463.950 4.481 0 1 JIAF CONC(=O)c1ccc(C)c(Nc2nc(NC[C@H]3CCC[C@H](CN)C3)nc(N[C@@H](C)C(C)(C)C)n2)c1 62260326 LIOSOHYHQPDMTM-FHWLQOOXSA-N 498.676 4.238 0 1 JIAF CCCCCN(C(=O)OC(C)(C)C)c1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1 66077776 GGUUMEFJAWJCJR-UHFFFAOYSA-N 468.558 4.455 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1CCC(OC)CC1 72116923 GWUKPBSUFAMODR-BBHUYCHWSA-N 496.677 4.340 0 1 JIAF O=C(N1CCC(CO)CC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1 73292811 CSRMQNWBLYGBAK-FQEVSTJZSA-N 450.366 4.003 0 1 JIAF COc1ccc(CCN(C)c2nc(NCC(C)C)c3cc(OC)c(OC)cc3n2)cc1OC 82128243 CSJDMMXMJUCTQT-UHFFFAOYSA-N 454.571 4.411 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 95681107 JIQMGVTUKPZWRD-CEYNDMKZSA-N 485.600 4.180 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95726022 FHRVLXHWRIRKLN-YZIHRLCOSA-N 484.662 4.155 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CCN(CC2CCCC2)CC1 95867744 DTSBKGAELJULKZ-RUZDIDTESA-N 479.665 4.386 0 1 JIAF COCCCN1c2sc(-c3ccc(O)c(OC)c3)cc(=O)c2C(=O)C[C@@H]1c1ccc(O)c(OC)c1 95872519 OPIJEXPOZQMNFR-QGZVFWFLSA-N 497.569 4.374 0 1 JIAF O=S(=O)(N[C@H]1[C@@H]2CC[C@@H]1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1 101027563 JLUUIRBCSWTDEQ-OKPHBPIJSA-N 493.094 4.219 0 1 JIAF COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 103176004 BYVUEKAZFHMRAV-JOCHJYFZSA-N 471.966 4.360 0 1 JIAF O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@@H]1c2ccsc2-c2c1cnn2-c1ccccc1 103300422 UQYBIVHGRWMDFK-RUZDIDTESA-N 487.604 4.077 0 1 JIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(Br)c4)c3)ncnc12 114347537 NFSWZORPOVHHLM-UHFFFAOYSA-N 476.334 4.356 0 1 JIAF Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1 169689386 IMDMMHSHFQTNPS-RNIPGJKVSA-N 457.548 4.414 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@H]4[C@@H]4CCCN(C)C4)cc2OCC3)n(C(C)C)n1 204422734 XUSKNOLOZFGDSE-YKSBVNFPSA-N 475.641 4.401 0 1 JIAF CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1 204961467 ZWFAKBMXPFQPIA-UHFFFAOYSA-N 494.539 4.031 0 1 JIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@H](CNc4ccc(Cl)cc4)[C@H](CC[C@@H]21)[C@H]3O 299832322 USAKBUUEKQXLEM-VQCJMPGPSA-N 460.014 4.101 0 1 JIAF O=C(O)c1cccnc1SCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586967553 ARBCVHDOWRJLHH-UHFFFAOYSA-N 474.951 4.403 0 1 JIAF CCOC(=O)c1cc(Br)c2nc(-c3nnsc3NC(=O)OC(C)(C)C)[nH]c2c1 587037177 BAORVHRGFWAOBI-UHFFFAOYSA-N 468.333 4.368 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cc(I)cnc2[nH]1)c1ccc(F)cc1 587170473 DPTSLIQWDBKATK-UHFFFAOYSA-N 494.289 4.169 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)[C@H]1c1ccc(F)cc1 587339431 VYNSWJCFDRXICL-JTHBVZDNSA-N 460.429 4.241 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4ccc(OC)c(OC)c4)Oc4ccc(C)cc41)[C@@H](C2)C3=O 587456333 TYANFTFQTVVJHQ-RPFZEFQRSA-N 472.493 4.367 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cn(-c4cccc(C)n4)cn3)c(=O)c3ccccc23)cc1OCC 587668488 BBRHBSIDAAOUSL-UHFFFAOYSA-N 495.539 4.439 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(I)ccnc2F)N1 587737873 HXXJMFHFKJMCTG-NXSYQRQQSA-N 465.079 4.351 0 1 JIAF COC(=O)C1(c2cccc(Br)c2)CCC2(CC1)NCCc1c(C(=O)O)cccc12 963119356 DMFYLVUQNXJTML-UHFFFAOYSA-N 458.352 4.173 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1ccccc1)c1ccsc1C(=O)O 963149809 QYOLXDXWVJHNQO-HJPURHCSSA-N 486.571 4.441 0 1 JIAF C[C@]1(c2ccc(Cl)c(Cl)c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963669429 VGGLKBBVMKCSNG-FXSPECFOSA-N 499.394 4.370 0 1 JIAF Oc1ncnc2c(-n3cc(CCN4CCC(c5ccc(-c6ccccn6)cc5)CC4)cn3)nccc12 1857611480 IHCQQEZDLLAALX-UHFFFAOYSA-N 477.572 4.400 0 1 JIAF COc1cc([C@H]2c3cc4c(cc3CCN2CCCCCC(=O)O)OCCO4)cc(OC)c1OC 1857635795 VXPHTXBXLFWNBP-VWLOTQADSA-N 471.550 4.076 0 1 JIAF O=C1N[C@H](c2c[nH]nc2-c2ccccc2)Nc2c(I)cc(Cl)cc21 1857636391 LPXIOUXNDWYTKG-MRXNPFEDSA-N 450.667 4.189 0 1 JIAF CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356421350 GZMYDRXMKKTTGL-RREIHVLPSA-N 490.725 4.437 0 1 JIAF C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@H]2[C@H]1O 2356811738 BQHVITXVPAMXAJ-QRTXSKAQSA-N 469.670 4.222 0 1 JIAF CC1=C[C@H](CNC(=O)C2CCCCC2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356816799 HRXYJHXVOQPFSP-JIMJEQGWSA-N 481.705 4.234 0 1 JIAF CCOc1c(NC(=O)c2ccc(N)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2OC(C)C)c1O 2356862264 UYJTYARVUSSZHW-UHFFFAOYSA-N 493.516 4.363 0 1 JIAF COc1ccc(Cl)cc1C[C@]1(C)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 61930466 DYUHSWNZHJDVKN-QHCPKHFHSA-N 462.999 4.412 0 3 JIAF CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 776613 KDOGBESHOPEQQI-JTHBVZDNSA-N 481.593 4.048 0 1 JIAF CCCCN(CC)C(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 3630648 YQNJOTLLJGZWKK-ZEQRLZLVSA-N 454.567 4.272 0 1 JIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4076084 LKWVFPUIFYBPCF-VXQMPNGUSA-N 473.573 4.093 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4081005 BKEBUXBLSJCIJF-RSEQLOHWSA-N 481.955 4.487 0 1 JIAF COc1ccc2ccnc(N3CCN(CCCCNC(=O)c4cc5cccc(OC)c5o4)CC3)c2c1 13679083 IKWFRNZOZWEGCD-UHFFFAOYSA-N 488.588 4.330 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 14294306 TVNLAWCTCXPKQY-PVTYGFSNSA-N 489.697 4.469 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3Cl)cc2)CC1 22935319 VTIOFDJDUXUMLQ-UHFFFAOYSA-N 464.953 4.130 0 1 JIAF COc1ccc(CCN(C)CCCN2CCc3c(C)c(C)c(C)c(C)c3CC2=O)cc1OC 29252729 ZTYGYHZKMBIVKG-UHFFFAOYSA-N 452.639 4.429 0 1 JIAF COc1ccc([C@@H]2C(c3ccccc3)=NN(c3ccccc3)C23C(=O)OC(C)(C)OC3=O)cc1 64510570 ITTKHTDNCYKCIQ-JOCHJYFZSA-N 456.498 4.278 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2CC(F)(F)F)cc1 73223366 QSWGEOMEAZNPPB-AWEZNQCLSA-N 460.522 4.027 0 1 JIAF C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197068 BQMXLRVXFLTCSM-WWEDSPNTSA-N 492.660 4.464 0 1 JIAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC 82216622 YFXNHUBIPMVUJZ-UHFFFAOYSA-N 454.571 4.080 0 1 JIAF Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12 88346089 JJILQPUQVCMGTM-UHFFFAOYSA-N 470.508 4.317 0 1 JIAF Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2ccsc2n1 96172464 QCFKCKIUFCQBBX-FXAWDEMLSA-N 458.591 4.480 0 1 JIAF Cc1[nH]c2c(c1-c1ccccc1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 100808932 AMYXFPWDUQANPV-YXTIXXKGSA-N 454.570 4.395 0 1 JIAF COc1ccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(N4CCNCC4)c3)s2)cc1 118515644 PRSMXWKETDCJLA-UHFFFAOYSA-N 494.038 4.091 0 1 JIAF C[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1cccc(F)c1 146054664 IOAWPXRVIZWFRS-HZPDHXFCSA-N 453.489 4.279 0 1 JIAF CC(=O)c1cccc(-n2c(O)cn(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)c2=O)c1 169717595 CZUAVUPLPQQFSY-UHFFFAOYSA-N 460.273 4.082 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCC(O)(Cc2ccccc2)CC1 221283591 GSVULEKACHMSSZ-UHFFFAOYSA-N 485.005 4.351 0 1 JIAF CCN(CC)C(=O)c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223689984 DQVONNAIRLARBB-IBGZPJMESA-N 460.607 4.217 0 1 JIAF COC(=O)[C@@H]1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]23[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]13 238766335 QDOKOWQZTSIXFC-SAICTFJXSA-N 450.572 4.223 0 1 JIAF Cc1cc(N2CC[C@H](CN3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(C)c(S(C)(=O)=O)c1 299845100 LKZILDARZCXPMS-NHCUHLMSSA-N 469.651 4.270 0 1 JIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccc(Br)nc3[nH]2)CC1 586955038 SFRKJJHHMAQAKK-UHFFFAOYSA-N 471.380 4.442 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(Br)cc2[nH]1 587000261 PJRAFXSAHZOHHU-UHFFFAOYSA-N 451.118 4.056 0 1 JIAF O=c1c(-c2nc3c(O)nc(S)nc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587111016 MUPKZQWHQNBICD-UHFFFAOYSA-N 487.385 4.262 0 1 JIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c(Cl)ncnc5[nH]4)c3n2)cnn1C 587130322 SFBQKCGOUYLAGS-UHFFFAOYSA-N 469.887 4.323 0 1 JIAF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(I)cnc3[nH]2)c1 587242243 PQBYMMCRAOHBIX-UHFFFAOYSA-N 452.252 4.282 0 1 JIAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342198 ZOJUVNKHKOJVAK-UTAZYMRLSA-N 469.509 4.141 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1cc3c(cc1Br)OCCCO3)O2 587370310 DYDGYVFORSCDSI-NFOSPISASA-N 473.367 4.437 0 1 JIAF COc1cc2c3c(c1)O[C@H](COc1ccc(C(=O)c4cncc(Br)c4)cc1)[C@@H](C2)C3=O 587416592 BJVHEYRABJFHBX-TZIWHRDSSA-N 480.314 4.279 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587442381 JBNUCJHONYBMIV-YADARESESA-N 450.535 4.241 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(F)c(Br)cc12 587571754 PJYNTCBTXULDCM-DYESRHJHSA-N 456.223 4.103 0 1 JIAF COC(=O)c1c(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)sc2c1CCC2 587616717 FYSQRMVDZWEBCP-QFQXNSOFSA-N 493.537 4.478 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2ccnn2C)N1 587759764 MQWWUFOXWNGBMM-WAWZGNHOSA-N 481.410 4.281 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587770251 RWHLIEXBUAGJRN-SPLOXXLWSA-N 476.390 4.386 0 1 JIAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587790250 FALVTRHXIVOZJF-QKFKETGDSA-N 478.358 4.287 0 1 JIAF COC(=O)c1noc(C)c1[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587796216 PQFHSJWDFDQVGQ-AMXDTQDGSA-N 459.315 4.497 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnn2c1N[C@H](C)C[C@@H]2C(F)(F)F 587868546 OBAUDGXNYFGGQM-YMTOWFKASA-N 474.365 4.165 0 1 JIAF CCCNC(=O)c1cccc2nc(-c3cc(Br)nn3-c3ncccc3Cl)[nH]c12 653821710 VWUMJWIMJHULDF-UHFFFAOYSA-N 459.735 4.366 0 1 JIAF CC(C)NC(=O)Cn1cc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c2ccccc21 962701774 RSIITSFLQHAGOF-KNQAVFIVSA-N 477.458 4.012 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@@]21NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962964225 ZGXQRGWNLLPDEE-NRFANRHFSA-N 497.311 4.324 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cc(F)c(OC)c(OC)c1)N(C(=O)c1ccccc1N)CC2 963151793 HOMYFCRLZWMWQK-DEOSSOPVSA-N 466.509 4.230 0 1 JIAF CCC[C@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1 1857587960 IWCWUYQOIXPFFC-QHCPKHFHSA-N 457.574 4.231 0 1 JIAF CCOC(=O)c1c[nH]c2c(Cl)ccc(Cl)c2c1=Nc1cccc(NS(C)(=O)=O)c1 1911574881 BIJNDSMKJLYXSF-UHFFFAOYSA-N 454.335 4.255 0 1 JIAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1 2356566416 HCFODIGBUSFTLI-XUVXKRRUSA-N 469.582 4.118 0 1 JIAF CC(C)[C@H](CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)O 2356579893 HEGAQIZAKRFNGS-XQQTUFFFSA-N 494.713 4.226 0 1 JIAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)OC[C@@H]1[C@H](C)O[C@H](OC[C@@H]2[C@H](C)OC(=O)[C@@H]2C)[C@@H]1C 2356747487 ZFWVWJMEIUIICD-GICVPGQUSA-N 464.599 4.083 0 1 JIAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CCC(C)(C)[C@H](OC)O4)c3O)NC(=O)[C@H]2OC)cc1 2356834400 KMVGZHAXSWPDLJ-LRSVOTLPSA-N 497.588 4.185 0 1 JIAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc3c(C)cc(=O)oc3c2)c2ccc(F)cc21 206032362 GXSQPDACGKABGC-DEOSSOPVSA-N 460.461 4.355 0 3 JIAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1 773117 RPJPSWRZMUGPRY-AHKZPQOWSA-N 491.563 4.360 0 1 JIAF CCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1 1543784 PCSBUIIMXNYHLA-UHFFFAOYSA-N 470.525 4.441 0 1 JIAF O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccncc3)cn1)C2 13612995 JLDSXNHKACMUAT-AREMUKBSSA-N 459.509 4.425 0 1 JIAF COc1cc(F)cc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12 42832296 FINTYTPBRFYBCW-ADCSMLMYSA-N 471.617 4.374 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 56874760 LLFIMDUWAVPJEJ-PNJSKGSRSA-N 464.687 4.419 0 1 JIAF in-vitro CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@@H]3CCOC3)c2)CCCCC1 58538153 MERCNGFJQWZGEA-VYCLJVNGSA-N 486.603 4.326 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H]3CCCC[C@@H]3C)cnn2-c2ccccc2)cc1 73163867 AYPVPRGQTUGNOF-PGRDOPGGSA-N 452.580 4.290 0 1 JIAF CCN(CC)c1nc(NCCc2ccc(OC)c(OC)c2)nc(Oc2ccc(OC)cc2)n1 82066210 AWLZSEGSNACMLJ-UHFFFAOYSA-N 453.543 4.191 0 1 JIAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCCCN(C)c3ccccc3)c2cc1OC 82131129 XETYQMAFGCVPDU-IBGZPJMESA-N 451.571 4.176 0 1 JIAF CCCc1nc2c(NCCc3ccccc3F)ncnc2n1CCCCOC(=O)C(F)(F)F 82180993 VPCHHPUBBZHTPP-UHFFFAOYSA-N 467.467 4.458 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccc(O)c2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181116 OQZKBAXUJDDGST-UHFFFAOYSA-N 476.968 4.477 0 1 JIAF O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1cccc3ccccc13)C[C@H](Cc1ccccc1)N2 82204991 ZUJAUXVETWGQEA-DEOSSOPVSA-N 478.552 4.453 0 1 JIAF COc1cc(N2CCCN(C(C)=O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84617222 ZMJJILCKXBSNCK-UHFFFAOYSA-N 481.622 4.162 0 1 JIAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](C2)[C@H](c2ccc(/C=C/c4ccccc4)cc2)[C@@H]3CO)cc1 95598966 NUNOLATUTKCNJB-KQXNXAOQSA-N 483.568 4.069 0 1 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C=C[C@H]3[C@H]1C5 96932835 JYYKOIOZVZRBIF-YCGWHSRDSA-N 482.502 4.054 0 1 JIAF O[C@@H]1CCN(Cc2cccc([125I])c2)C[C@H]1N1CCC(c2ccccc2)CC1 102298037 UBVKSFDICLMPLH-FFTGIIMBSA-N 474.403 4.106 0 1 JIAF COc1ccc(C2=NO[C@@H](Cc3ccc(OCCN4CCCCC4)c(OC)c3)C2)c(OC)c1 103213613 NVMUHUSSOJAJKL-NRFANRHFSA-N 454.567 4.313 0 1 JIAF CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 103247325 MUQYLFVKOOMXLU-ZNTNEXAZSA-N 499.106 4.117 0 1 JIAF COCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C(=O)O)cc1 115232982 AJWNWZNCQIXGSC-UHFFFAOYSA-N 470.366 4.204 0 1 JIAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@]21NC(=S)N(CCC(F)(F)F)C1=O 140936322 CLSWHUOMCGBJCC-VJTJOGOTSA-N 482.568 4.471 0 1 JIAF Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)n[nH]1 142880719 KDKOAASLSAXLGH-UHFFFAOYSA-N 450.572 4.137 0 1 JIAF O=S(=O)(N[C@@H]1[C@@H]2CC[C@@H]1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1 169362737 JLUUIRBCSWTDEQ-WKWQBDCWSA-N 493.094 4.219 0 1 JIAF CC(C)S(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1 202013737 CXRWTDRYOGHWRG-UHFFFAOYSA-N 455.565 4.018 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccccc2F)[C@]12C(=O)Nc1ccc(F)cc12 299849930 YPGIJVQKJKYNOM-SLSDLSHTSA-N 450.441 4.280 0 1 JIAF CC[C@H](CO)N(Cc1ccc(O)c(OC)c1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]21 299883794 RZZCAPLDRZUNGX-UNFVZFBMSA-N 457.611 4.288 0 1 JIAF COc1cc(-c2nc3cc(N)c(N)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995730 NIWDKSXEVGNLRT-UHFFFAOYSA-N 482.338 4.183 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(COc5ccc(F)cc5)[nH]c4c3)cc2)CC1 587169288 ATBSZWGCVSIHMI-UHFFFAOYSA-N 473.552 4.281 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(C(CCC(=O)O)=COc4ccc(Br)cc41)[C@@H](C2)C3=O 587421051 ZZUDVOCULCHFDS-KSFYIVLOSA-N 457.276 4.242 0 1 JIAF O=C(c1[nH]nc(Br)c1Br)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657492 WGIHJSKZVVZIGT-UHFFFAOYSA-N 492.102 4.139 0 1 JIAF COC(=O)c1cc(Br)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)[nH]1 587683883 XQABHKUROIMZJA-WNWIJWBNSA-N 460.141 4.263 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@]1(CCCC(=O)c3cccnc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628792 QJCNIPGCURXYGY-RXFWQSSRSA-N 464.518 4.141 0 1 JIAF COc1cccc([C@]2(c3ccc(C(=O)O)cc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962768375 RGWMUTXCXZSDSV-QPPBQGQZSA-N 455.432 4.331 0 1 JIAF Cc1nc(COc2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)no1 963184769 UBJLNWFLMDKHJF-HKUYNNGSSA-N 467.831 4.318 0 1 JIAF Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1[C@@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963818153 RLLMJEIAWWHJKJ-NDEPHWFRSA-N 483.616 4.006 0 1 JIAF Cc1c(C(=O)NCCCN2CCCC2)sc2[nH]cnc(=Nc3ccc(F)cc3OC(C)C)c12 1857558313 SYUYQRZJGOEERQ-UHFFFAOYSA-N 471.602 4.307 0 1 JIAF Cn1cc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)c2ccccc21 1857589919 MADLZLNHGGOSPB-UHFFFAOYSA-N 493.611 4.009 0 1 JIAF CCCc1c(-c2nc(-c3ccc([C@H](O)CNCCC(=O)O)cc3)no2)noc1-c1ccccc1 1857592583 JBVFAFKPHVNVMK-HXUWFJFHSA-N 462.506 4.109 0 1 JIAF CN(C)CCCNCC12c3ccccc3C(CNCCCN(C)C)(c3ccccc31)c1ccccc12 1857621200 GYZUNPOPPCVQAO-UHFFFAOYSA-N 482.716 4.065 0 1 JIAF CC(=O)O[C@H]1CC(C)=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)C=C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]12 2356497195 DRNBOVKQXCXQLA-BBWCHKKCSA-N 464.599 4.127 0 1 JIAF C[C@@H]1CC=C2C(CO)(CO)CCC[C@]2(C)[C@@H]1CC[C@H](CCO)COC(=O)C=Cc1ccc(O)cc1 2356617897 WKYXCYBYTMQMJO-ZNTDAKJHSA-N 486.649 4.471 0 1 JIAF COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1 36389049 KWMLWFYCMMSPDQ-QZZOCWIMSA-N 482.580 4.480 0 3 JIAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3S(=O)(=O)Cc3ccccc3)on2)c(C)c1 61902361 IHOZAJGZYAXGHD-JOCHJYFZSA-N 469.563 4.301 0 3 JIAF Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)C[C@@H]2N1CCN(CCN2CCN(C(C)C)C2=O)CC1 26659068 RYLUFOUUBWPVCW-BDYUSTAISA-N 464.629 4.474 0 1 JIAF CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCCC(N)=O)C1CCCCC1 28822773 XUYIOELVCRUWKB-UHFFFAOYSA-N 481.622 4.410 0 1 JIAF C[C@@]1(C[C@](O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21 28824208 GCRLBLALCUKJDG-ZEQRLZLVSA-N 472.511 4.162 0 1 JIAF COC(=O)c1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O 36485849 MRHVTPYHHVRCMW-UHFFFAOYSA-N 462.637 4.192 0 1 JIAF O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(Cc4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]1 38515460 YHILWILQPUHORD-UHFFFAOYSA-N 474.275 4.455 0 1 JIAF Cn1cc(NC(=O)c2cc(NC(=O)C(C)(C)C)cn2C)cc1C(=O)NCCc1c[nH]c2ccccc12 43016795 JVQJRHFVBZHFRD-UHFFFAOYSA-N 488.592 4.054 0 1 JIAF COC(=O)[C@H](Nc1nc(SCC(=O)NC2CCCCC2)nc2ccccc12)c1ccccc1 73417383 IVEBTKQOZBFQJF-JOCHJYFZSA-N 464.591 4.497 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CCN(CC2CC2)CC1 95865216 DCOUWGQSOHJRGY-RUZDIDTESA-N 473.617 4.120 0 1 JIAF CCC(CC)Nc1cc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(C)=O)cn2)c(C)cc1C(N)=O 103027753 ICWIHFMEULLYAE-VXKWHMMOSA-N 491.636 4.222 0 1 JIAF CNc1ccc(-c2nc(=O)n(CC[C@@H]3CC(C)(C)CO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103130220 SRXZTYXSCXTZAL-LJQANCHMSA-N 499.575 4.247 0 1 JIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OC[C@H]1CCCO1)CC2 144136074 SQMXNSFGNVCEMR-QGZVFWFLSA-N 457.498 4.192 0 1 JIAF CONC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccccc2C)[C@H]1c1ccc(Cl)cc1 199883929 ZIPNRGLYTDVRRK-SFTDATJTSA-N 462.999 4.413 0 1 JIAF COc1cc(OC)cc(N(Cc2nccn2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204146169 XZSXONRVTYXHDG-UHFFFAOYSA-N 455.522 4.119 0 1 JIAF COC(=O)NC1(c2nc(-c3ccc(C)c(NC(=O)c4cnc5cc(C)ccn45)c3)no2)CC(F)(F)C1 206127521 VMPUVVKGRPJUIX-UHFFFAOYSA-N 496.474 4.234 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1 299877231 GXUAJHLNNYZLRV-PSUQPPDWSA-N 494.975 4.169 0 1 JIAF CCN(CC)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1 473117531 ZMZNMRJHXUNOEL-UHFFFAOYSA-N 483.556 4.453 0 1 JIAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)c1 586935211 GDZYQCSSRUUPQL-UHFFFAOYSA-N 451.268 4.026 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@H]2CCCC[C@@H]21 586957445 AOKMLCGNYQWXCB-YNJKOYDBSA-N 480.634 4.090 0 1 JIAF COC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1OC 587024615 BQGJBYWYCSMNTB-IPELMVKDSA-N 453.564 4.495 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587051357 WEDFPBIEFHZEFH-CMDGGOBGSA-N 481.984 4.439 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2c3c(nc4cccc5c4c3-c3ccccc3C5=O)C[C@H]2[C@@H]1C(=O)O 587104790 ITQQFJTULBVXMM-SAHWJRBASA-N 456.498 4.406 0 1 JIAF Cc1cc(Br)cc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c12 587183624 FNOOGAWYKZAXNL-ZDUSSCGKSA-N 456.125 4.481 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1 587183662 GDNOTQASAQDVCS-SNVBAGLBSA-N 477.531 4.221 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CO)cc2[nH]1)OCc1ccccc1 587203584 LWDAZIYNBGFRFS-QHCPKHFHSA-N 459.502 4.156 0 1 JIAF CN(C)C(=O)c1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587218481 JLNDVKCSLLYLPW-FQEVSTJZSA-N 480.565 4.354 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(F)cnc(Br)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239424 KNDXELZHLNXFEU-NOPHNCEQSA-N 469.355 4.415 0 1 JIAF CCOC(=O)/C(=C/N(C)C)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572709 QCOXDQWXEIDQBJ-XVEBPYAOSA-N 459.498 4.258 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Oc2ccccc2)cc1)C(O)O 587609266 NZYHRCMUERGVQG-HOFKKMOUSA-N 456.450 4.352 0 1 JIAF COc1cc(Br)c2c(c1)NC(=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587678212 CBKXCWKDACXTAQ-ASCAZGACSA-N 470.136 4.089 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(COc3ccccc3C(N)=O)o2)N1 587751385 YEVWUNLSAYYCOG-GTJPDFRWSA-N 459.315 4.483 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587775138 QXTTXEVVGOMRHB-JOESEQLDSA-N 497.405 4.279 0 1 JIAF CCOC(=O)C[C@@]1(c2cccc(F)c2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962617151 BORXUSWLKZYXNX-WXVAWEFUSA-N 499.535 4.472 0 1 JIAF CC(C)(C)OC(=O)N1CCO[C@@H]([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)C1 962953108 KHBLHGKANBJABB-MJGOQNOKSA-N 456.505 4.034 0 1 JIAF CCOC(=O)C1(C(=O)OCC)CCC2(CC1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962957182 MFEYUDQSEGRXHJ-UHFFFAOYSA-N 483.527 4.239 0 1 JIAF CCSC[C@@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962965988 JKGSTBMUCJNWSY-ZUSMLRIVSA-N 489.977 4.093 0 1 JIAF COc1cccc(CN2C=C[C@]3(NCCc4nc5ccccn5c43)[C@@H](Cc3ccc(F)cc3)C2=O)c1 962988587 OZBBNEFSJLHNSJ-OUTSHDOLSA-N 482.559 4.238 0 1 JIAF O=C(NCCC(=O)N1CCCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772576004 HGKWHUSZMPWWCF-UHFFFAOYSA-N 458.440 4.183 0 1 JIAF C[C@@H](NC(=O)N1CCc2cnc(NC3CCN(C)CC3)nc2C1)c1ccc(Cl)c(Cl)c1 1772577180 YAPHYTGMHOVSIV-CQSZACIVSA-N 463.413 4.118 0 1 JIAF CNC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CCC[C@@H](O)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772577189 YXNGTDRFLLPBOY-DKZVUGQWSA-N 498.002 4.227 0 1 JIAF Nc1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cc1 1772604812 XNTHPGDAQFDSIB-UHFFFAOYSA-N 450.546 4.149 0 1 JIAF CON(C)C(=O)c1ccc(-c2csc3c(N(C)C4CCN(C(=O)OC(C)C)CC4)ncnc23)cc1 1772628341 CMKFHPJSHVAITK-UHFFFAOYSA-N 497.621 4.437 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@H]2c2ccc(F)c(F)c2)oc1Cl 1857564839 CZIVUSJISIAXJB-ZBEGNZNMSA-N 455.292 4.141 0 1 JIAF O=C(CC1CCOCC1)Nc1cccc2c1CC[C@@H]2N1C[C@@H]2CC[C@H](C1)N2C(=O)C1CCCC1 1857595515 ZNRQHTDFPUXSMN-VRUMLPLGSA-N 465.638 4.295 0 1 JIAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NCc3cccs3)c3nc(-c4cccnc4)sc3C[C@@H]12 2356321195 VGSDAKZQVYCSIW-KHVGEYPHSA-N 497.686 4.389 0 1 JIAF C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@H]1CC[C@H](O)[C@H]2CC(=O)NCc1ccco1 2356475276 VVOQUOYGZOPTET-OGUXGBGESA-N 467.606 4.464 0 1 JIAF CC(C)(O)[C@H](O)CC[C@H](CO)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356630775 CZFZDSXRUODOJQ-IISKEYPRSA-N 490.725 4.488 0 1 JIAF CCCC=CC=CC[C@@H]1C[C@H](O)[C@@H]2C=C(C)C=CC=C[C@H](O)C[C@H](O)CC=CC=CC(=O)N21 2356787518 UZWHYVNVJGOQJX-VKINHPFQSA-N 453.623 4.306 0 1 JIAF CC(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 61905456 DVYVFHPOMBQUAL-AREMUKBSSA-N 470.635 4.146 0 3 JIAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC 772562 BGEDQRMELZEDPE-JTHBVZDNSA-N 495.963 4.356 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1F 790339 XWEYWSUIKZDVSP-NOZRDPDXSA-N 482.596 4.260 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045280 FXHPYCWARSRSTE-OCDQVXHZSA-N 495.982 4.357 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153612 LUGOMMCMZMAXRH-JKJMAWGESA-N 488.584 4.296 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4153631 WPFZZAUDBGXWOO-MCOVPRHSSA-N 488.584 4.296 0 1 JIAF O=C1CN(S(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCN1Cc1cc2cnccc2[nH]1 13493293 LUQYPMOKZIGETK-UHFFFAOYSA-N 493.035 4.039 0 1 JIAF COc1c([C@]2(O)COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)ccc(O)c1CC=C(C)C 14727578 LOSOBLQRULSHHL-AREMUKBSSA-N 454.519 4.292 0 1 JIAF biogenic CN(C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCC1 29406426 ODSKHBXLHLMOTH-NRFANRHFSA-N 461.610 4.431 0 1 JIAF CSc1ccc(C2=C(c3ccc(OCCN4CCOCC4)cc3)C(=O)N3CCC[C@H]3C2)cc1 29408748 VRTMNLMRGAATJJ-QFIPXVFZSA-N 464.631 4.425 0 1 JIAF CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN(C)C(C)=O)cc1 35921525 IHHUJYRBHNKJIO-UHFFFAOYSA-N 464.547 4.189 0 1 JIAF Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Br)c3)cc2)no1 40949824 QPECIPZOCWPNBP-UHFFFAOYSA-N 467.370 4.355 0 1 JIAF COc1ccc(-c2coc3cc(OC[C@H](O)CNC4CCCCC4)ccc3c2=O)cc1OC 49089768 PSBRBCLZHLONKH-LJQANCHMSA-N 453.535 4.139 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)no2)CCCCC1 64538976 DDSJVMZLEUXJNA-XZOQPEGZSA-N 477.596 4.399 0 1 JIAF COc1ccccc1N1CCN(C[C@H](O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 73141994 YUBWOKAEYHAYET-DEOSSOPVSA-N 492.591 4.212 0 1 JIAF CC1=C(C(=O)N2CCNC(=O)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21 95572411 CXTFXWCECRLKQA-VQTJNVASSA-N 487.412 4.384 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(C)c2oc(=O)c(-c3ccc(OC)c(OC)c3)cc2c1 95594389 CLRFEGHWEYFFJW-JOCHJYFZSA-N 494.569 4.142 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1)O2 95699881 KBAXATUKCMCJRY-BUEREQSYSA-N 489.616 4.109 0 1 JIAF CC[C@@H](c1cccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1)c1c(O)c2ccccc2oc1=O 100364576 QLWCXHBZDCQZFT-SWHJIRTISA-N 455.510 4.429 0 1 JIAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 104421156 XXPBRHJWEKIIML-AHWVRZQESA-N 497.680 4.456 0 1 JIAF CC[C@@H](C)NC(=O)[C@H]1CS[C@@H](c2cccc(F)c2)N1C(=O)c1cc(OC)c(OC)c(OC)c1 169303772 QKMIKDMANNWRNY-NLWZSEAUSA-N 476.570 4.023 0 1 JIAF NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3nccnc3-4)cc2)CC(O)(C2CC2)C1 169703892 OFNWQVSLGHRSNF-UHFFFAOYSA-N 451.530 4.113 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCn2c(c(O)n(CCc3ccccc3)c2=O)C1 169724953 NWNSGWRFGFDEJG-UHFFFAOYSA-N 454.530 4.313 0 1 JIAF Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@@H](Cn6ccnc6)C5)cc34)ccc2n1 200850997 YAWQPIVMATULFK-DYESRHJHSA-N 453.550 4.302 0 1 JIAF Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(C(F)(F)C(F)(F)F)[nH]2)cn1 218561731 VHIRQTTUFQZGEX-UHFFFAOYSA-N 471.386 4.381 0 1 JIAF CNC(=O)N1CC=C(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220327039 KQHSXXCPULIVHU-UHFFFAOYSA-N 457.513 4.200 0 1 JIAF CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(O)cc(C(C)(C)C(F)(F)F)n2)c1O 299838957 ROBOHFYBTNAIJX-UHFFFAOYSA-N 453.870 4.307 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NC[C@@H](O)CC 299886518 XHQBGKXZZQIEDB-LVXYXVKQSA-N 485.419 4.367 0 1 JIAF CCN(CC)CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587339406 QEDGUNNEVIYONF-NAKRPHOHSA-N 474.532 4.474 0 1 JIAF COc1cc2c3c(c1)O[C@](CSc1n[nH]c(C)n1)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587448000 GYPRZCCOTAEQDL-HRAATJIYSA-N 472.364 4.319 0 1 JIAF COCCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587684320 PHMBXPPPBLAIHJ-BIBXISHDSA-N 498.190 4.122 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(Cl)cc12 587697125 LYFMNTDRFPLLQM-CFMSYZGJSA-N 451.723 4.438 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(n2)OCCN3C(=O)C(C)(C)C)N1 587776306 XEIZDAYRANDOEB-HXPMCKFVSA-N 462.363 4.378 0 1 JIAF CCOc1ccc(NC(=O)CCC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 587868193 WYCQCEPSJHYLGG-UHFFFAOYSA-N 462.428 4.430 0 1 JIAF CCCCn1nc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c2ccccc2c1=O 587869466 IPRBZXRCDSFBSB-UHFFFAOYSA-N 471.439 4.171 0 1 JIAF COc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(COc4ccccc4)nn3)cc1)CC2 653717510 DJUTVRVEZTWNAN-UHFFFAOYSA-N 470.573 4.464 0 1 JIAF Cc1cc(-c2nnc(SCCCN3C[C@@H]4CCN(c5ccc(C(F)(F)F)cc5)[C@H]4C3)n2C)on1 653730852 MRFCADRSWRCQFQ-LPHOPBHVSA-N 492.571 4.490 0 1 JIAF COc1ccc(CNC(=O)c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)cc1 653767529 ZQXYHNKKWDZDRU-UHFFFAOYSA-N 483.524 4.278 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1c(NCc3ccccc3)nc3ccccn3c1=O)N(C)[C@H](C)C2 962623304 KFRGRZQUQLUJHV-DWXRJYCRSA-N 470.573 4.290 0 1 JIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)C1([C@H]3[C@H]4C[C@@H]5[C@@H]3[C@@H]3C[C@H]5[C@H]4[C@H]31)N2C(=O)OC(C)(C)C 962701162 BSVBLHOATRCFPY-LDXWENCTSA-N 465.565 4.450 0 1 JIAF Cn1c([C@]2(c3ccncc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)nc2ccccc21 962923807 GHNBXEPLWJEXRE-ABYGYWHVSA-N 492.535 4.357 0 1 JIAF O=C1c2ccccc2[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2cccc(Br)c21 963222507 GNFHTQYWQDTLLE-GJZUVCINSA-N 485.337 4.433 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(c2cccnn2)CC1 1772598062 PLXHNCLRUJUHGD-UHFFFAOYSA-N 480.450 4.193 0 1 JIAF CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1 1772601447 KPWRBPFFYQOVKW-GOSISDBHSA-N 491.983 4.276 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@H](Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2 1772613441 WGCUDLXQJIKMMP-HXUWFJFHSA-N 450.942 4.493 0 1 JIAF Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CCCC3)cc(N[C@H]3CC[C@](C)(O)CC3)n2n1 1857565144 ZUMMOQSATUXNEA-AJHAWQTOSA-N 475.572 4.493 0 1 JIAF CC(C)CC(=O)O[C@@H]1[C@H](O)C(C)(C)[C@@H]2CCC3=C(CC[C@]4(C)[C@H]([C@H](C)O)CC(=O)[C@]34C)[C@@]2(C)[C@H]1O 2356464842 UUZGDUUMSXNTFL-ITJGZJRSSA-N 490.681 4.195 0 1 JIAF COc1ccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2ccc(Cl)c(C)c2)cc1OC 101800155 FSVXCAROPJLGDP-UHFFFAOYSA-N 498.996 4.368 0 3 JIAF CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 776618 GTKCBCFTGRDZAX-GMAHTHKFSA-N 497.661 4.213 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2OC)c(OC)c1 4080893 JWRTUWABPDMCOR-XNMGPUDCSA-N 489.572 4.187 0 1 JIAF COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccc(OC(C)=O)cc1 13827449 KCLZGFFHZQQZJL-CLJLJLNGSA-N 479.529 4.179 0 1 JIAF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccncc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1 27647743 YLGSFAOEFWUIKO-MHZLTWQESA-N 495.583 4.481 0 1 JIAF Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccn4)n2C)CC3)no1 28712468 PZBTVBSLNQDOCG-UHFFFAOYSA-N 460.607 4.424 0 1 JIAF CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1 29038342 GSVDMIHCJGKTJI-UHFFFAOYSA-N 467.620 4.436 0 1 JIAF CC(C)(N)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 29465124 PWKGJMUWBXQUAM-AREMUKBSSA-N 469.629 4.111 0 1 JIAF COc1ccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1NS(C)(=O)=O 34272275 WTSMHXPVVATNPR-UHFFFAOYSA-N 483.634 4.257 0 1 JIAF O=C(C[C@@H]1CCCCN1c1cc(-c2ccccc2)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35275885 GBJQTVOLZGSIES-QFIPXVFZSA-N 496.571 4.123 0 1 JIAF NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12 45253856 SCODXNNXABJQIY-JOCHJYFZSA-N 471.414 4.004 0 1 JIAF NC(=O)c1ccc(CN2C(=O)c3ccccc3[C@@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 66114159 JSAYTYAEQRTBMM-MHZLTWQESA-N 476.960 4.085 0 1 JIAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cccc(C)c1 82146092 ZWLCSUYJQCYLLX-HSZRJFAPSA-N 471.605 4.124 0 1 JIAF C[C@@]1(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)N1CCc1ccccn1 95553716 LLSVHDOQSGNTLD-DEOSSOPVSA-N 469.463 4.210 0 1 JIAF O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CNC2)cc1F 95584567 YJAPVNQINMVFQU-UHFFFAOYSA-N 475.354 4.264 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)CC1CCCC1 95700726 DPJKDVHRAOEIMP-OSWQYVSFSA-N 469.601 4.230 0 1 JIAF CCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@@H](C)CO)n1C 96285621 CHZUSSNZJIMELS-YADARESESA-N 458.643 4.336 0 1 JIAF COc1ccccc1OCCN1CC[C@@H](COc2cccc3[nH]c4ccccc4c23)OCC1=O 96939452 OVWICAGNIUPMNS-IBGZPJMESA-N 460.530 4.405 0 1 JIAF CSc1ccc([C@H]2[C@@H](C(=O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 100287519 UCCUWMISPXSPNY-OALUTQOASA-N 451.573 4.029 0 1 JIAF COCCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CNCCO1 114822040 QZBVKLMNPZNSEU-HNNXBMFYSA-N 479.364 4.073 0 1 JIAF C[C@@H](Nc1ccc(F)c(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116739280 ADQKWHMLZWYXPE-CQSZACIVSA-N 473.932 4.297 0 1 JIAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@]1(c2ccc(F)cn2)CCCN(C)C1 142606960 VMCCWWHYBWCZMI-HXUWFJFHSA-N 457.493 4.321 0 1 JIAF N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1 169348759 WCWLNMZXDGBSSK-OYRHEFFESA-N 473.577 4.014 0 1 JIAF CNC(=O)c1ncccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169696683 ZYHYOJHMMXGWLA-ISKFKSNPSA-N 489.597 4.367 0 1 JIAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cncs4)cc3)C2)ccn1 169709438 UHSZEDWSMDLJBW-LAUBAEHRSA-N 452.580 4.474 0 1 JIAF COc1cc(OC)cc(N(CCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204150525 XNCPXNXXBVMOTI-UHFFFAOYSA-N 486.498 4.338 0 1 JIAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219953337 IKCBQQSZKXPNLW-BPCUIQQOSA-N 461.555 4.410 0 1 JIAF in-vitro CCCc1cc(=O)oc2c1c(OCCN1CCOCC1)cc1oc(-c3noc(C(F)(F)F)n3)cc12 299854748 BFFBHSZFFNDKMN-UHFFFAOYSA-N 493.438 4.272 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299875663 DGVHBGXKJJVKGL-TYCQWZJGSA-N 482.394 4.339 0 1 JIAF Cc1cc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2cc1Br 586945535 HVNCEKWEDBNQTP-UHFFFAOYSA-N 452.355 4.434 0 1 JIAF O=c1c(-c2nc3nc(Br)ccc3[nH]2)cc(Br)cn1Cc1ccccc1 587007488 ZHOFCZJBAPOIIF-UHFFFAOYSA-N 460.129 4.360 0 1 JIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4ccc(Br)nc4[nH]3)o2)c1 587157229 JGTQSVJEOXYSQR-UHFFFAOYSA-N 467.096 4.457 0 1 JIAF CN(C)C(=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587158492 ZEARCMVLHFIOLE-UHFFFAOYSA-N 458.291 4.002 0 1 JIAF COc1ccc(Cn2cc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)nn2)cc1 587342654 OVZWQXXLGOXLOA-AZGAKELHSA-N 459.477 4.454 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)c(O)c1 587572260 UPUXRSWMPPBZCN-YLJYHZDGSA-N 460.223 4.405 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2cnn(C)c2)N1 587756686 DUQKYCGXYRLBLD-OWDMVUQNSA-N 481.410 4.281 0 1 JIAF COc1ccc([C@@H]2NCCc3c(C)ccnc32)cc1Cn1nc(C)c(I)c1C 963074863 YJJKYZXWNUCEAX-NRFANRHFSA-N 488.373 4.100 0 1 JIAF Cc1ccccc1[C@]1(c2c[nH]c(C(=O)NCc3cccs3)c2)NCCc2c(C(=O)O)cccc21 963119325 DJUVIFSNSCGKGF-MHZLTWQESA-N 471.582 4.450 0 1 JIAF COc1cc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc1OC(F)F 963155442 YKKXORFJTLUGJJ-IUODEOHRSA-N 456.467 4.089 0 1 JIAF NC[C@@]1(c2ccc(Cl)c(Cl)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191289 GXOLYAWEVOEDTM-RDJZCZTQSA-N 453.675 4.467 0 1 JIAF CCCOc1ccc([C@@]2(CCC(=O)OCC)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963234333 UPSCXEVWXMKLDW-SHQCIBLASA-N 462.546 4.209 0 1 JIAF CCOC(=O)[C@@]1(c2cccc(OC)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411517 BIRWWJAOARHOPQ-PWUYWRBVSA-N 498.535 4.135 0 1 JIAF Cc1nc2ccccn2c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963417879 QVDYFWBVRIUOLL-OFVILXPXSA-N 450.498 4.365 0 1 JIAF CO[C@@H]1C[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCC4)c3=O)c2C)O[C@@H](C(C)(C)C)C1 1772579909 VGPBTPMZOFDBDS-FGTMMUONSA-N 460.575 4.050 0 1 JIAF COC1=CC(=O)N(CCCNc2ccnc3cc(Cl)ccc23)[C@@]1(O)Cc1ccc(OC)c(OC)c1 1772602975 GOCUQUJYJLLXQX-AREMUKBSSA-N 497.979 4.011 0 1 JIAF CO[C@@H]1[C@H]([C@](C)(O)C(C)(C)C)[C@H]2CC[C@@]13Oc1c(O)ccc4c1[C@@]31CCN(CC3CC3)[C@H](C4)[C@H]21 1772604746 WBANCDNNDMMESV-SNXDJYQQSA-N 467.650 4.270 0 1 JIAF C[C@@H](c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(C)c1ncc2c(=N)[nH]c(=N)nc-2[nH]1 1857604479 LUZGLIPUKKBNNH-LBPRGKRZSA-N 471.443 4.085 0 1 JIAF COC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2[C@H]1CC(=O)c1ccc(Cl)cc1 1857771652 GAIJIIJTVYDRCS-CYBMUJFWSA-N 466.715 4.203 0 1 JIAF COc1ccccc1CNC(=O)c1ccc2nc(C)c(N(C)Cc3ccc(NC(C)=O)cc3)n2c1 61905433 YWAFYHIDFZTVHK-UHFFFAOYSA-N 471.561 4.176 0 3 JIAF COc1ccccc1CN1CC(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2128758 MIBWZNPNBQFEND-SMSORMJASA-N 495.579 4.417 0 1 JIAF biogenic CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4051228 MDCALLQCTVRJPI-BPUDTRNYSA-N 479.577 4.303 0 1 JIAF O=c1c2[nH]c(-c3ccc(Cl)cc3)cc2nc(O)n1CCN1CCN(c2ccccc2Cl)CC1 13641898 DMQPHRQAXQYLGW-UHFFFAOYSA-N 484.387 4.226 0 1 JIAF COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(Cl)c5c4)C3=O)cc2c1 26569713 OVNAHQFKHOJAIQ-QHCPKHFHSA-N 495.988 4.129 0 1 JIAF CC[C@H]1O[C@@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@](C)(CC)[C@H](OC(C)=O)C3=C3OC(=O)C=C1[C@@H]32 31897553 VYYRJRLCQZXBHV-GMSYZWPESA-N 458.551 4.228 0 1 JIAF COc1ccc(-c2ccc(CNCc3ccsc3)cc2)cc1S(=O)(=O)NCCN1CCCC1 45323205 HSXCEWYETKUTHF-UHFFFAOYSA-N 485.675 4.088 0 1 JIAF CCC[C@H](Sc1nc2ccc(OCC)cc2s1)C(=O)NS(=O)(=O)c1ccccc1 72175698 JIULGMLVCCXVLC-KRWDZBQOSA-N 450.607 4.461 0 1 JIAF CCCCN(CCCC)CCNC(=O)CNC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084906 KWCAIKPONJNRQC-UHFFFAOYSA-N 450.583 4.243 0 1 JIAF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3ccco3)s2)c1 82166272 XBOCKEBPSRCIEP-UHFFFAOYSA-N 465.535 4.092 0 1 JIAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179431 CBJBIEZYHRWKBN-UHFFFAOYSA-N 458.541 4.300 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccc(O)c2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187093 QATBUWDRRIZQBI-UHFFFAOYSA-N 474.540 4.005 0 1 JIAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1Cc1ccncc1)C[C@H](CC1CCCCC1)N2 82206478 VKUDEKVCWUKIRB-QFIPXVFZSA-N 451.615 4.210 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82210874 OJYIGUCDBBSENO-NQIIRXRSSA-N 481.033 4.454 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@H]3C(=O)NC[C@@H](C)O)ccc2c1 82220163 RMCLIQZTVNUJTQ-NJPOAPHHSA-N 496.648 4.015 0 1 JIAF CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C 95872745 RFSXMDVZFWHRJB-RKGZYEPBSA-N 495.664 4.397 0 1 JIAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 95901860 GAKFIKLLFOVZGV-BFAWKISMSA-N 497.567 4.303 0 1 JIAF COC(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170232 SECOQWXIUDXWBA-UHFFFAOYSA-N 464.880 4.500 0 1 JIAF CCCCNCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNCCCC)ccc1-2 96938151 IQRXYYNZQKANPC-UHFFFAOYSA-N 464.610 4.335 0 1 JIAF Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](CN2CCOCC2)C1 101107707 WQHCMGAEWPSKCB-AFARHQOCSA-N 469.589 4.383 0 1 JIAF C[C@@H](COC(=O)N1CCc2cc(S(C)(=O)=O)cc(F)c21)C1CCN(C(=O)OC(C)(C)C)CC1 103259822 AOSPHWIRDWKZNF-HNNXBMFYSA-N 484.590 4.012 0 1 JIAF CC[C@H](O)[C@@](CC)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21 208172251 ASILSYVNRKIGPS-VQTJNVASSA-N 473.492 4.490 0 1 JIAF CCCCCCC(=O)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 253637415 IGWSACAMCHLYDB-WAPXBTIDSA-N 451.607 4.479 0 1 JIAF CCC(O)(CC)C1=C[C]2N/C(=C3/N=Nc4ccsc43)C=C2C(OCCN2CCOCC2)=C1 584904659 NQEMOPAYXFIZMK-UHFFFAOYSA-N 453.588 4.299 0 1 JIAF in-vitro COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(N4CCN(C)CC4)cc3[nH]1)C(=O)OC2 586915029 FZTGNIGCGAZTDS-ZWSORDCHSA-N 490.604 4.129 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C(F)(F)c5ccccn5)[nH]c4c3)cc2)CC1 587090208 NQDWKKFQKZVVDA-UHFFFAOYSA-N 490.558 4.140 0 1 JIAF COc1cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1OC 587106409 AXRNTLVGORDZFZ-HNNXBMFYSA-N 455.458 4.125 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2ncc(I)cc2[nH]1 587179900 AWCVPORXURAVFM-ZETCQYMHSA-N 493.090 4.002 0 1 JIAF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4ncc[nH]c-4n3)c2o1 587186019 DUNQAKNAVQSROE-UHFFFAOYSA-N 499.110 4.172 0 1 JIAF NC(=O)[C@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325253 XGUNOAGYUZCDSB-SIKLNZKXSA-N 456.267 4.034 0 1 JIAF COC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348841 SKZUXZBNJNUYJG-BVAGGSTKSA-N 461.445 4.449 0 1 JIAF CCOC(=O)C1=C[C@@H](COc2ccc3ccccc3c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)ON1 587401992 UXCVVKPKXVMHJI-BXKMTCNYSA-N 474.513 4.166 0 1 JIAF CN(C)CCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587495900 GSNHEOQMBGMODH-XMMPIXPASA-N 469.379 4.097 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCO)cc1Br 587537651 ABLPGLAEDZEKAT-DENIHFKCSA-N 457.276 4.229 0 1 JIAF CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542574 AFKVBXKQRDAUJO-DENIHFKCSA-N 478.444 4.313 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCCCC2)nc2ccccn2c1=O 587589003 MNODCPNIZDDLBB-BWKNWUBXSA-N 469.497 4.093 0 1 JIAF O=C(O)Cc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587602253 HDFUSHYVJLYRNJ-VAVYLYDRSA-N 478.456 4.469 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 587710185 BZRJYUGYBCYTHJ-VVVCHXIZSA-N 464.278 4.172 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(Cl)ccnc3[nH]2)cc1 587953568 NXYQKNMLXGVGJM-PMACEKPBSA-N 493.903 4.436 0 1 JIAF O=C(O)Cc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 587959590 PXADEFBXNVDFGY-UHFFFAOYSA-N 455.923 4.235 0 1 JIAF O=C(O)Cc1cc(Cc2ccccc2S(=O)(=O)c2ccccc2)c2nc(C(F)(F)F)ccn12 653737515 RRCVZZXHCXIQQI-UHFFFAOYSA-N 474.460 4.404 0 1 JIAF COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@]1(C)C2=O 685935892 WAIKPAHSFOBDTD-VEOZRHDYSA-N 470.562 4.156 0 1 JIAF biogenic,in-vitro COc1cc2c(cc1OC)[C@@H](c1c3ccnc-3[nH]c(I)c1F)N(C)[C@H](C)C2 962631206 JKZFZHIERPIRAV-MGNBDDOMSA-N 481.309 4.241 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@](c3ccc(F)cc3)([C@H]3C[C@@H](NC(=O)OC(C)(C)C)C3)c3cccc1c32 963018735 DUWRVOAGBGTYAO-TVADUTARSA-N 465.569 4.426 0 1 JIAF COc1ccc(CC[C@]2(c3ccc(F)cc3F)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963468709 ITZVKEYOWVTWJS-BKMJKUGQSA-N 453.485 4.463 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc(F)nc(F)c2)c1 1772578639 JBSGWRPXDMHYJH-OAHLLOKOSA-N 480.393 4.144 0 1 JIAF COC(=O)c1ccc(C)c(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c1 1772586178 OXJNFQCZBTXOSU-SFHVURJKSA-N 465.428 4.315 0 1 JIAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCN2CCCC2)CC1 1772602165 KGWZPNJXJGFYKW-UHFFFAOYSA-N 477.632 4.412 0 1 JIAF Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1 1772612694 QNXVTJVIFNEVGD-UHFFFAOYSA-N 494.451 4.431 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC(F)(F)[C@@H](O)C1 1772657432 QTXFNFAEPQLDAZ-KRWDZBQOSA-N 453.367 4.283 0 1 JIAF CCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O 1857535605 ZECVRCYKLIBXLG-HSALFYBXSA-N 470.012 4.307 0 1 JIAF COc1cccc(CN2C(=O)CN(C(=O)c3ccc(OC(F)F)cc3)C[C@@H]2Cc2ccccc2)c1 1857548611 VUZGVKPMBCPAJW-QFIPXVFZSA-N 480.511 4.393 0 1 JIAF CCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1Cc1cn(-c2ccnc3cc(Cl)ccc23)nn1 1911572145 TWRJQIPMARQYMY-RUZDIDTESA-N 486.963 4.440 0 1 JIAF CC(C)[C@@H](C)[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C(=O)O 2356588221 MBVPEZAEJMWGBF-WNEIXYFGSA-N 474.682 4.497 0 1 JIAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4C[C@H](O)[C@]3(C)[C@@H]1[C@H]2C 2356597596 NHZVBBRSFOQKCF-LXVUADHZSA-N 462.671 4.126 0 1 JIAF C[C@H](CCC(=O)NCc1cccnc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356755028 BTUDVRAFZMGNEC-MEZCMZJVSA-N 498.708 4.076 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN4CC[C@H](NC(C)=O)C4)C=C3C)o2)cc1 2356871020 XWMJBYITOXTMAE-ONTNHIFESA-N 466.626 4.353 0 1 JIAF Cc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(C[C@@H]2CC(c3cccnc3)=NO2)n1 36387830 MSPDRVNZCPQVKU-NRFANRHFSA-N 495.539 4.105 0 3 JIAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4c(-c5ccccc5)cccc34)[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 199738747 OPQYDXZNLOHAMY-CFZKCAPKSA-N 483.568 4.395 0 3 JIAF O=c1c2c([nH]c3ccccc13)[C@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccccn3)cn1)C2 593367 WQUZPRFCWILZJO-SANMLTNESA-N 459.509 4.425 0 1 JIAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)cc2OC)cc(OC)c1 772875 KSYNMVKWRHIOBJ-AHKZPQOWSA-N 490.556 4.172 0 1 JIAF C[C@@]12C(=O)N(c3cccc(C(=O)NCc4ccc(F)cc4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 2109030 TVABQHOWPLHYOJ-MUUNZHRXSA-N 482.515 4.477 0 1 JIAF biogenic CC(C)[C@@H](C(=O)N[C@@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2134329 BUALWVOPQJRNSZ-NIIFMQKASA-N 458.562 4.105 0 1 JIAF biogenic CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCN(CC)CC)cc1 4152063 QKHKEHXVTWKSNB-UKILVPOCSA-N 453.583 4.034 0 1 JIAF Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 12584108 LYXSFLCWFCQCPE-QBIGFDGOSA-N 481.662 4.110 0 1 JIAF CC(C)c1ccc(C(=O)Nc2cc(OCC(=O)O)ccc2NC(=O)c2cccc(C(=N)N)c2)cc1 13557997 RRFWUDFDMUYWJN-UHFFFAOYSA-N 474.517 4.062 0 1 JIAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3cccc(OC)c13)CC2 28090214 ZZFBGIHJNSFAOP-UHFFFAOYSA-N 482.646 4.419 0 1 JIAF CS(=O)(=O)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 28522802 KOHYTAVMZIACOL-NHCUHLMSSA-N 493.423 4.107 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@@H](c2cccc(Cl)c2Cl)O1 28974611 MSPPZPYVSZJBNK-YBKRRLQSSA-N 458.242 4.061 0 1 JIAF COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1 72180193 CWPRVVDOSCKMSI-UHFFFAOYSA-N 458.537 4.118 0 1 JIAF CCc1cc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)ccc1NC(=O)NC1CCCCC1 73166363 BDXRAIGIBOOVTC-JOCHJYFZSA-N 470.595 4.158 0 1 JIAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(-c4ccccc4)cc3)n2)C1 82154113 ZILXWSKXGNMLSV-QHCPKHFHSA-N 469.589 4.138 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(-c2ccccc2)cc1 82159369 IIPFZNGXGWVUBD-LJQANCHMSA-N 457.578 4.007 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198391 RRSYBRGERYEOAB-AONOAKRFSA-N 478.633 4.459 0 1 JIAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O 85901179 WAIKPAHSFOBDTD-LAKFKBNFSA-N 470.562 4.156 0 1 JIAF CN(C)C(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)(C)F)no4)CC3)c2F)c(F)c1 95562952 XGJZRVVCWLCQCJ-UHFFFAOYSA-N 489.502 4.172 0 1 JIAF COc1cccc(NC(=O)N2CCC[C@@H]2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1 95594523 TVVAFWNCTDFSJX-OAQYLSRUSA-N 466.513 4.378 0 1 JIAF O=C1N[C@@H](Cc2ccccc2)COCc2cn(nn2)CC[C@@H]1Cc1ccc(-c2ccccc2)cc1 95664222 WSFHATRTGZNAIV-SXOMAYOGSA-N 466.585 4.452 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]1C 95689145 PVKMDQXGIZYRFS-MPCDZSKCSA-N 485.600 4.294 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95874085 SJEAFXSKFWOEOQ-KKUQBAQOSA-N 460.553 4.344 0 1 JIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@H]34)cc2)c1 95874567 XQRLPPPQDJOZNQ-MZKUHISZSA-N 482.671 4.337 0 1 JIAF COc1ccc(-c2nnc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)o2)cc1 96173069 LPGIRLKYYQOUFT-UHFFFAOYSA-N 484.560 4.098 0 1 JIAF CC(C)(C)c1n[nH]c2c1[C@@H](c1ccccc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O 96177108 KULIBONXHNHSRK-HSZRJFAPSA-N 458.518 4.483 0 1 JIAF CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2cccc(F)c2)c1C(=O)OCC 96928593 WCWNGTGLJVVEPR-UHFFFAOYSA-N 450.422 4.138 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O 100777722 AYDKOFQQBHRXEW-ZDURYXMNSA-N 490.725 4.054 0 1 JIAF endogenous,in-man COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccsc1)CC2 141172304 GCYXAVYTMANQCG-UHFFFAOYSA-N 487.633 4.208 0 1 JIAF CCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CCC1 198848309 XZECEGGYSLNIAK-UHFFFAOYSA-N 494.617 4.196 0 1 JIAF COc1cc2c(cc1OC)CN(CC(=O)NCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2 299837764 PMXMKODCRGXRHW-UHFFFAOYSA-N 473.548 4.461 0 1 JIAF COC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2c1 586969263 UUZHHHHBPHVREQ-HUUCEWRRSA-N 463.563 4.199 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccnc(OCC(F)(F)F)c4)[nH]c3c2)cc1 587090987 DGRREDJCNWBXQH-UHFFFAOYSA-N 478.452 4.375 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587346669 SGZKSZIROWJXBR-ZVOVDXHFSA-N 485.508 4.059 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1c(C)nn(-c3cccc(C(F)(F)F)c3)c1C)O2 587383320 VXKZFRQABUXIOH-JOCHJYFZSA-N 459.424 4.344 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)CC[C@@H]1C(=O)OCC)CC2=O 587474297 GEECFQOWWZFOLO-CJAUYULYSA-N 461.555 4.259 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(=O)N(c2ccc(C(C)(C)C)cc2)N=C1C(=O)OC 587484661 FTUXTASATQETSL-HHHXNRCGSA-N 478.545 4.312 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587578532 APMMZWMSQAKJAH-WIOPSUGQSA-N 456.454 4.376 0 1 JIAF C=CN1CCCC[C@H]([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587599086 ZFZZMUKPMNMWJZ-XAXKJMDRSA-N 456.498 4.417 0 1 JIAF O=C1c2cccc(O)c2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc(O)c21 587608524 LFVLFLKQXPOZFS-WNCULLNHSA-N 452.418 4.253 0 1 JIAF COc1ccc(N2C[C@H](C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)CC2=O)cc1 587656688 KNYBAMFVVHGEIW-MRXNPFEDSA-N 475.451 4.044 0 1 JIAF CCCn1nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c2ccccc2c1=O 587661605 SCHQJMSZLRIWLJ-UHFFFAOYSA-N 454.461 4.011 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)N(C)C)c(Cl)c2)N1 587692672 HTACULTUJDHHAJ-GIPWTMENSA-N 455.755 4.332 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587702249 OSFGOXNSYPMWRV-PRWKNARSSA-N 454.723 4.152 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cccc(N)c1C(=O)c1cccc(N)c12 587748143 VAEKRMPBELJNEP-BSNNYGBQSA-N 452.327 4.123 0 1 JIAF O=C(Nc1cc(-c2cccnc2)nc(NCCCN2CCOCC2)n1)c1cc(Cl)cc(Cl)c1 653726433 GFNGCJAFRILBJW-UHFFFAOYSA-N 487.391 4.232 0 1 JIAF COc1ccc([C@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(C(=O)O)cc2)cc1OC 653757087 KNJMCAIRHOTPDF-JOCHJYFZSA-N 480.542 4.161 0 1 JIAF O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccc(NC3CC3)nn2)cc1 653762245 NLNXUWMXAHDPHC-UHFFFAOYSA-N 453.502 4.371 0 1 JIAF COC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cc2ccc(OC)cc2nc1Cl)CCC3 653882116 FCRBGVCBKYOHBU-IBGZPJMESA-N 451.910 4.334 0 1 JIAF CCOC(=O)[C@@H](C)[C@]1(c2ccc(C(=O)[C@@H](C)C(=O)OCC)cc2)NCCc2cc(C)c(F)cc21 962381409 YDTCBHPCWUUKOO-KMVLGAPJSA-N 469.553 4.105 0 1 JIAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962564493 HBRRWQBZGUDDTM-IVCQMTBJSA-N 478.545 4.034 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@](C)(CCC1C(=O)CCCC1=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630489 PAYVMNTZZSTILY-RXFWQSSRSA-N 471.550 4.069 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)cn1 1772588287 AHFCBJUQSIQAMF-GOSISDBHSA-N 458.440 4.174 0 1 JIAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cccc(C(=O)NC4CC4)c3F)cc1CC2 1772654185 BBKNLRCQMMKLGP-UHFFFAOYSA-N 457.505 4.151 0 1 JIAF CC(C)(C)OC(=O)N1CCC(SC(=S)NCCCCNC(=O)NCc2ccccc2)CC1 1857600414 PVFFNTOGDRKWHE-UHFFFAOYSA-N 480.700 4.273 0 1 JIAF COc1cccc(N=c2ccnc(N3CCN(C(=O)Nc4ccc(Cl)cc4Cl)CC3)[nH]2)c1 1857629455 RGJAVMWXNIJFJX-UHFFFAOYSA-N 473.364 4.312 0 1 JIAF COc1cc2oc(C(=O)OCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC 1857654512 CZMZUNUZUGWCRN-UHFFFAOYSA-N 451.519 4.269 0 1 JIAF CCc1ccc(N2CC=C(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1 1911575583 KIRNINKYOSCBMJ-UHFFFAOYSA-N 455.605 4.377 0 1 JIAF OC[C@@H]1[C@H](O)C[C@@H](NC2CCC(F)(F)CC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289100 PLYTUTDKXKCIIG-PLACYPQZSA-N 485.497 4.230 0 1 JIAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 776829 LGAZIHQIJUZLKQ-FQEVSTJZSA-N 476.504 4.498 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4295972 URDCRUHPLLSNRI-OEOAZWSVSA-N 452.913 4.291 0 1 JIAF O=C(O)C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 13475891 FAEMUMBMTRKYFJ-DQEYMECFSA-N 474.557 4.116 0 1 JIAF Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)c(Cl)c1 13981369 DRDLRRVMXCWHEK-MSOLQXFVSA-N 475.058 4.279 0 1 JIAF COc1ccc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 27657258 XTJCHDWRHFTGSE-JQIJEIRASA-N 484.644 4.407 0 1 JIAF CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(N)=O)n(CC)n1 29062335 KZUMPIXAAHNBCA-UHFFFAOYSA-N 462.937 4.278 0 1 JIAF CCCC[C@H](CC)C(=O)OC[C@]1(CO)C/C(=C\c2ccc(F)c(Br)c2)C(=O)O1 40422064 GBNWUXWRPWEVDL-WYLWBNMYSA-N 457.336 4.409 0 1 JIAF Cc1cc(C)n2nc(Nc3ccccc3)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2n1 49069078 TZIGQMJHOWUBHN-UHFFFAOYSA-N 460.563 4.381 0 1 JIAF O=c1c2[nH]cc(-c3ccc(Cl)cc3)c2nc(O)n1CCN1CCN(c2ccccc2Cl)CC1 72113772 JXDGJSIMHCXINS-UHFFFAOYSA-N 484.387 4.226 0 1 JIAF CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2NC(=O)c2ccc(F)cc2F)C1(C)C)c1ccccc1 84711111 DDTBPFBNXRNBBM-HXUWFJFHSA-N 483.519 4.430 0 1 JIAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 88260677 ZHEPPBPVKCEYIQ-REWPJTCUSA-N 483.461 4.301 0 1 JIAF COc1cccc2c1C(=O)N(CCc1ccccn1)[C@@H]2C(=O)NCc1ccc(OC(F)(F)F)cc1 95552141 DNOVKLUWPXHIRA-QFIPXVFZSA-N 485.462 4.045 0 1 JIAF CCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCOCC1 95579233 KXOURLLAJJVEDL-UHFFFAOYSA-N 461.584 4.240 0 1 JIAF COc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1 95678232 HIZAXMBYTZOIAT-KKUQBAQOSA-N 487.556 4.197 0 1 JIAF CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 96270976 KQDFGAUDKXWAOV-ZDUSSCGKSA-N 491.507 4.210 0 1 JIAF CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)(F)F)c(F)c1 101133455 LFIGEYJGJXVKQN-QGZVFWFLSA-N 493.457 4.401 0 1 JIAF COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccc(Br)cc4)c(=O)c23)n1 103294797 QXMIVVKCRYETHH-UHFFFAOYSA-N 483.322 4.115 0 1 JIAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12)N1CCC[C@@H](O)C1 118396401 SDQDEHYSFKIQQB-DNVCBOLYSA-N 492.477 4.217 0 1 JIAF COC1C[C@@H]2CC[C@H](C1)N2c1nc(N2CCNC(=O)C2)nc2scc(-c3ccccc3Cl)c12 146361601 USAISFCQKLXUDW-XYPWUTKMSA-N 484.025 4.094 0 1 JIAF Cc1nc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)c(C(F)(F)F)o1 169708020 RXMMMSVKYGKJQR-UHFFFAOYSA-N 458.400 4.206 0 1 JIAF CNS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 205061005 PKSHLLDOWQDSGU-UHFFFAOYSA-N 494.955 4.371 0 1 JIAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@@H]3CCc4ccccc4[C@@H]3C2)CC1)c1ccccc1 253703339 ORPLAJNEPSJMDF-OTLGMJNYSA-N 451.636 4.262 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CNc1cccc(Cl)c1 299826824 UDMYOUQAOTYHFV-MHZLTWQESA-N 487.943 4.345 0 1 JIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C(=O)O)c(F)cc3[nH]2)C[C@@H](C)O1 586967821 GQHRZSJTMXVQEE-CHWSQXEVSA-N 467.526 4.249 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(SC)cc5[nH]4)nc3n2)cn1 587130448 MKTFWUMSMIBPJH-UHFFFAOYSA-N 454.510 4.329 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)(c1cc3c(cc1Br)OCCCO3)O2 587370308 DYDGYVFORSCDSI-IYZQMXKPSA-N 473.367 4.437 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@@H]1c1ccc(O)cc1 587475877 BBAVLFNSNUWMDO-KAYWLYCHSA-N 476.481 4.485 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cc(OC)cc(OC)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587583130 QLWGNVPNZYCLEU-YBZFOXLFSA-N 487.508 4.259 0 1 JIAF O=C1c2cccc(O)c2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc(O)c21 587608523 LFVLFLKQXPOZFS-KCWPFWIISA-N 452.418 4.253 0 1 JIAF CCn1cc(I)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587733126 NSUMBWSFXNBRSC-XXFAHNHDSA-N 478.147 4.207 0 1 JIAF CCOc1ccccc1OCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587781417 UXKODOUBMOVZDU-UHFFFAOYSA-N 453.520 4.350 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962642139 NOZSSMZEDALSMI-OBZNHSRCSA-N 491.632 4.059 0 1 JIAF O=C(c1ccc(Cl)cc1)N1CCC2(CC1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21 962664648 KAQHTQUTGYUNSN-SANMLTNESA-N 463.965 4.118 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2ccc3c(c2)OCCO3)(c2c(F)cccc2Cl)N1 962910988 XZWUSNQTSIGMOJ-YADARESESA-N 457.860 4.280 0 1 JIAF CCOC(=O)c1nocc1[C@]1(c2cccc(Cl)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962959166 DZHGPHWUDQXMHD-AOMKIAJQSA-N 497.281 4.327 0 1 JIAF O=C(O)c1coc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963020760 QRNZPHGUCOXVEA-RXVVDRJESA-N 464.861 4.354 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)[C@@H](N=O)c1ccccn1 963074843 PYWNNGSDMVTNJW-UXCLWCCASA-N 494.548 4.283 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cc(Cl)c3c(c1)OCCO3)N(C(=O)c1ccccc1N)CC2 963157304 KOCQGJUDFOOQFG-XMMPIXPASA-N 480.948 4.499 0 1 JIAF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(Cc3ccccc3)nn1)CC2 1772610599 YZBZUUWMGPARDH-XMSQKQJNSA-N 461.562 4.353 0 1 JIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCN2CCCCC2)cc1 1857567886 AYLIVURHKNSTHW-UHFFFAOYSA-N 470.610 4.302 0 1 JIAF c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCOCC1)[C@H]1CCCc3cccnc31)C2 1857743786 UWRHBQJVXGUUAS-IZLXSDGUSA-N 462.682 4.272 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)NCc1ccccc1 2356626149 MCNIGQYLARGJDO-PXJWXBAJSA-N 491.657 4.327 0 1 JIAF CC(=O)n1cc([C@H]2C=C(C(=O)NCc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21 13118597 SNZDBHHRRQKTDU-HFZDXXHNSA-N 462.546 4.121 0 3 JIAF CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12 95571395 JQCDTJYIKWJUBS-UIOOFZCWSA-N 469.585 4.094 0 3 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 100067715 DNFJSIPZGYBGON-NBOMXIFFSA-N 468.546 4.364 0 3 JIAF in-vitro CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N3CCOCC3)ccc2O1 758550 LEZHDCADDDODLK-RDPSFJRHSA-N 496.579 4.222 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 773226 WZHHLLUXRCBWQL-LNBJVWSJSA-N 490.556 4.044 0 1 JIAF COc1ccc(O[C@H]2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1 3990581 OMCCPURCGAUBPU-QHCPKHFHSA-N 469.534 4.479 0 1 JIAF CCCCNC(=O)[C@H]1C(c2ccccc2OCC)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4152662 JPEUBILTKVWXMK-UNMCSNQZSA-N 456.539 4.119 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4204889 CTQZMJVNMZSYQL-RELGLDOUSA-N 474.557 4.426 0 1 JIAF CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2cccc(C(F)(F)F)c2)C1 8604658 YFTFUJVVMUTTTM-UHFFFAOYSA-N 499.514 4.186 0 1 JIAF COc1cc2nc3c(c(N)c2cc1OC)CC[C@H](CNC(=O)c1ccccc1C(F)(F)F)C3 13528640 QIOOWTWBRUIBKP-ZDUSSCGKSA-N 459.468 4.388 0 1 JIAF CCOC(=O)CC[C@@]1(C(=O)OCC)N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(C)nnc21 27715859 FLURYIQFMFZIBI-RUZDIDTESA-N 480.952 4.182 0 1 JIAF CCc1cc(C(C)=O)c(O)cc1OCc1cncc(C(=O)NCCCCCCCCC(=O)O)n1 28456865 NOEXGTZDGBUMPM-UHFFFAOYSA-N 471.554 4.071 0 1 JIAF COc1ccc(NC(=O)c2coc([C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3Cc3ccccc3CCC(=O)O)n2)cc1 29210726 YSYUETNLZGDVIV-APWUFGDNSA-N 476.529 4.456 0 1 JIAF CN(C)C(=O)Oc1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)n[nH]3)n2)c1 34643130 UYARSXHUQSJQHA-UHFFFAOYSA-N 458.320 4.387 0 1 JIAF CC1(C)c2[nH]nc(Nc3nccc(C(F)(F)F)n3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 35902660 WALQJTWGHLZIMZ-HIFRSBDPSA-N 457.460 4.279 0 1 JIAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCc2cccc(F)c2)c(C)c1 82191004 MNXOGUGWOQQCOG-SFHVURJKSA-N 473.552 4.382 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H]1C 95687971 MQFSDIHVRAKUPD-FHAGJXEFSA-N 467.610 4.155 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(cccc2N(C)C)C1=O 95855287 VYDAAMPIABWJJO-SAHWJRBASA-N 494.463 4.412 0 1 JIAF CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cccnc5)cc4)n[nH]3)cc2)CC1 96270666 FDDALZCZBKBAAT-UHFFFAOYSA-N 496.575 4.120 0 1 JIAF COc1ccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)cc1 100107038 ISOCTZGVKHHXBG-GPOLMCQNSA-N 470.573 4.036 0 1 JIAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2cccc(Cl)c2)n1 113973846 CFBAFWZBQFEGBW-IBGZPJMESA-N 480.011 4.216 0 1 JIAF CN(C)Cc1n[nH]c(-c2ccc3[nH]nc(-c4cccc(C(=O)Nc5ccc(F)cc5)c4)c3c2)n1 166684166 JDKHXMXHRLRNGM-UHFFFAOYSA-N 455.497 4.468 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](CO)(Oc5ccccc5)C4)cc23)ccn1 200850708 ZJTLCBBHIFABMI-ZBLYBZFDSA-N 456.546 4.416 0 1 JIAF CCc1cnc(N2CCC(Nc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)nc1 200936410 APQKTIVJRSIVFG-UHFFFAOYSA-N 494.646 4.195 0 1 JIAF COc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 210702435 VRHTWWUHNWKXKL-UHFFFAOYSA-N 450.583 4.003 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341 253634859 URWDYRQKPWUVAP-FTCFYWFHSA-N 489.656 4.117 0 1 JIAF Cc1cnn(C)c1-c1ccccc1C(=O)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261119149 JHIBIGDVURAFGJ-YSGRDPCXSA-N 456.468 4.491 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(Cl)c(Br)cnc2[nH]1 586937476 PXIZKPMSEKJKOZ-GFCCVEGCSA-N 475.821 4.147 0 1 JIAF O=S(=O)(Cc1nc2c(Cl)c(Br)cnc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951260 SKCWHDCUZLQIHW-UHFFFAOYSA-N 484.807 4.306 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccc(F)c(F)c3)nc1-2 587145205 HXQQZUFOXKBSTK-UHFFFAOYSA-N 472.434 4.431 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cc(OC)cc(OC)c3)CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587475998 SEHCWENURZZXHA-HFZDXXHNSA-N 451.519 4.215 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(CCC(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546978 KOVDZLNAMYBWQM-UZUQRXQVSA-N 496.434 4.178 0 1 JIAF COCCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587684325 PHMBXPPPBLAIHJ-PRWKNARSSA-N 498.190 4.122 0 1 JIAF CCOC(=O)C[C@]1(COCc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587803559 XHDOWXKCSQNVTR-IVZQSRNASA-N 450.348 4.488 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(Br)cc2)N1 587846331 CVSCCTBEXLZOQJ-ZMZPIMSZSA-N 491.220 4.173 0 1 JIAF O=C1Nc2nc(Nc3ccccc3)nc(On3nnc4ccccc43)c2C[C@H]1c1ccc(F)cc1 653918663 YWVUEFLSLSENHD-SFHVURJKSA-N 467.464 4.225 0 1 JIAF CC(=O)c1ccc2c(c1)[C@](Cc1cc3ccccc3o1)(C(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636039 XSFBJOCOLALLHL-KDYSTLNUSA-N 493.512 4.404 0 1 JIAF COc1cccc(OC)c1[C@]1(c2ccc(C)cn2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962728490 DXSRWOKUEGNJRD-KOSHJBKYSA-N 456.464 4.345 0 1 JIAF CSc1ccccc1[C@@]1(c2cccc(CN3CCOCC3)c2)NCCc2nc3ccccn3c21 962985534 PKSVDNVKRGHVKK-MUUNZHRXSA-N 470.642 4.326 0 1 JIAF Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc(N2CCCCC2)n1 963190883 YFXRKIKAWUDTBR-YJBOKZPZSA-N 454.880 4.136 0 1 JIAF O=C1[C@@H]2Cc3nc[nH]c3[C@](CCc3cc(F)cc(Cl)c3)(C3CCCCC3)N2C(=O)[C@@H]2CCCN12 963220004 KNLGGLHYBDXMGQ-MCEYFSPLSA-N 485.003 4.369 0 1 JIAF COC(=O)C[C@]1(C2CCCC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963419478 TWCGMBQOCGKTBV-CUNXSJBXSA-N 460.530 4.268 0 1 JIAF Cc1cc2c(cc1O)[C@@](c1ccc(F)cc1)(c1ccccc1CN1CC=CC1)N[C@H](C(=O)O)C2 963467979 HYOYDQPUZRHBPA-LBNVMWSVSA-N 458.533 4.102 0 1 JIAF COc1ccc2c(c1)c(CN1CCN(C)CC1)c(Cl)n2S(=O)(=O)c1ccc(C(C)C)cc1 1772575491 XOTIGRYKYMYUQH-UHFFFAOYSA-N 476.042 4.411 0 1 JIAF COc1ccncc1C(=O)Nc1cc(C)cnc1N1CCC(Oc2ccc(F)cc2F)CC1 1857540426 CCVTZNREFJTXRC-UHFFFAOYSA-N 454.477 4.372 0 1 JIAF CC(C)n1ccc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cc1=O 1857592014 UHFCQMRRACMCIJ-IUXPMGMMSA-N 479.352 4.142 0 1 JIAF CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC2CCCCC2)C[C@H](C(C)(C)O)O3)O1 2356848089 PCMHOMZRTHBTTR-XMMPIXPASA-N 496.604 4.029 0 1 JIAF CCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1 61923916 WUVJMDPTQLSJTN-DSITVLBTSA-N 476.577 4.091 0 3 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N1CCOCC1 4077467 WTZDZBAVRSFTKF-QUCCMNQESA-N 479.758 4.062 0 1 JIAF COc1ccc(OP(=O)(Oc2ccc(OC)cc2)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2)cc1 13795489 SHIONCUNFVZZAI-FCHUYYIVSA-N 460.467 4.055 0 1 JIAF CC[C@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 31502618 QBNRQKFLWJOWBD-IKPGRFEGSA-N 452.595 4.337 0 1 JIAF CN(C)C(=O)c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)cc1 40392153 DBRYFDBKGOJQHJ-UHFFFAOYSA-N 469.476 4.484 0 1 JIAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2cccnc2)n1 45187162 WORJWQODZLHFFI-QHCPKHFHSA-N 472.618 4.236 0 1 JIAF CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc(-c3n[nH]c4ccsc34)[nH]c2c1 84617680 PVCKRSKEOOWVMP-UHFFFAOYSA-N 454.596 4.491 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C 95690464 YEIJZPFIQUPCSE-CEYNDMKZSA-N 459.631 4.031 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@H]21 95888029 DUCVRELIWTZJHA-QQKQFIJSSA-N 497.636 4.035 0 1 JIAF COCCN(CC1CCC1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 96172579 XRXYLLYZIHZSNN-UHFFFAOYSA-N 475.611 4.488 0 1 JIAF COc1ccc(C2=N[C@H](NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1 96284866 XLWCHJUWBZQWNQ-XMMPIXPASA-N 453.502 4.360 0 1 JIAF Cc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cccc(O)c1C2=O 100822773 AGYHUJLPTURBHW-DNQXCXABSA-N 494.499 4.363 0 1 JIAF endogenous,in-man CN(C)c1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1 103256263 KOUCLTRRCYOAMK-UHFFFAOYSA-N 453.498 4.411 0 1 JIAF Cc1ccc(-c2noc(C3CC(OCC(C)(C)O)C3)n2)cc1NC(=O)c1cnc2ccc(F)cn12 144094472 ZPEZUFDRFVCOIE-UHFFFAOYSA-N 479.512 4.118 0 1 JIAF CCCC1([C@H](O)c2cccc([C@@H]3[C@@H](O)CC(=O)[C@@H]3Cc3cccc(OCC(=O)O)c3)c2)CCC1 144568067 LJMMSVVQMJQKGD-DAANFHMWSA-N 466.574 4.430 0 1 JIAF O=C(CN1CCCC1=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 145496261 NBDCVIITWDMRNO-NRFANRHFSA-N 463.559 4.240 0 1 JIAF COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=Nc3nc(-n4c(O)ccc4O)nn32)cc1 169686864 BEAKSISLSYBNFF-SFHVURJKSA-N 480.322 4.365 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3cccnc3OCCCO)cc2)s1 169696664 RJVOTTGHTVIXTC-GOTSBHOMSA-N 492.597 4.378 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3nn(C)c4cc(Cl)ccc34)c2)c2cncnc21 169707704 WXPDWNZMFVQLCV-UHFFFAOYSA-N 487.951 4.360 0 1 JIAF CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)C(C)(C)O3 238744190 VQZQWQYCTJBSIN-CHYWJCCUSA-N 458.551 4.079 0 1 JIAF N#Cc1ncc2nc1OCC=CCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2 253666853 GDHJDYRMBSEWGE-UHFFFAOYSA-N 469.914 4.042 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1OC[C@H]1CNCCO1 299823936 DASSZNLRTVPHHV-CYBMUJFWSA-N 468.863 4.421 0 1 JIAF COc1cc2c(Nc3ccc(Br)cc3Cl)ncnc2cc1OC[C@@H]1CNCCO1 299824410 LUVDFNAHNYPMJU-ZDUSSCGKSA-N 479.762 4.165 0 1 JIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 299882862 QKSBCTKGVGIDPS-XHODSTFKSA-N 455.551 4.418 0 1 JIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299884218 SRBBKKVDRKIEJM-ZQBYOIRZSA-N 465.337 4.060 0 1 JIAF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299886628 XMGZDJUEDZUGKW-FGCOXFRFSA-N 483.521 4.187 0 1 JIAF CCOC(=O)c1nocc1[C@@]1(c2ccc(Br)cc2)CC(=O)c2cc(C)cc(N)c2O1 587374384 XNBWJNKSBPWMFP-QFIPXVFZSA-N 471.307 4.413 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)N(Cc1ncon1)c1ccc(Br)cc12 587497149 KTKPAAKQFVJMOR-HSZRJFAPSA-N 480.318 4.118 0 1 JIAF CN(C)/C=C/[C@]1(c2cccc(Br)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539274 DXOYLIXWCNUWHZ-FNZLVXQQSA-N 467.319 4.482 0 1 JIAF CC(C)(C)C(=O)N1CCOc2nc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc21 587598676 XWRVNOUESGQFCI-REWPJTCUSA-N 460.486 4.262 0 1 JIAF C[C@H]1C[C@H](C(F)(F)F)n2nc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc2N1 587658294 KBNWMWIIJRNBQR-KPZWWZAWSA-N 471.414 4.395 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3nnc(O)c4ccccc34)c(=O)c3ccccc23)cc1OCC 587668420 BSLCIJWGZDBAHZ-UHFFFAOYSA-N 482.496 4.198 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(COc3ccccc3C(N)=O)o2)N1 587751388 YEVWUNLSAYYCOG-XUSGNXJCSA-N 459.315 4.483 0 1 JIAF CC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)[C@@H]3CC[C@@]12C 685935506 PLZPNDBFLGCZTJ-WRHNTWNPSA-N 476.610 4.249 0 1 JIAF biogenic,in-vitro Cn1c(Cl)c([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c2cc(C=O)ccc21 962703539 LWPYTMBBSFADQK-QAPCUYQASA-N 454.807 4.490 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCC[C@@H]2Cn2cncn2)N1C(=O)c1ccc(Cl)cc1 963008296 DDNMQYRQVZVQAH-SUEVOUGKSA-N 489.963 4.260 0 1 JIAF CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963031953 SBPMOLCMLNKDJX-GDJIYFAZSA-N 478.589 4.290 0 1 JIAF CC(C)CC[C@]1(c2ccccc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963687627 PDLGEMYKBDRGBA-VWYPKUQYSA-N 486.612 4.480 0 1 JIAF COc1cc2nc(N3CCCC3)nc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2cc1OC 1772594205 NVHICLHPBZGRHH-UHFFFAOYSA-N 482.484 4.067 0 1 JIAF Nc1ncc(C2CCC3(CC2)OCCO3)nc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1 1772602999 JZBCMFSPUQPAGA-UHFFFAOYSA-N 462.525 4.196 0 1 JIAF COc1cccc(CN2C(=O)CN(C(=O)c3ccc(N4CCCC4)cc3)C[C@@H]2Cc2ccccc2)c1 1857581568 MDVRIVFNQJDFAH-MHZLTWQESA-N 483.612 4.391 0 1 JIAF O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2cc(N3C[C@H]4CNC[C@@H]4C3)c(F)cc2c1=O 1857594412 OXTAYXIYJRZHLX-FGZHOGPDSA-N 483.543 4.210 0 1 JIAF Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1 1857595956 YFHGVXAURSKWLJ-UHFFFAOYSA-N 490.568 4.113 0 1 JIAF COC[C@@H]1[C@H](c2cc3c(cc2OC)OCO3)[C@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@@H]12 2356414489 XMMPZNVQEFTBLQ-JHXVXQCCSA-N 463.530 4.207 0 1 JIAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)C2CCNCC2)O3)O1 2356586373 WOJUEKLNFNYJME-YIXXDRMTSA-N 471.594 4.018 0 1 JIAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1 12482154 QILGRGWAIATWGM-GAJHUEQPSA-N 489.494 4.401 0 3 JIAF Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 34903764 SGQXKFZQXBHPJR-RDGATRHJSA-N 479.577 4.383 0 3 JIAF COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCCCC4)cc32)cc1 758297 XCAJNDVEAFQHCJ-SANMLTNESA-N 491.632 4.316 0 1 JIAF CCCCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1 13382859 FHNISFXQFOJLCB-MHZLTWQESA-N 476.529 4.219 0 1 JIAF biogenic CSc1c2c(nc(NC(=O)Cc3ccc(CC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C 13494002 PPKKSLWWZOBHPQ-UHFFFAOYSA-N 475.578 4.373 0 1 JIAF O=C(O)c1ccc2c(c1)OCc1ccccc1[C@@H]2SCCNS(=O)(=O)c1ccccc1 13726971 UCRKYRWLLIZCCF-QFIPXVFZSA-N 455.557 4.078 0 1 JIAF CN1CCC(COc2ccc(CN3CCC(NC(=O)c4cccc(Cl)c4)CC3)cc2)CC1 45334974 CZTDAYOWLQTIIV-UHFFFAOYSA-N 456.030 4.455 0 1 JIAF c1ccc(Oc2ncccc2-c2noc(CN3CCCN(C[C@H]4COc5ccccc5O4)CC3)n2)cc1 58660852 YWALOGYVALOLTL-QFIPXVFZSA-N 499.571 4.272 0 1 JIAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc(Br)cc23)c1 71317216 SVNKYELSAOAWPV-UHFFFAOYSA-N 490.423 4.163 0 1 JIAF O=C1[C@@H]2[C@H](C(=O)N1CCc1ccccn1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 72113011 OIQDTYKUQLYDDR-NWQDQBDJSA-N 474.986 4.071 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(OC)cc1 72116476 BGZZDTDZGABGIV-QHCPKHFHSA-N 490.629 4.457 0 1 JIAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5nccs5)ccc42)C3)nc1 72317086 JSJHUXMAZWAWGK-XMMPIXPASA-N 474.630 4.368 0 1 JIAF CN(C)c1nnc(C2=NN=C(O)/C2=C\c2cn(C)c3cccc(OCc4ccccc4)c23)s1 73160968 VPMIBBUWIKURHZ-ATVHPVEESA-N 458.547 4.433 0 1 JIAF COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCCC(C)=C4C[C@H]23)cc1OC 82051537 RVAYQSYWQPPXFF-OFOOKADWSA-N 457.611 4.347 0 1 JIAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)O)C(C)C)cs1 82070040 GJECLENABATENY-FQEVSTJZSA-N 482.562 4.039 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 82153744 XDOZRCVIOVYRMU-GCJKJVERSA-N 457.578 4.041 0 1 JIAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 82175292 GHLYJEMODFGKJU-XMMPIXPASA-N 496.652 4.223 0 1 JIAF COc1ccc(-c2nc3c(NCc4cccc(C(F)(F)F)c4)ncnc3n2CCNC(C)=O)cc1 82178774 KFERNIKZHNVDTB-UHFFFAOYSA-N 484.482 4.269 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82198180 NWSUTGGTLAPTAZ-HVLDEAOBSA-N 480.649 4.206 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)/C=C/c2ccccc2OCC)C1 82198448 KYGPMVPVAXFNED-LDSODUJTSA-N 468.569 4.340 0 1 JIAF CCN[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 88261172 GNJHQCWYJKQCIT-RPBOFIJWSA-N 477.070 4.299 0 1 JIAF Cn1ncnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1F 95584344 OCLYUGLARFBHEY-UHFFFAOYSA-N 483.909 4.463 0 1 JIAF COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)CC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1 96273428 WZPACHLKZFGKSS-ACSYHNTCSA-N 486.568 4.069 0 1 JIAF CC(=O)Nc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1 96274094 HEKDTGIMDZLIKR-UHFFFAOYSA-N 458.522 4.082 0 1 JIAF O=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12 113489858 AEDIZTDBUCFLLL-UHFFFAOYSA-N 464.400 4.148 0 1 JIAF C[C@](O)(CN1CCCN(C2CCCCC2)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 148357164 JQTUYEHJHHKRMO-VWLOTQADSA-N 491.604 4.409 0 1 JIAF Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCN(c5ccc(F)cc5)C4=O)nc3)ccn2)cn1 221167488 ADLRDDWBCKMWCY-UHFFFAOYSA-N 473.468 4.283 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cc(OC)c(O)c(OC)c1 299881234 NPZMMXJZUGZGCT-ZUHHCRSHSA-N 499.560 4.349 0 1 JIAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Cl)cc(Br)c2[nH]1 587120598 AVPPBGLPQJURES-UHFFFAOYSA-N 474.668 4.403 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc(I)cnc2[nH]1 587167493 OMQSFJDMMNKNDC-AWEZNQCLSA-N 451.243 4.071 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc(F)cc1 587169664 GSBNLINKQXQDSH-GOSISDBHSA-N 450.417 4.184 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587238022 ABUDLYCYMBONAW-UHUZZHMISA-N 457.571 4.224 0 1 JIAF COC(=O)[C@]1(c2ccccc2Br)N[C@H](C)Cc2cc(Br)c(F)cc21 587677009 JQTGMHAKEYFWLH-MLCYQJTMSA-N 457.137 4.302 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(N)ccc(N)c12 587749047 ZZBWRJDGJIWODB-BSNNYGBQSA-N 452.327 4.123 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587761956 ROTOLQXLKWUREE-QVXRUGPVSA-N 485.394 4.138 0 1 JIAF COc1cc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587808848 QYDMYNDQFKREOK-VERVWZFWSA-N 482.346 4.257 0 1 JIAF CC(=O)C[C@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811986 OVAIEWLYARDXCF-DAOPMYJZSA-N 492.341 4.196 0 1 JIAF COC(=O)[C@@]1(C(F)(F)F)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962676697 NKXGPEUTHKROFR-HXUWFJFHSA-N 491.384 4.352 0 1 JIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2cccc(OC)c2)(c2c[nH]c(C(=O)NCCCN(C)C)c2)N1 962942912 CSYCYTYKSQFDCI-CHJDUVSTSA-N 499.659 4.402 0 1 JIAF COc1ccc([C@@H]2NCCc3nc4ccccn4c32)cc1Cn1nc(C)c(Br)c1C 962988384 YEGGPOIRJIAHLZ-QFIPXVFZSA-N 466.383 4.202 0 1 JIAF COCC[C@@H]1CCC[C@]12c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963058977 AXUNEKWZGWIDAO-AERZXCTGSA-N 472.582 4.197 0 1 JIAF Cc1ccnc2c1CCN[C@]2(c1cccc(CN2CCN(C)CC2)c1)c1ccc(Cl)cc1F 963064480 ANSIWPDWMJCNJL-HHHXNRCGSA-N 465.016 4.368 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12CCNc1c(F)ccc(Br)c12 963152973 URXVWCDUQVJLQS-ZUOKHONESA-N 498.374 4.350 0 1 JIAF CCC(=O)Oc1[nH]c(C)c([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1C 963172854 DPGJERSXXDOOSD-RNODOKPDSA-N 458.864 4.482 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2c(Br)cccc2N2CCCC2)N1 963218106 CALRQLOEWWATDP-KNQAVFIVSA-N 452.352 4.286 0 1 JIAF C[C@]1(O)CC[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)CC1 1772625136 WTDAWWUMCFDKIB-GCZWJUCCSA-N 498.986 4.390 0 1 JIAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(C(=O)NC(C)C)c3)cc1CC2 1772629003 VJQNQEYGVOBRPN-UHFFFAOYSA-N 459.521 4.397 0 1 JIAF CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cnc3ccccc3c2)cc1 1772636863 GMVQPXMPOSUJQW-UHFFFAOYSA-N 476.583 4.187 0 1 JIAF Cc1cn2cc(-c3cc(=O)n4cc(N5CCC(N6CCCC6)CC5)ccc4n3)cc(C(F)(F)F)c2n1 1857564818 UBMBHURMKZWLER-UHFFFAOYSA-N 496.537 4.401 0 1 JIAF CC[C@@H](C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857578650 BGIJRPHYKJQJAZ-SZNDQCEHSA-N 476.982 4.268 0 1 JIAF COc1ccc(-n2nc3c(c2NC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)CSC3)cc1 1857621552 YJNKVRZHYMDOQI-UHFFFAOYSA-N 467.547 4.305 0 1 JIAF CCCCN(CC)C(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 3630650 YQNJOTLLJGZWKK-RPWUZVMVSA-N 454.567 4.272 0 1 JIAF COC(=O)c1ccc(C(=O)OC)c2c(C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)c[nH]c12 13776709 ZNHBKGCJMBDLGW-UHFFFAOYSA-N 482.496 4.074 0 1 JIAF CCNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 14951034 NPKXHOKPLZTAIT-NWSQWKLXSA-N 476.646 4.323 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CN3Cc4ccccc4C3)cc2)s1 45211413 YYJSQXWZIPQWRD-UHFFFAOYSA-N 467.660 4.305 0 1 JIAF Cc1cc(-c2cccc(CNC3CCN(C)CC3)c2)ccc1S(=O)(=O)NCc1ccccc1 45227941 HLNIFBUEZLKORJ-UHFFFAOYSA-N 463.647 4.324 0 1 JIAF O=c1[nH]c2cc(CNS(=O)(=O)c3cccc4ccccc34)ccc2n1-c1cc(Cl)c(O)cc1O 72108066 VUQDPFXQYOUHGL-UHFFFAOYSA-N 495.944 4.015 0 1 JIAF in-vitro CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2ccccc2F)CC1 82152108 AWZUGACSFLQDDN-XKAWVMRWSA-N 479.600 4.070 0 1 JIAF O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc2oc3ccccc3c2c1 84596568 YUCVFUCHWNVCKK-QHCPKHFHSA-N 468.513 4.192 0 1 JIAF Nc1cc(C(F)(F)F)c(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1 84634937 LVCJAUJVUSXEMD-UHFFFAOYSA-N 467.455 4.268 0 1 JIAF COCCN(C(=O)c1ccc(Oc2ccc(F)cc2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1 95598464 PCQYYIDMNZIVBC-FQEVSTJZSA-N 478.568 4.100 0 1 JIAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)c5ccc6c(c5)OCO6)C[C@@H]34)cc2)c1 95598838 BFUNZCQAGFJDLS-QXTIUPHPSA-N 484.596 4.456 0 1 JIAF Cc1ccc(Nc2ncnc3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)cc1 95605076 JCFXEWZRKOKTSB-UHFFFAOYSA-N 460.559 4.370 0 1 JIAF OC[C@H](c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 95613661 KGAGYAQFFVCWAZ-AREMUKBSSA-N 452.545 4.422 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(C3=CCCC3)cc2C1=O 95716290 KSDXIMXOHJRZIS-WYEJZRMESA-N 467.585 4.140 0 1 JIAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@H](c4ccc(/C=C/c5ccccc5)cc4)[C@H]3C2)cc1 95871491 NUNOLATUTKCNJB-CTPULVKPSA-N 483.568 4.069 0 1 JIAF CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)CC2)CC1 101093073 IMBDRGLQGCAYLF-HZCBDIJESA-N 475.630 4.025 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1OCCO 169695264 PLGXUQQCRKXKLB-NHCUHLMSSA-N 478.570 4.070 0 1 JIAF CCN[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(F)c(F)c1 202731709 BLCMOWYYKUQCGE-BVAGGSTKSA-N 476.633 4.477 0 1 JIAF COc1ncc(-c2cc3c(n2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(C)nn2C)C3=O)c(OC)n1 216224227 SYFLQGBLVFJSKU-QHCPKHFHSA-N 497.559 4.207 0 1 JIAF COCCn1cc(-c2ccc3cnc(Nc4ccc(-c5cnc(CO)n5C)cc4OC)cc3c2)cn1 224119422 KLZJJDUPEYKZHG-UHFFFAOYSA-N 484.560 4.390 0 1 JIAF CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N2CC[C@H]3COCC[C@H]32)C1 261152779 PHDISVGKDQNAFO-XSARVHFWSA-N 494.602 4.055 0 1 JIAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1ccc(C(=O)O)cc1 261161081 QWJBPYHICUEKBK-UHFFFAOYSA-N 483.521 4.296 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1 299876432 FRGRERVXOSBJAO-LIJALSKOSA-N 473.591 4.445 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@H]3C(=O)NC[C@@H](C)O)ccc2c1 299883529 RMCLIQZTVNUJTQ-AGERQMFQSA-N 496.648 4.015 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(C)c(C)c3[nH]2)cc1 586953266 QPVJWEQZDCYCMK-IBGZPJMESA-N 458.584 4.032 0 1 JIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2c(F)cnc(Br)c2[nH]1 587002368 ZDEGHEQFVSLKRT-NSHDSACASA-N 453.113 4.346 0 1 JIAF CCCn1cnc2cc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc(Br)c21 587005526 YDARBNMDPRVJMY-UHFFFAOYSA-N 462.373 4.002 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2c(N)ncnc2[nH]1 587056684 KTNDUJVQKCHYQE-JQWIXIFHSA-N 465.341 4.371 0 1 JIAF CCOC(=O)c1cc(C(=O)OCC)n(Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)n1 587096927 DZHPGMXHUURKQE-UHFFFAOYSA-N 469.497 4.353 0 1 JIAF Fc1ccc(-n2nnc(-c3nc4c(I)cnc(Cl)c4[nH]3)c2C2CC2)cc1 587168336 IGIVLKYUYUGUHY-UHFFFAOYSA-N 480.672 4.480 0 1 JIAF CS(=O)(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360805 PYTKZFPIGNDNGP-GGAORHGYSA-N 460.910 4.484 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NCc3ccc(F)cc3)cc1)O2 587386271 XFJGFTRQAXDQLD-DEOSSOPVSA-N 454.523 4.075 0 1 JIAF O=C(O)c1cn(CCOc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2Cl)nn1 587502802 FIFINRCTTTUZLS-JOCHJYFZSA-N 467.909 4.294 0 1 JIAF Cn1cc([C@@]2(c3ccccc3C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C(=O)O 587574148 ATIPWHVHLLNSOW-CUNXSJBXSA-N 485.448 4.033 0 1 JIAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCN1CCOCC1 587591652 FXDHUQMEFLCHDJ-LEAFIULHSA-N 491.540 4.205 0 1 JIAF O=C(O)C1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(OCc2ccccc2)=CO1 587618887 VFOBIKVZOXPIEG-GJZUVCINSA-N 458.422 4.150 0 1 JIAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cccc(OC(F)F)c1 587622345 LHDNHAMGVHUGLR-UHFFFAOYSA-N 464.222 4.426 0 1 JIAF C[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c2N1 587658285 JXGHQXGHRQRRQQ-KPZWWZAWSA-N 471.414 4.395 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(C[C@H](N)C(=O)O)cc2)N1 587745453 JSBFCJHTAPDIBW-RKPBBICVSA-N 483.381 4.369 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587759314 FTCMYAXDVJGYQD-ODIUBACGSA-N 485.394 4.138 0 1 JIAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4ccc5ccccc5n4)c3)CC2)CC1 618010020 OEXMDEJEZLUGCP-UHFFFAOYSA-N 457.666 4.486 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCC[C@H]2Cn2cncn2)N1C(=O)c1ccc(Cl)cc1 963008291 DDNMQYRQVZVQAH-CGSPVCNISA-N 489.963 4.260 0 1 JIAF O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1F 1772611045 OORCDDHVHSZICM-UHFFFAOYSA-N 484.478 4.440 0 1 JIAF CCOC(=O)C[C@H]1Oc2ccc([C@H](Cn3ccnc3)OCc3ccc(Cl)cc3)cc2N(C)C1=O 1857608748 BLTZUEYLEADPAS-PKTZIBPZSA-N 483.952 4.172 0 1 JIAF Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1 1857629001 HSLVYKRWBCQVMO-UHFFFAOYSA-N 474.427 4.135 0 1 JIAF CCOC(CCN1CCc2cc3c(cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1)OCCO3)OCC 1857752893 ZYVSWEARZQMRLH-SANMLTNESA-N 487.593 4.220 0 1 JIAF CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cnc(=O)n(C)c2)c1)c1ccccc1 1857763302 TYCUICMMZFMOBM-XZOQPEGZSA-N 495.530 4.035 0 1 JIAF CC(=O)N[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C(C)=O)CC[C@]4(C)[C@H]3CC[C@]12COC(C)=O 2356504698 BLVDGFIHSZVSHY-DBRQXKEHSA-N 472.670 4.480 0 1 JIAF COC(=O)[C@H](O)[C@@H]1C(C)(C)C[C@H]2C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 2356692467 XAZOKOWJEAPZOT-POKUGSGCSA-N 470.562 4.012 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]23C(=O)O[C@@]4(CC[C@H]12)C[C@@H]1CCC(=O)C(C)(C)[C@H]1CC[C@H]43 2356725780 TVLXUMGPBWMQKQ-MARCESRVSA-N 490.681 4.029 0 1 JIAF Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12 2158781 MYGUIHMKFFPJNA-UHFFFAOYSA-N 477.557 4.387 0 3 JIAF biogenic O=c1[nH]c(CN2CCN(c3ccc(O)cc3)CC2)nc2scc(-c3ccc(Cl)cc3)c12 13865768 FYSOLOBOMJZVJU-UHFFFAOYSA-N 452.967 4.333 0 3 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCCN2CCCC2)cc1 4040004 LXUUZCUKMUVIPD-UPVQGACJSA-N 472.992 4.239 0 1 JIAF Cn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O 12358351 FYKWNKRNOODGMT-UHFFFAOYSA-N 465.594 4.345 0 1 JIAF c1ccc([C@@H](c2nccs2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 26506760 DXCNVFADSDJNTL-QFIPXVFZSA-N 453.575 4.184 0 1 JIAF O=S(=O)(c1ccccc1Cl)N1CCC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1 29126068 QYOPIBUYBHEQLK-IBGZPJMESA-N 469.434 4.130 0 1 JIAF CNCOc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC1CCCC1 85626729 CSYWAQTWVAGVMX-JOCHJYFZSA-N 471.594 4.163 0 1 JIAF biogenic,in-vitro CCC(=O)N1CCc2c(nc(C)n2[C@@H]2C[C@@H]3CC[C@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1 101391213 WXXISHFEQSMQJE-LIONHTAISA-N 495.643 4.061 0 1 JIAF CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)O)CC1 101579423 WTQUGYVPIWQOTI-ZDXQCDESSA-N 467.610 4.171 0 1 JIAF O=C(Nc1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1)c1cccs1 113062657 HUZANKQWACRXDD-AWEZNQCLSA-N 461.952 4.471 0 1 JIAF Cc1nnc(-c2ccc(-c3cnn4ccc(N5C(=O)OC[C@@H]5c5ccc(F)cc5)nc34)cc2)[nH]1 116186010 PITKTVIHKMTBCS-HXUWFJFHSA-N 455.453 4.327 0 1 JIAF CNC(=O)c1cccc(-c2csc3c(N)nc(Nc4ccc(N5CCC(O)CC5)cc4)nc23)c1 117466819 IVVCBQVCONNHKP-UHFFFAOYSA-N 474.590 4.005 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cncc(Br)c3[nH]2)c1 586929223 UGAQSALAOIZAGD-UHFFFAOYSA-N 492.443 4.408 0 1 JIAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)cc1 586945917 CVSPEQGBGSXROR-GFCCVEGCSA-N 459.877 4.359 0 1 JIAF COC(=O)c1cc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc2cn1 586984834 VGCCZBVOXGNZFQ-UHFFFAOYSA-N 451.280 4.426 0 1 JIAF CCOc1cc2oc(=O)c(-c3nc4c(OC)c(C(=O)OC)ccc4[nH]3)cc2cc1Br 586999071 UNAKWVPONZEQCQ-UHFFFAOYSA-N 473.279 4.293 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@]4(C)Cc5ccc(F)cc5C(=O)O4)[nH]c3c2)cc1 587174393 PDLITGQGXVJLHF-DEOSSOPVSA-N 481.505 4.140 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@H]2CN1C(=O)OC(C)(C)C)CC(=O)c1cc(C)cc(N)c1O3 587401728 WRUTYNFSMGJYKM-JECFLEABSA-N 472.582 4.270 0 1 JIAF COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652023 UBKXAUMBYVOBPH-UHFFFAOYSA-N 498.322 4.418 0 1 JIAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)(F)Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587706641 RKAIFKNKMDDMMK-XLFHBGCDSA-N 464.713 4.199 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@@H](C)C(=O)N(C)C 587742448 RKJSLAZCBFRAAT-QLEMLULZSA-N 479.390 4.466 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2nc(-c3ccc4c(c3)OCO4)no2)N1 587795325 NXCXCPRTHAPBES-MQJDWESPSA-N 460.303 4.359 0 1 JIAF Cc1cc(O)c2c(c1)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1cc(O)cc(O)c1C2=O 587833238 MPQUMWDVRFLTJU-JNDILOIQSA-N 484.321 4.384 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1n[nH]cc1I 587858363 GOOPFCLOVPKAFN-UHFFFAOYSA-N 477.089 4.272 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CN1CCN(Cc2ccccc2)CC1 587866084 FBZWBZLJNVYBAE-UHFFFAOYSA-N 472.511 4.426 0 1 JIAF CC[C@H](C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC)n1cc(Br)cn1 587866930 MUHVBMWLNFDJTI-CYBMUJFWSA-N 458.238 4.223 0 1 JIAF CC(C)(C)OC(=O)N1CCNC(=O)c2cccc(c2)Cc2cc(Br)ccc2OCC1 618017834 QQDWZVWPIRYFKQ-UHFFFAOYSA-N 475.383 4.399 0 1 JIAF COc1ccc([C@@]2(c3ncccc3C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1OC 962644478 RDYMCGVVRDUUOL-WDYNHAJCSA-N 483.568 4.346 0 1 JIAF Cc1cc2c(cc1[C@H]1c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C)OCO2 963074834 PVDGLCPYROZQCT-RLSLOFABSA-N 494.544 4.292 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c2ccccc21 963154796 MOAAVCTTWAORRT-GDLZYMKVSA-N 499.567 4.037 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](Cc2ccccc2C(F)(F)F)(C(=O)O)N1 963191098 XPBUVFIXYRTPJZ-FZKQIMNGSA-N 481.776 4.499 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2coc3c(Br)cc(Cl)cc3c2=O)N1 963224113 IAXDLOFTJKQQOL-RTBURBONSA-N 485.721 4.445 0 1 JIAF COc1cc(Nc2ncnc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)cccc23)cc(OC)c1 1772605901 GLOGAYRZHHUMTO-UHFFFAOYSA-N 498.587 4.395 0 1 JIAF COc1ncc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1 1772634318 MXYRHWLDNGEVGA-UHFFFAOYSA-N 452.555 4.156 0 1 JIAF CC(=O)O[C@@H](CCC(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 2356804937 VBKZIROMYOEIEA-LSPWSJGUSA-N 492.697 4.419 0 1 JIAF CC[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O 36382400 QKDQEVBOYLUZKM-OAQYLSRUSA-N 462.985 4.194 0 3 JIAF CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nc3nnc(C)c-3c2N)cc1 100574326 AALGZBHFAARPGJ-UHFFFAOYSA-N 462.579 4.350 0 3 JIAF O=C([C@H]1CC12CCN(Cc1cccc3cccnc13)CC2)N1CCN(Cc2cccs2)CC1 11815207 NMHKBXXOYRKBOP-XMMPIXPASA-N 460.647 4.243 0 1 JIAF COc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1 13643367 SUDGKHGTKKJQCF-UHFFFAOYSA-N 463.553 4.497 0 1 JIAF COc1ccc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)cc1 13833938 FZKWMBYWWWNHAU-QZTJIDSGSA-N 496.457 4.360 0 1 JIAF CCNC(=O)c1noc(-c2cc(CC)c(OC)cc2OC)c1-c1ccc(CN2CCOCC2)cc1 14974949 QYUJMZDXFKTDAQ-UHFFFAOYSA-N 479.577 4.170 0 1 JIAF COC[C@@H]1CCCN1CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 26492183 LRABQNQVQMNJAY-NRFANRHFSA-N 486.657 4.199 0 1 JIAF COc1ccc(CCN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(OC)c3)C2=O)cc1 26772125 HKBBTNWEDFDEJZ-GGXMVOPNSA-N 495.579 4.113 0 1 JIAF biogenic O=C(O)CC/C=C\C[C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)C[C@@H]1c1ccccc1O 27105780 MFJWRXPHFPPWDJ-VNBKXDDUSA-N 466.559 4.156 0 1 JIAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1cccc(C)c1 27519711 CXMYVFCHMOZRRY-AWRZONTFSA-N 455.558 4.123 0 1 JIAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCC(N)=O)cc3)nc21 28122949 UGJAIFQOZMLOAH-UHFFFAOYSA-N 468.344 4.464 0 1 JIAF O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)N[C@H]1CCc2ccccc2[C@H]1Cc1cccnc1 29399964 ZKNCAYYYRHDGGY-FTJBHMTQSA-N 495.627 4.231 0 1 JIAF O=C(NCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 40891785 UBAPMEAKYVSHJT-VWLOTQADSA-N 455.558 4.409 0 1 JIAF CN1CCN(CC(=O)N2CCC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 40957383 IFUAZAVFTHVAHK-VTLUALOTSA-N 486.704 4.031 0 1 JIAF NC1CCN(c2nc(NCCc3ccc(O)cc3)nc(NCc3ccccc3-c3ccccc3)n2)CC1 45192184 BJZTXGKCQXZQLJ-UHFFFAOYSA-N 495.631 4.438 0 1 JIAF CS(=O)(=O)CCNCc1nc(-c2ccc3c(Nc4ccc(F)c(O)c4)ccnc3c2)cs1 45228907 XQNOVAUXVQMZIU-UHFFFAOYSA-N 472.567 4.081 0 1 JIAF C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n1 49045966 QROWMFLKOGRSMO-HNNXBMFYSA-N 482.466 4.393 0 1 JIAF COc1ccc2c(n1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1 72181791 WGWZYKGBZQQQMG-UHFFFAOYSA-N 458.537 4.118 0 1 JIAF O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1nc2ccccc2s1 73162582 SVTWPXFJCNWZGH-UHFFFAOYSA-N 465.600 4.389 0 1 JIAF CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCC1CCCCC1 82071199 SBEBZXOGWMBYEO-NRFANRHFSA-N 489.663 4.249 0 1 JIAF CCCCOCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074560 DWMRPRYXMOIKIC-JOCHJYFZSA-N 482.602 4.485 0 1 JIAF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCC[C@H](C(N)=O)C4)nc3-c3ccco3)s2)c1 82165822 ZNGHTICMVWECAA-HNNXBMFYSA-N 491.573 4.246 0 1 JIAF C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC[C@@H](c2cccc(C(=O)NC3CCC3)c2)C1 116977989 JWZRJXPZKTULEQ-YLJYHZDGSA-N 474.609 4.068 0 1 JIAF CN1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cc(F)cc43)cc2NC1=O 144350921 JGNVVKVLUIGZMI-QGZVFWFLSA-N 452.408 4.265 0 1 JIAF O=S(=O)(CC(F)(F)F)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148292151 HMVNBKCGTGVDLP-MRXNPFEDSA-N 466.481 4.143 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1OCCCO 169696648 DSNFZYHIBCAQJG-FCHUYYIVSA-N 478.570 4.070 0 1 JIAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3Cl)n2)CN1 169707381 HOUQBYGSDZQEKK-ZDUSSCGKSA-N 464.831 4.166 0 1 JIAF C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](OC)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O 222910931 SIFJILBMCXMOIY-PWYNCQELSA-N 474.550 4.063 0 1 JIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(=O)cc(N2CCOCC2)[nH]1 225971181 WWBHJFPEMPJRTI-UHFFFAOYSA-N 457.452 4.458 0 1 JIAF COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]3CCC[C@H](C[C@H](OC(C)=O)CC2)N31 238738071 PHZITYJHCYPBFZ-KITFOVDSSA-N 495.616 4.029 0 1 JIAF C/C(=C\c1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1 253665857 GGEZPMGQYPDHAV-ZPWFLMEQSA-N 463.640 4.486 0 1 JIAF Cc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261177045 VDAVUMVOLPLENV-DKZVUGQWSA-N 497.546 4.296 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1 586999965 GWGASLNVMJHYPB-UHFFFAOYSA-N 486.395 4.250 0 1 JIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4nc(Br)c[nH]c-4n3)cc2)cc1F 587147060 DGGMPRBCZNZRIM-UHFFFAOYSA-N 454.303 4.214 0 1 JIAF Fc1ccc(-c2ccnc3c2c(C2CC2)nn3Cc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587165492 CGUDTACRROPCTB-UHFFFAOYSA-N 451.469 4.015 0 1 JIAF Brc1cnc(Br)c2[nH]c(-c3cncc(I)c3)nc12 587184996 OOQZCTLVSJFOGA-UHFFFAOYSA-N 479.901 4.150 0 1 JIAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1CC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587437850 LSNPKXGQNQQAHZ-JNEQXLIQSA-N 473.566 4.170 0 1 JIAF O=C(O)COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540175 LPKKVMRZWFAVBO-UGKGYDQZSA-N 471.259 4.321 0 1 JIAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587589590 VTTLYYYUTVGXCK-SZCFDOLESA-N 483.517 4.055 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 587605280 BYQQLQOUTVYQLA-OAQYLSRUSA-N 485.945 4.231 0 1 JIAF C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608759 SNQPUXUCSJGJFL-JYFHCDHNSA-N 479.554 4.444 0 1 JIAF CCn1ncc(I)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587738751 QMYZMSWXLYUKDX-ABKXIKBNSA-N 478.147 4.207 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(=O)NC3CC3)c3ccccc23)N1 587759108 SHJYMEABULHLMI-ZAMGYDSWSA-N 456.359 4.445 0 1 JIAF CCOC(=O)[C@H](C)[C@H](C(C)=O)[C@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961747783 HSTVUFLUBHEYBF-JEIUEKOBSA-N 458.599 4.458 0 1 JIAF COc1ccc([C@](C)(O)C[C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 962621354 JGPKUMJZWHLMIY-VMODYCNZSA-N 483.561 4.483 0 1 JIAF COc1ccc2occ([C@@H]3c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c(=O)c2c1 962633074 USTKJKOCFZZMCV-GMAHTHKFSA-N 493.512 4.340 0 1 JIAF CCO[C@H]1C[C@@]2(c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)C1(C)C 963066670 PSGJUCZORYRDAB-XNCCSTQDSA-N 472.582 4.196 0 1 JIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963180639 QIOGWXUICQJGGF-GIMINZRKSA-N 467.871 4.327 0 1 JIAF O=C(Nc1cn(C2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 1772585033 QFUFZZIDLKZHRV-UHFFFAOYSA-N 487.898 4.024 0 1 JIAF COc1cc(C(=O)N2CC[C@H](O)[C@H](C)C2)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772628583 JUKYMUDXJNGELI-ZNOIYHFQSA-N 461.921 4.455 0 1 JIAF COc1cc(/C=C/C(=O)N[C@@H](NC(=S)NC2CCCCC2)C(C)(C)C)cc(OC)c1OC 1772653397 XDHTUUNHDJTLJW-GNNUASRNSA-N 463.644 4.011 0 1 JIAF CCOC(=O)c1nnn(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1C(=O)OCC 1857643358 GIJZMASUQCHXJS-UHFFFAOYSA-N 479.924 4.186 0 1 JIAF COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CCOCC4)[nH]3)c(Cl)cn2)CC1 1857654366 LYJYFPJCEDSGHY-IYARVYRRSA-N 480.078 4.078 0 1 JIAF COc1cc(C2=NOC[C@H]3[C@H](Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1 1911573485 HHWLETTXTIXYBO-FCHUYYIVSA-N 454.477 4.071 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN4CCN(C(C)=O)CC4)C=C3C)o2)cc1 2356322095 VPCHMGBGCWQKNT-JBRSBNLGSA-N 466.626 4.306 0 1 JIAF C[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356812981 CBUDWRGEUSIPLO-VLCHOFOKSA-N 489.697 4.469 0 1 JIAF COc1ccc(CN2CCC[C@@H](O)[C@@H](NC(=O)c3ccc(OCc4ccc(F)cc4)cc3)C2)cc1 2356860027 UAUNQUZGMUXHOU-RRPNLBNLSA-N 478.564 4.169 0 1 JIAF COc1cc(C(=O)O[C@H]2N=C(c3ccccc3)c3cc(Cl)ccc3NC2=O)cc(OC)c1OC 2017439 KKBASWQAOUMPNG-XMMPIXPASA-N 480.904 4.338 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4274885 VVLFOYFYPDDBSV-HSALFYBXSA-N 482.394 4.387 0 1 JIAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3ccc(Br)c(C)c3)cc2C[C@@H]1C 8595219 UKEJDCLUYWYEBI-HNNXBMFYSA-N 493.423 4.248 0 1 JIAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@H](C)[C@@H]21 33874009 AEFCHFDXZTVNCV-WSJFPOFBSA-N 454.548 4.378 0 1 JIAF COc1ccc([C@H]2/C=C/CN(S(=O)(=O)c3cccs3)CC(=O)N2Cc2ccc(F)cc2)cc1 34961638 KAFIMGLGFFBSPK-WYAMSBGYSA-N 486.590 4.226 0 1 JIAF COc1cc(C(=O)c2c[nH]c3c(I)c(OC)ccc23)cc(OC)c1OC 35259847 QNZWLVQSSQGOFG-UHFFFAOYSA-N 467.259 4.038 0 1 JIAF CC(=O)c1ccccc1S(=O)(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 36382630 MHOOVWZNBTZGOD-UHFFFAOYSA-N 478.599 4.072 0 1 JIAF Nc1n[nH]c2cc(-c3ccc(C(=O)Nc4nnn[nH]4)cc3)nc(-c3ccc(Oc4ccccc4)cc3)c12 68249013 WVGCEGDKBAJEMM-UHFFFAOYSA-N 489.499 4.432 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)NC3CCN(Cc4ccccc4)CC3)C2)co1 82069491 LXRQWKJWJSWBIQ-HSZRJFAPSA-N 486.616 4.283 0 1 JIAF Cc1ccc(Cn2c(C(=O)NS(C)(=O)=O)c(-c3ccc[nH]c3=O)c3c4occc4ccc32)c(C)c1 95601167 ZLPJZAMNFNOJRH-UHFFFAOYSA-N 489.553 4.097 0 1 JIAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1 95675321 LTCMWRCKDZHFDM-UODIDJSMSA-N 489.572 4.421 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C)C[C@H]1C 95687682 HVHQVBJDPAEICM-LNPFQXMTSA-N 490.551 4.045 0 1 JIAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 95899341 AGXPDRNZBVDYJK-LFSKCEFNSA-N 479.577 4.164 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)CN1CCC[C@H]1C2 113109307 ORBROWFOMROCDR-SFHVURJKSA-N 462.500 4.102 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn([C@H]5CCNC5)c4)ccn23)c1 147168025 LDRFHQAHQFHHDQ-IBGZPJMESA-N 469.471 4.083 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCc2ccccc2)co1 169364349 AXLHXZFESBJRKM-YZWUSWEISA-N 474.557 4.168 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695038 BSMAFXDAUPICOA-DHIUTWEWSA-N 476.529 4.255 0 1 JIAF CC(C)Oc1ccc(S(=O)(=O)N2CCC(n3cc(CC(=O)O)c4ccc(F)cc43)CC2)cc1 169699813 ODDVQHGEAHUGBN-UHFFFAOYSA-N 474.554 4.221 0 1 JIAF CC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-n3cnc(-c4ccc(C(N)=O)cc4)c3)c12 169703557 DWGXNFWBYGBECV-UHFFFAOYSA-N 499.962 4.248 0 1 JIAF CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(OC)nc21)C(=O)C1CC1 208543450 ONUIWIZZQXJOBA-UHFFFAOYSA-N 475.467 4.439 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CCC[C@H]2Oc2cccc(C(F)(F)F)c2)C3=O)cn1 221547822 BZTHPZLWOPECKG-HTAPYJJXSA-N 486.494 4.065 0 1 JIAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H](CCO)C3)cc2F)cc1F 224758899 HILYCJVEVDWHRY-INIZCTEOSA-N 473.545 4.059 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C 238781938 LRBBSLBUKSJIDD-GKQMFUPESA-N 482.573 4.356 0 1 JIAF COc1cc([C@@H]2N[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3CC(C)C[C@H]2C3=O)cc(OC)c1OC 254153261 WZXNLIIUQBAZJK-LFVIRAHLSA-N 485.577 4.355 0 1 JIAF C[C@@]1(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587506259 JQLFYCJYOPKCNQ-DEOSSOPVSA-N 451.523 4.197 0 1 JIAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576964 QJIXXXBERXEIQW-HOFKKMOUSA-N 450.450 4.006 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(-c4cnn(C)c4C)on3)c(=O)c3ccccc23)cc1OCC 587669618 LGDFNJLRAPNZSE-UHFFFAOYSA-N 499.527 4.246 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN([C@H](C(=O)O)c3ccc(F)cc3)CC2)N1 587736646 SWJGBLAFMFAUSA-XCLFUZPHSA-N 465.338 4.379 0 1 JIAF COc1cccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587791980 NQYSYBSKVQPIPY-IPQOISQHSA-N 459.315 4.449 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12)OCC(C)(C)CO3 587836930 CCJMRUHNPVDARL-LIMXQFNTSA-N 496.417 4.306 0 1 JIAF CC(C)(C)c1ccc([C@]2(C[C@@H](NCc3ccco3)C(=O)O)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962923287 QHWXFVBVHDQPTJ-JWZKTCGFSA-N 494.563 4.192 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)c2ccccc2C(=O)[C@H]1c1nc2ccc(Cl)cc2[nH]1 962934153 VDXNSIZTXIFRLS-WNCULLNHSA-N 470.960 4.288 0 1 JIAF CCOC(=O)[C@@]1(c2cc(Cl)ccc2Cl)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979426 SHVMAGNAQDGXQF-KUHUBIRLSA-N 464.679 4.331 0 1 JIAF c1ccc(CCN2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1772584727 JIGXAAPWYHURHK-UHFFFAOYSA-N 466.633 4.104 0 1 JIAF O=C1NCCc2cc(F)c(COCCCCN3CCN(c4cccc5sccc45)CC3)cc21 1772592658 QMQQGNVMQBEIOF-UHFFFAOYSA-N 467.610 4.445 0 1 JIAF Cc1cccc(C2=NN(C(=O)c3ccccc3I)[C@@](O)(C(F)(F)F)C2)c1 1857751140 JOYAQJUPLJALLZ-KRWDZBQOSA-N 474.220 4.101 0 1 JIAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(C2CCCC2)n1 2356853724 RITKOLGARUNDDU-UAFMIMERSA-N 478.471 4.348 0 1 JIAF COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1 36384317 ZMZYACKHJIUYJA-GBXCKJPGSA-N 494.563 4.145 0 3 JIAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@H]2CCCN(C(=O)CCCc3ccccc3)C2)on1 61926109 YNFCQUPFNMUKPB-IBGZPJMESA-N 461.518 4.385 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 760323 XKWJPWVZICMUHD-FYYLOGMGSA-N 465.594 4.381 0 1 JIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)cc1OC 769281 GQRFIWNTDWAQGV-FYYLOGMGSA-N 454.910 4.401 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 773067 SJILAFHJPABQNO-LNXUECGXSA-N 495.982 4.357 0 1 JIAF CCC(CC)c1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 3815632 RITIXPBLKVIIFG-QFIPXVFZSA-N 471.579 4.325 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1 4054701 MHNRCBBMMRJSTN-ISKFKSNPSA-N 455.986 4.004 0 1 JIAF CCCCc1nn(-c2ccccc2OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832634 JJJKSURHGDYLPI-UHFFFAOYSA-N 481.560 4.281 0 1 JIAF COc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)CCN4CCCCC4)CC3)sc1CCO2 26490219 CHOKKSOSDHTSJY-UHFFFAOYSA-N 484.666 4.280 0 1 JIAF CCN(CC)C[C@@H]1CCCCN1CC(=O)N1c2ccc(Cl)cc2C(=O)Nc2cccnc21 29462315 NQUYEGAGAHPKQI-SFHVURJKSA-N 455.990 4.162 0 1 JIAF CCCCCCNc1nc(NC(=O)c2cccc(I)c2)c2ncn(C)c2n1 29467060 QVBLSMSYJSOAOR-UHFFFAOYSA-N 478.338 4.212 0 1 JIAF CN(C)S(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 39470881 LRMPRIGQMPFPKE-IBGZPJMESA-N 477.590 4.133 0 1 JIAF CN(C)c1nc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2n1CCO 40575952 RJZWWGQFGCBYKV-UHFFFAOYSA-N 465.966 4.176 0 1 JIAF Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O 40835035 ZVSKPBYDGMERGX-SFHVURJKSA-N 483.908 4.493 0 1 JIAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)cc2)CC1 43204147 IBWUYNSLISMPFY-UHFFFAOYSA-N 461.516 4.436 0 1 JIAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 43527003 KMKFFZIYKPJAJJ-JCTONOIOSA-N 457.540 4.204 0 1 JIAF biogenic CS(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c2c1 45286085 OYOOFLDMZCKVPM-YIXHJXPBSA-N 451.479 4.135 0 1 JIAF Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2 49803670 WZJHSODVCNAMIB-UHFFFAOYSA-N 485.544 4.363 0 1 JIAF COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1cccc(C)c1 58627820 CXMYVFCHMOZRRY-HGMGIVORSA-N 455.558 4.123 0 1 JIAF CN1CCN(CCC(=O)O[C@@H]2CC3(N(C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 73200194 HGMILZORXNSQKF-FEVPWDCHSA-N 475.677 4.217 0 1 JIAF CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)cc1 82197640 ZMZFJRJTYPCPSO-CLJLJLNGSA-N 490.600 4.270 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2cccnc2Oc2ccccc2)C1 82219798 YVSIQHGIOHZGGU-RBBKRZOGSA-N 471.623 4.143 0 1 JIAF CC(C)[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1 95584959 VDYMRLACVCZJOF-ZTAUTUAFSA-N 451.655 4.078 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95699661 JJOVWKSYGTVCJK-GLDPYIMESA-N 478.593 4.033 0 1 JIAF COc1cc(N2C(=S)SC[C@@]2(O)c2ccc(Br)cc2)cc(OC)c1OC 103278320 XZPWCZOBFFNXBO-GOSISDBHSA-N 456.383 4.158 0 1 JIAF O=C(Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N1CCCCC1 116252190 HQDRUVLGYSBREV-MUUNZHRXSA-N 481.556 4.430 0 1 JIAF Cc1cc(Br)ccc1C(=O)Nc1ccc(Cn2nc(C)c(CC(=O)O)c2C)cc1 141380175 IZEJCJVVHOAQLL-UHFFFAOYSA-N 456.340 4.499 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2F)o1 166380266 QIMUSZMFBWTWNO-UHFFFAOYSA-N 483.460 4.139 0 1 JIAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cccc(-n5ccnc5)c4)c3)cc2C1 167972694 JKVINGMBDITKAB-UHFFFAOYSA-N 465.557 4.043 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 169298072 SWTDXMBCOHIACK-BBZOSNNSSA-N 468.546 4.220 0 1 JIAF Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)ncc1-c1ccnc(C(F)(F)F)c1 218141407 ABQRTQHBTVLJNQ-PMUMKWKESA-N 488.470 4.140 0 1 JIAF Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@]4(C)[C@@H](O)[C@H]32)CC1 504156216 AQMMEIYJVYEMNA-YILPLMJVSA-N 459.030 4.055 0 1 JIAF biogenic CCOC(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 586938445 VUAMRGRKQIFAOU-GOSISDBHSA-N 461.609 4.129 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587001375 YLFBAXGSVVNXNB-UHFFFAOYSA-N 458.209 4.451 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc([C@H](N)N=O)ccc4[nH]3)cc2)c1C(F)(F)F 587114765 HDGCUMRFGKQWNB-GOSISDBHSA-N 458.400 4.335 0 1 JIAF O=C(O)CCC(=O)NC[C@@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336492 YMNFWXGDDGFTIT-AHWVRZQESA-N 497.906 4.420 0 1 JIAF CN(C)S(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587369954 SAIPTLRKBVZFJC-VWNXMTODSA-N 455.507 4.056 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(=O)NC2CC2)(c2ccc(Cl)cc2)N1 587696167 DBWCYRORSQXFRQ-VERVWZFWSA-N 479.777 4.257 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(N)cc1C(=O)c1ccc(N)cc12 587747777 RYRBDUPFELDAEW-QVQLBTGDSA-N 452.327 4.123 0 1 JIAF COc1ccc(Cn2c(C(=O)N3CCC(C(=O)NCC4CC4)CC3)cc3sccc32)cc1 653786089 OBABAQTWNLYVFM-UHFFFAOYSA-N 451.592 4.138 0 1 JIAF CC(C)C[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 653793686 QLYJNZOOGSPPSH-NFBKMPQASA-N 499.619 4.405 0 1 JIAF C[C@]1(c2cc(Br)cc(F)c2F)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962637228 QYPJENRDPLNGMM-YOEHRIQHSA-N 466.200 4.488 0 1 JIAF CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OCc3nnc(C)o3)cc3c2[nH]c2ccccc23)cc1 1857570244 NKXWPKYRXKKYML-UHFFFAOYSA-N 491.529 4.351 0 1 JIAF Cc1noc(-c2ccc(OCCN3CC[C@@H](C(C(N)=O)(c4ccccc4)c4ccccc4)C3)cc2)n1 1911570418 FLWHTSWTIAIEHT-RUZDIDTESA-N 482.584 4.217 0 1 JIAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2[C@H](OC(C)=O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C 2356563834 NVEVLIQBRMJMIO-ZJBRBOAUSA-N 488.577 4.126 0 1 JIAF Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3C[C@@H]2C)CC1 4077049 MHLFSIKFFGNKDH-FVNWOWOISA-N 481.574 4.125 0 3 JIAF aggregator C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61904167 MLEMZUZHJQZKOV-SANMLTNESA-N 497.016 4.187 0 3 JIAF CCCCNC(=O)[C@H]1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1ccc2c(c1)OCO2 103049049 DCYLAUJIILFPGB-RUZDIDTESA-N 455.514 4.481 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccccc1F)CC(C)(C)O2 765419 CFCLZIHZFVHUDH-QHCPKHFHSA-N 495.595 4.285 0 1 JIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCc1ccccc1N 770033 GOWXOEDMNPBSHW-AZGAKELHSA-N 458.562 4.142 0 1 JIAF Oc1nc2ccccc2c2nc(CN3CCN(c4ccccc4Cl)CC3)c(Br)n12 13780717 FQUHELZXRZXLAM-UHFFFAOYSA-N 472.774 4.326 0 1 JIAF N=C(N)c1cccc(Oc2ccc(NC(=O)c3ccccc3)c(Oc3cccc(C(=N)N)c3)n2)c1 13797408 SCJOWVHNIQGJTQ-UHFFFAOYSA-N 466.501 4.487 0 1 JIAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CNCCOc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2 25966185 REZLHJHWHCIPJL-AWNSBBFMSA-N 482.602 4.394 0 1 JIAF COc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(C)c3)C2=O)cc1 26772254 JXSXZIYWHWZDKG-LEAFIULHSA-N 465.553 4.370 0 1 JIAF biogenic CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1ccc(OC[C@H](O)CNC(C)(C)C)cc1 27715525 NJYORZPIWUJWLN-MMVMNMOZSA-N 474.598 4.016 0 1 JIAF CNCCn1c(=O)n(C2CCN(CC[C@@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21 28874889 LLYKNZRBKQHMCX-HHHXNRCGSA-N 494.680 4.470 0 1 JIAF CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)CCc2ccccc21 29411977 FZZLMYBJLGZLFL-SFHVURJKSA-N 463.361 4.413 0 1 JIAF Cc1noc2c(-c3ccccc3)nn(C[C@H](C)CN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12 35080220 TUGPMTJLOKBGLL-GOSISDBHSA-N 477.996 4.472 0 1 JIAF CCCCCC[C@@H](O)[C@H](CCC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140071 IZHJRKJUNADDBG-DXBBTUNJSA-N 485.710 4.293 0 1 JIAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1cccnc1)N(CCCN)C(=O)c1ccc(C)cc1 72118821 PYZJEBUGEMSRBU-JOCHJYFZSA-N 475.618 4.152 0 1 JIAF COc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1 84403444 TWVZSUBLDQVWIL-UHFFFAOYSA-N 482.533 4.297 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95867152 DASFEMRUKZAWRC-ZYLNGJIFSA-N 479.621 4.007 0 1 JIAF COC(=O)c1cc2c(OC[C@H](N)Cc3c[nH]c4ccccc34)ccc(Br)c2n1C 103224928 DRXJHWNBBNOUHK-CQSZACIVSA-N 456.340 4.158 0 1 JIAF C[C@]1(CF)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1 143382521 IIBZCTVWRDSGMY-FOIQADDNSA-N 453.392 4.410 0 1 JIAF O=C1O/C(=C\Cn2cc(-c3ccccn3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1 169328362 SICFUVUVTLUUSR-OYKKKHCWSA-N 466.497 4.426 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@H](O)[C@H](C(=O)OCC)[C@@H](c1ccccc1OC)C2 169691515 VMQWUWNBYZZMLI-XZLZDHACSA-N 490.556 4.190 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1 587050619 PRRPTQOMYNYCBB-MDZDMXLPSA-N 481.000 4.359 0 1 JIAF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587122710 WSWRWIFYWUMWKJ-UHFFFAOYSA-N 450.442 4.235 0 1 JIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc(Br)cnc4[nH]3)o2)c1 587156908 BGBZMFMSWGBBJP-UHFFFAOYSA-N 467.096 4.457 0 1 JIAF COC(=O)c1ccc(Oc2ccc3nc(C[C@H](NC(=O)OCc4ccccc4)C(=O)O)[nH]c3c2)cc1 587204365 XEGKGOUXRNOMMT-QFIPXVFZSA-N 489.484 4.064 0 1 JIAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369388 GWHBNPVWOMUYJW-KSVBPBMVSA-N 460.523 4.343 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587762967 VXQXYQOAYIYXFX-WIRVKHDMSA-N 461.375 4.013 0 1 JIAF CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587792199 LSIPSMLGKODGPC-CYBMUJFWSA-N 456.352 4.001 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587839735 IBMBQVWIWBDDGZ-SZNDQCEHSA-N 469.420 4.464 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccn(Cn2cc(Cl)cn2)n1 587865284 SFUJTEMOLUETPU-UHFFFAOYSA-N 464.835 4.208 0 1 JIAF O=C(NCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(OC(F)(F)F)cc1 653857047 UPCBFHDKQOJXHR-KKSHJYNMSA-N 463.544 4.210 0 1 JIAF COc1ccc([C@@]2(CCCCCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963023890 IVDIDWOZSOOLKX-WGDIFIGCSA-N 452.551 4.036 0 1 JIAF CCOC(=O)c1ccsc1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963136956 FVPQNKSTLMYXPC-JOCHJYFZSA-N 466.559 4.312 0 1 JIAF CC(=O)c1c(C)c2cnc(Nc3ccc(N4C[C@@H](C)N[C@H](C)C4)cc3)nc2n(C2CCCC2)c1=O 1772655763 DLCSOVFRLIMWJH-IAGOWNOFSA-N 474.609 4.348 0 1 JIAF N=c1[nH]c2cc(-c3ccccc3)cc(CC(=O)O)c2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1 1857642199 FSMNBGWEFVUIAV-JTHBVZDNSA-N 455.514 4.023 0 1 JIAF C/C(=C/CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)CO 1857761630 LYMCCADDHDZEQJ-AOGDUOAFSA-N 492.741 4.444 0 1 JIAF CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C)CC3)c1 1911570960 ZLQKLIKDFOCEBV-UHFFFAOYSA-N 497.603 4.169 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCCCn3ccnc3)C[C@@H](c3ccccc3)N12 2356301217 YSDNAYOWBAIYNF-FBZFJNBBSA-N 483.616 4.389 0 1 JIAF COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]21C 2356404762 WJCJHJXJMPLPTI-UUWKTCQVSA-N 464.643 4.108 0 1 JIAF CC(C)[C@@H](CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)O 2356493939 LRBORSRGSBLHKA-PNBOWXKBSA-N 478.714 4.196 0 1 JIAF COc1ccc([C@H](CC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c2cc3c(cc2O)OCO3)cc1 2356766010 DJBWMZRRZUISPE-QAPCUYQASA-N 459.502 4.405 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4080827 WZTWVKAHHUKNIB-FUPPJEDESA-N 453.970 4.340 0 1 JIAF COc1ccc(CCC[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 4383673 DIVAEKHDCUWWIG-SFHVURJKSA-N 466.481 4.318 0 1 JIAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccc4)nn4c3N(CC4)C(=O)C2)cc1 13743183 MMQVOMOXNMJGMC-UHFFFAOYSA-N 459.513 4.464 0 1 JIAF CC(=O)O[C@H]1C[C@H]2C(C)(C)[C@@H](O)C[C@@H](O)[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]12C 13783677 UWNQSONNONTGTF-OXQFVODOSA-N 486.605 4.336 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C[C@]12Cc1ccc3ccccc3c1C2 29465583 WWHBVDPXSKVTSJ-KLDWBYLXSA-N 493.603 4.074 0 1 JIAF CS(=O)(=O)c1ccccc1-c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40393125 FNQKXILIIVSGEJ-UHFFFAOYSA-N 476.489 4.186 0 1 JIAF Oc1ccc(CCNc2nc(NCc3ccc4cc(Cl)ccc4c3)nc(N3CCNCC3)n2)cc1 45226625 PZIJTCRQDIUYAI-UHFFFAOYSA-N 490.011 4.060 0 1 JIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@@H]1c1cccc(OC(F)(F)F)c1 49045718 CTRQZHLDFMECBD-HZPDHXFCSA-N 451.832 4.022 0 1 JIAF COc1ccc(CN2C[C@@H](COCc3ccccc3)Oc3cccc(F)c3S2(=O)=O)cc1 72138430 MGMAACKIOVBGLD-NRFANRHFSA-N 457.523 4.003 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)cs1 82070745 YCYBBXWNUSZUKI-LJQANCHMSA-N 492.645 4.108 0 1 JIAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143255 HJGJGSDFIMBADP-HNAYVOBHSA-N 454.571 4.300 0 1 JIAF CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1 89464790 OTHOIVJRAHPREM-UHFFFAOYSA-N 497.525 4.349 0 1 JIAF O=C(Nc1ccccc1F)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873876 UUKGUSUARHZAIY-KKUQBAQOSA-N 460.553 4.344 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2 100772848 XBPVWACQUMEORV-WNWVKMCLSA-N 486.561 4.057 0 1 JIAF endogenous,in-man O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@H]3CCc4ccccc4[C@H]3C2)CC1)c1ccccc1 100846092 ORPLAJNEPSJMDF-GRADPPADSA-N 451.636 4.262 0 1 JIAF O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(OC(F)(F)F)cc2)c1 103247920 IOTRBXRSOUGNJM-WOJBJXKFSA-N 450.457 4.469 0 1 JIAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5cncn5c4)c3c2)C1 147810472 DJHIGCVRBVIBCE-HXUWFJFHSA-N 498.562 4.420 0 1 JIAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCCCN1CCCC1)C21CC1 168395163 NIDCTTZRYAGKKP-PLACYPQZSA-N 474.443 4.042 0 1 JIAF CN1CCN(CCNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 169703766 TYXPZNRGVHSGJW-UHFFFAOYSA-N 454.981 4.208 0 1 JIAF O=C(NCc1ccc([S@](=O)c2cccc(OC(F)(F)F)c2)cn1)c1cc2ccncc2o1 223404101 FYBUQDCONREHEO-JGCGQSQUSA-N 461.421 4.218 0 1 JIAF C[C@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 253632920 DGTMIMHRRNWLRG-CRFBAAHOSA-N 452.334 4.390 0 1 JIAF COCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1Cc1cccc2ccccc12 299831953 PERDDJCJTXUBKW-UHFFFAOYSA-N 474.605 4.249 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2c1 586938676 QMPISQGIDNMZOD-INIZCTEOSA-N 456.351 4.332 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1 587017036 GWSWCBYAOIAHIU-UHFFFAOYSA-N 484.603 4.127 0 1 JIAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1OC 587055389 BHSPZUCYXVGVQV-UHFFFAOYSA-N 475.896 4.129 0 1 JIAF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2c1 587130747 PPALXOIEZORYPW-UHFFFAOYSA-N 498.515 4.030 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331490 HKMKFMZCINYOEC-OZXSUGGESA-N 466.436 4.447 0 1 JIAF CC(C)(C)OC(=O)N1C[C@]2(CC[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348487 XRYYYJBZCXAQNH-NNPDTBDGSA-N 471.481 4.113 0 1 JIAF CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)[C@@H]2C(=O)C(=O)O 587352566 MRQFHWJXOQHCDN-KIHWCURASA-N 452.478 4.355 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCCO)cc1Br 587537652 ABLPGLAEDZEKAT-KNQAVFIVSA-N 457.276 4.229 0 1 JIAF COC(=O)c1cc(Br)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1C 587683889 XRSNRRGGKYXCBH-GLEZIHRCSA-N 460.141 4.099 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cncc(C)c3[nH]2)cc1 587953140 FKYVHOKIIYBKPE-VXKWHMMOSA-N 473.485 4.091 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C[C@](C)(C(=O)O)c3ccc(Br)cc31)N(C)[C@H](C)C2 962571076 OPGYOZWQYIGTBE-RSOXZXONSA-N 460.368 4.332 0 1 JIAF CCC[C@]1(c2cc3cccc(OC)c3oc2=O)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962635036 NWGQNELTLYEGPT-MBSDFSHPSA-N 477.435 4.343 0 1 JIAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)c2ccsc2CCN3Cc2cccnc2)C1 962995073 FCCYDDSTFSLYBU-DEOSSOPVSA-N 454.640 4.113 0 1 JIAF CCOC(=O)CC[C@]1(c2cccc(F)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963154260 WRIGMVHJLPLVEM-SBUREZEXSA-N 478.542 4.116 0 1 JIAF C[C@H](F)[C@H]1COC(=O)N1c1nc(NC2(c3cn(-c4ccc(F)c(Cl)c4)cn3)CC2)ncc1F 1857574346 MJMGJMRBYPDOGA-MEDUHNTESA-N 478.862 4.378 0 1 JIAF CCCCCn1nc(C(C)(C)C)cc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 1857762218 MEQWMRNDJVOANX-MRXNPFEDSA-N 466.623 4.301 0 1 JIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@@H](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@@](N)(CCCO)C2 2356853346 RFWGAXDHTKPMCK-WVMNPIQHSA-N 457.703 4.499 0 1 JIAF Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4cccc(Br)c4)no3)CC2)c1 61959850 TWEJRIKNEWETGH-UHFFFAOYSA-N 469.383 4.397 0 3 JIAF COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492309 ZIJIREJILPCEPA-DEOSSOPVSA-N 480.605 4.428 0 1 JIAF NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1 3819442 QUVLOFNDTLPRMU-QHCPKHFHSA-N 497.108 4.200 0 1 JIAF CCCN(CC1CC1)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 4048887 RYHUNEUQNJJVBB-UHFFFAOYSA-N 463.582 4.194 0 1 JIAF COc1c(O)ccc([C@H]2COc3cc(Oc4cc(O)c5c(=O)ccoc5c4)cc(O)c3C2=O)c1OC 13461411 IPGYPGGXLJIVMD-OAHLLOKOSA-N 492.436 4.078 0 1 JIAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@@H](Oc3ccc(F)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 13473809 UMMMPHSPVYALOO-DLTDCEFJSA-N 494.471 4.332 0 1 JIAF COc1ccc(N[C@@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)c2ccc3c(c2)OCO3)cc1 19203009 YPMLOVOJVUHVDZ-FQEVSTJZSA-N 472.497 4.408 0 1 JIAF biogenic Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccc(Cl)cc4)cc[nH]c3=O)nc12 28893658 NOTYZJDDBQLRNQ-SFHVURJKSA-N 474.952 4.081 0 1 JIAF CCN1C(NCCc2ccc(Br)cc2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C 36381596 LBJVCEROIVNXJO-NRFANRHFSA-N 456.384 4.461 0 1 JIAF CC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(CC(=O)O)c4ccc(Cl)cc43)C2)cc1 43152715 GQJNUVRVZIOMMI-GOSISDBHSA-N 476.982 4.345 0 1 JIAF Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c(C)c1C(=O)N1CCCCC1 71296106 GTMLSHDUPXMHDE-PGMHBOJBSA-N 452.574 4.236 0 1 JIAF CCN1CC[C@@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(OC)cc23)C1 72176808 AESIYCMUQBIRTJ-OAHLLOKOSA-N 463.397 4.459 0 1 JIAF O=C1N[C@@H]2[C@H](CCCCCc3cn(CCCOc4ccc5ccccc5c4)nn3)SC[C@@H]2N1 89469579 JLCFTAIPJCGDFV-HJOGWXRNSA-N 465.623 4.169 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688254 GXVYAWRPGJOMAV-WYEJZRMESA-N 485.600 4.180 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95691236 QXMKZAKCOIHKOR-ANSQWYIGSA-N 497.611 4.294 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@H](CO)N3C)c1 95878640 ZSJKMADIWCANIW-DDZLNHKNSA-N 472.541 4.105 0 1 JIAF CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 100490746 FUQMSFDUKMSWOU-MLHJIOFPSA-N 489.617 4.320 0 1 JIAF O=C1[C@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccccc1 101810737 VYSZAOJRBSLITO-URXFXBBRSA-N 468.900 4.485 0 1 JIAF CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cccnc3)c2)c(Cl)c1 103246672 YQEOQTIDXJNRAG-UHFFFAOYSA-N 464.330 4.297 0 1 JIAF O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1 103279482 WSUQUHILHWKIDT-UHFFFAOYSA-N 466.585 4.296 0 1 JIAF Cc1c(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)oc2ccc(CN(C)C)cc12 113656570 JOOYEPMWNZTNNB-DEOSSOPVSA-N 474.483 4.042 0 1 JIAF Cn1c(CCCOc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc21 148770805 ZPCWQIXNFCKPGZ-UHFFFAOYSA-N 480.572 4.404 0 1 JIAF CCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1 169707352 DVKJFYWQUBFGSP-INIZCTEOSA-N 488.466 4.301 0 1 JIAF COc1ccc(OC(F)(F)F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225039424 YWLCWAQPWCSDIF-UHFFFAOYSA-N 476.436 4.400 0 1 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)cc1 299886488 XGUGUUIELZWCAC-NIYJGHKDSA-N 498.627 4.378 0 1 JIAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cccc(S(N)(=O)=O)c4[nH]3)c(Cl)cc12 587078261 MUIWISWSHCNSHZ-NSHDSACASA-N 461.927 4.063 0 1 JIAF Fc1cccc(Cn2nnc(-c3nc4ccc(I)cc4[nH]3)c2Cl)c1 587160299 AKWAQWMKVDDGKJ-UHFFFAOYSA-N 453.646 4.267 0 1 JIAF CN1CCN(c2ccc3nc(-c4cc(Cl)cc(I)c4)[nH]c3c2)CC1 587185191 YYYQZCYRAHIYRU-UHFFFAOYSA-N 452.727 4.240 0 1 JIAF CCN(CC)C(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587334340 DUOBVRMGVZYLNW-LBNVMWSVSA-N 488.515 4.001 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)([C@H]1CCN(C(=O)OC(C)(C)C)C1)CC2=O 587474608 GKAGDYSQDQKFAW-LMKMVOKYSA-N 461.555 4.259 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cc(C)ccc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597795 RWKVASWZZSVMJV-HOFKKMOUSA-N 460.482 4.388 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CC/C2=C\N(C)C)N1 587764956 AUOHEXOHUPMAGQ-XHTPRNKISA-N 468.411 4.404 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2=C(c3ccccc3)N(C)c3ncnn3C2)N1 587793113 JTEKJWDYDASDLZ-XCLFUZPHSA-N 454.347 4.316 0 1 JIAF CC(C)(C)OC(=O)NCC(=O)N1CC[C@@H](C[C@@H]2c3ccsc3CCN2Cc2ccco2)C1 962702530 AUMJSEOIJUQGNL-FXAWDEMLSA-N 459.612 4.204 0 1 JIAF COc1ccccc1[C@@]1(c2cccc(CN3CCSCC3)c2)NCCc2nc3ccccn3c21 962980176 BXQSCYRQZLYURW-MUUNZHRXSA-N 470.642 4.329 0 1 JIAF C[C@]1(Cc2ccccc2C(=O)O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421226 YQYNOLQCIHXKIW-FIPFOOKPSA-N 468.509 4.476 0 1 JIAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N(C)C[C@H]1CCCO1 1772658107 SBONVHODRGQAHV-JBBQQGGESA-N 467.629 4.223 0 1 JIAF C[C@@H](CCC(=O)NCc1ccncc1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356400430 ZCMMGXWHAKYRQX-RWZSGQHDSA-N 498.708 4.076 0 1 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61903184 XSLTZOHHWUSOSW-QHCPKHFHSA-N 489.018 4.107 0 3 JIAF COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCCCC4)cc32)cc1 758296 XCAJNDVEAFQHCJ-AREMUKBSSA-N 491.632 4.316 0 1 JIAF Cc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2ncnc(N3CCN(c4ccccc4)CC3)c12 2931422 VKZMNORSMJMKSC-UHFFFAOYSA-N 473.558 4.307 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4040173 ZESYXTZNXSNPIV-VWNXMTODSA-N 472.992 4.239 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4054015 UNAVIGHHIVYBIC-SSPYTLHUSA-N 495.373 4.399 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4211438 MKYZKAFPJXTPKF-QWFCFKBJSA-N 464.324 4.009 0 1 JIAF CCN1[C@@H](C)CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H]1C 13796118 PVPIANQNAAKIIB-IYBDPMFKSA-N 474.005 4.336 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)c1OC 16042900 QEVQWBWRVGQWPH-KCWPFWIISA-N 481.552 4.070 0 1 JIAF biogenic Oc1ccc(CNCCCNCCCCCCCCNCCCNCc2ccc(O)cc2)cc1 27648854 GAWMUZPJYDLDRB-UHFFFAOYSA-N 470.702 4.277 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1ccc(OC[C@@H](O)CNC(C)(C)C)cc1C 27712737 MTCHVIIETFBVJP-OZMOBVEGSA-N 488.625 4.324 0 1 JIAF CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1 38217336 AOPWQMZXHFQASV-QPPBQGQZSA-N 467.576 4.318 0 1 JIAF CN(C)C12C[C@H](c3ccccc3)C([C@H](OC(=O)CN3CCC(O)CC3)C1)[C@H](c1ccccc1)C2 40917539 PZDNXCCXVDVOLA-DFINWVHASA-N 462.634 4.037 0 1 JIAF COc1ccc([C@@H](c2oc(CO)cc(=O)c2O)c2c[nH]c3ccc(Br)cc23)cc1 64559117 GTJKMRMVTFIUAD-HXUWFJFHSA-N 456.292 4.270 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccco1 72114311 QWORNXBUCBIEJA-IBGZPJMESA-N 450.564 4.042 0 1 JIAF NC(=O)c1ccccc1Nc1cc(Oc2ccc(N3CCNCC3)cc2)ncc1C(F)(F)F 73163962 QSCQLHKHLCTFFF-UHFFFAOYSA-N 457.456 4.145 0 1 JIAF COc1ccccc1Oc1c(CS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC 84758361 QSYBKYXDCRITDE-UHFFFAOYSA-N 478.530 4.025 0 1 JIAF in-man O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(F)cc2)COC1=O)NCc1ccc(Cl)cc1 95576627 VTIGBNHBOYANTF-ZMMOYELXSA-N 472.944 4.242 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H]1CO 95877900 PYKGCKSOYKTFLK-DCEDVJGZSA-N 470.541 4.194 0 1 JIAF CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(C(F)(F)F)cc2)CC1 96938978 CYICENNITFNASY-UHFFFAOYSA-N 479.497 4.173 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H](CC=CC(=O)OC2(C)C)C2=CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]21C 100779624 VIZDPIMTQWFZEF-FZPXAKTKSA-N 496.556 4.207 0 1 JIAF endogenous,in-man COc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)N[C@@H]5C[C@]4(C)Oc4ccccc45)cc3)CC2)c1 101415828 JHMBUVIRJOTAJN-IRPSRAIASA-N 498.583 4.427 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H]3O[C@H]1[C@H](O)[C@@]23CO 102324581 LNFFTNDQZFXWHS-AWKQTGINSA-N 488.709 4.072 0 1 JIAF Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(O)c3ccccc3C1=N2 103623948 YSGSBQAFYYFOAD-OAQYLSRUSA-N 463.493 4.202 0 1 JIAF NC(=O)c1cc(-c2ccc(F)c(Cl)c2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12 113205372 DCGMYTVQQYBPMD-UHFFFAOYSA-N 451.885 4.352 0 1 JIAF COCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1 114344386 YOZQOXRJRWBJBE-JOCHJYFZSA-N 455.518 4.171 0 1 JIAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1 147041571 GETLWSOEMZFCBU-JTQLQIEISA-N 452.857 4.289 0 1 JIAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(COc2ccc3c(c2)CC(C)(C)CC3)cc1F 216205186 XXTAJTYBYAKGEZ-UHFFFAOYSA-N 468.978 4.109 0 1 JIAF COc1ccc(Cn2nccc2-c2ccc(OC[C@H](O)CN3CCc4ccccc4C3)cc2)cc1 219746302 MWGNSWFZKWROJD-AREMUKBSSA-N 469.585 4.405 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)[C@H](C)C(=O)[C@@H](C)[C@H]2c2cccc(C)c2)CC1 299846453 RFNOCRVQJNWKBM-XQVMISGQSA-N 491.632 4.235 0 1 JIAF O=S(=O)(c1ccc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2c1)C(F)(F)F 587082784 WOKIIXSHJRYDFV-UHFFFAOYSA-N 456.833 4.410 0 1 JIAF O=C1NCC[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)[nH]c21 587324345 QKUNDYXXEYZTSC-PGRDOPGGSA-N 471.282 4.010 0 1 JIAF COc1cc2[nH]cc([C@@]3(c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)c(=O)c2cc1OC 587394847 KLOKTHBIFQFUEQ-MHZLTWQESA-N 456.498 4.345 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1cc(C(=O)OC)ccc1C(=O)OC)CC2=O 587468714 ALYFMYJPSWEBJZ-HSZRJFAPSA-N 463.486 4.415 0 1 JIAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 587512413 DFGDMIYCWBVZAB-FUMQJTLXSA-N 479.573 4.295 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545057 GHYZSJDBOGILQS-OFVILXPXSA-N 466.873 4.425 0 1 JIAF C[C@]1(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572319 RVSRDYYFXAEQMB-CJFMBICVSA-N 491.500 4.020 0 1 JIAF N[C@@H](Cc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)C(=O)O 587574995 HPJBVCSCNHSYON-NKQQYQHASA-N 481.504 4.252 0 1 JIAF Cc1nn(C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1I 587732663 MACDQLMMSUCKJP-XXFAHNHDSA-N 478.147 4.147 0 1 JIAF COc1nccc(I)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587738327 MVFFOUIPEDKVTN-VXJOIVPMSA-N 477.115 4.220 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3(CCNCC3)Oc3cn(C(C)(C)C)nc32)N1 587759095 KGMWRCLXXDDSID-QKFKETGDSA-N 477.422 4.222 0 1 JIAF Cc1cc(CNCc2ccc(OCc3nnc(SC4CC4)n3-c3cccnc3)cc2C)no1 621485831 ONQHSDNVOSBXIA-UHFFFAOYSA-N 462.579 4.390 0 1 JIAF O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)NCc3ccccc3)c1)C2=O 653806372 WCAVPFCQOCDQKA-UHFFFAOYSA-N 483.524 4.106 0 1 JIAF CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963031957 SBPMOLCMLNKDJX-VKGTZQKMSA-N 478.589 4.290 0 1 JIAF CCOC(=O)C[C@]1(c2c[nH]c3ccccc23)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963138507 HYAZMRGSQSUIQN-UUOWRZLLSA-N 485.562 4.068 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCOC[C@H]2OCc2ccccc2)N1 963191173 YXKUAIVTJQATJY-FVJLSDCUSA-N 455.860 4.159 0 1 JIAF COc1cccc2c1NC(=O)[C@@]21c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963929353 UUFWVADPPCMUQC-VWLOTQADSA-N 490.951 4.033 0 1 JIAF CC(=O)Nc1ccc(CCc2nc(NCCc3ccccn3)c3c(C)c(C(=O)O)sc3n2)cc1 1772650510 JKCWEVLFHZCHNB-UHFFFAOYSA-N 475.574 4.491 0 1 JIAF COc1ccc(C(=C(CC(=O)O)C(=O)OC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC 1857623051 XLGLQOPNRWNSBZ-UHFFFAOYSA-N 488.533 4.348 0 1 JIAF CC(C)NCC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1C(F)(F)F 1857640672 FYIOHVHUUJUEAI-HXUWFJFHSA-N 457.452 4.488 0 1 JIAF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CCC3=C4CC=C5C=CCC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 2356565590 DRPDWXHSTXAORU-SQIDSKNNSA-N 452.591 4.493 0 1 JIAF COC(=O)N1C[C@H](C)C[C@@H]2O[C@]3(CC[C@@H]4C(=C3C)[C@H](O)[C@@H]3[C@@H]4CC=C4C[C@H](O)CC[C@@]43C)[C@H](C)[C@@H]21 2356633388 WPMPQHGQKMKABD-VLIUKDKRSA-N 485.665 4.452 0 1 JIAF COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(O[C@@H](C)C(=O)NCCC(C)C)=CC1=C4C=CN3 2356872599 JODSOTCVFAYWJO-INIZCTEOSA-N 488.564 4.126 0 1 JIAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764872 JOPYSQPTLMGMKN-SIKLNZKXSA-N 485.625 4.343 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cccc3ccccc23)C1 4076691 AVUKNJMQQQEVEO-PBXXJUDPSA-N 461.949 4.322 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)cc1OC 4081732 GQRFIWNTDWAQGV-GMAHTHKFSA-N 454.910 4.401 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4151880 MFNMIXKMMGRLKZ-OTPBECDQSA-N 492.389 4.145 0 1 JIAF COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1 13441435 ZINLARKOVIPOJW-UHFFFAOYSA-N 466.028 4.424 0 1 JIAF O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 22934433 LISSSJUGZCLIKR-OAQYLSRUSA-N 451.570 4.362 0 1 JIAF Cc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc([C@H](O)c4ccccc4)cc32)n1 29134403 HEVLJVLIRXCCAT-AREMUKBSSA-N 457.578 4.081 0 1 JIAF C=CCN(C)C(=O)C[C@@H]1c2nc(Nc3cccc(O)c3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 44681461 BHDIRZHDUBXXMV-JANYQERESA-N 485.650 4.042 0 1 JIAF biogenic O=C(C[C@H]1CCNC[C@H]1Cc1cc(-c2ccccc2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 50567203 HLOKIEHXZOVXFR-FGZHOGPDSA-N 499.615 4.007 0 1 JIAF biogenic CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cccc(F)c4C3=O)CC2)CC1 53006859 DXHONOPMEUDNFH-UHFFFAOYSA-N 465.569 4.342 0 1 JIAF CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(N)=O)c2C1 73219183 VYFAUKUIHFXSHR-UHFFFAOYSA-N 489.766 4.161 0 1 JIAF COc1cc2nc(N3CCCN(C(=O)c4ccoc4)CC3)nc(NCc3cccs3)c2cc1OC 82118854 ADCJOPMIRWVJLR-UHFFFAOYSA-N 493.589 4.266 0 1 JIAF CC[C@H](C)Nc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144033 PIRINDASCAPYIV-HNNXBMFYSA-N 494.548 4.039 0 1 JIAF C[C@@H](NC(=O)c1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 84710445 UAAGAPAGCIEIPW-GFCCVEGCSA-N 477.371 4.389 0 1 JIAF Cc1cc(-c2nnc(NCC3OCCO3)o2)nc2c(C(F)(F)F)cc(OCC(F)(F)F)cc12 103259509 NOUNIIPNEKWFTF-UHFFFAOYSA-N 478.349 4.338 0 1 JIAF C[C@@H]1CN(c2sc(C3CC3)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21 143677679 NYCIVVXGRDGDMY-MRXNPFEDSA-N 498.616 4.046 0 1 JIAF CCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291263 ODLUKORLPUOBGR-LDBYXDLTSA-N 470.346 4.026 0 1 JIAF COc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nn(C(C)C)c2c1 169702659 DCJFBYWGHMZXNY-UHFFFAOYSA-N 478.549 4.315 0 1 JIAF COC(=O)[C@@H](OC(C)=O)[C@@H](C(C)C)[C@]1(C)CC[C@@]2(C)CC[C@@H](OC(C)=O)c3coc(c32)C1=O 238773302 DUVKCZPWAMKRGI-RGEYCFOTSA-N 462.539 4.295 0 1 JIAF CN(c1cccc2ccccc12)S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCC1 299862842 KCIJEMULLKTMSK-UHFFFAOYSA-N 467.616 4.137 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1 586921908 PABQFAAJDGWPBT-UHFFFAOYSA-N 483.615 4.234 0 1 JIAF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3c[nH]c(=N)[nH]c-3n2)cc1 586958349 BORICTTVQVASPR-INIZCTEOSA-N 458.588 4.003 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(Br)c(F)c2[nH]1 586999875 JVYNBXKBGVWJFP-UHFFFAOYSA-N 469.108 4.195 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587051359 WEDFPBIEFHZEFH-HJWRWDBZSA-N 481.984 4.439 0 1 JIAF Ic1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587188772 WKMZCMBKPYUWEE-UHFFFAOYSA-N 486.054 4.087 0 1 JIAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(Oc4ccccc4)cc3[nH]2)c1 587231236 MZNINSHADYLULJ-UHFFFAOYSA-N 458.518 4.303 0 1 JIAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1 587232310 WITXFAOLMFDTSA-UHFFFAOYSA-N 468.863 4.183 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587232500 YBINDAQYISPMJD-GHMZBOCLSA-N 464.282 4.260 0 1 JIAF Cc1ccc(CCc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1N 587250767 PDDWWPFOODNPFH-UHFFFAOYSA-N 496.659 4.281 0 1 JIAF O=C(O)CCNC(=O)CC[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375331 MPFTZVPEZZSXDG-NOZRDPDXSA-N 483.517 4.218 0 1 JIAF COc1nc(OC)c(OC)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1I 587501093 BFUICBSHGPORJI-HNNXBMFYSA-N 495.313 4.297 0 1 JIAF COC(=O)[C@@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517586 QCMGIILHOCFNQM-VSGBNLITSA-N 499.604 4.439 0 1 JIAF COc1ccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587739636 BUUZEOAWOCTEDH-GTJPDFRWSA-N 451.336 4.384 0 1 JIAF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3occ(CC(=O)NCCO)c3c2)n1 653762209 DELAJMAZXHWSGY-HSZRJFAPSA-N 456.546 4.339 0 1 JIAF Cc1cncc(-c2ccc(-c3cc4cncnc4n(C[C@H]4CC[C@H](N)CC4)c3=O)c(Cl)c2)n1 653899269 GEEQAZJUJDNBFD-RUCARUNLSA-N 460.969 4.395 0 1 JIAF O=C(O)Cc1ccc2c(c1)[C@@]1(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N13)c1ccccc1OC2 962666105 MEJKNRVJAZQZGP-LOYHVIPDSA-N 494.547 4.145 0 1 JIAF CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1 962920354 ANAXPDLHZJGMTH-XCZPVHLTSA-N 456.542 4.145 0 1 JIAF COc1cc2c(cc1OC)[C@@H]1C[C@@]3(CC(=O)N1CC2)c1ccsc1CCN3Cc1cccnc1 962999432 RMWVJOMJCXJMTQ-WXVAWEFUSA-N 475.614 4.334 0 1 JIAF C[C@H](CC(=O)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1ccccc1 1772630615 HZDAQXMGNYLXAY-YKSBVNFPSA-N 461.562 4.268 0 1 JIAF Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)[C@@H]2CCCCN2)sc1CCO 1772633538 XCGURELGTFUFHU-RXVVDRJESA-N 477.005 4.387 0 1 JIAF COc1ccc(N2N=C(C)[C@@H](C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1-c1ncco1 1857572033 WKHLFRDHGMGHAN-IBGZPJMESA-N 454.433 4.439 0 1 JIAF COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1c(OC)cc(OC)c(OC)c1OC 1857576918 RWDZDGXEIUOARC-BNFZFUHLSA-N 474.506 4.017 0 1 JIAF COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(NS(C)(=O)=O)cc3)cc1)CC2 1857600442 UWMQFLLLVMCZQP-UHFFFAOYSA-N 452.576 4.301 0 1 JIAF CC(C)CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O)[C@@]1(C)C(=O)C[C@@H]([C@H](C)O)[C@@]1(C)CC3 2356464837 UUZGDUUMSXNTFL-FONFDLSHSA-N 490.681 4.195 0 1 JIAF Cc1nc(-c2cccs2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC2(CC(=O)O)CCCC2)n1 2356811981 BHFSTILMLFQUNX-XUVXKRRUSA-N 482.650 4.233 0 1 JIAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3ccccc3)C(=O)[C@@]21Cc1ccccc1 15936630 MVJKZTDNCUZKCI-SFOWLQBLSA-N 493.563 4.121 0 3 JIAF COc1ccc(-c2n[nH]c3nc(N4CCN(C(=O)c5ccoc5)CC4)cc(C(F)(F)F)c23)cc1 61943386 HCGIAWLZAHTREB-UHFFFAOYSA-N 471.439 4.208 0 3 JIAF COc1ccc(OC)c(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cccs2)c1 201486072 LERUDQNCCHHZPG-UHFFFAOYSA-N 477.604 4.216 0 3 JIAF C[C@@H](n1cnc2cc(-c3ccc(F)cc3)sc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 841100 JLJNPNJUCJBBID-JBEBIEQOSA-N 497.502 4.283 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4051236 MDCALLQCTVRJPI-APTRMMRNSA-N 479.577 4.303 0 1 JIAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4205352 PXZDXPGEDFSAEF-FNHZYXHNSA-N 469.738 4.221 0 1 JIAF COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3cccc(Cl)c3)nc21 4238881 HDYLUQPADNVNQG-UHFFFAOYSA-N 461.909 4.437 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCN1CCCC1=O 4296871 IMVIGYKZCBOETQ-UPVQGACJSA-N 487.959 4.098 0 1 JIAF COc1ccc(Br)cc1S(=O)(=O)N1CCC(N2C(=O)OCc3cccc(C)c32)CC1 13611817 XHYGTKAVJSVZCX-UHFFFAOYSA-N 495.395 4.076 0 1 JIAF COC(=O)C[C@](O)(C(=O)OC)[C@@H](CCCCCCCCCCCCCCC(C)=O)C(=O)OC 14500177 JNQDVVBGWIOKAM-SQJMNOBHSA-N 472.619 4.293 0 1 JIAF biogenic COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@@H]([C@H](OC(C)=O)C(C)(C)OC(C)=O)CO2 14677108 IOELSRBWPWTRTK-GKVSMKOHSA-N 466.486 4.218 0 1 JIAF biogenic Cc1ccc2cccc(NC(=O)c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)c2n1 27441821 UUMHHSNGFNSROM-UHFFFAOYSA-N 456.936 4.347 0 1 JIAF C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@@H]1C[C@@H]1c1ccccc1 51212498 JSVNNLRZCJAYTQ-ZLGUVYLKSA-N 497.437 4.037 0 1 JIAF COc1cccc2c1CCC[C@@]21CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1 64549274 AFYFGCAEDGKSJG-DEOSSOPVSA-N 453.612 4.249 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95680818 AXBYAEYBSLHARC-GNBJCERTSA-N 497.611 4.294 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1 95714876 DASFEMRUKZAWRC-FHAGJXEFSA-N 479.621 4.007 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)CC1CCCC1 95725802 VYONLYPSEQJDHC-RRQZXNHTSA-N 469.601 4.230 0 1 JIAF COc1cccc(CN2CCC3(CC2)CN(C(=O)C2CC2)[C@H](CO)c2[nH]c4cc(OC)ccc4c23)c1 95865190 OAQBOJDIIXSOPB-RUZDIDTESA-N 489.616 4.005 0 1 JIAF C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 95899536 SOHVPPIHHSDNMV-AKGJGXJDSA-N 493.604 4.013 0 1 JIAF Cc1ccccc1C(=O)NCC1CCC(c2cc3n(n2)CCN3C(=O)COc2ccccc2)CC1 96910729 KZTYMJDBNCJJDL-UHFFFAOYSA-N 472.589 4.321 0 1 JIAF CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3F)cc(Cl)c2NC1=O 103298348 DIMWLDWJVSLUAT-SFHVURJKSA-N 493.866 4.149 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)nc2-c2ccccc2F)CC1 105179031 AWZUGACSFLQDDN-RADBSXNGSA-N 479.600 4.070 0 1 JIAF CC[C@H](C)[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 106420241 RNOXBGXBIPYFMR-ZSDSOXJFSA-N 478.574 4.223 0 1 JIAF CC(=O)NC1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)CC1 114764938 HDUJQTALMISQRY-UHFFFAOYSA-N 479.669 4.251 0 1 JIAF O=C1N(Cc2ncccc2C(F)(F)F)c2ccccc2[C@]12COc1cc3c(cc12)OCCO3 116665057 XGYVWWLZOMQVRF-QHCPKHFHSA-N 454.404 4.097 0 1 JIAF CN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1 137304631 RVBGHTGHDLQSCG-PLNGDYQASA-N 475.593 4.473 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1 141056806 WSPUTZHMMTZHDI-MRXNPFEDSA-N 477.842 4.152 0 1 JIAF NC(=O)c1cccnc1COc1cc(-c2ccc(OCC(F)(F)F)nc2)cc2ncccc12 147859655 ZEBIRCRXFHLRNH-UHFFFAOYSA-N 454.408 4.311 0 1 JIAF Nc1nc2ccc(OCC(F)(F)F)nc2n1C[C@H](O)c1ccc(C(F)(F)F)cc1Cl 169351126 VTCWFCGQSIOJEL-LBPRGKRZSA-N 454.758 4.360 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)N3CC[C@@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)cc1 205483521 LAPFCMAWXHJNDO-AFOFSFCSSA-N 496.673 4.289 0 1 JIAF COc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1 219745391 MWGNSWFZKWROJD-SANMLTNESA-N 469.585 4.405 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3cc(Cl)ccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221418967 NDSJHHUFQYVECX-CPUCHLNUSA-N 467.929 4.105 0 1 JIAF O=C(C[C@@H]1CC=CCCC(=O)N[C@H](C2CCCCC2)COC1=O)NCc1ccc(Cl)cc1 254134864 RTDDGSNRJAMSBI-UNMCSNQZSA-N 461.002 4.311 0 1 JIAF CN1CC[C@](O)(c2ccc(Br)cc2)[C@@H]([C@H](O)c2ccc(Br)cc2)C1 299807445 HENYQHJWPIDBGJ-QRVBRYPASA-N 455.190 4.085 0 1 JIAF COC(=O)c1ccc2nc([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1OC 587030242 BUWNOGUCXBXATK-KYJZABPNSA-N 458.565 4.485 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4CS[C@@H](Cc5ccccc5)N4)[nH]c3c2)cc1 587042644 VASFGJQLCDYDMM-GOTSBHOMSA-N 480.615 4.319 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 587048918 CWVCUFMXMYMEBM-CLFYSBASSA-N 451.914 4.492 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccccc1[S@@](=O)c1cc(OC)ccc1OC)[C@@H](C2)C3=O 587450297 SNGVVGXUIRIXGN-OLSNNEAQSA-N 450.512 4.368 0 1 JIAF CCCc1c(O)ccc2c1O[C@](Cn1cnc(C(=O)OCC)n1)(c1ccc(Cl)cc1)CC2=O 587458687 BLEOAJSHEQPNAO-XMMPIXPASA-N 469.925 4.327 0 1 JIAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O[C@H](C)C(=O)N(C)C 587571467 LFFYPGJJMDYNQM-CKQQRQADSA-N 477.513 4.349 0 1 JIAF Cn1cc([C@]2(c3ccccc3C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C(=O)O 587574149 ATIPWHVHLLNSOW-WXVAWEFUSA-N 485.448 4.033 0 1 JIAF CC1(C)OC[C@H]([C@H](OCc2ccccc2)[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)O1 587617955 RWBIIMWNLVDDQM-FIKUDORNSA-N 462.498 4.459 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)cc2)N1 587710196 CFCFPLIATQEIFI-ADLMAVQZSA-N 480.321 4.429 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2CC2)([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587769258 NXODSUFVTWETHQ-NYFKNOIKSA-N 469.395 4.364 0 1 JIAF COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587770167 CPZYJHNJUWGSMA-IQMFZBJNSA-N 463.391 4.227 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)N1 587841008 ORTGMECPAHEFJV-CQLKUDPESA-N 482.202 4.340 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)o2)cc1 587842650 VISYBPXSHTVFSA-QKVFXAPYSA-N 479.371 4.380 0 1 JIAF COC(=O)CN[P@@](=O)(Oc1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 653713268 SMLBUUJNHKMMIR-UUWRZZSWSA-N 481.397 4.494 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccc(CN3CC=CC3)cc1)(c1cc(F)cc(F)c1)NCC2 962923733 JRHVHOVODAZLSG-GDLZYMKVSA-N 473.567 4.476 0 1 JIAF N[C@@H]1Cc2cc(F)ccc2[C@]12c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963021830 ROMGZKLIEVPAHA-AZSVPQILSA-N 489.934 4.239 0 1 JIAF COc1cc(C=O)ccc1OCCCOc1ccc([C@@H]2NCCc3c(C)ccnc32)cc1OC 963069413 MKBFQNZWBMDFFM-SANMLTNESA-N 462.546 4.303 0 1 JIAF COc1cc2c(cc1OC)[C@@H](CC1(c3ccccc3)COC1)N(C(=O)c1ccccc1N)CC2 963148116 YQDAFVZEJRHSRN-XMMPIXPASA-N 458.558 4.384 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]34C(=O)Cc3ccccc34)nc(Cl)nc21 963916170 SFZWZFBYELUERJ-VWLOTQADSA-N 459.937 4.198 0 1 JIAF CCC[C@@H](c1ccc2c(c1)CCO2)N(C)Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1 1772579103 YNZIBFAJVQPLGJ-QFIPXVFZSA-N 466.578 4.131 0 1 JIAF CCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)C[C@H]3C)c1 1772580342 ADPNSUYZISECKN-OAQYLSRUSA-N 484.648 4.162 0 1 JIAF COCCCNC(=O)c1cn(Cc2ccc(Cl)cc2)c(=Nc2ccc3nc(C)sc3c2)nc1O 1772588627 AFLSKGUQFLOENU-UHFFFAOYSA-N 498.008 4.207 0 1 JIAF O=C(NC1CC1)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 1857759514 QQEZOHBLTCDYDC-UHFFFAOYSA-N 452.530 4.293 0 1 JIAF Cn1cc(-c2cc(NS(C)(=O)=O)cc3ccn(Cc4ccc(F)cc4)c23)c2ccnc(O)c21 1911572223 WPUPAOCVMFTOLI-UHFFFAOYSA-N 464.522 4.460 0 1 JIAF COc1ccccc1CN1[C@H]2CCC[C@@H]1C[C@@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C2 1911579549 NKNVQTJFJKZPQJ-MZADTFQBSA-N 454.567 4.037 0 1 JIAF COCO[C@H]1[C@@H](O)[C@@H](COCc2ccccc2)O[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 2178319892 HEIVMXIXURGOAZ-JYJZCUDQSA-N 494.584 4.080 0 1 JIAF C[C@@H]1C(=O)C[C@@H]2[C@H](O)CCC(C)(C)[C@@H]2C1=CC[C@@H]1[C@H](O)CC[C@@H]2OC(C)(C)[C@H](O)CC[C@]21C 2356329256 ABGNAICVJIMFGN-FHRYBTGRSA-N 462.671 4.421 0 1 JIAF OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1 61908801 SBWMWXJVCHRSAW-LOSJGSFVSA-N 484.604 4.240 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@H]3Cn4c(nc5cc(Cl)c(Cl)cc54)[C@H]3N2C)cc1 253961107 ZQRVOSAYQRZTEO-WVFSVQOHSA-N 459.377 4.086 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4044083 MBTBGVOJTAOSCO-IXCJQBJRSA-N 484.600 4.126 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCCN1CCCC1 4205047 QGYKWCUZOQHKNB-VWNXMTODSA-N 455.986 4.433 0 1 JIAF O=S(=O)(c1ccc2oc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc2c1)N1CCOCC1 6079712 NTQWKEZZXQJPPW-UHFFFAOYSA-N 475.530 4.136 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@H]1[C@H](C(C)=O)[C@H](C(C)=O)[C@@H]1c1c(OC)ccc2ccc(=O)oc12 14860248 WZTQDHIHDRTWFQ-USXZWKKNSA-N 488.492 4.208 0 1 JIAF endogenous,in-man O=C(Cc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1 28003026 RYESZZWSLBGXMJ-RUZDIDTESA-N 467.400 4.358 0 1 JIAF Cc1cc2c(cc1C)N(CCCOc1ccc(/C=C3/SC(=O)NC3=O)cc1)[C@H](C)C(=O)N2 28345580 IAWOKNRDUYCRIK-WMRWHDLOSA-N 451.548 4.243 0 1 JIAF CN(C)CC(=O)N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12 38390482 KNVOICXEDILAGT-VWLOTQADSA-N 479.584 4.446 0 1 JIAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)([C@H]2CCCC[C@@H]2O)CC1 40874024 LJAKXRVZCGXZJI-ICSRJNTNSA-N 491.481 4.096 0 1 JIAF O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)cc1 40875815 AGRJTCRVGVQVTB-DEOSSOPVSA-N 494.595 4.469 0 1 JIAF CCOC(=O)Cc1cc(Br)c(OC(=O)Cc2ccc(OC)cc2)c(Br)c1 64526999 PFQQAZUOEDZAEY-UHFFFAOYSA-N 486.156 4.474 0 1 JIAF O=c1n(Cc2cn(-c3ccccc3Cl)cn2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F 72316466 IQZAGSYSVBWEHC-SFHVURJKSA-N 498.292 4.176 0 1 JIAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)O)C2)cs1 82069399 UHMAWGQBGGKJNC-GOSISDBHSA-N 494.573 4.136 0 1 JIAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCOCC2)nc1-c1ccc(-c2ccccc2)cc1 82153402 ZXIXRTQASXEAIS-UHFFFAOYSA-N 494.551 4.306 0 1 JIAF COc1cc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82180616 QGZGJWGAYOZVEK-FQEVSTJZSA-N 490.583 4.486 0 1 JIAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccsc1)[C@H](c1ccccc1)CN2 82208718 IPLWLNSDSLPKGG-NRFANRHFSA-N 470.554 4.493 0 1 JIAF COc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCC(O)(C5CC5)CC4)nc(C)c3c2)cc1 84618911 COMGLFFLDJGYGI-LFYBBSHMSA-N 458.562 4.340 0 1 JIAF CCCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)CO[C@@H](OCCOCC)[C@]3(O)CC 84690875 SHUHSORXMVQQJO-IZLXSDGUSA-N 478.589 4.275 0 1 JIAF COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H](C)C2)ccc1Cl 95580951 AVNJJXHDGSMSJP-LLVKDONJSA-N 465.303 4.263 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CCN(Cc2cccnc2)CC1 95865418 ZZCJVDWCIKZJIR-AREMUKBSSA-N 496.611 4.295 0 1 JIAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(N(C)C(=O)c3snnc3C)c2)cc1 144123277 JZMXQNIVQLDLRS-INIZCTEOSA-N 472.574 4.380 0 1 JIAF NC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2 169353437 OXPVGVMMZWPQPS-UHFFFAOYSA-N 471.464 4.317 0 1 JIAF COc1ccc(CC(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@H]2C2CCCCC2)cc1 169695829 GHMLGCILUJTECF-RPBOFIJWSA-N 487.556 4.346 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccnc3-c3ccccc3)c2)c2cncnc21 169707911 YHQJWSBCLUYQJS-UHFFFAOYSA-N 465.517 4.140 0 1 JIAF CCCOc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cncs4)cc3)C2)ccn1 169709840 VCZZGIPWLREZOR-LAUBAEHRSA-N 452.580 4.476 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(-c3nc(CO)no3)cc2Cl)CC1 205057555 DFMBLQCJLDROFM-UHFFFAOYSA-N 480.834 4.012 0 1 JIAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@H]3CCc4ccccc4[C@H]3C2)CC1)c1ccccc1 253703343 ORPLAJNEPSJMDF-OUYJLQGDSA-N 451.636 4.262 0 1 JIAF CC(C)Oc1ccc(C(=O)N2CCN3C(=O)c4ccccc4[C@@]23c2ccc3c(c2)OCO3)cc1 299826154 XRBRJLWLHZBTOM-MHZLTWQESA-N 456.498 4.015 0 1 JIAF COc1cc(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 299851997 LUVKHQIEJNWKPX-HXUWFJFHSA-N 460.486 4.433 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)c2)o1 586923538 PECBFYXNDQIORQ-UHFFFAOYSA-N 487.410 4.198 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3c(I)cnc(Cl)c3[nH]2)C(F)(F)C1 587133148 YOXRLBRMXFIWKY-ZETCQYMHSA-N 484.672 4.186 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@]4(C)Cc5ccc(F)cc5C(=O)O4)[nH]c3c2)cc1 587174403 PDLITGQGXVJLHF-XMMPIXPASA-N 481.505 4.140 0 1 JIAF CCOC(=O)C1=C[C@H](COc2ccc3ccccc3c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ON1 587401994 UXCVVKPKXVMHJI-OSPHWJPCSA-N 474.513 4.166 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(OC)cc1 587480950 LQIHCHBRGKZYRG-SVBPBHIXSA-N 476.481 4.485 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)COC1(C)C 587583791 UXYOVBXIHWUQOM-MHPIHPPYSA-N 455.507 4.485 0 1 JIAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n[nH]2)cc1 587658202 LGGXCDCSCJTCOJ-UHFFFAOYSA-N 458.424 4.429 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(F)cc21 587729759 HRFKJBYARWFGNB-CHNSCGDPSA-N 467.285 4.453 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)OC=C2OCc2ccccc2)N1 587828924 BBPOEGCPGTVBPA-WHEQGISXSA-N 460.299 4.375 0 1 JIAF CC[C@@]1(c2ccccc2C(=O)O)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962628989 QVCGCOPFFVTPKU-HFZDXXHNSA-N 467.518 4.487 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@]2(N1)c1ccccc1-c1nn(Cc3ccon3)c3cccc2c13 962892733 GVFQOBZMODVSTQ-KDYSTLNUSA-N 466.472 4.083 0 1 JIAF COc1ccccc1[C@]1(C[C@@H]2CCC[C@H]2C(=O)O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979543 STGHOXGJFJQXDR-CGHHYJAUSA-N 479.907 4.360 0 1 JIAF COc1cc(Br)cc(F)c1[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962994494 MNBRAQBYHZRQMV-XIKOKIGWSA-N 464.665 4.391 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(Cc1cccc2ccccc12)C(=O)O 963142886 LOPQLIUTTGHBDK-MHECFPHRSA-N 468.531 4.065 0 1 JIAF C[C@@]1(c2cc([Si](C)(C)C)on2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963413324 GHBZLFOERHEAQX-RXFWQSSRSA-N 473.605 4.116 0 1 JIAF CCn1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)ccc1=O 1772627527 VJPNDTGRCJSOKE-UHFFFAOYSA-N 456.590 4.002 0 1 JIAF COc1ccccc1N1CCN(CCCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1 1857540657 IPUKOWSQRNYJJD-UHFFFAOYSA-N 482.632 4.464 0 1 JIAF CCCc1cc(=O)oc2c(C)c(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C(=O)OC)ccc12 2148449 GFLUJKDUGQQBPE-HSZRJFAPSA-N 488.540 4.041 0 1 JIAF biogenic COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)NCCO)cc1OCc1ccccc1 2484591 VSGCEJKDISYCPW-UHFFFAOYSA-N 474.513 4.327 0 1 JIAF C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](COc1ccccc1)C(=O)O)C(=O)O 3824996 NPSLSRFNBWSPSO-IEXUWNMDSA-N 475.541 4.272 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCCN2CCCC2)cc1 4040186 ZESYXTZNXSNPIV-UPVQGACJSA-N 472.992 4.239 0 1 JIAF COc1ccc(Oc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1 4238792 XDHKOLTWQSNYRF-LJQANCHMSA-N 466.444 4.112 0 1 JIAF CCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C 13533224 WIQOFQRWRAGRSV-DEOSSOPVSA-N 480.634 4.090 0 1 JIAF CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccc(C(C)=O)cc3)c(F)c2)C(=O)O1 26263813 UYXXPGBYDFXIEL-YYRDAMDZSA-N 475.314 4.383 0 1 JIAF CC1(C)Oc2ccc(OC(F)(F)F)cc2[C@@H](NS(=O)(=O)c2cccc3ccccc23)[C@@H]1O 27861995 SMCCOIPJDWMVBM-UXHICEINSA-N 467.465 4.290 0 1 JIAF CN1CCN([C@@H](C(=O)Nc2ccc(Cl)cc2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 28976559 VPKAPNUBYRMMKZ-XMMPIXPASA-N 477.996 4.102 0 1 JIAF O=C(NC(=O)c1ccc(OC(F)(F)F)cc1)Nc1cccc([C@@H]2CN3CCSC3=N2)c1 29390817 JNJVSCPGNSFXQT-INIZCTEOSA-N 450.442 4.007 0 1 JIAF C=CCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1ccccc1 43553682 KKFMYSMZJWZHFR-WDOULJOOSA-N 455.624 4.185 0 1 JIAF biogenic COc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2cccs2)cc1OC 45496224 OYXDTXSFNWPPOR-UHFFFAOYSA-N 454.592 4.353 0 1 JIAF Cn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)nc21 49045239 VROMCYQJLHWLKN-UHFFFAOYSA-N 451.918 4.122 0 1 JIAF Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc([C@H]2CNCC[C@@H]2CC(C)C)c1 66073837 UOINQQVOVCJELJ-JPYJTQIMSA-N 467.017 4.293 0 1 JIAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCc3c[nH]c4ccccc34)C2)C1=O 73197922 IQUGSVUQLUMNAQ-VQTJNVASSA-N 473.573 4.179 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)N4CCNCC4)cc3)co2)cc1 82069790 MAJGXFUHTJSOOT-UHFFFAOYSA-N 490.604 4.276 0 1 JIAF COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82072559 ZXIMNRNMSYSSGH-NRFANRHFSA-N 479.533 4.018 0 1 JIAF CCCCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82143343 AZTXVQIWJOFXDS-IAGOWNOFSA-N 456.587 4.182 0 1 JIAF O=C1CCCN1CCCn1c(CCc2ccccc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185862 BQAHOXJSLZYUHI-UHFFFAOYSA-N 472.568 4.375 0 1 JIAF O=C(O)Cc1cnc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)s1 84602219 AJQHJXOFVJLPKL-UHFFFAOYSA-N 457.596 4.424 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C 95690560 QPDYUGYUVJBCGY-WYEJZRMESA-N 485.600 4.294 0 1 JIAF O=C1c2ccccc2N/C(=C\N2CCOCC2)N1Cc1nc(-c2ccc(F)c(F)c2)cs1 100534267 HQURWIRGJRNHHN-CIAFOILYSA-N 454.502 4.287 0 1 JIAF CN(C)Cc1ccc([C@@H]2c3n[nH]c(=O)c4cccc(c34)N[C@H]2c2ccc(CN(C)C)cc2)cc1 118617059 UMCZUCYEMNNRPS-AHWVRZQESA-N 453.590 4.345 0 1 JIAF O=C(O)CCC/C=C/C[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1CNC(=O)CNC(=O)CCCCC1CCCCC1 169370565 DZRVXKRLDRZCHP-OITOCCDVSA-N 476.658 4.354 0 1 JIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](C)C4)n3)cc2)c1=O 169729164 HJIPEBVCQUVBDY-IBGZPJMESA-N 452.574 4.493 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccnc(Br)c2[nH]1 586978081 LBIRLUCPCQNDMV-VIFPVBQESA-N 490.981 4.194 0 1 JIAF COc1ccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(I)c1 587180094 LQPHWJWYWIRAPQ-UHFFFAOYSA-N 454.577 4.257 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(OC)cc2)Oc2cc(O)cc(O)c21 587479678 ISHDPFGMIAHWHO-RPLLCQBOSA-N 476.481 4.328 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C(F)(F)F)n(C)n3)c(=O)c3ccccc23)c(O)c1 587664904 GSHQWJDQYQVSSY-UHFFFAOYSA-N 485.466 4.056 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CCn3cc(Cl)cn3)c(=O)c3ccccc23)c(O)c1 587664954 ITAVEEURHLHZQX-UHFFFAOYSA-N 465.941 4.196 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(CCC(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587709223 JMQLLPFSPQOBCS-NSPYISDASA-N 498.311 4.403 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587742411 REGQKAMQYSARAY-BXZPONHSSA-N 461.375 4.375 0 1 JIAF CC(=O)Oc1cc(OC(C)=O)cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587813586 VQFQANRAHRMMRQ-WIUDPPPLSA-N 450.304 4.237 0 1 JIAF COc1ccc2nc(SCC(=O)O)c([C@H]3c4cc(OC)c(OC)cc4C[C@@H](C)N3C)cc2c1 962630419 NDZBTOCJBURKIP-JBEBIEQOSA-N 468.575 4.403 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(c3ccccc3C[C@H]1N=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636301 VZOIXPJPAFVCRX-BKSPAHHJSA-N 450.491 4.070 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962637962 ULSBVBLAGGVTNL-OWJWWREXSA-N 479.495 4.365 0 1 JIAF COc1cccc(NC(=O)C[C@]2(c3cccnc3)NCCc3cnc4c(OC)cccc4c32)c1 963035170 MIVIGTWPMXUKIQ-HHHXNRCGSA-N 454.530 4.065 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCN(S(=O)(=O)c1ccc(C)cc1)C[C@@H]2C(=O)OCC 963259096 RILZEMRQGOPFON-RMXYQJDTSA-N 484.662 4.121 0 1 JIAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H]1C(C)=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772842 AQKHERDZLOQNEB-NFQMXDRXSA-N 460.530 4.037 0 1 JIAF O[C@@](CN[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccc(Cl)cc1)C(F)(F)F 1772571354 BPTGCASMEHPBQD-PCMMCCAGSA-N 478.906 4.325 0 1 JIAF CC(C)(C)OC(=O)N1CC=C(c2nc(COc3ccc(S(C)(=O)=O)cc3)cs2)CC1 1911582727 SJRLSCVGQJILGQ-UHFFFAOYSA-N 450.582 4.150 0 1 JIAF COc1cc([C@H]2Oc3c(OC)cc(C=Cc4cc(O)cc(O)c4)cc3[C@H]2CO)cc(OC)c1O 2356605969 XIVHUWNGPWFGLM-CJFMBICVSA-N 466.486 4.209 0 1 JIAF CCO[C@@H]1C=C(CCC[C@H](O)CCC=C(C)CCC[C@@H](C)C[C@@]2(O)C=C(C)C(=O)O2)C(=O)O1 2356799296 UGOCBUUDUANLSS-DCJDNPIWSA-N 464.599 4.478 0 1 JIAF CC(C)Oc1cccc(N2C(NCc3c[nH]c4ccccc34)=Nc3ccncc3S2(=O)=O)c1 1658703 SMEHYXQQYDQDNA-UHFFFAOYSA-N 461.547 4.336 0 1 JIAF O=C1NC(=O)/C(=C2\CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccccc32)S1 3630171 UHQUDDCJRZMPAV-XDOYNYLZSA-N 462.552 4.252 0 1 JIAF COc1cc(/C=C2\SC(=N)N(c3ccc(Br)cc3)C2=O)ccc1O[C@H](C)C(=O)O 8451582 GUDNNXZAWURLDA-AQWFJGHISA-N 477.336 4.365 0 1 JIAF Cn1c2ccccc2c2c(C(=O)NC[C@H]3COc4ccccc4O3)cn(C3CCCC3)c(=O)c21 9674006 LNVPYSDBZUCGSU-SFHVURJKSA-N 457.530 4.178 0 1 JIAF COc1cccc(OC)c1-c1ccc(C[C@@H](Nc2ccc(C(=O)N3CCCC3)cn2)C(=O)O)cc1 13439325 KVJILLMBSSSWGB-OAQYLSRUSA-N 475.545 4.110 0 1 JIAF COc1ccc2c(c1)c(CC(=O)N[C@H](CO)CCSC)c(C)n2C(=O)c1ccc(Cl)cc1 13441208 PMLQJXADXWPWHU-SFHVURJKSA-N 475.010 4.073 0 1 JIAF O=C(OCCCc1ccc(Br)cc1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 13441771 AHCURCFXSKPFMM-HXUWFJFHSA-N 466.397 4.168 0 1 JIAF COc1cccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)c1 13676658 UKNCZUARTFPATM-UHFFFAOYSA-N 453.535 4.339 0 1 JIAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(-c5ccccc5)sc4c3=O)C[C@@H]21 13863016 HKSUNNWTUBMNAB-GHTZIAJQSA-N 473.598 4.089 0 1 JIAF CC(=O)c1ccc(CC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)cc1 26825432 MXGWACYPTYGRMU-BCTFPSMDSA-N 472.622 4.165 0 1 JIAF CCN(CC)C[C@H]1CCCCN1CC(=O)N1c2ccc(Cl)cc2C(=O)Nc2cccnc21 29462318 NQUYEGAGAHPKQI-GOSISDBHSA-N 455.990 4.162 0 1 JIAF CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)C(C)(C)O3 40393320 WDSYWOBYNHCLFJ-APJLSUTCSA-N 484.589 4.479 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3C3=CC(=O)O[C@@H]3O)[C@@]21C 40617261 GFVCOFUDIRKTHA-YUGWWFSHSA-N 468.590 4.280 0 1 JIAF CN1CCN(c2cc3nccc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)n3n2)CC1 49113566 IVFOMDILWVRNQN-UHFFFAOYSA-N 480.494 4.419 0 1 JIAF O=C(O)c1cccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)c1 58575044 YORHQLZAHABKTK-RMKNXTFCSA-N 495.276 4.254 0 1 JIAF O=C(NCCCCN1CC[C@H](Oc2ccc(F)cc2)C1)NCc1ccc(Br)cc1 73139588 NDNHWCMXECTHAP-NRFANRHFSA-N 464.379 4.321 0 1 JIAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC 82085133 MDRAIANPRFOSKV-LJQANCHMSA-N 485.993 4.402 0 1 JIAF O=C(NCCc1ccc(F)cc1)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197791 ZAHUCYDOSKCQHZ-DNQXCXABSA-N 464.537 4.010 0 1 JIAF O=C(NCCO)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82210659 FFBCFOMDCPJNFN-DQEYMECFSA-N 456.627 4.023 0 1 JIAF Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1 88345903 FYRFQDDTCVZFTB-UHFFFAOYSA-N 476.899 4.272 0 1 JIAF Cc1cnc(NC2Cc3ccccc3C2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 89469378 RRSJTCNZMPVYQR-XMMPIXPASA-N 487.991 4.476 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95868742 FLBAHPSAIBAITD-XMMPIXPASA-N 497.586 4.285 0 1 JIAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1 95873308 SUZMMAYJYOJDFY-IARZGTGTSA-N 476.642 4.275 0 1 JIAF COc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SCCN4CCOCC4)nc(O)c32)c1 103531294 WWFZIQZSMJLXEN-HXUWFJFHSA-N 496.633 4.465 0 1 JIAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104249278 CXGWGNHXOWDZCF-RSXGOPAZSA-N 483.056 4.309 0 1 JIAF CNC[C@@H](Nc1ncnc2c(C(N)=O)cc(OCc3ccccc3)cc12)c1cccc(Cl)c1 114342562 OPYPJZSJHHSMJL-JOCHJYFZSA-N 461.953 4.334 0 1 JIAF CC1(C)C(=O)[C@H](CC#CCCCC(=O)O)[C@@H](/C=C/[C@@H](O)Cc2cc3ccccc3s2)[C@@H]1O 118263082 MNSSULPKPIROKW-DMFRMQFKSA-N 454.588 4.212 0 1 JIAF Cc1cccc2ccn(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)CC3)c12 143695807 HOMALBCBVVBVQX-UHFFFAOYSA-N 456.575 4.298 0 1 JIAF COc1cccc(N2CCN(CCCCCN3C(=O)N(Cc4ccccc4)C(=O)C3(C)C)CC2)c1 169311317 BFSUWBJMIHVIET-UHFFFAOYSA-N 478.637 4.231 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC(F)F)cc2)no1 169695757 NPRVBUVVFYCWEC-MOPGFXCFSA-N 469.444 4.145 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnccc3C(F)(F)F)c2)c2cncnc21 169707972 LNZJRHLVAVLUHT-UHFFFAOYSA-N 454.412 4.304 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299880287 MAIYGVQDWPIAQG-PIPMEXSNSA-N 485.606 4.364 0 1 JIAF Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5)CC4)cc3)c12 473160952 ZINZLVSCZRWBEX-UHFFFAOYSA-N 459.937 4.064 0 1 JIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4c(Cl)c(Br)cnc4[nH]3)cc12 587037365 IGKYLVRRVSKLML-SSDOTTSWSA-N 453.753 4.121 0 1 JIAF COC1=C(c2ccc(OC)cc2)Oc2cc(O)cc(O)c2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587453350 NZKXEXVVLPDJKZ-DNOBIOAJSA-N 474.465 4.166 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCOCc3ccccc3)nc1-2 587565720 IVPRXGVUGPPJQV-UHFFFAOYSA-N 494.534 4.245 0 1 JIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(I)c1O 587572881 XIMGNGCXSPVOFB-LAUBAEHRSA-N 490.249 4.414 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1COC[C@@H]2C[C@@H](NC(=O)OC(C)(C)C)C1 587751669 YQKPUMMMTKAGPA-HZEGDUTGSA-N 469.395 4.267 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CC(=O)NC3CC3)c3ccccc23)N1 587758133 PTLJQKFFCVPJGM-NPMABZOXSA-N 456.359 4.445 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Oc3cc(OCC(=O)O)ccc32)N1 587830827 FWNWQPDLNFPYHV-YTEVENLXSA-N 464.331 4.391 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N1 587838647 CWUVZXONRDSRNL-CYBMUJFWSA-N 487.822 4.456 0 1 JIAF CC(=O)Nn1c(S)nnc1COc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2Cl)C1 653699912 MXRWARWDVJKFPV-SFHVURJKSA-N 478.361 4.408 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)n1C 653804918 OEUUCWVHNBAMPM-KRWDZBQOSA-N 467.517 4.353 0 1 JIAF CC(C)(C)c1ccc([C@]2(C[C@H](NCc3ccco3)C(=O)O)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962923294 QHWXFVBVHDQPTJ-LXWOLXCRSA-N 494.563 4.192 0 1 JIAF CCOC(=O)[C@@]1(c2c(C)c(C)cc(C)c2C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979352 SGNYLSXBYFRJMC-SBUREZEXSA-N 451.897 4.257 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C(=O)O)[C@@H](C)CC 962991946 WAPYBVJUYPHKIE-IVCQMTBJSA-N 473.953 4.341 0 1 JIAF Cc1ccc(C)c(-c2n[nH]cc2[C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963132341 AHHQIUOJHWKWHB-IEBWSBKVSA-N 454.552 4.486 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)CC[C@@]21c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963138805 IGOIKMZPLQJIEY-UPCLLVRISA-N 493.626 4.396 0 1 JIAF COC[C@@]1(CC(=O)OC(C)(C)C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963917443 VRNUVKIRQIFDEM-CJAUYULYSA-N 463.571 4.205 0 1 JIAF Oc1nc(C2CCN(c3ccccn3)CC2)nc(N[C@H]2CCCNC2)c1-c1nc2ccccc2s1 1772615187 BJMLCZXQBMMDAF-SFHVURJKSA-N 487.633 4.402 0 1 JIAF CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)c4nn[nH]n4)[C@@H]3[C@@H](O)C[C@@H]2C1 1772649365 LASKAJYYKSEQTL-GGMAMQNRSA-N 458.647 4.443 0 1 JIAF Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCc1ccc(Cl)cc1 1772653055 XARQBYAMHGZGSC-QFIPXVFZSA-N 463.921 4.408 0 1 JIAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(NC(=O)c2ccc(F)cc2)cc1 1857760100 QJEZRZOLKMCHRQ-HSZRJFAPSA-N 459.477 4.406 0 1 JIAF CC(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 1857767592 FMWVVJYSFSLNNB-UHFFFAOYSA-N 467.360 4.458 0 1 JIAF CC(=CCC[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C)CO 2356615814 LCDLXSRJFJBHFD-JGSZWCIYSA-N 492.741 4.444 0 1 JIAF CCCC=CC[C@@H]1CC=CC=C(C)C=CC=C[C@H](O)C[C@H](O)[C@@H](O)C=CC=CC=CC(=O)N1 2356699482 VMKRIAILWBEBLR-WKAQUBQDSA-N 453.623 4.378 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356832115 JTTGPCRBDUOCGG-NQAYRTJWSA-N 483.715 4.427 0 1 JIAF COc1ccc(Br)cc1-c1onc(C(C)(C)C)c1C(=O)NCCCN1CCCC1=O 2483496 BFBRJAUJUQAVEI-UHFFFAOYSA-N 478.387 4.153 0 1 JIAF O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N(Cc1ccco1)C1CCCC1 9211327 DMPHUPHVQLTYFI-UHFFFAOYSA-N 462.598 4.334 0 1 JIAF CCN(CC)C(=O)c1cnc2c(c1)N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2C 13743168 BKCBZQAFYITIIP-UHFFFAOYSA-N 481.560 4.093 0 1 JIAF N=C(N)c1ccc([C@H](NC(=O)CCC(=O)O)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 26397728 DCSDZOQERGHGLE-XMMPIXPASA-N 481.445 4.301 0 1 JIAF COc1cccc(CNCCCNCCCCCCCNCCCNCc2cccc(OC)c2)c1 26577066 PTRPTWLOHRMZSE-UHFFFAOYSA-N 484.729 4.493 0 1 JIAF O=c1c2cc(-c3ccc(Cl)cc3)[nH]c2nc(O)n1CCN1CCN(c2ccccc2Cl)CC1 28565098 XRHMVCVKZQLVNP-UHFFFAOYSA-N 484.387 4.226 0 1 JIAF CC(=O)N1[C@@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(OC(C)C)c4)CC3)C[C@H]1CCC2 28979984 CDGXEEULJKFSAV-BJKOFHAPSA-N 472.605 4.299 0 1 JIAF Cc1nnsc1C(=O)N/C(C(=O)N1CCCCC1)=C(\Br)c1ccc(Cl)cc1 49054245 AZSMOBQQJFGLQB-PFONDFGASA-N 469.792 4.006 0 1 JIAF C[C@H]1CNc2c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212611 BPDDLFXRUOIQAU-ZDUSSCGKSA-N 465.381 4.261 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C 95687480 OQFYOXMSAHGAGX-WYEJZRMESA-N 485.600 4.294 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1 95703498 CZYAMEAXHYAFHA-DFIYOIEZSA-N 477.605 4.031 0 1 JIAF N=[S@@](=O)(CCO)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 103064082 WLQCWGXQCOUKGM-JGCGQSQUSA-N 493.372 4.291 0 1 JIAF O=C(C[C@@H]1S[C@@H](c2ccccc2)N(C2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1 103267558 FQYNEAHSOAQDHJ-OZXSUGGESA-N 490.629 4.220 0 1 JIAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1c(F)cccc1F 113879135 MHYQFNOMYJOEHQ-HXUWFJFHSA-N 477.895 4.412 0 1 JIAF Cc1nc(N)cc(OCC(=O)C(C)(C)C)c1CNC(=O)c1cnn(Cc2ccc3ccccc3c2)c1 114077862 QXVKLXZLQIBRSP-UHFFFAOYSA-N 485.588 4.294 0 1 JIAF O=C1N[C@@](O)(CCn2cc(C3=CCCCC3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1 169328382 VCFKCYHPVDZAEW-MUUNZHRXSA-N 486.572 4.089 0 1 JIAF COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@H]2[C@@]23C=CC(C)(C)O[C@@]12c1ccccc1N(C)C3=O 200893946 VSELBETVYPLSQS-XMODGQSNSA-N 457.482 4.297 0 1 JIAF C/C=C/C(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c4c(N)ncnc43)C2)C1 220447239 OVALXEUVEWFZBY-QHHAFSJGSA-N 467.533 4.002 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC[C@H](c4ccc(Cl)c(Cl)c4)O2)C3=O)cn1 221523721 IVFUNHAHKPLXTI-HRAATJIYSA-N 473.360 4.025 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)/C=C/SC)[C@H](C)[C@@]21C 257590403 WAJCGTCCWFRXDF-KMHAIAQBSA-N 478.607 4.325 0 1 JIAF endogenous,in-man CC(C)(C)c1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)nc(C(C)(C)C)n1 299824743 BSVRQWRWWJQETN-UHFFFAOYSA-N 491.684 4.052 0 1 JIAF O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O)c1ccc(F)cc1 473136040 NFNWESMFGLLLQG-VWLOTQADSA-N 481.568 4.281 0 1 JIAF CC[C@H](Oc1ccc(Cn2c(=N)[nH]c3cc(-c4cnn(C)c4)cnc32)cc1OC)c1ccc(OC)nc1 473215279 DYIZMEHLAPKNNN-QFIPXVFZSA-N 499.575 4.235 0 1 JIAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586944970 ABGSNGAHIUKZMA-UHFFFAOYSA-N 455.489 4.153 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Cl)cc(Br)c2[nH]1 586946201 OQGQJVCHLKYDSB-CYBMUJFWSA-N 484.803 4.412 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 586950038 NIJQSRXFZNQUIA-UHFFFAOYSA-N 462.575 4.171 0 1 JIAF CS(=O)(=O)c1ccc(C(=O)CCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586994585 XSCJKQIJQJFXRJ-UHFFFAOYSA-N 457.507 4.371 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)nc2c1 587195914 KAHZIFHYMCVEAY-AWEZNQCLSA-N 482.375 4.418 0 1 JIAF CS(=O)(=O)C[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360811 PYTKZFPIGNDNGP-JTHBVZDNSA-N 460.910 4.484 0 1 JIAF COc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2NC(=O)CCC(=O)O)cc1 587623217 OGWPQCDBPUYFOE-UHFFFAOYSA-N 457.284 4.286 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cncn3-c3ccccc3)c(=O)c3ccccc23)c(O)c1 587667013 FUZAHDYFGJXYRQ-UHFFFAOYSA-N 479.540 4.490 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCC(=O)N3CCCC3)cc2)N1 587765560 KASKWSYSCGMPIG-CMJOXMDJSA-N 461.375 4.387 0 1 JIAF O=C(N[C@@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Cc1ccccc1)c1ccccc1 653693917 PJSHKUZLSLGFCX-FTJBHMTQSA-N 496.563 4.205 0 1 JIAF COc1ccc2c(c1)[C@@]1(C=C(C)N2CC(=O)O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962642220 OGYFGVIXBLATEG-QABMSTFYSA-N 481.596 4.494 0 1 JIAF CC(C)=CCN1CCC2(CC1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963070241 SNLPVKHTOOXWKF-GOTSBHOMSA-N 497.636 4.423 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)[C@@H](N=O)c1ccccn1 963074842 PYWNNGSDMVTNJW-LEQUEVMJSA-N 494.548 4.283 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(c1ncc(-c3cccnc3)o1)N(C(=O)c1ccccc1N)CC2 963136916 FSDCBAOXRLHBJF-HHHXNRCGSA-N 470.529 4.298 0 1 JIAF CC(=O)C[C@]1(c2cccc(NC(C)=O)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189023 VKWOLKUWKZFVFK-TZIWHRDSSA-N 468.859 4.139 0 1 JIAF Cc1c(OC[C@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccc2c3c(c(=O)oc12)CCC3 963220951 JAWHIDRSCGMFEU-LXFBAYGMSA-N 470.525 4.031 0 1 JIAF CCOC(=O)CCCCC[C@@]1(c2cc(OC)ccc2OC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963525493 NEFPGVKVPRVSCB-IDISGSTGSA-N 485.577 4.074 0 1 JIAF CCOC(=O)N[C@H](c1ccccc1F)[C@H]1CCCC[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963528384 RVFDVLBEXLIHTN-ZBYDKNLWSA-N 470.541 4.312 0 1 JIAF CC(C)NC(=O)c1cc(F)c(-c2cc3nnn(C4CCN(C(=O)OC(C)C)CC4)c3cn2)cc1F 1772643151 CKIXADULPVBPTH-UHFFFAOYSA-N 486.523 4.092 0 1 JIAF COc1ccccc1CCCn1cnc2sc3c(c2c1=O)CCN(C(=O)OC(C)(C)C)C3 1857558111 INHCHXDLEAVPGY-UHFFFAOYSA-N 455.580 4.393 0 1 JIAF CCn1ccc(=NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)[nH]1 1857610779 VAGWBLWOGLXCEI-UHFFFAOYSA-N 487.510 4.026 0 1 JIAF Fc1cccc(F)c1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1 1857656357 BLOLLUABDGLNQC-UHFFFAOYSA-N 474.559 4.344 0 1 JIAF COC(=O)NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1Cl 1857770162 UZZNXVHZUFXIKA-QFIPXVFZSA-N 475.948 4.358 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 2356632998 XDCOXHMIJKGFNL-HSGZRWTBSA-N 492.741 4.442 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C(CC[C@@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O 2356722069 XLRKFSDSKCYZBE-XSAIFJDYSA-N 466.530 4.284 0 1 JIAF CN1CCN(C(=O)C2=C[C@H](c3csc4ccccc34)C[C@H](OCc3ccc(CO)cc3)O2)CC1 13634800 AVTQNFSZMUNMDN-HFZDXXHNSA-N 478.614 4.098 0 3 JIAF COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1 36388444 JUAIOHRXIKQIRI-WMZHIEFXSA-N 450.510 4.108 0 3 JIAF O=C1[C@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@H](c1ccccc1)N[C@]21CCCN(CC2CCCCC2)C1=O 61921249 YFYMKFKGYYKRNI-VIDGLSEISA-N 485.628 4.074 0 3 JIAF CCCCn1nnnc1[C@H](c1cccc2ccccc12)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72121972 DGGDGMUERYFVIA-SANMLTNESA-N 495.631 4.144 0 3 JIAF COc1cc(OC)nc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)n1 838990 PBQXMKQAIAUNQN-UHFFFAOYSA-N 466.519 4.233 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OC)c1 4052885 SEFSNUFJRCDQSA-AHWVRZQESA-N 460.530 4.163 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccs4)CC(=O)N23)c1 15953476 SYMHDLVKROUFII-RDGATRHJSA-N 457.555 4.123 0 1 JIAF biogenic CC(C)N(CCCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)C(=N)N 28133662 VFVNSVKTRNDEJF-UHFFFAOYSA-N 494.471 4.277 0 1 JIAF CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C3CC3)CN(C3CCCC3)C2)CC1 28955253 ZQIRIKUSALQZQS-UHFFFAOYSA-N 455.624 4.112 0 1 JIAF CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CO)C2)cc1 29128115 CIJCJPHZCXBSOM-HHHXNRCGSA-N 495.620 4.322 0 1 JIAF C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 29558643 NWMMSWUJDUPLLB-MPBGBICISA-N 464.740 4.097 0 1 JIAF Cn1nccc1C(=O)NCCNCc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1 45186768 UTJSLGBUVHIXFL-UHFFFAOYSA-N 450.546 4.150 0 1 JIAF CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1ccccn1)[C@H](C)CC)N(O)C=O 45302625 WMZZMPLMDHHRPU-WQJYWUQFSA-N 460.619 4.154 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3Cc4ccccc4C3)C(=O)[C@@H]2C1 72175202 CARPNJBNMSFCHY-VWLOTQADSA-N 466.541 4.001 0 1 JIAF COC(=O)C[C@@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1 72180693 FVLAKRBRJRYJEW-OAQYLSRUSA-N 498.583 4.412 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82081126 UKOIKWXEKNFWCI-FQEVSTJZSA-N 466.607 4.111 0 1 JIAF CCCC[C@@H](CC)CNc1nc(N2CCN(c3ncccn3)CC2)nc2cc(OC)c(OC)cc12 82127431 QJQJPRYSKZHSGT-LJQANCHMSA-N 479.629 4.392 0 1 JIAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCCCCc3ccccc3)c2cc1OC 82129127 MHMHVYRRGFDUNG-HXUWFJFHSA-N 450.583 4.291 0 1 JIAF CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccc(C(C)(C)C)cc1)c1ccccc1O2 95595473 BTUZNCLRDRZZMK-UHFFFAOYSA-N 463.622 4.271 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@H](OC)CN(C)C2=O 95796170 OMEUATMRNSVHPN-CBGDNZLLSA-N 487.563 4.184 0 1 JIAF CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCN2CCCCC2)cc2ccccc21 101633715 FWPLUVHDRWZXEC-DNQXCXABSA-N 464.654 4.184 0 1 JIAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(Br)ccc3N2)c(O)c2ccccc21 102001708 XVJGAEOYIBAACH-UHFFFAOYSA-N 490.379 4.077 0 1 JIAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(C(C)(C)C)ccn5)n4)ccc3[nH]2)CC1 144188104 PEGRUJNIGFPEAQ-UHFFFAOYSA-N 469.593 4.449 0 1 JIAF CCOCc1ccc(N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148552430 VHVRLGJDKHLETN-OAQYLSRUSA-N 488.556 4.436 0 1 JIAF NC(=O)c1nn(-c2cc(F)cc(F)c2)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2 165828468 UAJQXOOYUDPDIK-UHFFFAOYSA-N 479.874 4.316 0 1 JIAF O=C(O)[C@H]1C[C@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 169354166 BAFNRJAFKSSKNK-JXKFMYIUSA-N 494.485 4.476 0 1 JIAF COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1C 299821714 LYXGACOPHGGKEX-VWLOTQADSA-N 452.432 4.234 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 299875626 DFINMDMDLOERNA-WIUYXTQWSA-N 477.941 4.461 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299887031 YEYHFNDNGNZLOL-UNCTUWKVSA-N 496.611 4.296 0 1 JIAF CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2cnn(CCc3ccc(F)cc3)c12 473135666 RIONVTZBLRESAP-UHFFFAOYSA-N 488.491 4.456 0 1 JIAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@@H](C(=O)c2ccccc2)S3)cc(OC)c1OC 473170112 QAYYLRAGWSFYMU-KNQAVFIVSA-N 478.530 4.206 0 1 JIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)ccc1Cl 586963514 LDMGOVCNFRCIFZ-UHFFFAOYSA-N 467.864 4.108 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Cl)cc(F)c5[nH]4)nc3n2)cn1 587129417 YPGOLDCRBAWTAL-UHFFFAOYSA-N 460.851 4.399 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5cn[nH]c5cc4[nH]2)cn3C2CC2)CC1 587172354 GRVIJXPPWNZTDO-UHFFFAOYSA-N 471.540 4.037 0 1 JIAF COC1CC(C)(C)N(CCOC(=O)CC[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)C(C)(C)C1 587389551 BHTFPDAJLSGJEC-SANMLTNESA-N 460.615 4.293 0 1 JIAF COc1cc2c3c(c1)O[C@]1(CC4(CCNCC4)Oc4ccc(Br)cc41)[C@@H](C2)C3=O 587416831 GINMGIRRXGPNBX-SBUREZEXSA-N 456.336 4.005 0 1 JIAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(I)c(O)nc1C)CC2=O 587473104 XBNNNPXGXICFNJ-IBGZPJMESA-N 453.276 4.239 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)N3C[C@H](C)O[C@H](C)C3)c(OC)c1)CC2=O 587475413 LPJXDXURYXUCLK-SRGWNRLKSA-N 483.561 4.074 0 1 JIAF Cn1ccnc1SC[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609098 UTGKNEOZDKKKFC-SQJMNOBHSA-N 460.511 4.481 0 1 JIAF CCOc1ccc(-c2nn(-c3ccc(Cl)c(CO)n3)c(=O)c3ccccc23)cc1OCC 587668199 DUAQWXZCLGXROP-UHFFFAOYSA-N 451.910 4.391 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(=O)N3CCOCC3)c3ccccc23)N1 587765028 IDDSWNHVAJQLCH-OYLFLEFRSA-N 486.385 4.025 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587765945 LHKWISZEBSHDHI-JCHSIQAQSA-N 485.394 4.280 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(Br)cc2)N1 587847687 GSUNWHJVKMKVFZ-ZMZPIMSZSA-N 491.220 4.173 0 1 JIAF CN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(C[C@@H]4CCCN4)C3)CC2)n1 653851021 XTNGTZQKTPMVEY-NRFANRHFSA-N 489.495 4.464 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)c2ccsc2CCN1Cc1cccn1C 962397726 LRMGNPXXHFLGLD-DHLKQENFSA-N 452.576 4.149 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(c1cccc(CN(C)C)c1)N(C(=O)c1ccccc1N)CC2 963154676 LMFWPVIRERWIPH-MUUNZHRXSA-N 459.590 4.310 0 1 JIAF CN1CCc2c(Br)cccc2[C@@]1(c1ccccc1)[C@@H](N=O)C(=O)Nc1cccnc1 963289878 QZUKPLMIBDYMDK-GMAHTHKFSA-N 465.351 4.349 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1ccc3cnn(C)c3c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963819941 ZDBGWGOVQGOATK-MHZLTWQESA-N 494.551 4.429 0 1 JIAF CC(C)c1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ncnc2s1 1772604308 QQWUCWPOJLZHJB-UHFFFAOYSA-N 490.637 4.281 0 1 JIAF O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)c1c(Cl)cccc1Cl 1772626538 MFLALQXGXULLLC-GASCZTMLSA-N 468.348 4.274 0 1 JIAF CC(=O)c1ccc(NC(=O)[C@H](C(C)C)N(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 1772638147 LUSQDLLGTCAKIM-DEOSSOPVSA-N 478.570 4.384 0 1 JIAF COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NC3CCCC3)C[C@@H]2C(C)C)cc1 2356315515 HSULMBVOHQOEPH-MZLICYQSSA-N 462.656 4.277 0 1 JIAF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)[C@H](OC(=O)c1ccccc1)C[C@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1 2356566019 TVADLYMQFJGHHL-VXDULKGESA-N 452.547 4.034 0 1 JIAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O1 2356583009 GGEZPMGQYPDHAV-PIILCPKRSA-N 463.640 4.486 0 1 JIAF CN1CCN(C(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccc(F)cc3)cc2)CC1 8683353 OZYYUZJKVNUVAO-UHFFFAOYSA-N 475.593 4.299 0 3 JIAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(OC)c(OC)c1)S2 15880070 ODQFTQVHXBQHCJ-XNQWGTPPSA-N 467.591 4.003 0 3 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1 4080556 RZZZDFMFBKZRMQ-VWNXMTODSA-N 465.937 4.348 0 1 JIAF CCOc1cccc(-n2c(=O)n(C)c3ccc([C@@](O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1 14955659 RNOCAMVNXBLKEZ-MHZLTWQESA-N 488.975 4.399 0 1 JIAF COC(=O)c1c(C)cc(C)cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl 27519309 OLIDMUDDPPPLGX-UHFFFAOYSA-N 483.955 4.154 0 1 JIAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C2CCCCC2)CC1 28569682 CQEXDWGGRJLLLQ-UHFFFAOYSA-N 462.569 4.134 0 1 JIAF O=C(Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OC[C@H]1CCCO1 38211845 GCDKVKYHMMJHOL-NGOKVRLYSA-N 498.539 4.140 0 1 JIAF O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccc2ccccc2n1 40423999 RWUXOGXQRRANQQ-UHFFFAOYSA-N 468.586 4.269 0 1 JIAF COC(=O)C[C@]1(C(=O)OC)CC(c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)=NO1 66075555 QQSORLXBRAQTIB-QFIPXVFZSA-N 460.408 4.249 0 1 JIAF CC(=O)O[C@H]1[C@@H](n2cncn2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCN(C)CC5)CC[C@]4(C)[C@H]3CC[C@@]21C 72114508 CFNNGDRGRBSVKT-LREWKDIRSA-N 483.701 4.020 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)CC1 82126969 CILHFEHUVRPJHR-UHFFFAOYSA-N 480.565 4.047 0 1 JIAF CC(=O)NCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCc3ccc(C)cc3)ncnc21 82179156 FKFVTNTWFAMXGY-UHFFFAOYSA-N 484.482 4.449 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)/C=C/c2ccccc2OCC)C1 82198447 KYGPMVPVAXFNED-ZMDBSYECSA-N 468.569 4.340 0 1 JIAF N[C@H]1CCc2ccc(CNS(=O)(=O)CCCF)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 88260602 CINNACCGNBWZDC-RXVVDRJESA-N 459.414 4.372 0 1 JIAF COc1cccc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc([S@](C)(=N)=O)cc1 95578890 RIWHHQWENBHAPL-WJOKGBTCSA-N 458.927 4.284 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ccc(OC[C@H](O)CNc3ccccc3)cc1O2 95592764 YCTSPKUGJGNFKG-HXUWFJFHSA-N 482.577 4.273 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95687073 UTCLIJXWEXDFAS-DFIYOIEZSA-N 473.658 4.421 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2 95688329 KZQLWMFDTATSFP-KYTVRQNUSA-N 497.636 4.050 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(Cc2ccccc2)CC1 95793666 XJPFUMPQUSJEKG-DEOSSOPVSA-N 476.621 4.177 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1Cl)CC31CN(C(=O)CC2CC2)C1 95868728 TYKFUBYMPYLPTF-DEOSSOPVSA-N 494.035 4.270 0 1 JIAF CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(C(C)(C)C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1 101208080 NNWNHKGYQAUGQH-MRQMXPKRSA-N 493.648 4.147 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1COc1ccc(-n4ccnc4)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 114759285 NILYQWCAXZIPIK-SNYCAXESSA-N 499.611 4.101 0 1 JIAF Cc1noc(C)c1Cn1cc(N2CN(Cc3ccccc3)CN(CCc3ccccc3)C2=O)cn1 115732554 WTSYMPIUHOIKKX-UHFFFAOYSA-N 470.577 4.438 0 1 JIAF CN(Cc1nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc2[nH]1)[C@@H]1CCCc2cccnc21 141501389 KIEVKAGTIBNAGZ-AREMUKBSSA-N 494.643 4.425 0 1 JIAF CC(C)[C@@H](CNC(=O)Cc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 202690432 JNVKNKQYHMBAGQ-KCWPFWIISA-N 471.041 4.417 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)NCc1ccc(F)cc1 206861348 JODQOHBWOLGAHR-FQEVSTJZSA-N 475.929 4.256 0 1 JIAF CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)c(F)c3)CC2)CC1 473106858 YJURBCAKUXHXOT-QAQDUYKDSA-N 471.591 4.335 0 1 JIAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@@H]3[C@@H](O)[C@@]21C 504294478 XJBYWFYXIAOOJI-XSKHRCMFSA-N 479.448 4.400 0 1 JIAF biogenic CC1=C(c2ccc3nc(-c4ccccc4NS(=O)(=O)c4ccc(C)cc4)[nH]c3c2)NNC(=O)C1 586950431 VZZZLBMCCWKPMJ-UHFFFAOYSA-N 473.558 4.095 0 1 JIAF O=C(CCCc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(Cl)cn1 587080501 DQGPVCLUBGUJGQ-UHFFFAOYSA-N 461.090 4.470 0 1 JIAF Cc1csc([C@@](O)(Cc2nc3c(Br)cnc(Br)c3[nH]2)C(F)(F)F)n1 587092829 ASWOYBLKMVDZHC-LBPRGKRZSA-N 486.111 4.240 0 1 JIAF CN1CCN(c2ccc3nc(CCn4nc(C(F)(F)F)c(Cl)c4C4CC4)[nH]c3c2)CC1 587116336 DXEZLGALUKFFJC-UHFFFAOYSA-N 452.912 4.304 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](CCN(C)C)NC(=O)OC(C)(C)C)nc2c1 587194203 OEKQITOIAHZTPP-AWEZNQCLSA-N 469.380 4.020 0 1 JIAF COc1cccc([C@@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587588769 LMNCKGUYDSAFQL-GJZUVCINSA-N 457.438 4.333 0 1 JIAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1SCC(=O)O 587610225 WZXRZHWAFPLLSG-QPPBQGQZSA-N 452.484 4.455 0 1 JIAF COc1cc(C[C@](C)(C(=O)O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ccc1O 587656873 SPQLODZUASZBAJ-RUZDIDTESA-N 466.440 4.098 0 1 JIAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)cc1 587783821 AVKZYUSYUQOEEF-OALUTQOASA-N 477.542 4.316 0 1 JIAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845515 BDVSYBGMMMSGLU-ZSEKCTLFSA-N 468.388 4.139 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cccc(O)c3[nH]2)cc1 587953154 GFQGBOLKQXGVQC-VXKWHMMOSA-N 474.469 4.094 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@](c2cccnc2)(c2c[nH]c3ccccc23)N1 962646010 VYELBHLSNSQNAX-CVDCTZTESA-N 453.420 4.352 0 1 JIAF COc1cccc([C@@]2(C[C@@H](C(=O)O)c3ccc(F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962763442 KNJJWHPXTGVWDR-LIXHSBQKSA-N 467.468 4.074 0 1 JIAF COC(=O)[C@H]1C[C@@]2(CCN1Cc1ccccc1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962958383 PVQOSIBHELNPLO-ZEQKJWHPSA-N 488.550 4.390 0 1 JIAF COc1ccc2c(c1)c(CN1CCCN(C)CC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1 1772582648 DCJRENFRSBVVOC-UHFFFAOYSA-N 455.624 4.148 0 1 JIAF Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(CF)c4)c(F)c3)c2)cnn1C 1772582655 GPJRZFOIGDGGJM-XMMPIXPASA-N 477.515 4.112 0 1 JIAF COc1ccc(COC/C=C(\C)[C@@H]2CC=C[C@H](OC(C)=O)[C@](C)(O)CCCCC(=O)O2)cc1 1857626781 OMGJVHZDGKDSIE-LDKGTPRCSA-N 460.567 4.273 0 1 JIAF NS(=O)(=O)c1cccc(N(Cc2ccc(F)cc2)Cc2c(F)c(F)c(F)c(F)c2F)c1 1857630296 CBKYFVWILYAFPC-UHFFFAOYSA-N 460.399 4.375 0 1 JIAF CCN(c1cc2oc(F)cc2c(C(=O)NCc2c(OC)cc(C)nc2O)c1C)C1CCOCC1 1857748238 NRJPQJZSRYUTIL-UHFFFAOYSA-N 471.529 4.233 0 1 JIAF CC(C)=CCN(C(=O)CCCN1CCN(C(=O)c2ccco2)CC1)c1ccc2c(C)cc(=O)oc2c1 1911585050 GCAKZEFKWZRVDO-UHFFFAOYSA-N 491.588 4.232 0 1 JIAF CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356564524 SBURZDFPMKNMGZ-YYCILZOYSA-N 476.610 4.395 0 1 JIAF COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1OC 2356740423 HAOKTXOIGZTZHY-UIFDUCBYSA-N 465.546 4.341 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)C[C@H](O)[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@@]4(C)O)[C@@]1(C)CC3 2356849712 PLVSKJDNJZGZKR-NJZDBPFUSA-N 496.644 4.401 0 1 JIAF COc1ccc(CCNC(=O)c2ccc3c(c2)[C@H](NC[C@@H]2CCCO2)CC(C)(C)O3)cc1OC 764923 JGGRYOBZBYTCOR-RBBKRZOGSA-N 468.594 4.047 0 1 JIAF COc1ccc(Br)cc1-c1onc(C(C)(C)C)c1C(=O)N[C@@H]1CCCC[C@@H]1O 775556 RMQYUGYWWKWHAN-CABCVRRESA-N 451.361 4.444 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccccc1F)CC(C)(C)O2 2487375 LQLHTAJRSOCYHD-AUSIDOKSSA-N 486.584 4.108 0 1 JIAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1OC 4055613 GSCXCFCDFNFBIN-QUCCMNQESA-N 481.774 4.356 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4081417 JSSMKCUENRGRQX-GGPKGHCWSA-N 464.324 4.009 0 1 JIAF CCOc1cc(CNC(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCCN32)cc(OCC)c1OCC 8609668 JRGLGIFTILGBCK-OAQYLSRUSA-N 467.566 4.124 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3F)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13473833 HHZZDGIJDRFTRA-ZAJAUZIHSA-N 493.487 4.365 0 1 JIAF CC(=O)NCc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C 13492861 XAHBFCGXCQNZHI-UHFFFAOYSA-N 466.519 4.050 0 1 JIAF CN(C)C[C@@H](O)COc1ccc(Nc2nccc(Nc3cc(C(F)(F)F)ccc3F)n2)cc1 13538029 QYNHHEWCMHMCIH-MRXNPFEDSA-N 465.451 4.423 0 1 JIAF O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCCN2CCCCC2)CC1 22940991 KRSXCQRTAPETOU-UHFFFAOYSA-N 464.698 4.066 0 1 JIAF O=C(c1ccncc1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(OC(F)(F)F)cc2)ccc1=O 25410785 KWJDGQLDPIGLCF-QAPCUYQASA-N 455.436 4.068 0 1 JIAF biogenic CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(NCCc4ccncc4)nc3c2)n1 27546502 XQWVMMPSCWGTTK-GQCTYLIASA-N 489.601 4.207 0 1 JIAF CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2ccccc12)C1CCN(Cc2ccccc2)CC1 28895362 UERQBVCBQVYGOF-SANMLTNESA-N 491.657 4.116 0 1 JIAF CNC(=O)c1cc(F)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl 29059078 GZGYTGYYBHQHQQ-UHFFFAOYSA-N 487.116 4.088 0 1 JIAF Cc1ccccc1OC[C@@H](CO[C@@H](O)C(Cl)(Cl)Cl)O[C@H](O)C(Cl)(Cl)Cl 40163208 IPVVZYZTTKHXKK-WCQGTBRESA-N 476.995 4.153 0 1 JIAF in-man CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1 40918548 SDDRDZUPYOUOOW-UHFFFAOYSA-N 454.526 4.395 0 1 JIAF COC(OC)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82061048 KQRRGYWDSSOYDD-GOTSBHOMSA-N 456.583 4.064 0 1 JIAF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CC)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143941 CZZTWFDWNFQIDB-DLBZAZTESA-N 456.587 4.276 0 1 JIAF Oc1cccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCN2CCCCC2)c1 82179473 OJNZBLHELCISOG-UHFFFAOYSA-N 460.557 4.479 0 1 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)cc1 82213243 PQJCKEHXUAJQKY-SDHSZQHLSA-N 490.600 4.227 0 1 JIAF CCCCCc1nc(-c2cnc(NCCNC(C)=O)nc2-c2cc(OC)c(OC)c(OC)c2)oc1C 82219809 FFZYNNRQFFEKIM-UHFFFAOYSA-N 497.596 4.414 0 1 JIAF NCc1ccc(C2=C(C3=CN=C(C(=O)NCc4ccc5c(c4)CCO5)C3)N=NC2)cc1C(F)(F)F 89469255 MRQJGHBZGCTNTK-UHFFFAOYSA-N 481.478 4.321 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCC1)[C@H](C)CO2 95686907 CQITZGJAEAORKT-FHAGJXEFSA-N 488.673 4.214 0 1 JIAF O=C(NC[C@@]1(CC2CC2)[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21)c1ccc(Cl)cc1Cl 103260032 NFEFHBTYALLEBS-JHDGKUDLSA-N 479.429 4.460 0 1 JIAF COc1ccc(N2C(=O)Cc3cc(OCCN)c(OC)cc3[C@H]2c2ccc(Cl)cc2)cc1 118789043 SPROQMZYTFZBOG-RUZDIDTESA-N 452.938 4.373 0 1 JIAF COC(=O)C(C)(C)NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1 144447429 VYCXYCGNCVFNES-UHFFFAOYSA-N 479.625 4.319 0 1 JIAF C[C@@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)Nc1cn(C(N)=O)c2ccccc12 148433074 CTKJLISJYVYITE-YJYMSZOUSA-N 489.454 4.490 0 1 JIAF C[C@@H]1CN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)CCO1 204956370 KSZWVRDXHXOEKN-MRXNPFEDSA-N 457.563 4.054 0 1 JIAF Cc1cc(N[C@H](CC(C)C)C(=O)NCCCOC(C)C)nc(NCCc2ccc(F)cc2)n1 206778600 ZIRHDWFBWUATDC-JOCHJYFZSA-N 459.610 4.337 0 1 JIAF CC(=O)N1CCc2ccc(-c3cc(Nc4cccc(N5CCC[C@@H]5C)n4)c4nccn4n3)cc2C1 207402369 HSUUPICOYVZUDF-SFHVURJKSA-N 467.577 4.428 0 1 JIAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCCOc3ccccc3Cl)ccc1-2 209692490 VAVUTMLKXBXMPY-IBGZPJMESA-N 468.937 4.135 0 1 JIAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCCOc3ccc(Cl)cc3)ccc1-2 209692598 QDELTUNTPBEALT-OAQYLSRUSA-N 468.937 4.135 0 1 JIAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CC(F)(F)C1 220096620 WOYHSOJXQABPFT-UHFFFAOYSA-N 473.549 4.498 0 1 JIAF O[C@@H](CCn1cc(-c2ccc3[nH]ccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1 473099818 HRFJJRGWVMXDND-IBGZPJMESA-N 485.419 4.306 0 1 JIAF O=C(O)CCNC(=O)Cc1c(-c2cccs2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586994175 OPTPNCIFRCMWBS-UHFFFAOYSA-N 458.495 4.014 0 1 JIAF Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)CC(=O)O)cc4F)nc13)-c1ccccc1C2=O 586994893 FZHQCWAXBLHSPV-UHFFFAOYSA-N 461.470 4.419 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1 587019401 LGERWVYNRJKIJB-UHFFFAOYSA-N 484.607 4.333 0 1 JIAF Cn1nc(-c2nc3cc(S(C)(=O)=O)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130182 GMPPKGXTUYATOX-UHFFFAOYSA-N 469.473 4.184 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@H](NC(C)=O)c3ccc(C)cc3)[nH]c2c1 587217716 YOKGOMLMRGHCMR-QFIPXVFZSA-N 478.574 4.101 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350535 ZLAKOUVUQGKLTQ-ZIHSNCGMSA-N 499.535 4.449 0 1 JIAF COc1cc(NC(=O)COc2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc(OC)c1 587389851 MSPCRYCVHANIAV-HHHXNRCGSA-N 476.529 4.493 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545056 GHYZSJDBOGILQS-BWKNWUBXSA-N 466.873 4.425 0 1 JIAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)(F)Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587706115 OWBTXBDRBVFOQH-VVVCHXIZSA-N 464.713 4.199 0 1 JIAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587755925 BQPNZBNKEWOKQB-JCQPUDPBSA-N 489.341 4.303 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587852515 MBBDNVWOSFWORU-YZIJFISFSA-N 454.409 4.742 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nn(C)c(C(F)(F)F)c1Br 587870766 IHBCBTJUFVINTL-UHFFFAOYSA-N 461.213 4.291 0 1 JIAF Cc1ccc(-c2ccc(CCC(=O)O)n2-c2nn(-c3ncccn3)cc2Br)s1 587939021 GZBBCXQRADHYSX-UHFFFAOYSA-N 458.341 4.270 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2CCO[C@@H](c3ccc(C(F)(F)F)cc3F)C2)n1C 653780530 YMRDVYNNWZFRFP-QGZVFWFLSA-N 485.507 4.492 0 1 JIAF CCOC(=O)[C@@H]1CC12CCC1(CC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925758 QMSKTYSKVYFKFR-FPMFRTRJSA-N 451.519 4.122 0 1 JIAF COc1cc2c(cc1OC)[C@](C(=O)O)(c1c(C)[nH]c3ccccc13)N(C(=O)c1ccccc1N)CC2 963139659 MBNFNKFFOOFQAB-MUUNZHRXSA-N 485.540 4.102 0 1 JIAF COc1ccc2c(c1OC)[C@](c1ccc(F)cc1)([C@@H]1CCCNC1)N(C(=O)c1ccccc1N)CC2 963156221 OYKKNYWWTKBHSW-PBBNMVCDSA-N 489.591 4.367 0 1 JIAF CC(C)CS(=O)(=O)c1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963172485 CYWUQCGTWVMMCE-QFBILLFUSA-N 475.916 4.477 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12c1cccc(Br)c1CCN2C 963271509 UXEVZRSBSUTKKV-URXFXBBRSA-N 457.412 4.218 0 1 JIAF CON/C=C(\C(=O)Nc1ccc(Cl)cc1Cl)[C@]1(C)N[C@H](C)Cc2c(OC)ccc(OC)c21 963581653 NKZRFYBCQVQJBF-SZAGWVDRSA-N 480.392 4.434 0 1 JIAF COc1ccc2c(c1)CCN(C(=O)C1CCN(c3cc(Oc4ccc(F)cc4F)ncn3)CC1)C2 1772594263 RDTCNPIZOSJHFM-UHFFFAOYSA-N 480.515 4.357 0 1 JIAF N=C(O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(C(F)(F)F)n3)C[C@H]3C[C@H]32)c2ccccc21 1772628381 FSZPBEJXPLYQPF-LYRGGWFBSA-N 472.427 4.029 0 1 JIAF COc1ccc(-c2cc3c(cn2)n(C(C)C)c(=O)n3-c2cc(OC)c(OC)c(OC)c2)cc1O 1857544553 NVSYTDOVTZWPHV-UHFFFAOYSA-N 465.506 4.175 0 1 JIAF C[C@@H](Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1 1857591434 MERVXKCDPWAYRT-OAHLLOKOSA-N 462.437 4.006 0 1 JIAF O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NN1C(=O)CS[C@@H]1c1ccc(F)cc1 1857631548 NOXSTLHXDMSZJP-AREMUKBSSA-N 490.512 4.283 0 1 JIAF COc1ccc2sc(NC(=O)Cn3cc(C(=O)C(=O)N4CCCCC4)c4ccccc43)nc2c1 1857747346 NMNCKQBANQDLNR-UHFFFAOYSA-N 476.558 4.094 0 1 JIAF COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N=c3[nH]n(C)c4cccnc34)c12 1857747834 XIDTZLIYXKIJAX-UHFFFAOYSA-N 454.494 4.147 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356512826 FYYIHVSEGVWNCF-QBNQCIPKSA-N 458.639 4.158 0 1 JIAF COc1c(C)c(OC[C@@H]2[C@](C)(O)CC[C@@H]3C(C)(C)CCC[C@]32C)c2c(c1C(=O)O)C(=O)NC2 2356872486 YZFWGIKUFWHHBE-OQGFRWRESA-N 459.583 4.318 0 1 JIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1 3650835 YKILRQIFJMFKJA-JWQCQUIFSA-N 476.504 4.163 0 3 JIAF CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2 95568237 RIEJDJLAJPMSEU-AMGIVPHBSA-N 452.595 4.349 0 3 JIAF CC(C)NC(=O)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccccc2F)cc1 95797942 LURXCUVYHPKKKB-SWOLCGDXSA-N 470.585 4.199 0 3 JIAF COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1 602478 HMXSDCGHXDOQAO-UHFFFAOYSA-N 465.573 4.479 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 767085 MDCALLQCTVRJPI-CKUXNOBLSA-N 479.577 4.303 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4214094 GOCRMADXWQBBSS-HQMSXXKGSA-N 462.587 4.146 0 1 JIAF CN1C(=O)[C@H](NC(=O)Nc2cccc(Br)c2)N=C(c2ccccc2)c2ccccc21 13732826 OEVJVZBGSGPADR-NRFANRHFSA-N 463.335 4.411 0 1 JIAF C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCO1 14971940 JZPVDDNAUOMUOJ-ORYQWCPZSA-N 485.547 4.136 0 1 JIAF Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(=O)n(CC(=O)NCc4ccccc4)c32)cc1 20598002 SAEFHZNMULJVHB-UHFFFAOYSA-N 454.452 4.139 0 1 JIAF O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 22934437 LISSSJUGZCLIKR-NRFANRHFSA-N 451.570 4.362 0 1 JIAF CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)Cc2ccc3ccccc3c2)CCc2ccccc21 29407758 XIXGYSMYRMIGEN-HSZRJFAPSA-N 458.558 4.188 0 1 JIAF C[C@]1(c2cccc(Cn3c(=O)n(-c4noc5cc(Cl)ccc45)c4ccccc43)c2)OC(=O)NC1=O 38270244 GYOWFRRPKLKMDS-RUZDIDTESA-N 488.887 4.117 0 1 JIAF COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)Nc2ccc(C(C)=O)cc2)OCO4)cc1 45349980 BMSSNHJLONKLJW-UHFFFAOYSA-N 471.469 4.384 0 1 JIAF O[C@@H]1C[C@H]2CCCN(C/C=C/I)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1 53156943 CBDLIWLUTNCDTQ-WMCIRHBQSA-N 480.434 4.419 0 1 JIAF CC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2 64504169 PUOXMWOHHZDZBP-UHFFFAOYSA-N 467.573 4.189 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC[C@H]2CCCN2C)cs1 82088016 SBXKAOQCTSIOKZ-IRLDBZIGSA-N 493.629 4.187 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2ccccc2OCc2ccccc2)C1 82207693 FTBJQURAPGWZQG-TWFMJERGSA-N 494.632 4.085 0 1 JIAF CC(C)N1C[C@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccnnc3)cccc2C1=O 95872147 JXTYGLZVHOVPCU-NRFANRHFSA-N 493.995 4.126 0 1 JIAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@@H]3CCc4ccccc4[C@H]3C2)CC1)c1ccccc1 100846096 ORPLAJNEPSJMDF-GCYXNMHMSA-N 451.636 4.262 0 1 JIAF CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1 101533860 JHONPDCCVQMWRL-ZCNNSNEGSA-N 476.712 4.222 0 1 JIAF O=C(CSc1nc2nncc-2c(O)n1-c1ccc(F)c(Cl)c1)N1CCCc2ccccc21 103975547 HDTFTTCIQGSIDC-UHFFFAOYSA-N 469.929 4.337 0 1 JIAF C[C@@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1ccc(F)c(Cl)c1 116737777 GVEOOCXKHNESNG-HNNXBMFYSA-N 487.959 4.321 0 1 JIAF Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(C=O)CC3)nc2c1 145963844 DODQIWICPVDLJC-UHFFFAOYSA-N 498.562 4.220 0 1 JIAF C[C@H](O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1 146483169 BJHAEMIMSJJYRJ-LBPRGKRZSA-N 474.485 4.061 0 1 JIAF COc1cc(CCc2cc(CCc3ccc(OC(C)=O)c(OC)c3)on2)ccc1OC(C)=O 169427305 LPYRVEMZNWIAKS-UHFFFAOYSA-N 453.491 4.113 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)O)C=N1 169727757 AUCCBCYSBIFYIE-XCBOUCJHSA-N 469.921 4.338 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@@H]3C[C@H]3c3ccc4ncccc4n3)nc(C)n2)cc1OC 205274999 NUNCDXUDPDPBNU-WOJBJXKFSA-N 493.571 4.496 0 1 JIAF Nc1cc(N2CCC(c3nc(-c4ccc(C(F)(F)F)cc4)cn3CCN3CCCC3)CC2)ncn1 219748388 WBBQUUVVEQSQJP-UHFFFAOYSA-N 485.558 4.421 0 1 JIAF CN1CCC(c2cc3c(-c4nc(NCC5CCS(=O)(=O)CC5)ccc4Cl)ccnc3[nH]2)CC1 226066193 WMEPQUCCPPCRTP-UHFFFAOYSA-N 488.057 4.324 0 1 JIAF CC(=O)[C@](O)(C(C)C)[C@H]1OC(=O)[C@@H]2[C@H]1O[C@H]1C=C3C4=C(CC[C@]3(C)[C@@H]21)[C@@]1(C)CCC(=O)C[C@@H]1CC4 255225927 LGLOKOSBXYOJBP-PQTSCTDXSA-N 482.617 4.094 0 1 JIAF C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@H]1OCC3=C4CC(C)(C)[C@H](O)[C@H]4[C@@H](C)CC[C@]31O)c1ccc(O)nc1C2 299827132 OYEWBWVWUDMBPW-DZDLOHGNSA-N 492.660 4.262 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299881624 OHSKTXJPTVDEMU-BKULYWANSA-N 450.922 4.290 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)c2cccnc2SC)C1 299883385 RGGLZZPBWPPMSF-BVYCBKJFSA-N 453.608 4.007 0 1 JIAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(O)nc(O)nc6[nH]5)cc4)nc(O)c23)C1 587039240 RUCCVAUREGJDBS-SNVBAGLBSA-N 460.519 4.323 0 1 JIAF O=S(=O)(c1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1)N1CCOCC1 587047827 OJVNDKHGVLAWCA-UONOGXRCSA-N 452.363 4.162 0 1 JIAF Cc1c(I)cnn1[C@@H](C)c1nc2c(Cl)c(Br)cnc2[nH]1 587182035 LDJLZYIICDPGRT-LURJTMIESA-N 466.508 4.093 0 1 JIAF O=C(O)CCC(=O)NC[C@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336497 YMNFWXGDDGFTIT-AOYPEHQESA-N 497.906 4.420 0 1 JIAF COC(=O)c1cccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587337150 OPNSSYNINUYYQQ-JYFHCDHNSA-N 463.461 4.464 0 1 JIAF COc1cc2c3c(c1)O[C@@]1([C@H]4C[C@H]4[C@H]4[C@@H]5C=C[C@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587448241 BFOHJNPOLIXUOM-DDIBWSMISA-N 476.613 4.332 0 1 JIAF CCOC(=O)C[C@]1([C@H]2CCN(C(=O)OC(C)(C)C)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582947 PTMQHEQOWWRAHR-NIIFMQKASA-N 497.544 4.303 0 1 JIAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O[C@@H](C)C(=O)O 587591253 BVOXUHCMZIUPQM-DRPSWDKDSA-N 450.443 4.346 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N3CCN(CC(F)(F)F)CC3)s2)N1 587709922 OTWPAJIFJIQSMN-GTNSWQLSSA-N 493.368 4.353 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cccc(CC(N)=O)c2N)N1 587746897 IQRSEQRSKWHFSA-LFPIHBKWSA-N 468.370 4.024 0 1 JIAF COc1ccc([C@]2(c3ccc(N)cc3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1OC 962632775 JEUAYAYAXYDMSZ-RDPSFJRHSA-N 488.462 4.075 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962915763 BOBRGCCDTPOKOP-BHDDXSALSA-N 454.523 4.224 0 1 JIAF COc1cc2c(cc1OC)[C@@](c1ccncc1)(c1ccc(N)cc1)N(C(=O)c1ccccc1N)CC2 963144303 RTOUZBPKVJRVNF-LJAQVGFWSA-N 480.568 4.254 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc3c(c2)CCC32OCCO2)N1 963180350 PWMGCRHEAPQULT-LPHOPBHVSA-N 453.844 4.193 0 1 JIAF COC(=O)c1ccc([C@@]2(c3ccc(OC)nc3)c3cccc(Br)c3CCN2C)o1 963289202 JQAVQFSFTIOQSO-JOCHJYFZSA-N 457.324 4.012 0 1 JIAF COCCOc1cc2c(cc1[C@@H]1c3ccc(C)cc3C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C)OCO2 963841937 UBQVIBOMIQXRHS-CJAUYULYSA-N 499.560 4.475 0 1 JIAF Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccnc(C(=O)c2cn(C(C)C)c3ccncc23)c1 1772571212 JKPYHDGPCPXIPH-UHFFFAOYSA-N 470.455 4.406 0 1 JIAF CC(C)Oc1ccc(S(=O)(=O)N2CC=C(c3ccc(Cl)c(OCC(=O)O)c3)CC2)cc1 1772623147 SUTSCYLQPPGYPP-UHFFFAOYSA-N 465.955 4.069 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CCOCC3)cc21 1857586833 FETLCIGSIHJSIN-UHFFFAOYSA-N 455.558 4.249 0 1 JIAF CCN(CC)CCSCC(=O)O[C@@H]1C[C@H](C)[C@H](O)[C@H](C)[C@@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3 2356488931 DSJJHTJTNMPLKF-GEFIJPSUSA-N 467.716 4.412 0 1 JIAF CC(=O)OC[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3[C@H](O)[C@H](OC(C)=O)[C@H]21 2356525439 OZYYCTBJFDZUPF-WBAQKLHDSA-N 460.567 4.341 0 1 JIAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@H](OC(C)=O)[C@H](C)C[C@@]45[C@H]2CCCN4CCC[C@H]35)ccc1O 2356596826 TVYGMZWWLLUCKQ-HAZGPLAVSA-N 483.605 4.178 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H]3O[C@@H]1[C@H](O)[C@@]23CO 38146189 LNFFTNDQZFXWHS-OQIPGCEQSA-N 488.709 4.072 0 3 JIAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3ccc(Cl)cc3c(=O)n2-c2cc(Cl)ccc21 61949268 SZUFHBUACAAVLX-IBGZPJMESA-N 452.297 4.425 0 3 JIAF CC(C)NC(=O)N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccccc2F)cc1 95869096 LURXCUVYHPKKKB-XLWYRUSESA-N 470.585 4.199 0 3 JIAF CCCc1cn(-c2ccc3c(c2)[C@]2(CC(=O)N(C)[C@H]2c2ccccc2)C(=O)N3CC(C)C)nn1 203470880 VGZFGYZQEIUOGR-BDYUSTAISA-N 457.578 4.064 0 3 JIAF CC(C)[C@H]1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=S)N1CC[S@@](=O)c1ccccc1 4613775 AESMQOQXEXROQB-MYGHRHJXSA-N 476.492 4.148 0 1 JIAF Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)cnc12 14951232 CKBRNWVVQAJBLK-UHFFFAOYSA-N 491.555 4.332 0 1 JIAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(Cl)cc3)CC1=O)C2 36126704 GIRWMBVCAVUZRN-SANMLTNESA-N 454.058 4.426 0 1 JIAF CCCCCC[C@H](C)C(=O)C[C@@H]1C2=COC(C3=C(C)C[C@@H](O)CC3=O)=CC2=CC(=O)[C@]1(C)O 38254959 MDZAMUBMPBLGAO-XMDQOFSPSA-N 456.579 4.267 0 1 JIAF biogenic Cc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C2CCS(=O)CC2)c2ccccc2)CC1 40423212 LEHOUXIHBMZBJZ-WYAQJPLXSA-N 499.725 4.142 0 1 JIAF CN(C(=O)c1cc2n(c1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O)c1ccccc1 40766741 XHPRUFMEFUSOOV-UHFFFAOYSA-N 470.617 4.449 0 1 JIAF CO[C@]1(O)C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 40951524 RQYQPGXWNVPYNA-SXOMAYOGSA-N 456.498 4.257 0 1 JIAF COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccccn4)C3)c2cc1OC 40956199 WXRUUNZIRMNYJE-UHFFFAOYSA-N 454.530 4.458 0 1 JIAF COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1C(=O)O 40980701 MVBZNYMDBPDLIU-AVRDEDQJSA-N 468.937 4.415 0 1 JIAF CCCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143732 KUCKFIOKRXONOL-UHFFFAOYSA-N 494.548 4.040 0 1 JIAF CC[C@H](C)Nc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144531 VSUXMWNHWXRFOW-INIZCTEOSA-N 482.556 4.491 0 1 JIAF O=C(c1ccccc1Cl)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196016 DXTOSNZOFXVXCN-UHFFFAOYSA-N 464.875 4.406 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)NC[C@@H]1C 95686822 GLSDMRJECUHNNS-WCJKSRRJSA-N 474.989 4.078 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95691758 CVHVMLMNHJNHLJ-ISCCLHIJSA-N 493.648 4.084 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(Cc2ccncc2)CC1 95868536 PJILHGDAEFXGCK-QHCPKHFHSA-N 489.645 4.111 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@H]34)cc2)c1 95873684 SUWVCNKGBWKVIR-UBFVSLLYSA-N 489.582 4.232 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2 100772851 XBPVWACQUMEORV-HJFWRJSLSA-N 486.561 4.057 0 1 JIAF endogenous,in-man COCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cccc(F)c2F)c1 114346978 JMLSGXAFWBMOHG-OAQYLSRUSA-N 491.498 4.449 0 1 JIAF CC(C)C(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)nc4c32)CC1 118529622 YFGOJBFMIXWXSD-UHFFFAOYSA-N 480.572 4.318 0 1 JIAF OC[C@@]1(CCCc2ccccc2)C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 169289907 ONHZVISJAPERIM-GPNHWPESSA-N 489.656 4.204 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 169298166 DNFJSIPZGYBGON-MKZZLORPSA-N 468.546 4.364 0 1 JIAF CN(C)CCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1 169352517 ZLTVNQRPEZWIKU-UHFFFAOYSA-N 481.604 4.162 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@@H](O)[C@H](C(=O)OCC)[C@@H](c1cccc(OC)c1)C2 169691518 DSVSYGDHEVHXFE-RTGAMMJTSA-N 490.556 4.190 0 1 JIAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)C(C)(C)C 195243358 XYEGMSMFCSXDNQ-HHHXNRCGSA-N 476.649 4.185 0 1 JIAF COc1ccc(Cn2ccc(-c3ccc(OC[C@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1 219723209 ODCMWWDABKLZEQ-AREMUKBSSA-N 469.585 4.405 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1 221555021 LPHFIOPKEQTQGS-OXQOHEQNSA-N 492.885 4.080 0 1 JIAF Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc(Cl)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H]32)c1 226062558 WPDAFODUDSMVBA-ZBQZNYHESA-N 456.827 4.213 0 1 JIAF C/C=C(\C(C)C)[C@@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257411329 DXUFRIYNOOTWEO-DRFJVWDQSA-N 476.698 4.116 0 1 JIAF endogenous,in-man Cc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261177046 VDAVUMVOLPLENV-NBCNXNJRSA-N 497.546 4.296 0 1 JIAF COc1cc(Nc2nc3n(n2)[C@H](C)CC(=O)N3Cc2cc(F)ccc2F)ccc1-n1cnc(C)c1 299825124 COQZVNPOYIUIIK-OAHLLOKOSA-N 479.491 4.301 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CNc1ccccc1Cl 299826916 UZQLBDZWWBISRL-MHZLTWQESA-N 487.943 4.345 0 1 JIAF COc1cc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1C 586944065 OZZKBHHJKNLVRK-FQEVSTJZSA-N 495.649 4.248 0 1 JIAF CCOC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587594669 LWUTVWVCKAHCOV-RDGATRHJSA-N 450.443 4.046 0 1 JIAF CCOc1ccc(-c2nn(C(=O)C(C)(OCC)OCC)c(=O)c3ccccc23)cc1OCC 587671121 JWHNQEPLJWGMTF-UHFFFAOYSA-N 454.523 4.290 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CC(N)=O)c3ccc(Br)cc23)N1 587684801 PNYHJCFTRYTKFP-FVINQWEUSA-N 495.190 4.414 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 587710186 BZRJYUGYBCYTHJ-XLFHBGCDSA-N 464.278 4.172 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN([C@@H](C(=O)O)c3ccc(F)cc3)CC2)N1 587736644 SWJGBLAFMFAUSA-RNODOKPDSA-N 465.338 4.379 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587762256 RUAVMIFVARWHBU-DHZVRSILSA-N 485.394 4.138 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCC(=O)O)c1[C@H]1NCCc2c1c(C(C)C)nn2C 962914179 CXGTYUXJULTCMV-JOCHJYFZSA-N 474.030 4.162 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC2(CC1)OCCO2 1772602129 GJZRDXHRKJFPCJ-UHFFFAOYSA-N 459.424 4.420 0 1 JIAF CC(=O)Oc1ccc(C[C@@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 2356818940 DXQBDWHSMKKMHY-VWLOTQADSA-N 459.498 4.489 0 1 JIAF COc1ccccc1-c1cc([C@@H]2CN3CC[C@H]2C[C@H]3COC(=O)NC2CCCCC2)n(C)n1 2356822539 FWQNKMVPHSLMSP-RCZSKKKRSA-N 452.599 4.332 0 1 JIAF COC(=O)[C@H]1C[C@@]2(N3CCCC3)c3ccccc3N(C(=O)OC(C)(C)C)[C@H]2N1C(=O)OC(C)(C)C 201481905 UZYQPPQHRMNQME-BNIKKZEQSA-N 487.597 4.241 0 3 JIAF COc1cc2c(cc1OC)[C@@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)C(C)C)CC2 2461824 ZEBSHDKFGYQBGG-OAQYLSRUSA-N 451.519 4.279 0 1 JIAF Cc1c(C(=O)N2CCCC[C@@H]2C)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12 2931238 PSWYMAPSQZRGSH-INIZCTEOSA-N 453.587 4.480 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NC[C@H](O)CC 4212387 XHQBGKXZZQIEDB-IFZYUDKTSA-N 485.419 4.367 0 1 JIAF Cc1cc(=O)n(CC(=O)NCc2ccc(OC(C)C)cc2)c2c1c(C)nn2-c1cccc(F)c1 8604720 VVZYCKWMLOJOJK-UHFFFAOYSA-N 462.525 4.047 0 1 JIAF Nc1ccc2nc(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)c2c1 13440358 URTOXNOXPRGXQM-UHFFFAOYSA-N 453.495 4.285 0 1 JIAF CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3ccccc3Br)ncn2)cc1 13537879 QDQHFTSJJASKSA-MRXNPFEDSA-N 458.360 4.028 0 1 JIAF Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1-c1cc[nH]n1 13797321 JXXZENBEDPJPGF-UHFFFAOYSA-N 459.928 4.307 0 1 JIAF COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 34443129 DCUCWQYSNMLTSW-AWEZNQCLSA-N 462.549 4.005 0 1 JIAF CC(C)N(C(=O)C1=CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C)C(C)C 43170971 OCJKMKKDAMUFAY-APDHKMKFSA-N 460.640 4.307 0 1 JIAF in-vivo O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(NC(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2 58569232 IXFFKZZYPDDTIP-RGEXLXHISA-N 469.497 4.296 0 1 JIAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCc3ccc(C)cc3)c2cc1OC 82130790 NQKIHSGTACQXID-UHFFFAOYSA-N 470.577 4.289 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CC[C@H]2CCCN2C)cc1 82190171 XDOGLTTUPVUFQK-LJQANCHMSA-N 476.606 4.438 0 1 JIAF Nc1nccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)n1 95582796 GWWYFZJLRFLFPL-UHFFFAOYSA-N 496.908 4.102 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C 95663322 WJKSFTDVZIMVMK-WCJKSRRJSA-N 474.989 4.078 0 1 JIAF COc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95875605 UFGSLIIBFIKYGC-KLJDGLGGSA-N 463.622 4.239 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H]3O[C@H]1[C@H](O)[C@@]23CO 102324575 LNFFTNDQZFXWHS-JUHRILGKSA-N 488.709 4.072 0 1 JIAF CC(=O)N1[C@H]2CC[C@@H]1Cc1c2c2ccc(-n3ccc(OCc4ccc(F)cn4)cc3=O)cc2n1C 113222887 VMFGTMNOAVARSY-OFNKIYASSA-N 472.520 4.050 0 1 JIAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN(C)CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 169289709 PUZNPKYWTAXHCD-CUNXSJBXSA-N 498.645 4.306 0 1 JIAF Cc1ccc(-c2cn(CC[C@]3(O)NC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1 169328387 YHJUNLNOUCVMRR-GDLZYMKVSA-N 496.567 4.107 0 1 JIAF COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)[C@H](Sc3nncn3C)C(=O)O2)cc1Cl 169719628 WBLOUPCWOKXTFQ-UGKGYDQZSA-N 463.987 4.016 0 1 JIAF COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3C(C)C)nc(-c2ccnn2-c2ccccc2)c1=O 204017541 OHKVHEWRJNEIFI-UHFFFAOYSA-N 487.535 4.266 0 1 JIAF COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3cn(C)nc3C)cccc2cn1 207622364 LPFAWEVNLPNPJM-UHFFFAOYSA-N 457.534 4.167 0 1 JIAF COc1cc(OCc2csc(N3CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 216137859 MUGGZJLOVWOLEY-UHFFFAOYSA-N 499.574 4.093 0 1 JIAF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2ccc(Cl)cc2)CC1 219337943 XHNNIAOQBFGXHB-UHFFFAOYSA-N 481.963 4.254 0 1 JIAF CCn1c(=O)cc(Nc2ccc(Oc3cncc(C(=O)O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O 219548821 JSPXJADQVJHJKX-UHFFFAOYSA-N 492.919 4.361 0 1 JIAF CC(C)COc1ncc(-c2nn(C)c3cc4c(NS(=O)(=O)C5CC5)noc4cc23)cc1Cl 473154738 LCDGCXIWJWXFJD-UHFFFAOYSA-N 475.958 4.369 0 1 JIAF CCS(=O)(=O)c1ccc2nc(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2c1 586915391 LLGAUCZTASTCFT-NSIKDUERSA-N 484.574 4.171 0 1 JIAF Cc1ccc(S(=O)(=O)N2C[C@@H]3c4c(nc5ccc(O)c6c5c4-c4ccccc4C6=O)[C@H]3C2)cc1 586994428 RPCLWVJZEHNRBO-OALUTQOASA-N 468.534 4.346 0 1 JIAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc(I)cnc2[nH]1 587230355 FHKJBROGRCUFDO-UHFFFAOYSA-N 499.312 4.452 0 1 JIAF COC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)cc1 587245680 XAPAQLZTSUAMBU-UHFFFAOYSA-N 452.492 4.218 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3nccc(C(F)(F)F)n3)CC2)N1 587714262 OVZAHSOGAHHRAZ-NSHDSACASA-N 459.285 4.427 0 1 JIAF C[C@@H]1CN(Cc2ccccn2)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963187936 UDDTZFCGKAUVRM-GQNMWPQZSA-N 453.892 4.090 0 1 JIAF O=C(O)c1ccc(COc2ccccc2[C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963220599 DZAXEZDEHVAWPH-UKILVPOCSA-N 454.482 4.200 0 1 JIAF CSc1ccc([C@@](O)(CN[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C(F)(F)F)cc1 1772634187 UXHYCSPSXIPCCF-DDVAMESESA-N 490.555 4.393 0 1 JIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4F)c3)sc2n1 1857589047 DKLNNSPFWGLXEC-UHFFFAOYSA-N 489.620 4.375 0 1 JIAF Oc1cc(O)cc(C[C@]2(c3ccc(O)cc3O)Cc3cc(O)cc(O)c3[C@H]2c2ccc(O)cc2O)c1 2356557154 BSECNNXXYSWZSP-VSGBNLITSA-N 488.492 4.200 0 1 JIAF O=C(Nc1ccc(F)cc1)[C@@H](c1ccnc2ccccc12)N1CCN(C(=O)c2ccco2)CC1 169304083 VWHQHNAQIAHZKX-XMMPIXPASA-N 458.493 4.105 0 3 JIAF COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)NCc1cccs1 203456028 IUNKDOJSUFSVIK-LVXARBLLSA-N 482.602 4.039 0 3 JIAF CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 253918586 WEEZXTYSZCCMIM-YTZCDUBRSA-N 463.574 4.073 0 3 JIAF CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CC(C)C)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2135777 SVZSZACYYQDDAL-PIIWDFAUSA-N 475.589 4.263 0 1 JIAF biogenic CCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br 4049558 KFRNKFLCJALIOW-TZIWHRDSSA-N 461.356 4.474 0 1 JIAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4055363 TYJLBHFLSORKDM-MJGOQNOKSA-N 469.738 4.486 0 1 JIAF COc1ccc2c(c1)CCC[C@H]2NC(=O)CCCCN1CCN(c2ccccc2OC)CC1 13586514 UGKGEWQQNWUAQP-XMMPIXPASA-N 451.611 4.190 0 1 JIAF COc1c(Cl)c(Sc2nc3c(N)ncnc3n2CCOC(C)C)c(Cl)c(OC)c1OC 13642812 KGYLZYXUJOJRJI-UHFFFAOYSA-N 488.397 4.317 0 1 JIAF c1cc(CNCCN2CCOCC2)cc(-c2cc(NCCCN3CCCC3)c3ccccc3n2)c1 28641293 FIOGCIBGMSHWGQ-UHFFFAOYSA-N 473.665 4.221 0 1 JIAF O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1 28711326 JTJUCUMXKUPFBQ-NRFANRHFSA-N 499.442 4.358 0 1 JIAF COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCN(c5nccs5)CC4)ccc32)cc1 28818143 WURDXGJSSCNLKT-SANMLTNESA-N 478.662 4.320 0 1 JIAF Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C(C)C)c4Cl)cc[nH]c3=O)nc12 29040925 DBKSOXVFBQNWCY-UHFFFAOYSA-N 496.015 4.149 0 1 JIAF Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CCC(=O)Nc2ccccc2)C(=O)Nc2ccccc2)c1 40913582 LLDXAGGMDREIJZ-NRFANRHFSA-N 485.993 4.353 0 1 JIAF COc1ccc(N(C(=O)c2ccccc2)[C@@H](C(=O)N[C@H](C)CN(C)C)c2ccccc2F)c(OC)c1 40914048 MZAHUXATQGDNPE-NIYFSFCBSA-N 493.579 4.297 0 1 JIAF COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)c(C)c1 45201694 MOFXRIYSMVALNZ-UHFFFAOYSA-N 493.673 4.333 0 1 JIAF O=C1C(Cl)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 64691699 GNPSAGVOHHPDRL-UHFFFAOYSA-N 454.716 4.278 0 1 JIAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@H](N)Cc2ccccc2)nn1 70463220 KYTVWAYPPPKGDG-MJGOQNOKSA-N 464.463 4.456 0 1 JIAF Cc1cc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)nn1C 72186154 FGGDTIABOFNWOA-QFIPXVFZSA-N 457.500 4.126 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCc2ccccn2)co1 82074632 FXVPRSAZYBGYEX-VWLOTQADSA-N 485.540 4.146 0 1 JIAF CN(CC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O 95535273 PTDFWVWPMODWAR-DEOSSOPVSA-N 496.604 4.422 0 1 JIAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccc(F)cc2)C1 95572186 PDVHOKQIJVUEDD-HNAOKYFASA-N 458.537 4.344 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@H]1C 95664503 WJKSFTDVZIMVMK-MCFFVMPBSA-N 474.989 4.078 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 95726261 BZIXEIAABSMXIA-RRQZXNHTSA-N 495.595 4.170 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](OC)CN(C)C2=O 95796220 OMEUATMRNSVHPN-FIKGOQFSSA-N 487.563 4.184 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95855381 UEVJVAFABFCLJH-IUKKYPGJSA-N 493.570 4.124 0 1 JIAF CC1(C)CCC(n2c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3c3ccnc(O)c32)CC1 117692225 XIMWLMPVHGWMSI-UHFFFAOYSA-N 472.597 4.375 0 1 JIAF C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C5CCOCC5)CC4)C3=O)cc2)C1 140621398 ZOYKMWVTQGZHST-HOFKKMOUSA-N 480.697 4.138 0 1 JIAF CS(=O)(=O)c1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1 147026887 DDCWXVYSPVWVJA-UHFFFAOYSA-N 477.590 4.018 0 1 JIAF COC(=O)c1c(-n2c(O)c3c(c2O)[C@]2(C(=O)Nc4c(C)cc(C)cc42)N2CCC[C@@H]32)sc(C)c1C 169687928 VJSITLCSQVWBRH-YHAMSUFESA-N 493.585 4.316 0 1 JIAF O=C(NC1CCCCC1)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701717 QFDPTEBADLSBDC-UHFFFAOYSA-N 457.538 4.202 0 1 JIAF O=C(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)[C@]12CCC[C@@H]1C[C@@H](NC1CCOCC1)C2 169710333 TXFLNOPTEGFOID-ZYKOEDHHSA-N 465.560 4.072 0 1 JIAF Cc1ccc2c(c1)[C@]1(N[C@H](c3ccccc3)[C@H](c3ccccc3)[C@@]13CN(C)CCC3=O)C(=O)N2 195410199 YNDWLHLTWMUTND-YJAMSFDDSA-N 451.570 4.162 0 1 JIAF C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@](C)(c1ccccc1O)[C@@H]3O[C@@]2(C)c1ccccc1O 299825762 NIRCFROYPMCDPY-DXSZVSTRSA-N 461.514 4.220 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2ncc(I)cc2[nH]1 587179897 AWCVPORXURAVFM-SSDOTTSWSA-N 493.090 4.002 0 1 JIAF C[C@]1(c2ccc(NS(C)(=O)=O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337783 VWHXCPUOTOSJTO-JTHBVZDNSA-N 459.470 4.316 0 1 JIAF CCOC(=O)CCC(=O)NC[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340191 UMEZOSHGGDLPNN-BVAGGSTKSA-N 471.525 4.135 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1CC(=O)OC(C)(C)C)O2 587396280 RJONOHJJVMIRCZ-PUAOIOHZSA-N 460.571 4.270 0 1 JIAF COc1ccc([C@]2(CSc3n[nH]c(C)n3)CC(=O)c3cc(C)cc(N)c3O2)cc1Br 587408083 DUFGMKKNIWPSFE-OAQYLSRUSA-N 489.395 4.428 0 1 JIAF COc1ccc(Cl)cc1[C@]1([C@@H]2CCCN(C=O)C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587500695 NJTWBKGJNVYUBB-FQRUVTKNSA-N 467.949 4.483 0 1 JIAF C[C@@]1(c2ccc(OCC(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595977 QOLAYSISXJPZPQ-IGKIAQTJSA-N 459.498 4.270 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(Br)cc(F)cc12 587731835 LFYSLUKOXRWJSB-SKLCBMLGSA-N 458.100 4.220 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587840388 KQUPCFUQNFPSQQ-SPLOXXLWSA-N 469.420 4.464 0 1 JIAF Cn1ncc(Br)c1-c1csc(C(=O)NC2(c3ccc(F)cc3)CCNCC2)c1 653864142 LPMQFBYONXKOIW-UHFFFAOYSA-N 463.376 4.059 0 1 JIAF Cc1ccnc([C@@]2(c3ccccc3I)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962900336 PVBQDUSNOHDDFZ-SIKLNZKXSA-N 488.300 4.025 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1cc(C(C)C)n(C)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777240 ODVRYUQDGXHJHF-VWLOTQADSA-N 486.572 4.399 0 1 JIAF O=C(C1CCN(c2cc(Oc3c(F)cccc3F)ncn2)CC1)N1CCc2ccccc2C1 1772579336 NAFYDDOZZUGBAR-UHFFFAOYSA-N 450.489 4.348 0 1 JIAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356809579 ARGCPGOJOKCMSW-SYSXUHNUSA-N 472.644 4.305 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1 6577744 AUGUBBXUTRDLNA-LJQANCHMSA-N 489.016 4.253 0 3 JIAF CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCCOC)C2 95571371 LDZDRORLQIQGQV-BTYSJIOQSA-N 492.616 4.348 0 3 JIAF COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C 601356 SLPTWXCDRZNNNT-UHFFFAOYSA-N 495.539 4.290 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4045197 HFGNMKODPQHPRX-IOVBKTKQSA-N 461.965 4.160 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4081683 OHSKTXJPTVDEMU-FJIJXJHWSA-N 450.922 4.290 0 1 JIAF c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCCO2 14949429 MNYUDSXBPUCGII-UHFFFAOYSA-N 492.576 4.177 0 1 JIAF COc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3C)C2=O)cc1 15955807 YIHWSCHIYXFRMW-LEAFIULHSA-N 465.553 4.370 0 1 JIAF biogenic COc1cc(OC)nc(C[C@@H](C(=O)O)[C@](C)(Oc2ccc(SC)cc2)c2ccccc2)n1 28758737 KUCJLLMSQYNCNB-YADARESESA-N 454.548 4.453 0 1 JIAF COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NCCc3ccccc3)c2cc1OC 40395305 DLVFKSQCSGECLA-UHFFFAOYSA-N 461.610 4.366 0 1 JIAF CNC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1 40866469 ASNFXLPQFSSBOK-UHFFFAOYSA-N 456.468 4.311 0 1 JIAF CC(C)[C@H]1N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CO1 44086806 ASXZAZOQBMFRBF-KRNDBYGASA-N 486.741 4.476 0 1 JIAF COC(=O)[C@@H](NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1)c1ccccc1Cl 45254050 DVQXGRORECZKMF-FQEVSTJZSA-N 471.922 4.469 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@H]1O 70450974 GXFKYAQDKJGESG-GVQSVJNESA-N 488.709 4.262 0 1 JIAF biogenic,in-vitro COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](OC(C)=O)[C@@H](C)[C@H](C)C2=O 71280475 AMQMJZAWJCIUQK-OABGYEMISA-N 472.490 4.189 0 1 JIAF in-vitro O=C1N[C@@H](c2cccc3ccccc23)C(=O)N1CCCN1C(=O)N[C@H](c2cccc3ccccc23)C1=O 73163653 OWDCJOCTQKKJAO-PLQXJYEYSA-N 492.535 4.269 0 1 JIAF O=C(Nc1ccccc1F)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95873874 UUKGUSUARHZAIY-UODIDJSMSA-N 460.553 4.344 0 1 JIAF Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 100281362 ISDUYGMMVFFVGB-PMACEKPBSA-N 482.005 4.285 0 1 JIAF COc1ccc(Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)c(S(=O)(=O)c2ccccc2)c1 103238008 XFVPBHUOOZDDLC-UHFFFAOYSA-N 476.554 4.375 0 1 JIAF CC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1 114377714 IHLNYOYOOXRVFX-SFHVURJKSA-N 459.593 4.471 0 1 JIAF C[C@]1(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CCn2cc([N+](=O)[O-])nc2O1 115608934 DTEROJRFJGXHNX-LJQANCHMSA-N 450.373 4.372 0 1 JIAF C[C@](O)(CN1CCCN(C2CCCC2)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 148503231 NJOVOEUMAXWVJS-DEOSSOPVSA-N 477.577 4.019 0 1 JIAF Cc1cc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2F)c(C)o1 166375558 MOZZMHNKOZULQL-UHFFFAOYSA-N 497.487 4.447 0 1 JIAF COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(Br)c1O 169353880 VEZYROFGIDSNEB-PXNMLYILSA-N 463.740 4.101 0 1 JIAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)[C@@H]2c2ccccc2OC)cc1 169694891 KIXSEVQCAAUYQM-BJKOFHAPSA-N 497.507 4.218 0 1 JIAF O=C(N/N=C/c1c(Cl)cccc1Cl)Nc1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1 211012626 ZFOQAWVQKXUJCG-KIBLKLHPSA-N 487.282 4.451 0 1 JIAF COc1ccc(C(F)(F)F)cc1N1C(=O)COc2cc(S(=O)(=O)Nc3nccs3)ccc21 220230748 KRJCJIPNIWZTNM-UHFFFAOYSA-N 485.465 4.028 0 1 JIAF C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccoc1)c1ccc(NS(C)(=O)=O)c(F)c1 299835848 YMXYRAPJKALAMN-GFCCVEGCSA-N 485.459 4.291 0 1 JIAF Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(Cl)c2)cc1 299840025 UUKFVIZZWMAASJ-JOCHJYFZSA-N 469.902 4.197 0 1 JIAF O=C(N[C@H]1[C@H](c2ccccc2)[C@@H]1c1ccccc1)N1CCC[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1 299870453 WHPCZTNMANZIAX-BPHNFWMXSA-N 493.604 4.228 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299881950 OXVYNJXSOILYPA-BIRXKXJHSA-N 462.949 4.493 0 1 JIAF N[C@H](Cc1nc2cccc(I)c2[nH]1)c1ccc(Br)cc1F 587144077 IEDBCTHGWJISSK-GFCCVEGCSA-N 460.088 4.312 0 1 JIAF CCOC(=O)CCC[C@]1(CC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352846 YKKCIWPOHRIANI-ILBGXUMGSA-N 458.482 4.316 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cccc(O)c4OC(=O)[C@@H]1[C@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587450754 GEFPPXYNRDVZPR-PWSANZQNSA-N 484.504 4.342 0 1 JIAF O=C(O)[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587546016 NLTVPPUQMLRQRN-YCRNBWNJSA-N 483.270 4.248 0 1 JIAF CC(C)(C)OC(=O)NC[C@@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571820 MNDRFTKLKNUXJN-NLFFAJNJSA-N 455.507 4.044 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(C)nn3C(F)F)c(=O)c3ccccc23)cc1OCC 587668158 CAKIOKZDSUWELL-UHFFFAOYSA-N 468.460 4.449 0 1 JIAF COC(=O)[C@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587685743 YPMMMUDMORJBIH-XTZNXHDOSA-N 457.137 4.302 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Br)ccc(F)c12 587727934 DVVJAWOAVWGTPZ-SKLCBMLGSA-N 458.100 4.220 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(N)c1N 587745879 KNQNAWSNFALSOA-QVQLBTGDSA-N 452.327 4.123 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC)N[C@H](C)Cc1cc(Br)c(F)cc13 587776282 WMEMQNJWDRTFLW-ROALNXPXSA-N 497.405 4.138 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(N3CCC(O)CC3)nc2Cl)N1 587852034 JODIZPJFDNNCDO-BJOHPYRUSA-N 460.800 4.283 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2ccc(F)c(Cl)c2)(c2ccccc2CN2CCOCC2)N1 962897868 NVQOXPQADMPDHK-AHKZPQOWSA-N 498.957 4.341 0 1 JIAF Cc1ccc([C@]2(c3ccc(CN4CCN(C)CC4)cc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1C 962899019 PZMAQGMVIVNXIT-JDXGNMNLSA-N 487.619 4.081 0 1 JIAF CCOC(=O)C(C)(C)[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963168154 GDFVPTRWYGKNJB-BLLLJJGKSA-N 461.786 4.305 0 1 JIAF O=C(O)[C@@H]1CCC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CO1 1772655082 DWIFXVNOACUSDL-SFHVURJKSA-N 460.456 4.494 0 1 JIAF C[C@H]1CN(c2ccnc3ccc(Cl)cc23)CC[C@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857542087 FOSTYKKTKUKLAY-DZGCQCFKSA-N 478.906 4.003 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNC[C@@H]2c2ccc(C(F)(F)F)cc2)oc1Cl 1857561247 IGTFCBRFEJKRCK-UKRRQHHQSA-N 473.282 4.491 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1 1857611327 NOEOUVNROHOIIO-UHFFFAOYSA-N 483.980 4.382 0 1 JIAF CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)[C@@H](C)CC6)n3)nc2)CC1 1857762619 AJXAXQOBZWUUQX-SFHVURJKSA-N 486.599 4.416 0 1 JIAF O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)ccc2Cl)CC1 1857766944 AKAQZLFYNGRABJ-XMMPIXPASA-N 465.956 4.295 0 1 JIAF CC1=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](OC(=O)/C=C/c4ccccc4)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 1857773226 SKRYRIBKBRQOSY-IANALHKZSA-N 462.586 4.107 0 1 JIAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1OC[C@@H]1CCNC1)n([C@H](C)c1ccccn1)c(=O)n3C 1911579838 ROVNFEUEQBSLBO-IEBWSBKVSA-N 498.587 4.153 0 1 JIAF CC(=Cc1coc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 2356383587 RINOSSPYIGLHTK-VSAOCGMESA-N 461.599 4.408 0 1 JIAF CCCC=CCC[C@@H]1C[C@H]2CC[C@@H]3C(C(=O)OCCCCNC(=N)N)=C(CCCCC)NC(=N1)N23 2356419999 LMIRNBRTDWHRJM-MQSCRBSSSA-N 486.705 4.328 0 1 JIAF COc1c(O)c2c(c(-c3coc4cc(O)cc(O)c4c3=O)c1CC=C(C)C)O[C@H](C(C)(C)O)C2 2356581380 UBJPNZYFMZNYQK-IBGZPJMESA-N 468.502 4.169 0 1 JIAF C[C@@H](CCC(=O)NCc1ccccn1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356628540 XKTNGPORTGIVCX-HQZIVRHPSA-N 498.708 4.076 0 1 JIAF Cc1ccccc1Cn1ccc(NC(=O)C2=CNN3C2=N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)n1 100554230 CXFSGNIURQQABL-RTWAWAEBSA-N 480.494 4.357 0 3 JIAF O=C(NCc1ccco1)C1=CC2=N[C@H](c3ccc(Cl)c(Cl)c3)C[C@@H](C(F)(F)F)N2N1 104010598 QOEPMOZQEWIRNU-HOCLYGCPSA-N 459.255 4.381 0 3 JIAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)c3cnccn3)C2)cc1 791589 GUOPLKYMBTVDJW-WIOPSUGQSA-N 490.579 4.030 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N2CCOCC2)cc1 4044910 HJHMKBDMINKJQA-VPUSJEBWSA-N 455.558 4.370 0 1 JIAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)c1OC 4045702 SJFZDJWEIFHBNH-SHQCIBLASA-N 473.573 4.221 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@@]1(c1cccc(F)c1)CO2 26010741 XYAJHYGWPYRMCG-AVXVNVJSSA-N 491.556 4.170 0 1 JIAF Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](C(=O)O)C(C)C)CCCC3)cc2)c1 28219017 CYBLXUKXXIVQNA-XMMPIXPASA-N 466.578 4.402 0 1 JIAF Cc1ccc(S(=O)(=O)Oc2c(NC(=O)C3=Cc4ccccc4OC3)c(=O)oc3ccccc23)cc1 29125482 BIHLFYOCDQGAHW-UHFFFAOYSA-N 489.505 4.284 0 1 JIAF CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCCCC1 29559757 OTTOBVPVVCGHMA-DQEYMECFSA-N 469.670 4.228 0 1 JIAF NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2c1 38380864 PPNMKGVBEAVBKZ-UHFFFAOYSA-N 460.437 4.148 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]1C 95603430 PVKMDQXGIZYRFS-MHPIHPPYSA-N 485.600 4.294 0 1 JIAF O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCC1 95784284 PTFLHOZHPTUFQA-OFNKIYASSA-N 472.379 4.495 0 1 JIAF C[C@@H](c1ccc(-c2ccn(C)c(=O)n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O 96178396 PZTXOQMKLGALKG-HFJWLAOPSA-N 465.525 4.158 0 1 JIAF CC(C)OC(=O)CCC[C@H]1CC[C@H]2[C@H](C[C@@H](O)[C@@H]2/C=C/[C@@H](O)COc2cc(F)ccc2F)OC1 166464253 BKVUSNOUTQMSBE-XCMGCKIWSA-N 482.564 4.175 0 1 JIAF investigational O=C(NCCc1cccc(C(F)(F)F)c1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167424208 CXQJRVSKMBFHKB-UHFFFAOYSA-N 455.480 4.231 0 1 JIAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695465 RMFVNSWZXMIFOT-FGZHOGPDSA-N 478.570 4.334 0 1 JIAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1C#N 200504908 XNSXTWGZTGQSMH-UHFFFAOYSA-N 453.930 4.090 0 1 JIAF Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)n1 221040880 YYFFAJLMBSVNDT-JQHSSLGASA-N 454.456 4.118 0 1 JIAF COC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1OC 586959972 MADXCXRHBAVRFL-YSSFQJQWSA-N 469.563 4.053 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(OC)c(O)c(OC)c3)c(=O)c3ccccc23)c(O)c1 587665479 QPNFMOKEEAWHLM-UHFFFAOYSA-N 489.528 4.027 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)C[C@@H]3Oc4ccccc4NC3=O)c(=O)c3ccccc23)c(O)c1 587667023 GAHOHONSIYPQLB-DEOSSOPVSA-N 498.539 4.045 0 1 JIAF COCCOCCOCCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587797033 VFQTZRPTIDFVON-QMHKHESXSA-N 482.390 4.270 0 1 JIAF Cc1cc([C@]2(CN3CCCCC3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc(C)c1O 962649602 XYYINDQGXPHQLF-FQLXRVMXSA-N 473.617 4.385 0 1 JIAF COC[C@@]1(Cc2ccccc2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963063530 DEVJNBIFTTWGEL-LXWOLXCRSA-N 494.588 4.250 0 1 JIAF COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](N(C)CC3)[C@@]21N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963228767 JAYNYKOGVHHLHM-KXPFGDGKSA-N 483.612 4.232 0 1 JIAF COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](N(C)CC3)[C@@]21N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963228770 JAYNYKOGVHHLHM-QQMXCIRCSA-N 483.612 4.232 0 1 JIAF O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)C(F)(F)F)ccc3o2)cc1)C(F)(F)F 1772587556 YQLLZTKSYZBWDE-UHFFFAOYSA-N 489.375 4.018 0 1 JIAF Clc1ccc2[nH]c(=Nc3cnc4[nH]ncc4c3)[nH]c(=NCCc3c[nH]c4ccccc34)c2c1 1857744221 ODSBCAUSYAVJDV-UHFFFAOYSA-N 454.925 4.278 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccc(OC)cc4)nn3)cc2)c1C(F)(F)F 1857758318 NIBUSAXJFPKXRL-UHFFFAOYSA-N 457.412 4.324 0 1 JIAF COC(=O)[C@H]1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC[C@@H]1c1ccc(O)c(OC)c1 2356485014 PFVPDRFSJCIXBI-NIYFSFCBSA-N 462.498 4.313 0 1 JIAF CC1=C(CO)C[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356512988 NDNDTMMVAVFLQO-HWXZSVMDSA-N 456.623 4.366 0 1 JIAF CC1=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@@H]2[C@@H]1C=CC=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C 2356811165 BETWJVSOUGHVOY-IEXTUDRRSA-N 452.591 4.489 0 1 JIAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 95567610 CFVQYGPIYIBYMI-HHHXNRCGSA-N 483.524 4.083 0 3 JIAF CC[C@H](Sc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NCc1ccco1 2909149 IXNBENOPJYMMQU-IBGZPJMESA-N 483.571 4.015 0 1 JIAF CCCC[C@@H]1O[P@@](=O)(OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 13561196 JGMQXPSFUSTZBV-LDKRKESLSA-N 482.857 4.417 0 1 JIAF Fc1ccc(C(OC2C[C@@H]3CC[C@H](C2)N3CCOCCN2CCOCC2)c2ccc(F)cc2)cc1 13580502 ABQQJUQDHRDZGR-ZVBBVAIHSA-N 486.603 4.415 0 1 JIAF COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cn1 13643403 FCFJQOMCLQWCHO-UHFFFAOYSA-N 480.996 4.407 0 1 JIAF C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1N1CCN(C)CC1 13671613 DYEVORTZJPUZJF-UHFFFAOYSA-N 467.371 4.012 0 1 JIAF O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)cc(Cl)c3s2)c(=O)c2ccccc12 13860781 AWQFTXYEAHGHKI-UHFFFAOYSA-N 453.829 4.354 0 1 JIAF CC(C)[C@H](NC(=O)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1)C(=O)NCCN1CCCCC1 45167564 HLAYJZPETAQMNR-QHCPKHFHSA-N 491.554 4.435 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82199359 AQFFDGJLFVKXFW-BJKOFHAPSA-N 491.588 4.245 0 1 JIAF O=C(c1cccc2ccccc12)N1Cc2ccccc2C[C@@H]1CNS(=O)(=O)c1ccccc1 84669479 LNEPZEGQSSGHKT-HSZRJFAPSA-N 456.567 4.385 0 1 JIAF CN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)c1ccccc1 84669568 WAHZPCIDZNITMT-UHFFFAOYSA-N 471.649 4.196 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@@H]1C 95681168 JCMGSDSBFBTTBQ-CUVVAGTFSA-N 497.636 4.164 0 1 JIAF C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 95899540 SOHVPPIHHSDNMV-YBUCPTJXSA-N 493.604 4.013 0 1 JIAF Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2sccc2n1 96172465 LVCQHXATTJUWBS-OXJNMPFZSA-N 458.591 4.480 0 1 JIAF COc1ccc(-c2cc(SC)nc(Nc3nc(NC(C)C)nc(NC(C)C)n3)n2)cc1OC 96903588 QQGAUKNPHBKLTD-UHFFFAOYSA-N 470.603 4.452 0 1 JIAF O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Br)cc2)[C@H]1C(=O)c1cccs1 100286701 UXYXDLIROGTOLG-ROUUACIJSA-N 455.333 4.057 0 1 JIAF COc1c(O)cc2c3c1O[C@@]1(C)c4oc5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]341 100579519 CABDZSOTHBJAFC-VCVMUTABSA-N 459.542 4.020 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1cccc(F)c1)C2 102070939 HWZSDECUKARGIQ-ZXYWRSMDSA-N 466.460 4.197 0 1 JIAF O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1)Nc1ccc(Br)cc1F 103975649 CKYPMNPBJDSBRM-UHFFFAOYSA-N 474.315 4.105 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cccc(F)c1F 113885151 SXWKMTWBAXGBJO-FQEVSTJZSA-N 477.895 4.412 0 1 JIAF O=C(Nc1nc(C2CC2)c(S(=O)(=O)Cc2ccc(Cl)cc2F)s1)c1ccccn1 198926541 SDZQVBINCZNKCZ-UHFFFAOYSA-N 451.932 4.434 0 1 JIAF O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl 205723407 DYVALQXCCQVXRJ-UHFFFAOYSA-N 470.860 4.480 0 1 JIAF Cc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cccc(OCCO)c1 224200655 HSQGALSKNGTAMW-UHFFFAOYSA-N 467.529 4.427 0 1 JIAF CC1CCC(NS(=O)(=O)Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)CC1 586953419 UFGOFEOBMJDMGQ-UHFFFAOYSA-N 497.042 4.015 0 1 JIAF CC1=C(c2ccc3nc([C@@H](C)S/C=C4/NC(=O)c5c(sc(C)c5C)N4)[nH]c3c2)NNC(=O)C1 587032529 UGJVFQIJMIXPJU-ZLYHGVDXSA-N 480.619 4.445 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccnc(Br)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239991 POFDXLMNYCKRMD-YZIJFISFSA-N 451.365 4.275 0 1 JIAF Cn1cc(I)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587340258 URDVXDOEGHNVHO-YLJYHZDGSA-N 478.261 4.144 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587346012 QXTUBOZTHZFHQJ-CAASOKRLSA-N 499.535 4.449 0 1 JIAF COc1cc2c3c(c1)O[C@]1(C=C(CO)OC=C1OCc1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587421959 OKWDFJZRFZEQCE-QMHKHESXSA-N 461.297 4.453 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccn(S(=O)(=O)c3ccccc3)c1)CC2=O 587486263 LRSIURSTVCADDQ-VWLOTQADSA-N 483.542 4.109 0 1 JIAF Cc1nn([C@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530029 CJGZQXMOWKRZQD-WMZHIEFXSA-N 483.634 4.127 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538499 AYDAHVXKHPLPAD-AVRDEDQJSA-N 452.260 4.272 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548296 PKIUHGWSPVBZFC-YKSBVNFPSA-N 452.846 4.035 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(c3ccc(Cl)cc3)N=C2C(=O)O)N1 587698451 OIUSEFIRPZBHPA-BIBXISHDSA-N 464.722 4.446 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN([C@H](C(=O)O)c3ccc(F)cc3)CC2)N1 587736643 SWJGBLAFMFAUSA-RBZFPXEDSA-N 465.338 4.379 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cc(OC)cc(OC)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587769727 PISQNLDOCFSMGB-ULNAFTNLSA-N 489.385 4.375 0 1 JIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2ccccn2)(c2cn(-c3ccsc3C(=O)OC)nn2)N1 962951385 SRIIWZBNECRNSI-QMTYFTJSSA-N 484.585 4.208 0 1 JIAF CCOC(=O)CCC[C@@]1(c2cc(OC)c(OC)cc2OC)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963641522 XKMIOFVKHABFIE-SOKVYYICSA-N 487.593 4.241 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cnc(SC)nc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773406 CHSKICNFJKWORX-HSZRJFAPSA-N 488.569 4.054 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(c1ncc(F)cc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963816641 GGXQDIYJYLSMLL-MHZLTWQESA-N 491.494 4.389 0 1 JIAF O=C(c1nnc(C[C@H]2NC(=O)N(c3ccccc3)C2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1 1772635993 ZHXPBKNSAKDCAS-LJQANCHMSA-N 495.520 4.245 0 1 JIAF COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(c1)N(C1CCCC1)[C@H](C)C(=O)N2C 1857574788 UFJLBLXSGFZNIM-GOSISDBHSA-N 492.620 4.150 0 1 JIAF CS(=O)(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2 1857582520 GUHPUFYPZSMBBU-VWLOTQADSA-N 489.037 4.303 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CC(C)(F)F)cc21 1857582627 SUOSVJSWOSPNNK-JOCHJYFZSA-N 493.554 4.476 0 1 JIAF CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)OC(=O)C=C[C@]56C[C@@]46CC[C@@]23C)OC1=O 2356469698 XYEDKUVFIZKJOE-HROMRTNUSA-N 498.660 4.481 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC[C@H]3CCCO3)C[C@@H](c3ccccc3F)N12 2356656821 YYHHDVFRVXBRKV-XFVVUKIPSA-N 477.580 4.420 0 1 JIAF CC(=O)O[C@@H]1CC(=O)C(C)(C)C=C[C@H](C)[C@H](O)[C@]2(O)C[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2C=C1C 2356672499 MDYKLCGYAGWJNL-YAHIWESJSA-N 498.616 4.029 0 1 JIAF C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@@H]2[C@@H]1O 2356811737 BQHVITXVPAMXAJ-PNZGNAALSA-N 469.670 4.222 0 1 JIAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 95600000 WPPIVOVVAQIUGE-LXFBAYGMSA-N 460.574 4.359 0 3 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3c(c2)OCO3)[C@H]1c1cn(C)c2ccccc12 2468716 HOWLXNROERJZBX-JWQCQUIFSA-N 453.498 4.456 0 1 JIAF CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@H](CC(=O)O)c2cnc[nH]2)cc1 28336495 ARIXIUMAGVRJDS-HSZRJFAPSA-N 489.569 4.177 0 1 JIAF C[C@@H](S[C@H](CCc1ccccc1)C(=O)O)C(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1 28755954 OEUZNIJCYHEODP-NMQPDCPBSA-N 469.603 4.492 0 1 JIAF COc1cc(-c2csc3c(C(N)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C 28822574 ZDVCYYIVZCYZRL-UHFFFAOYSA-N 471.542 4.397 0 1 JIAF COc1ccccc1C(=O)N[C@H]1N=C(c2cccc(C(F)(F)F)c2)c2ccccc2NC1=O 33819328 PJYYTDVSVUKGEN-OAQYLSRUSA-N 453.420 4.260 0 1 JIAF O=C(Cc1cccc2ccccc12)Nc1cc(Br)ccc1OCCNCCCO 40391704 FJGYRJVBAHZBKQ-UHFFFAOYSA-N 457.368 4.134 0 1 JIAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCc2ccccc2)CC1 40423432 OBXYOIBCYPBDKB-UHFFFAOYSA-N 488.028 4.081 0 1 JIAF COc1cc(C2=NN(C(=O)COc3cccc4ccccc34)[C@H]3CCC[C@@H]23)c(C)cc1OCC(=O)O 40567188 AXFSDLFEXBSRTF-IRLDBZIGSA-N 488.540 4.414 0 1 JIAF O=S(=O)(c1ccccc1)[C@@H](CCCn1ccnc1)c1ccc(I)cc1 45298909 BPBNAZVXTXMHNE-IBGZPJMESA-N 466.344 4.483 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OC[C@H]3CCCN3C)co2)cc1 82070792 APGNRBZYKYFURR-AZUAARDMSA-N 457.571 4.056 0 1 JIAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82144211 MVMBFQPGVMNJPP-UHFFFAOYSA-N 462.550 4.454 0 1 JIAF CCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@]1(O)C(F)(F)F 95558122 ODLUKORLPUOBGR-KUDFPVQQSA-N 470.346 4.026 0 1 JIAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@H]34)cc2)cc1 95604250 CQKYAAARFUOYLE-QVKOCQLISA-N 470.613 4.356 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95703502 CZYAMEAXHYAFHA-WZOHSFFVSA-N 477.605 4.031 0 1 JIAF C[C@@]12CC[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@]3(C)[C@H]1CC[C@H]1C(=CC[C@H]3[C@@](C)(CO)[C@H](O)[C@H](O)C[C@]13C)C2 95913391 TZVLEDQIYMJVIV-SDXUKFJZSA-N 490.725 4.055 0 1 JIAF biogenic,in-vitro CC(=O)NC1=NN(C(C)=O)C2(C[C@H](c3ccc(C)cc3)N(C(C)=O)[C@@H](c3ccc(C)cc3)C2)S1 103280136 NMOYFBWCSOLAPY-DNQXCXABSA-N 478.618 4.427 0 1 JIAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 169687253 AJCSMKLQIMMORL-RTBURBONSA-N 453.292 4.210 0 1 JIAF O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(Cl)cc2)cn1 207812480 VKXSUDZZGJSCOW-QFIPXVFZSA-N 487.844 4.079 0 1 JIAF C[C@@H](C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)nc2)ncc1Cl 211113705 JKWCRJGFBDYBDW-MRXNPFEDSA-N 465.001 4.110 0 1 JIAF C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@](C)(c1ccc(O)cc1)[C@@H]3O[C@@]2(C)c1ccc(O)cc1 299821896 HATGEKWRCZEUHZ-DXSZVSTRSA-N 461.514 4.220 0 1 JIAF CC(C)CCOc1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2cc1Br 586930827 ZDPRRAFUALWKOB-UHFFFAOYSA-N 466.401 4.183 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2ccc3ncccc3c2[nH]1)c1ccc2c(c1)OCCO2 586949861 DHQMMIXSINKAEI-UHFFFAOYSA-N 458.499 4.350 0 1 JIAF Cn1nc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c(I)c1C(=O)O 587180715 KDWAUSFYIKSZQG-UHFFFAOYSA-N 460.231 4.059 0 1 JIAF CC(C)(C)OC(=O)NC1(c2nc3c(I)cnc(Cl)c3[nH]2)CCC(=O)CC1 587234348 JVQXUZGWEOCEMH-UHFFFAOYSA-N 490.729 4.079 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(C(C(O)(O)C(F)(F)F)=COc3ccccc32)[C@H]1c1ccc(F)cc1 587328623 JRQIJVVNBNFGKA-GMAHTHKFSA-N 488.389 4.305 0 1 JIAF CCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334601 JUELXBBJGUZXIW-CLLDFNAGSA-N 469.509 4.031 0 1 JIAF COC(=O)C[C@]1(c2ccc(OC)cc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352387 OCBCBIGRYZMVDV-AZGAKELHSA-N 466.461 4.366 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccc(O)cc1)[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587452725 KVKJRMMICGSKTM-IGBNWMJKSA-N 484.504 4.499 0 1 JIAF N[C@@H](Cc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)C(=O)O 587574991 HPJBVCSCNHSYON-HQQGYVGFSA-N 481.504 4.252 0 1 JIAF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587589592 VTTLYYYUTVGXCK-ZZTRNUCDSA-N 483.517 4.055 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(N)c(N)c12 587748875 ZDNOHMKOCPVWRB-BSNNYGBQSA-N 452.327 4.123 0 1 JIAF CCN(CC)CCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587769892 PATKKGGINZNPSX-CMJOXMDJSA-N 460.391 4.054 0 1 JIAF COc1cc2[nH]c3c(-n4nc(-c5ccc(C(F)(F)F)nc5)cc4OC)ncnc3c2cc1OC 587869358 GYUGPXRLNNUECU-UHFFFAOYSA-N 470.411 4.403 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1c(N)oc3ccc(Br)cc3c1=O)N(C)[C@@H](C)C2 962634772 LNDAXSHTIFCLJO-JEOXALJRSA-N 459.340 4.121 0 1 JIAF CC1=C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(=O)O)=NN1c1ccc(Cl)cc1 962730954 PTYPZFAMDZIORH-DYESRHJHSA-N 463.843 4.046 0 1 JIAF COc1ccsc1[C@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963072115 ZAQGOWXKDNDNQA-RPPIVITFSA-N 486.590 4.499 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2coc3c(Br)cc(Cl)cc3c2=O)N1 963224110 IAXDLOFTJKQQOL-OALUTQOASA-N 485.721 4.445 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2[C@@H]1CCO[C@H]1c1ccnn1C 963863209 QOTRLBJNZNKMHH-HIIFVVRCSA-N 455.555 4.184 0 1 JIAF O=C1Nc2c(F)cccc2C12c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12 1857541226 INDGAVMPVXJKIP-UHFFFAOYSA-N 453.381 4.431 0 1 JIAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccccc2)O3)cc1 61922718 HOICHXXLPOYXSK-GNMOFYLKSA-N 489.616 4.109 0 3 JIAF CCOC(=O)[C@@H]1CCCCN1C(=O)/C(=C/c1ccc(OC)cc1)c1ccc(OC)c(OC)c1 61948157 RCMMBWYCLAOOND-CIPTZOQDSA-N 453.535 4.197 0 3 JIAF Cn1ccnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 13493009 FFQNIRWMHOFXPG-UHFFFAOYSA-N 486.595 4.375 0 1 JIAF C=C/C=C/CNC(=O)c1nc(CC(=O)c2nc(/C=C/c3ccc(OC)c(O)c3)oc2C)oc1C 14709926 PJVVMJIQCNHSKW-RXUIJTJXSA-N 463.490 4.061 0 1 JIAF O=C(O)CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2 26012230 VFXVPEFNCAQRIE-ZLNVOZFBSA-N 491.556 4.170 0 1 JIAF Cc1ccc(C(=O)Nc2ccc(CN(C)C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 38245820 KRPOQNQXWILNNL-HHHXNRCGSA-N 491.542 4.137 0 1 JIAF CCNc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1ccccc1 45349847 CEKSBBZAKLNEBU-IBGZPJMESA-N 469.549 4.364 0 1 JIAF Cn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)nc21 49785717 HCPXNLWYIXRCJH-UHFFFAOYSA-N 451.918 4.122 0 1 JIAF O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2cccc3ccccc23)CC1 64617884 SQEOCDCEFUONBC-UHFFFAOYSA-N 458.587 4.341 0 1 JIAF Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)CCc2cccc3ccccc23)nn1 66074457 AMODWPNPXSAXHN-UHFFFAOYSA-N 488.555 4.070 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cc(OC)c(OC)c(OC)c1 82144384 OQPXJBFTTLMWIN-HNNXBMFYSA-N 494.548 4.039 0 1 JIAF CC(=O)N1CCN(c2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccccc3F)n2)CC1 82153229 UGAYHMAIAZTJTC-UHFFFAOYSA-N 475.568 4.002 0 1 JIAF Cc1ccc(NC(=O)c2ccccc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O 84670982 UHANRLPBXKNFEE-UHFFFAOYSA-N 467.573 4.007 0 1 JIAF O=C(NCc1cn(CSc2ccccc2)nn1)Nc1ccc(C(=O)NCCc2ccccc2)cc1 84759408 QEAWCRGPWDXLLQ-UHFFFAOYSA-N 486.601 4.322 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)CC1CC1 95835231 ALVYOVUUQJABQS-XFAGBWLFSA-N 498.599 4.032 0 1 JIAF COc1cc(C)nc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)n1 96258238 KLPWRARQXSFKDK-UHFFFAOYSA-N 489.620 4.182 0 1 JIAF CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1 113138633 OODRYGCKJBNEQH-UHFFFAOYSA-N 462.598 4.337 0 1 JIAF Cc1cccc(C)c1CN1CCC[C@@H](NC(=O)N2CCc3[nH]nc(-c4ccc5nccn5c4)c3C2)C1 114630610 WCAHABFUKNXYMX-JOCHJYFZSA-N 483.620 4.074 0 1 JIAF COc1cc(/C=C/C(=O)C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)Nc2ccccc2)ccc1O 118094584 XOWCANZIJBUHCZ-WFYKWJGLSA-N 487.508 4.235 0 1 JIAF CCN1CCC(C(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 168467285 OHBXUXJDWBWHOB-CZYKHXBRSA-N 486.454 4.064 0 1 JIAF Cc1c(Cl)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C3CCOCC3)nn12 218674437 JVGBSVVQECWJJL-UHFFFAOYSA-N 483.926 4.038 0 1 JIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 225980080 IINLTCRAWJXNKT-UHFFFAOYSA-N 471.479 4.468 0 1 JIAF COc1cc(CCC(=O)N[C@H](CN2CC[C@@](C)(c3cccc(O)c3)[C@H](C)C2)C(C)C)ccc1O 253639292 WMAMQHJMRPSXOU-ZQSLEGLSSA-N 468.638 4.480 0 1 JIAF COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1F 299820543 HPWNVZPAOQNUGN-DEOSSOPVSA-N 456.395 4.065 0 1 JIAF O=c1ccc2ccc(OCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1 299865491 UAPFPZISLYDWMP-UHFFFAOYSA-N 498.627 4.329 0 1 JIAF CC(C)COc1cc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2cc1Br 586932038 SYZINLMEEKJZQB-UHFFFAOYSA-N 482.400 4.190 0 1 JIAF CCOc1cc(/C=C\c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc(Br)c1OC 586977226 ZTLAPJHVMNOAHD-DAXSKMNVSA-N 453.314 4.150 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cccc(I)c2[nH]1 587183597 FFOWDXRUXKWXBQ-LBPRGKRZSA-N 489.098 4.015 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1)OCc1ccccc1 587201756 CCWSRWQKRSYGKW-JOCHJYFZSA-N 485.500 4.246 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587230428 JCNACZGUXMZFKE-RBUKOAKNSA-N 491.013 4.054 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(C=C(C(=O)O)Oc3c1c(OC)c1ccoc1c3OC)CC2=O 587476366 BSLMWNSYZYZHAS-RUZDIDTESA-N 466.442 4.330 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(c1nccc(C(F)(F)F)n1)CC2 587556504 ORTYENKZBAHQHS-GOSISDBHSA-N 457.408 4.202 0 1 JIAF COC(=O)c1noc(C)c1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585322 DFUBQKJAEXUXEY-HFZDXXHNSA-N 457.438 4.381 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1ccc(Cl)cc12 587697127 LYFMNTDRFPLLQM-SBKAZYGRSA-N 451.723 4.438 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802242 QOIAUOFQUMFYDF-LFVRLGFBSA-N 478.358 4.287 0 1 JIAF COc1ccc([C@]2(c3ncccc3C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1OC 962644468 RDYMCGVVRDUUOL-FQLXRVMXSA-N 483.568 4.346 0 1 JIAF Cc1c2c(nn1C)[C@](c1ccc(Cl)cc1)(c1ccc(Br)cc1)N[C@H](C(=O)O)C2 962713016 OXMVMHNPAXFWBW-GHTZIAJQSA-N 460.759 4.035 0 1 JIAF COc1ccc([C@]2(c3cc(C)ccn3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c(OC)c1 962769326 RXXPPGYRHLDKSH-GBXCKJPGSA-N 456.464 4.345 0 1 JIAF COc1cc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc1OC(F)F 963155446 YKKXORFJTLUGJJ-SWLSCSKDSA-N 456.467 4.089 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@@]23c2cccc(Br)c2CCN3C)N1C(=O)OC(C)(C)C 963289427 MQKJZCCVRXCVDZ-FWNSJRBFSA-N 479.415 4.093 0 1 JIAF CCOC(=O)CCCCC[C@]1(c2cc(OC)ccc2OC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963525494 NEFPGVKVPRVSCB-KDYSTLNUSA-N 485.577 4.074 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(c1ccc(F)cn1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963732416 SMMGLRHJOKUHND-HHHXNRCGSA-N 473.504 4.250 0 1 JIAF O=C(Nc1cccc(CCCNC[C@@H](O)c2ccc(O)c3nc(O)ccc23)c1)c1ccccc1 1857582460 XPOVXULVGYKMGB-XMMPIXPASA-N 457.530 4.154 0 1 JIAF CCn1ccc(=NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)[nH]1 1857609999 UVXGKVBBQZUHCX-UHFFFAOYSA-N 465.557 4.231 0 1 JIAF COc1cc(C2=NOC[C@@H]3[C@H](Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1 1911573486 HHWLETTXTIXYBO-FGZHOGPDSA-N 454.477 4.071 0 1 JIAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1CC1=NCCc2cc(F)ccc21 2356298906 JHISZXWMBPLVFV-WBVHZDCISA-N 478.973 4.016 0 1 JIAF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@H](OC(=O)C=C(C)C)C[C@@H]2OC(C)=O 2356589981 ZOAGTJVVEQNBQS-RTWAWAEBSA-N 473.522 4.003 0 1 JIAF C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(CO)C[C@H](O)[C@]3(C)CC[C@]21C 2356718816 HFGFIRVGLTVCJV-ZLOFAEDYSA-N 490.725 4.055 0 1 JIAF CCc1nc2ccc(C(=O)NCc3ccc(OC)cc3)cn2c1N(C)C(=O)Cc1ccccc1 61929496 AZOOAPRRWJVNKO-UHFFFAOYSA-N 456.546 4.041 0 3 JIAF COc1ccc(CCN[C@@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1OC 771346 RGJZXULGOLVCHI-IFMALSPDSA-N 468.594 4.047 0 1 JIAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1OC 4206290 KVZOUGYTRZRFAH-QSFXBCCZSA-N 481.774 4.090 0 1 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1cn(C)c2ccccc12 20154126 BJPLKBJFLQCIMF-URLMMPGGSA-N 492.623 4.433 0 1 JIAF COc1ccccc1Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1 28389326 XZWDSCQQUPURDV-UHFFFAOYSA-N 453.442 4.176 0 1 JIAF Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@@H](N)C(C)C)c(C)c34)ccc2[nH]1 29134381 VZHIANMMOJDSFV-SZNDQCEHSA-N 469.517 4.053 0 1 JIAF COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CCO)c1 29315460 ZPWXQORYIQFGQB-KKUQBAQOSA-N 490.556 4.152 0 1 JIAF O[C@H](COc1ccccc1)CN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1 29563556 OYFRNQIVLIRDSN-DEOSSOPVSA-N 456.590 4.401 0 1 JIAF O=C(C[C@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 49055330 VJOZJBFMGBVMBJ-TYFFLDAKSA-N 468.981 4.493 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc(F)cc1 82139925 UCIZOZXRFZFHLV-UHFFFAOYSA-N 458.578 4.034 0 1 JIAF COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1cn(C)nc1C 84617787 YKRJUNOOAMJFCU-UHFFFAOYSA-N 462.506 4.276 0 1 JIAF Cc1ccccc1C1C[C@@H]2CC[C@@H](C1)N2C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 100804063 UXJLFDVGMYBSCE-AOJNWGRGSA-N 472.633 4.178 0 1 JIAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(Nc4ccccc4)nc3n2)cc1CO 139009412 YIFSZYLQOCJFSK-KRWDZBQOSA-N 457.534 4.161 0 1 JIAF Cc1c(-c2nsc(N(C)C)n2)sc(NC(=O)C2=C(C(=O)O)CCC2)c1-c1nc(C2CC2)no1 147021299 SMBQBVSDPIIMKF-UHFFFAOYSA-N 486.579 4.072 0 1 JIAF CCOc1ccccc1C(=O)Nc1cccnc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1 199854133 FRUFALLSBQQWOU-UHFFFAOYSA-N 493.463 4.278 0 1 JIAF N#Cc1ccc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220242019 PNCBVNNBMBPCRL-UHFFFAOYSA-N 466.466 4.365 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)CC1 586952801 NYCJIFDYSBCZIO-UHFFFAOYSA-N 454.312 4.263 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)C[C@H](C)O1 586969518 LOKDIYXMSKOKQY-GJZGRUSLSA-N 474.590 4.297 0 1 JIAF Cc1c(-c2nc3c(I)cnc(Cl)c3[nH]2)nnn1Cc1ccc(Cl)cc1 587073312 FZBUKLIWDGFGLM-UHFFFAOYSA-N 485.116 4.485 0 1 JIAF COC(=O)c1ccnc2[nH]c(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)nc12 587088607 PXPLCLDQOHDBAR-IVBXAVHNSA-N 488.375 4.146 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc4c(O)cccc4C1=O)[C@@H](C2)C3=O 587452989 MULGOZSKMXUICQ-ZRPJRLDVSA-N 484.504 4.499 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCN(C(=O)OCc1ccccc1)C[C@H]2F 587569034 JTNWAAZHONOKFB-UFPGJGBJSA-N 463.461 4.473 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594091 KXHHSNHTSHGCAR-XAFTZAFASA-N 495.528 4.054 0 1 JIAF Cc1ccc(S(=O)(=O)n2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cc1 587609287 UXJWBVMUHAFFQX-DHLKQENFSA-N 461.495 4.442 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cnc3c2OCCO3)N1 587677669 AWRQDZWRIFJTSJ-VXJOIVPMSA-N 458.125 4.141 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](NC(=O)C(F)(F)F)c3ccccc32)N1 587709845 OHNNTEKBFQPQJB-ABCOOTEDSA-N 457.265 4.489 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587762725 ZVORKCRKWLOQJO-MCMMXHMISA-N 458.331 4.339 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587767954 ZGTQNIJDIRNCPR-YTEVENLXSA-N 474.330 4.169 0 1 JIAF CCOC(=O)CCC[C@@]1(c2ccccc2OC)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707671 XYBWTWPHXPUWPS-CVDCTZTESA-N 483.458 4.429 0 1 JIAF C[C@@]1(c2cc(I)ccc2F)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713032 NQCBSCPNSLEEHF-DOTOQJQBSA-N 497.201 4.451 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2cccc(CN3CCC3)c2)(c2cc(F)c(F)c(F)c2)N1 962900472 QZTBNZGJFIVUIK-NVQXNPDNSA-N 470.466 4.340 0 1 JIAF COc1cc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc1OC(F)F 963155448 YKKXORFJTLUGJJ-WFASDCNBSA-N 456.467 4.089 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H]([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)COC1(C)C 963188281 WAZUTOIFPCTWMB-IOASZLSFSA-N 478.895 4.371 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2cc(-c3ccccc3Br)no2)N1 963237241 XBFOVRZKLKLQTB-CTNGQTDRSA-N 450.292 4.341 0 1 JIAF C[C@@]1([C@@H]2CCC(=O)O2)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963587886 YKJVFCUTSYAAHI-OFVILXPXSA-N 497.473 4.279 0 1 JIAF O=C(Nc1ccc(OC(F)(F)C(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1 1772590224 BFAAGEJBCLBMNJ-QGZVFWFLSA-N 494.420 4.343 0 1 JIAF C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)SC[C@H]1c1ccccc1 1857562911 BCDWEYSMCDBNJS-GAJHUEQPSA-N 469.517 4.444 0 1 JIAF C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1 1857640806 NYICKBDGGNYVTC-HJPURHCSSA-N 466.488 4.004 0 1 JIAF NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1 1857761519 CDVPARPTSXWSQA-UHFFFAOYSA-N 478.401 4.286 0 1 JIAF CO[C@@]12C[C@H](C)CN[C@@H]1C[C@@H]1[C@@H](C[C@@]3(C)[C@]4(O)CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]13C)O2 2356540778 KGTLJOKKSNELQD-HPFRNDPKSA-N 460.703 4.217 0 1 JIAF CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)o1)N(C)C 2651004 GMLGHRMUFHMIFQ-SFHVURJKSA-N 469.567 4.074 0 3 JIAF Cc1ccccc1Cn1ccc(NC(=O)C2=CNN3C2=N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)n1 100554220 CXFSGNIURQQABL-LEWJYISDSA-N 480.494 4.357 0 3 JIAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC 774946 CVNYPAIQKGXOQB-QZTJIDSGSA-N 470.497 4.207 0 1 JIAF O=C(O)CCc1cc(Cc2cccnc2)cc2c1CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 3828513 SDULRISASIOYQB-JOCHJYFZSA-N 485.005 4.179 0 1 JIAF COc1ccc(-c2ccc3c(n2)CCCN3C[C@@H](O)CN2CCCc3nc(C)c(C)cc32)cc1 8582439 WTTDZBWUFFBFJV-JOCHJYFZSA-N 458.606 4.335 0 1 JIAF COCCN(CCOC)c1nc(C)nc2c1nc(C)n2-c1ccc(C(C)C)cc1Br 13794876 HBPNUOLAWVLTMP-UHFFFAOYSA-N 476.419 4.417 0 1 JIAF CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 15955487 RLYUXZZQOXKUOM-GOSISDBHSA-N 459.564 4.319 0 1 JIAF biogenic Cc1ccc(Cl)c(O[C@@H](C(C)C)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28333202 BOWNRQWYUOTCCD-VWNXMTODSA-N 458.002 4.393 0 1 JIAF CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC 28375719 HQKXUVXGDNWPRO-UHFFFAOYSA-N 452.477 4.430 0 1 JIAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ncccc12)N1CCCCC1 35065160 KUMMDLYQUDTJKK-UHFFFAOYSA-N 474.380 4.424 0 1 JIAF O=C(c1ccccc1C(F)(F)F)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1 40894725 HTFHTKNLGFVJTQ-UHFFFAOYSA-N 472.511 4.290 0 1 JIAF COc1cc(C(=O)c2c(N)sc3c2CCN(C(=O)OCc2ccccc2)C3)cc(OC)c1OC 40954672 MWLYDGLECFVMIT-UHFFFAOYSA-N 482.558 4.282 0 1 JIAF Nc1nccc2cc(N[C@@H]3C(=O)NCc4cccc(c4)NC(=O)OCCc4ccc3cc4)ccc12 43169699 AHEIEXXGHCSZMY-DEOSSOPVSA-N 467.529 4.391 0 1 JIAF CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ncccc3C)c2)o1)C1CCCCC1 58590442 OXUKYMIWWZCKSD-RUZDIDTESA-N 488.588 4.005 0 1 JIAF COc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 73168208 JPHXXILSGYTBHJ-XMMPIXPASA-N 492.591 4.212 0 1 JIAF O=C(N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1)N1CCCC[C@H]1CO 73277497 PETIOPIGUYFRJV-FXAWDEMLSA-N 450.366 4.145 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82216656 FDOIDPZVHSFIMQ-IXDOHACOSA-N 456.587 4.180 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)O3)cc1 95709170 HDHDQWSYNKLKMR-YPCDYVTLSA-N 487.600 4.049 0 1 JIAF C/C=C/c1cccc(-c2nc(C(=O)NC3Cc4ccccc4C3)cc3c2[C@H](CCO)N(C(C)=O)C3)c1 95864756 SSISIKUXCOPZFO-JPZXBHSGSA-N 481.596 4.465 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)Nc3ccccc3)CC[C@H]21 95889023 LGTVWWUHSFRGEQ-QQKQFIJSSA-N 491.588 4.225 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4ccccn4)c31)[C@H]1CC[C@H](C2)N1 100633165 AZVNHRZEAQFANQ-VGOFRKELSA-N 459.571 4.334 0 1 JIAF COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H]3C[C@@H](C)C[C@@]45[C@@H]2CCCN4CCC[C@H]35)cc1OC 137016038 YXTDBFCJIWOCAS-YQZXNNIUSA-N 497.632 4.481 0 1 JIAF CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3ccc(CN4CCN(C)CC4)cc3)n2)C(=O)OC1(C)C 142086953 KWMMPMXUWBFWCS-CVDCTZTESA-N 466.630 4.157 0 1 JIAF Cc1cccc(Cl)c1CN1C[C@H](C)[C@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCC3)CC2)C1 145881313 QQFJWVDGLRZHFD-CCLHPLFOSA-N 488.072 4.252 0 1 JIAF CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 169329977 APVJVVBLIUCWRK-UHFFFAOYSA-N 482.625 4.470 0 1 JIAF CN(C)C1CCN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nc2)CC1 201255352 ZHAMHRWSEZNJGN-UHFFFAOYSA-N 472.597 4.057 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C 253916063 UWNQSONNONTGTF-ARCNXWPHSA-N 486.605 4.336 0 1 JIAF COC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@]21c1ccc(OC)cc1 299813758 VDWGQTJVRLIABS-HTFRYZPTSA-N 474.509 4.386 0 1 JIAF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(OC)c(OC)c1Cl)[C@@H]23 299833813 ITOYSIQOWLGMGR-FIXDAVPBSA-N 465.034 4.375 0 1 JIAF COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3cc(C)cc(C)c23)n1 473117317 YOKAIFYQMGVHJX-UHFFFAOYSA-N 467.323 4.419 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C)cc(C)c3[nH]2)cc1 586952432 FXXHDALNNMUXNU-IBGZPJMESA-N 458.584 4.032 0 1 JIAF O=C(O)c1cc(F)cc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586956476 LFKHUEXGBIRBSE-UHFFFAOYSA-N 471.897 4.472 0 1 JIAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 586980405 XMASGDHFUTZJTG-UHFFFAOYSA-N 484.100 4.186 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(CN5CCOCC5)ccc4[nH]3)cc2)c1C(F)(F)F 587115444 UMLRQRZMZQUKQD-UHFFFAOYSA-N 499.493 4.443 0 1 JIAF Cc1cc(Br)c2[nH]c([C@H](N)Cc3ccc(I)cc3)nc2c1 587183256 BVTZJGOOGHTOPQ-CYBMUJFWSA-N 456.125 4.481 0 1 JIAF Cc1cccc(C(=O)[C@@]2(c3ccc4ncnn4c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587346752 NBDHZINZXKFZIL-LSYYVWMOSA-N 494.482 4.415 0 1 JIAF COCCCNc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587378789 WOALMZLFOSGSOF-HYBUGGRVSA-N 456.539 5.019 0 1 JIAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)c1ccc2c(O)nc(O)nc2n1 587561321 PROOLHIOBAWUJK-SSQPAELYSA-N 453.583 4.027 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589716 QGHLZSRHXLWKHT-NVQXNPDNSA-N 459.454 4.302 0 1 JIAF CCOC(=O)Cc1c(CCC(=O)c2ccc(Br)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587648521 GHUIDBYGQQPUDX-UHFFFAOYSA-N 492.391 4.255 0 1 JIAF COC(=O)c1cc(Br)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)[nH]1 587683877 XQABHKUROIMZJA-CQLKUDPESA-N 460.141 4.263 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)Oc3ccc(Br)cc32)N1 587684408 PMYACMMLXDBERP-YYSFKGJASA-N 455.121 4.438 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)o2)cc1 587837986 APQZDQMEUZAHHR-LAJNKCICSA-N 479.371 4.380 0 1 JIAF O=C1Nc2nc(Nc3ccccc3)nc(On3nnc4ccccc43)c2C[C@@H]1c1ccc(F)cc1 653918662 YWVUEFLSLSENHD-GOSISDBHSA-N 467.464 4.225 0 1 JIAF COc1cccc2cc3c(nc12)[C@@](CC(C)C)(c1c[nH]c(C(=O)NCCCn2ccnc2)c1)NCC3 963044867 DYSBYJNYMKGWAL-MUUNZHRXSA-N 486.620 4.024 0 1 JIAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@@]12NCCc1cnc3c(OC)cccc3c12 963054522 HTBIPGQOCXXPSG-XMMPIXPASA-N 452.457 4.107 0 1 JIAF CCC(=O)[C@H](CCC(=O)OC)[C@@]1(CC)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963185554 RNYWUBSLEFCZOY-SLSDUTBNSA-N 463.880 4.112 0 1 JIAF O=C(O)c1ccc2c(c1Cl)[C@@]1(N[C@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccccc1C2=O 963231520 MUEOBLKYBYIYTC-KDYSTLNUSA-N 484.895 4.022 0 1 JIAF Cc1c(O)ccc2c1[C@@](c1cccc(CN3CC=CC3)c1)(c1cc(F)c(F)c(F)c1)N[C@H](C(=O)O)C2 963522610 FRQLSPABMOCGDY-NEKDWFFYSA-N 494.513 4.381 0 1 JIAF O=C(NCCCN1CCOCC1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772636429 NTXPRFSWKKXNTL-ZRDIBKRKSA-N 482.588 4.324 0 1 JIAF Cc1ccccc1/C(=C1/C(=O)Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc21)c1ncc[nH]1 1857630126 BGGZUDGHKHYUKJ-YSBOMUIGSA-N 464.525 4.093 0 1 JIAF O=C(NCc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1857631498 ALSNPWCDLOTFPV-HXUWFJFHSA-N 471.340 4.288 0 1 JIAF CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(S(=O)(=O)CCCC(=O)O)c(F)c3)c2)C1 1857651206 TVRALPLOAOPZHZ-JOCQHMNTSA-N 476.444 4.105 0 1 JIAF CCCCN=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)Nc1ccccc1 2356322382 XTDRFVZVOBXRFH-SZGOAXHRSA-N 471.667 4.221 0 1 JIAF COc1ccc(OC)c(-n2cc(C(=O)N(C)C[C@H]3CCCN4CCCC[C@H]34)c3ccccc3c2=O)c1 2356407866 NHNHWGRMXOCXGN-CJFMBICVSA-N 489.616 4.344 0 1 JIAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@]1(C)CCS(=O)(=O)C1 2356414693 NYPCRFHMHFKWCV-FFHOAYQKSA-N 469.688 4.113 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045283 FXHPYCWARSRSTE-RJWMVNQGSA-N 495.982 4.357 0 1 JIAF COc1cc(C(=O)N(C)C)cc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1OC 13474035 QBGZYGXKPBWKKM-UHFFFAOYSA-N 486.475 4.256 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccsc3)s2)cc1N1C[C@H](C)N[C@H](C)C1 35998638 BVKNDVFYWUCVFR-GASCZTMLSA-N 463.650 4.473 0 1 JIAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cc(Cl)cs3)cc2[nH]1 38217705 ADMJOUDOEHXHLM-SFDCACGMSA-N 482.949 4.288 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccccc3)cc2)cc1F 45336801 JJHJBMPJYNWNNQ-UHFFFAOYSA-N 467.610 4.157 0 1 JIAF CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2ccc(C(F)(F)F)cn2)c(=O)c1 71294402 HCUPYDBBLCRYPK-SFHVURJKSA-N 485.528 4.204 0 1 JIAF CCCCCC(=O)N1C[C@@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1 72137993 WUVJMDPTQLSJTN-SDHSZQHLSA-N 476.577 4.091 0 1 JIAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC 82143253 HJGJGSDFIMBADP-DNVCBOLYSA-N 454.571 4.300 0 1 JIAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 82172379 SXFXMAWBMOJUMX-HSZRJFAPSA-N 498.620 4.164 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198365 DIGAFCZDKITFLP-VFLYQCHHSA-N 492.660 4.329 0 1 JIAF CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(C(=O)Nc3ccnnc3)cccc2C1=O 95665562 IGIURZHMHQZHAX-OAQYLSRUSA-N 493.995 4.126 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919736 CBUDWRGEUSIPLO-TZEJUXORSA-N 489.697 4.469 0 1 JIAF C/C=C(\C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937013 DXUFRIYNOOTWEO-KOHYEQIASA-N 476.698 4.116 0 1 JIAF endogenous,in-man NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1ccc(-c2cc3ccccc3o2)cc1 143778984 RMYDADGWCAXZGR-VAWYXSNFSA-N 472.519 4.299 0 1 JIAF O=C(Nc1cc(C2CN(C3CCC3)C2)nn1-c1ccc(C2CC2)cc1F)c1cnn2cccnc12 145859850 OPMIVRFIXVCXJC-UHFFFAOYSA-N 471.540 4.136 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](c1cccc(F)c1)C2 169344233 HWZSDECUKARGIQ-RFUYNDQBSA-N 466.460 4.197 0 1 JIAF CCCCOC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 169698285 CUAKYKHPAIICGY-UHFFFAOYSA-N 474.612 4.485 0 1 JIAF CC(C)Oc1ccc(Nc2nc(=O)c(N3CCOCC3)cn2Cc2ccc(Cl)cc2)cc1F 204092378 MZFUPTIDCXAEQV-UHFFFAOYSA-N 472.948 4.452 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3cccc(Cl)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1 216887159 LJWZDMYZHCYQGJ-ZENOOKHLSA-N 467.929 4.105 0 1 JIAF CCOC(=O)[C@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218543865 QVDOPTQGMJOWQZ-LJQANCHMSA-N 478.858 4.242 0 1 JIAF C[C@@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 220533726 XUSLPMBGYMTYIP-QFYYESIMSA-N 499.774 4.421 0 1 JIAF COc1ccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)nc1 225967939 VNYFFMBPDLEXAC-NSHDSACASA-N 451.836 4.103 0 1 JIAF CC(=O)O[C@H]1c2c(cc3occc3c2C)[C@@]2(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]2(O)[C@H]1OC(C)=O 238785787 JEQXSBQFTLPLPR-UYJNAKFGSA-N 472.534 4.031 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C3(c4ccc(O)cc4)CC3)nc12 586898395 KCYXSOCOJRQXRL-UHFFFAOYSA-N 492.518 4.320 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(Cl)ncnc5[nH]4)c3c2)cc1 586950179 BMBKOBJOHCMVCN-UHFFFAOYSA-N 496.936 4.127 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3c(Br)ccnc3[nH]2)[C@H]1c1ccccc1Cl 587062619 YLIZZQBXBGLJFU-SCLBCKFNSA-N 463.763 4.468 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2c3c(nc4cccc5c4c3-c3ccccc3C5=O)C[C@@H]2[C@H]1C(=O)O 587104789 ITQQFJTULBVXMM-QQMNAOGKSA-N 456.498 4.406 0 1 JIAF COc1ccc(Cc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c(F)c1 587149040 OJFRAYBWNCPHFC-UHFFFAOYSA-N 487.579 4.301 0 1 JIAF Fc1cccc(Cn2nnc(-c3nc4cccc(I)c4[nH]3)c2Cl)c1 587160363 BREUNLDQTPIGQR-UHFFFAOYSA-N 453.646 4.267 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2nc(C)c(Br)cc2[nH]1 587180962 KIZHPPZWKPXXIG-SSDOTTSWSA-N 460.117 4.468 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2c(Cl)cc(C(=O)OC)cc2[nH]1 587181555 UZVIUGIDDDQHJS-QMMMGPOBSA-N 458.687 4.442 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)N3CCCCC3)c(OC)c1)CC2=O 587473881 COGCULFYVYTFNT-QHCPKHFHSA-N 453.535 4.451 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587543752 JCHZPYXIZOAAHV-CWLBHXMUSA-N 484.350 4.304 0 1 JIAF C[C@@H]1CN(c2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)S(=O)(=O)C1 587613637 OJNQCBWELCBGPC-XJDRPFMISA-N 465.527 4.055 0 1 JIAF CCOc1ccc(-c2nn(-c3ncc(Br)cn3)c(=O)c3ccccc23)cc1OCC 587668497 MWUOARBBHZPXTK-UHFFFAOYSA-N 467.323 4.403 0 1 JIAF COC(=O)[C@]1(CC(=O)c2c(F)cccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587722599 TXEWITFQIWTXFA-WVDJIFEKSA-N 456.258 4.042 0 1 JIAF CCOC(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587836362 TUBQXULUQXWDHE-LAJNKCICSA-N 450.304 4.048 0 1 JIAF CNc1nc(N)c([C@@]2(c3ccc(C)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587853388 QOJIDZYMCCZKEO-QKVFXAPYSA-N 461.404 4.803 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(I)c1 587867467 FKMIORWRDXKUMH-UHFFFAOYSA-N 473.192 4.266 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@H]1C(F)F 1772585723 NTJUSWRVFLTWST-KRWDZBQOSA-N 452.383 4.120 0 1 JIAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccc(F)cc3)CC2)c1 2356651261 GXSHEEJFIUJHCN-DNRQZRRGSA-N 497.684 4.202 0 1 JIAF COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccccc4)o3)C[C@@H]2C(C)C)CC1 2356843551 NNAQBRGGUUBKGK-CCDWMCETSA-N 452.643 4.398 0 1 JIAF CCOC(=O)/C=C(/OCC)[C@@H]1C(C(=O)c2ccc(Cl)cc2)[C@H]1/C(=C\C(=O)OCC)OCC 5850015 ACUAXXWAUOZMQY-MDBDYUHZSA-N 464.942 4.352 0 1 JIAF O=C(O)c1ccc2c(c1)OCc1ccccc1[C@H]2SCCNS(=O)(=O)c1ccccc1 13726974 UCRKYRWLLIZCCF-JOCHJYFZSA-N 455.557 4.078 0 1 JIAF Fc1ccc([C@@H]2C[C@H](N3CCN(CCN4CCCN=C4S)CC3)c3cc(F)ccc32)cc1 26379137 ORMXDSNFIZOXNW-UPVQGACJSA-N 456.606 4.151 0 1 JIAF O=C(Cc1ccccc1)NCC(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 26573774 DYBFRICXIWEKTC-HSZRJFAPSA-N 480.511 4.087 0 1 JIAF O=C(NC1CCCC1)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1 28704872 XAASSDOYSXETOS-UHFFFAOYSA-N 490.526 4.255 0 1 JIAF O=c1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1 36222904 REHATZSDMAYYGC-LZYPDUGYSA-N 464.445 4.494 0 1 JIAF COc1ccc(OC)c(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c1 49036834 OTIGFJAQRHBZDW-UHFFFAOYSA-N 482.533 4.180 0 1 JIAF Brc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 62225102 ZSCVGTSJQUZNJI-QHCPKHFHSA-N 481.442 4.134 0 1 JIAF CCOc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3cccc(Cl)c3)c2C)cc1 72181691 LUVICFGBNADBEB-JOCHJYFZSA-N 458.002 4.472 0 1 JIAF Cc1ccc(F)cc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73196385 XBNKECOROHQBKB-AATRIKPKSA-N 450.493 4.293 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCc1ccccc1N 82213722 OZPYWNPWQQUUPW-SMTHPGPESA-N 463.622 4.335 0 1 JIAF COc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@H](c2ccc(C)cc2)C1 95583533 GAQOPPHCOUGVAR-QFIPXVFZSA-N 489.553 4.113 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95687296 KMNVMWYFKSTSRQ-YPCDYVTLSA-N 481.637 4.431 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1 95701110 JOIZGMIMTXHCGU-MHPIHPPYSA-N 497.611 4.147 0 1 JIAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccccc2)O3)cc1 95702967 HOICHXXLPOYXSK-ISCCLHIJSA-N 489.616 4.109 0 1 JIAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccc6c(c5)OCO6)CCCCN4[C@H]3CO)cc2)c1 95874942 BFUNZCQAGFJDLS-ALTZYDRJSA-N 484.596 4.456 0 1 JIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)N(C)C(C)(C)C 103216110 LOCJINCZWHKPOM-FOCLMDBBSA-N 468.594 4.318 0 1 JIAF CCCN(CC1[C@@H]2COC[C@@H]12)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 116667516 PQNJSDAXWWLRJQ-ROUUACIJSA-N 487.622 4.344 0 1 JIAF C/C(=C\c1coc(C)n1)[C@@H]1C/C=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 138089537 RINOSSPYIGLHTK-NWKUCFEPSA-N 461.599 4.408 0 1 JIAF CC(C)n1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cc(F)ccc21 144594898 FBTRRAKYMGQLAD-UHFFFAOYSA-N 466.513 4.446 0 1 JIAF O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O 169312688 ZMCIDQXTPIMGHC-UHFFFAOYSA-N 481.596 4.397 0 1 JIAF O=C(O)C[C@@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(OC(F)(F)F)cc1 299818575 ADHOGOCWYMYMBV-LJQANCHMSA-N 465.472 4.383 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299874487 BLUWVZBENGBKET-QQKQFIJSSA-N 463.578 4.085 0 1 JIAF O=S(=O)(/C=C\c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)c1ccccc1 586924675 SVTSHBOVOXIDGF-SEYXRHQNSA-N 473.963 4.462 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586999488 CLUSICWREVXANM-UHFFFAOYSA-N 491.214 4.343 0 1 JIAF O=C(c1ccc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c2c1)N1CCN(CCO)CC1 587128006 FGHOGGBIMACHIQ-UHFFFAOYSA-N 483.544 4.041 0 1 JIAF O=S(=O)(Nc1ccsc1-c1nc2ccc(Br)nc2[nH]1)c1ccc(F)cc1 587169795 AHKYRLGRJZWALJ-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF CCOC(=O)c1nocc1[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343481 CIFKKPIHSNLXIU-GJZUVCINSA-N 474.444 4.394 0 1 JIAF COC(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587359930 SXEXOPHNIHERQC-ZCYQVOJMSA-N 450.418 4.078 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(I)ccnc1F 587568219 GSBAADSOLIKNRU-QAPCUYQASA-N 463.202 4.234 0 1 JIAF Cc1ccc2c(c1Br)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587687581 VKRVKANAXWYQCX-YYSFKGJASA-N 454.137 4.389 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587696218 DODHNADXOWWXAV-GIPWTMENSA-N 454.723 4.152 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(I)ccnc2N(C)C)N1 587738311 MSDZQHGZKDHREM-XXFAHNHDSA-N 490.158 4.277 0 1 JIAF COc1cc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587808849 QYDMYNDQFKREOK-YTEVENLXSA-N 482.346 4.257 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(S(=O)(=O)N3CCCCC3)c2)N1 587840656 MFMXIUJRYJJPSM-SPLOXXLWSA-N 467.404 4.386 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc2c(c1)NC1=CCCN1C2=O 587863400 IGNKRJOEUBHZJV-UHFFFAOYSA-N 454.408 4.379 0 1 JIAF COc1cccc([C@]2(CCCC3OCC(C)(C)CO3)NCCc3ccc(C(=O)N(C)C)cc32)c1OC 962927576 RWDFJYHCTGVKQN-LJAQVGFWSA-N 496.648 4.364 0 1 JIAF CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3cccnc3c2)cc1 1772638030 IVWAWJHDRYEWDN-UHFFFAOYSA-N 476.583 4.187 0 1 JIAF CCCS[C@@H]1C[C@@H](c2ccc(OC)c(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857576368 GNWSNOYDXWUQJC-ZRCGQRJVSA-N 493.647 4.361 0 1 JIAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OCC1(F)CNC1 1911571357 LBPLUUDMTWXBMU-UHFFFAOYSA-N 473.957 4.264 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H](C)OC(C)=O)CC[C@@]32O)C1 2356564461 PQTNFMSSDUEONC-SMZQXWQNSA-N 476.610 4.105 0 1 JIAF CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCC1 2356580040 KAZXLFVXZATPTP-FDTBCVNKSA-N 498.627 4.228 0 1 JIAF O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(Cc3cccc(C(F)(F)F)c3)C2=O)o1 205216033 QECOJWKLEQJYJX-UHFFFAOYSA-N 480.393 4.344 0 3 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1F 768388 ONROCDRDFZYSNE-REWPJTCUSA-N 479.577 4.059 0 1 JIAF Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1 3796074 OCGNQQOEEKCTPC-HHHXNRCGSA-N 495.583 4.481 0 1 JIAF C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccc4)CC3)c1)c1ccccc1O2 4057399 NICKNBVVZDCGBA-CUBQBAPOSA-N 468.557 4.419 0 1 JIAF O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1 13488146 HZZNMPXFJNNTDT-DEOSSOPVSA-N 475.566 4.028 0 1 JIAF O[C@H](COc1ccccc1[C@@H](O)CCc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1 13529044 NMNPPYXDZREMDV-BDYUSTAISA-N 464.581 4.054 0 1 JIAF CC(=O)Nc1ccc(CN(C)C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 13802485 LRNNTEHAIWGXNI-UHFFFAOYSA-N 485.636 4.236 0 1 JIAF CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CCN(CC)CC3)c(CC)c2n1 14955607 NYWJLHDQEMYKGW-UHFFFAOYSA-N 466.586 4.195 0 1 JIAF CCC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 27759000 HNHMOAQGJVBTST-FCHUYYIVSA-N 462.999 4.412 0 1 JIAF COc1ccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1 28458028 PPUDNFXJSZDKQT-UHFFFAOYSA-N 458.558 4.414 0 1 JIAF CN(c1cc(Br)cn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 29128920 XFIGJGXIKVKUNO-UHFFFAOYSA-N 485.743 4.119 0 1 JIAF CC(C)C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1 45320131 YNWHHFASVBQOBN-XZOQPEGZSA-N 470.577 4.428 0 1 JIAF C[C@H](CCCCNC(=O)CN(C)C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49803741 ODNKXBIDTHAPLI-YIIWNSFGSA-N 460.703 4.446 0 1 JIAF CC(C)c1ccc(S(=O)(=O)NC2CCN([C@@H](c3cnccn3)c3ccc(F)cc3F)CC2)cc1 72185354 UBYSMSSXQXYCNA-RUZDIDTESA-N 486.588 4.411 0 1 JIAF O=C1CCCN1CCCn1c(CCc2ccccc2)nc2c(NCCc3cccc(F)c3)ncnc21 82181820 IUWYCTBMWQTTND-UHFFFAOYSA-N 486.595 4.418 0 1 JIAF C/C=C/C(=O)OCc1cc(OC)c2c(c1-c1c(COC(=O)/C=C/C)cc(OC)c3c1OCO3)OCO2 84741018 HIRWEODSLCLBSO-KQQUZDAGSA-N 498.484 4.067 0 1 JIAF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(OC(F)(F)F)cc2)[nH]1)C(C)C 95603899 BDGONBDTLCSAGB-IRXDYDNUSA-N 454.449 4.019 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CC2CCCC2)C[C@@H]1C 95688725 AMXKABWGEBMLDF-OSWQYVSFSA-N 471.642 4.031 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95702032 LQRKOFBSTLXPSB-MVYHEMRASA-N 495.570 4.379 0 1 JIAF O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95873618 PMMZXIZMKPITAD-ORRLIDJDSA-N 467.613 4.246 0 1 JIAF O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873875 UUKGUSUARHZAIY-NXCFDTQHSA-N 460.553 4.344 0 1 JIAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(Cl)sc3N2)c(O)c2ccccc21 101847271 RGCVUWVLDCTLSX-UHFFFAOYSA-N 451.957 4.029 0 1 JIAF C[C@@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccsc1CNc1nccs1 103298607 SLHDMWHOUUDLPH-SNVBAGLBSA-N 454.986 4.006 0 1 JIAF CC(C)c1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Br)n[nH]1 138756915 YDLIJDUBYXAMKJ-UHFFFAOYSA-N 458.364 4.409 0 1 JIAF CN(C)c1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 139571147 QGYZRUCKHAIXAQ-UHFFFAOYSA-N 455.444 4.208 0 1 JIAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3nc4ccccc4n3C)[nH]c12 205652736 PVHPLBBNFCWDLK-UHFFFAOYSA-N 491.559 4.227 0 1 JIAF COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(C)C)cc2)cc1F 299820171 HJIPZXNGWNKTIQ-HHHXNRCGSA-N 460.505 4.434 0 1 JIAF COc1cccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2C(C)C)c1 299880170 LUWHUJBHWCIFSD-IYARVYRRSA-N 463.582 4.391 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299885620 VSYHBIIJQAWIGQ-BKMALILDSA-N 477.558 4.046 0 1 JIAF O=S(=O)(c1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c1)C(F)(F)F 587029789 UHHZMZDSQPIRDN-UHFFFAOYSA-N 463.466 4.378 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 587141546 SNPIRBYKKRTYKX-IBGZPJMESA-N 466.966 4.123 0 1 JIAF CCOC(=O)C[C@H](C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)OCC 587344378 CDNZQZCDMUWFQZ-XJDRPFMISA-N 458.482 4.172 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587760195 JNFMKVBELCEMTD-WPSPYYIASA-N 454.384 4.014 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCC(=O)c2ccc(S(C)(=O)=O)cc2)N1 587851299 VMDMDINVYZYTSO-ZSEKCTLFSA-N 468.388 4.404 0 1 JIAF COc1ccccc1[C@@]1(/C=C2\NC(=O)CS2)N[C@H](C)Cc2ccc(F)c(Br)c21 587856902 JLDVXBBICNOXHZ-XPJSDNNWSA-N 463.372 4.079 0 1 JIAF COc1ccc([C@@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(C(=O)O)cc2)cc1 653757099 NIGPWMZMRKTFGZ-QHCPKHFHSA-N 450.516 4.153 0 1 JIAF Cc1c(S(=O)(=O)c2ccccc2)nn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12 653787424 LQVMNZAYLCGDDD-UHFFFAOYSA-N 476.345 4.020 0 1 JIAF CC(C)(C)OC(=O)NC[C@@]1(c2ccccc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962625149 AYJSKISDSXLGKP-RRPNLBNLSA-N 461.562 4.102 0 1 JIAF COc1ccc(CN2CC[C@@]3(CC2=O)c2ccccc2C[C@H]2CN(c4ccccc4)CCN23)cc1 962632107 GMFSUWBZJDCMNV-FREGXXQWSA-N 467.613 4.460 0 1 JIAF C[C@@]1(c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962892507 GACRBFZXVDWRQU-JTHBVZDNSA-N 474.941 4.142 0 1 JIAF Nc1cccc(Br)c1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962921624 CACHVPHLBXXYJU-FPOVZHCZSA-N 455.308 4.218 0 1 JIAF Cc1ccccc1[C@]1(c2c[nH]c(C(=O)NCCCn3ccnc3)c2)NCCc2c1sc(C)c2C 963014024 SSHYIYDBISOBOS-MHZLTWQESA-N 473.646 4.456 0 1 JIAF COc1ccc([C@]2(c3cncc4ccccc34)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(OC)c1 963472093 OWUKQCDSAJYLFP-CUBQBAPOSA-N 470.525 4.157 0 1 JIAF CNC(=O)COc1c(C)cc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1C 963853949 KIXMLUVFCRSHMK-PXDATVDWSA-N 496.604 4.463 0 1 JIAF C[C@@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772607889 QBDKMRMPVNMNLT-WRWLIDTKSA-N 481.490 4.258 0 1 JIAF O=C(O)c1ccc(-n2cc(CNc3cc(C(=O)O)cc(C(=O)O)c3)c(-c3ccccc3)n2)cc1 1772652214 BFCHSQQYWYJROO-UHFFFAOYSA-N 457.442 4.246 0 1 JIAF CN1C(=O)S/C(=C\c2cc(CCc3ccc([S@@](C)=O)cc3)c(O)cc2Br)C1=O 1857563953 LEZXGCGFMFDDQK-MZVPZLGGSA-N 480.405 4.343 0 1 JIAF CC(C)(C)NC[C@@H](O)COc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCCCC3 846749 ZAARFZYOQXXPIJ-CYBMUJFWSA-N 494.455 4.228 0 1 JIAF CCCCc1cc(=O)oc2cc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C(=O)OC)ccc12 2095232 BUSHNLZDNGEFGZ-XMMPIXPASA-N 488.540 4.122 0 1 JIAF biogenic COc1cc(Cl)c(C)cc1NC(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O 8595957 HZUWTAZAXUSMKJ-UHFFFAOYSA-N 456.861 4.190 0 1 JIAF C[C@@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCCCC1 12384144 ZJWOQDNWWXZPPJ-IGKWTDBASA-N 468.347 4.353 0 1 JIAF O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1c(F)c(F)c(F)c(F)c1F 26377165 SRWCSGYYFABSPA-HXUWFJFHSA-N 463.337 4.067 0 1 JIAF O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ncccc1[C@@H](O)c1ccccc1 28569076 SBEZGUMRMQPPQV-MHZLTWQESA-N 455.602 4.263 0 1 JIAF O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCC2=O)cc1 28822886 DYIPVTJEWVQYRM-FCHUYYIVSA-N 478.980 4.419 0 1 JIAF CCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1 40880324 SHUWVKITGZAIMD-CLJLJLNGSA-N 494.613 4.227 0 1 JIAF CN(C)CCCOc1ccc(CN2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 40933177 RNNPMJNEXTUZEL-UHFFFAOYSA-N 450.410 4.282 0 1 JIAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC 82143376 LVLORXAWTSFVGG-VQIMIIECSA-N 454.571 4.078 0 1 JIAF Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12 88345981 SWXLTVRELZZXQX-UHFFFAOYSA-N 452.518 4.178 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc(-c3cccs3)s2)cc1N1C[C@H](C)N[C@H](C)C1 95598561 WFFTWGNWSOYCAL-GASCZTMLSA-N 463.650 4.473 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)c1ccccc1 95663991 QXIWLMKZHSHPSY-RXYILKCJSA-N 486.612 4.484 0 1 JIAF COc1ccc([C@@H]2[C@@H](C(=O)c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 102840478 POQWSUWWMHZZGK-LEWJYISDSA-N 453.516 4.370 0 1 JIAF CC1(C)CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cccc(Cl)c3)n[nH]c2C1(C)C 114182498 KFYMUIMTZCPANL-KRWDZBQOSA-N 471.005 4.045 0 1 JIAF Cc1nc(CC(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cs1 168537754 GMDRVBFTYMHGAI-BNDYYXHWSA-N 486.435 4.340 0 1 JIAF O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4occc34)CC2)CC1 169077098 IDLCGPWMKHMBHA-WWNPGLIZSA-N 454.611 4.483 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169289948 MQZAVTQSNLATIC-NHECCJJWSA-N 477.645 4.117 0 1 JIAF COc1cccc(-c2ncccc2NC(=O)N2CCn3c(c(O)n([C@H]4C[C@@H]4c4ccccc4)c3=O)C2)c1 169724936 PGARAOQBRAKKPD-GGAORHGYSA-N 497.555 4.202 0 1 JIAF C[C@@H]([C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](C(=O)Nc1cccnc1)C(C)(C)C)N(O)C=O 196715410 LDYWQQHEAZXPBA-WTOYTKOKSA-N 489.016 4.080 0 1 JIAF CCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccccc3)n(CCCN3CCOCC3)c2C)n1 220765834 PEHNFCBOSFHNLX-UHFFFAOYSA-N 496.633 4.000 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]3[C@@H]([C@H]2C(=O)C[C@H]3C)C1(C)C 238734854 RHWBXHMGEUYAJL-PIWJEFKISA-N 474.594 4.191 0 1 JIAF CCCN(CC(=O)O)C(=O)C(CC)(CC)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1 261159957 QRSQMHVQHCFHOA-UHFFFAOYSA-N 491.585 4.063 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587184401 RXNAOOJUSTWMQV-JTQLQIEISA-N 482.194 4.459 0 1 JIAF O=C(O)c1cc(Br)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587324569 RKCQBQJJHSUPSN-WZONZLPQSA-N 498.260 4.199 0 1 JIAF COc1cc2c3c(c1)O[C@@](C)(c1nnn(Cc4ccc(Br)cc4)c1C)[C@@H](C2)C3=O 587420515 XTPOBXCFOILNJO-HTAPYJJXSA-N 454.324 4.069 0 1 JIAF Cc1nc(O)c(I)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567590 FCOCCGAILJHEAM-LAUBAEHRSA-N 489.265 4.283 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Br)ccc(F)c12 587727929 DVVJAWOAVWGTPZ-GJEGPGMTSA-N 458.100 4.220 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587775139 QXTTXEVVGOMRHB-SNNPMOSYSA-N 497.405 4.279 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587840112 JNLXQYQBPZSKIK-HNNXBMFYSA-N 467.404 4.111 0 1 JIAF CCN(CC)c1ccc2cc([C@H]3N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)c(=O)oc2c1 962636189 PIWUIYCZZIPURU-FPOVZHCZSA-N 476.451 4.226 0 1 JIAF Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(C)c1OCC(=O)NC(C)(C)C 962637353 RPTDPQLQYUDKQE-UTKZUKDTSA-N 494.510 4.184 0 1 JIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@]1(CCC(=O)Nc3ccccc31)N2C(=O)OC(C)(C)C 962704636 HFIRIRAURPPHGW-KAYWLYCHSA-N 480.536 4.453 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1cc(Br)c[nH]1)(C(Cl)(Cl)Cl)NCC2 962928657 SIXFVQZPONAGRZ-MRXNPFEDSA-N 465.606 4.239 0 1 JIAF CC(C)(C)OC(=O)N1CCO[C@@H]([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)C1 962953087 KHBLHGKANBJABB-IEBWSBKVSA-N 456.505 4.034 0 1 JIAF CC(C)(C)c1ccc([C@@]2(C[C@H](NCc3ccco3)C(=O)O)NCCc3c(C(=O)O)cccc32)cc1 963135095 WRHOBMRHIABHMT-RBJSKKJNSA-N 476.573 4.298 0 1 JIAF COc1ccc2c(c1OC)[C@@](c1ccc(F)cc1)([C@H]1CCCNC1)N(C(=O)c1ccccc1N)CC2 963156215 OYKKNYWWTKBHSW-KCWXNJEJSA-N 489.591 4.367 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2cc(-c3ccccc3Br)no2)N1 963237245 XBFOVRZKLKLQTB-PZJWPPBQSA-N 450.292 4.341 0 1 JIAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC1CCN(C)CC1 1772594402 ZLSLMNUWRUMCLB-UHFFFAOYSA-N 459.660 4.078 0 1 JIAF CSc1cncc(N2C(=O)CN(c3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2CCCC2)c1 1772650805 GABILAGNUPINHN-FQEVSTJZSA-N 478.540 4.103 0 1 JIAF CC(C)(C)OC(=O)N1CCC(SC(=S)NCCCCNC(=O)NC2CCCC2)CC1 1857582359 OLUYPTHAPVIHGR-UHFFFAOYSA-N 458.694 4.016 0 1 JIAF O=C(Nc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1)C(F)(F)F 1857619390 YAYOHXUMNOSODP-UHFFFAOYSA-N 472.471 4.170 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(SCC(C)C)cc2)[C@H]1NC(C)=O 1857769422 DXZLSNGZCFVLIG-RBZQAINGSA-N 462.656 4.386 0 1 JIAF Cc1cc(-c2cnc3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nn23)ccc1C(=O)NC1CC1 1911582066 AXVZWOFOVVORCS-CHOKWEPUSA-N 498.587 4.357 0 1 JIAF CC1=C[C@@H]2CC3=C([C@H](C)[C@H]2OC1=O)[C@H](O)C[C@]1(C)[C@@H]3C[C@]2(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3CC[C@H]21 2356521710 JDOHERDAOGEJFF-IJOWBFBPSA-N 494.628 4.177 0 1 JIAF CC(=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C)CO 2356602790 LYMCCADDHDZEQJ-JGSZWCIYSA-N 492.741 4.444 0 1 JIAF O=S(=O)(c1ccccc1Br)N(Cc1ccccc1)C[C@@H](O)COCc1ccccc1 61944830 NHINESNSAVEKSX-OAQYLSRUSA-N 490.419 4.218 0 3 JIAF COc1cc(C2C(c3ccc(O)cc3)C(c3cc(OC)cc(=O)o3)C2c2ccc(O)cc2)oc(=O)c1 13307347 QJEXZLRJAZEMAB-UHFFFAOYSA-N 488.492 4.470 0 1 JIAF biogenic CC1(C)CC(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)C1 13678537 SWCGWBOIEXHVNM-UHFFFAOYSA-N 451.533 4.314 0 1 JIAF C[C@H](CN1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1F 22930994 HXRYYKGJFXZVSL-CTNGQTDRSA-N 464.564 4.190 0 1 JIAF CN1CCN(Cc2ccccc2-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)CC1 22940039 DMLHABDABMJTJN-SANMLTNESA-N 492.019 4.180 0 1 JIAF CCCCOCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)C1=O 26772177 VGPIVLDQXQIIHC-SHQCIBLASA-N 475.589 4.068 0 1 JIAF biogenic NCCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1 38749490 ISFCEVMJZSDYRM-UHFFFAOYSA-N 489.239 4.263 0 1 JIAF c1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)nc2c1 45192474 OEHUCSRBEVCVIB-UHFFFAOYSA-N 481.644 4.347 0 1 JIAF C[C@@H](C(=O)NC[C@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 73221820 JEFLZBMOFTXIKK-XMSQKQJNSA-N 466.578 4.423 0 1 JIAF CC(=O)NCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCc3ccccc3C)ncnc21 82180177 SOKBCFQNZZPREH-UHFFFAOYSA-N 484.482 4.449 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2C[C@H]2CCCO2)cc1 82181516 MGVWUUVRARBQDS-HXUWFJFHSA-N 461.497 4.210 0 1 JIAF CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)Cc1nc2ccc(C(F)(F)F)cc2[nH]1 84616320 LQUVXDOAUNJAGV-VXKWHMMOSA-N 476.543 4.177 0 1 JIAF COc1cc(Br)c(C(=O)c2cc(OC)c(OC)cc2Br)cc1OC 84635813 GNFJLULOWQJRKP-UHFFFAOYSA-N 460.118 4.477 0 1 JIAF Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1 84731782 BUSNTKOLFQPMBH-UHFFFAOYSA-N 454.332 4.400 0 1 JIAF in-vitro Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@H](O)C(C)(C)C)n(-c2ccccc2F)n1 95554844 PUJVTKSRQZHCAT-UGKGYDQZSA-N 483.540 4.051 0 1 JIAF in-vitro CC(C)(C(F)(F)F)S(=O)(=O)c1ccc2[nH]c(N3CCO[C@@H](c4ccccc4)C3)nc2c1 95579573 LQWNEPMCZJZQSB-GOSISDBHSA-N 453.486 4.255 0 1 JIAF CCCNC(=O)N1CC2(CCN(Cc3ccc(F)cc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95662546 RVYCPURVOYUNCE-XMMPIXPASA-N 494.611 4.318 0 1 JIAF CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CC(C)(C)O)c3)ccc1-2 96269650 XJCBJODXECFWKL-UHFFFAOYSA-N 450.568 4.219 0 1 JIAF CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCCO)n1C 96285622 GYVQSOQPIRRLMC-DEOSSOPVSA-N 458.643 4.338 0 1 JIAF O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2[C@H]1CO 103265991 OYEVKWLJQNICPD-HXUWFJFHSA-N 457.452 4.423 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@H]2COC(F)(F)F)n2c1COCC2)c1ccccc1 146055738 GKDWFNPKDWOAAE-PKOBYXMFSA-N 479.499 4.040 0 1 JIAF CC[C@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2)c1ccc(OC)nc1 146059479 HKEPMSLDUUTCJS-YADHBBJMSA-N 476.577 4.184 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695383 JVZUSRZNNQYJGN-BJKOFHAPSA-N 461.514 4.470 0 1 JIAF O=C1N=Nc2nc(CN3CCCN(C(=O)c4ccccc4C(F)(F)F)CC3)nc3cccc1c23 169710153 ISKRKSUSVZSJJS-UHFFFAOYSA-N 468.439 4.234 0 1 JIAF CC[C@]1(F)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2[Si](C)(C)C(C)(C)C 195115188 PSEQLTQYABLHFT-AREMUKBSSA-N 480.612 4.478 0 1 JIAF Cc1nn(C)c2c1C[C@]1(CC2)Cc2ccc(-c3cc(F)cc(Cl)c3)cc2[C@@]12N=C(N)N(C)O2 201230944 FCZVBDJQRVNDRJ-DQEYMECFSA-N 465.960 4.264 0 1 JIAF NC1=N[C@@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1c2cc(C2CC2)nc1F 205180269 MZCXIDIUQODXNG-DEOSSOPVSA-N 479.899 4.483 0 1 JIAF CO[C@@H]1CCCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1 207088375 PWWUPLFALZMWPY-UKRRQHHQSA-N 495.630 4.080 0 1 JIAF Ic1ccc(Cn2cc(CCCOc3cccc4cccnc34)nn2)cc1 299829324 LRCZGHZWGLNJJX-UHFFFAOYSA-N 470.314 4.491 0 1 JIAF CCCCOC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1 299840144 URISKPNQJPSLOM-GOSISDBHSA-N 493.482 4.070 0 1 JIAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3[C@@H](O)[C@]21C 504285183 ACXRFOZINXTJCC-DVTBIXOMSA-N 478.555 4.112 0 1 JIAF biogenic COc1ccc(NS(=O)(=O)c2ccc3nc(-c4c(C)oc5c4C(=O)CCC5)[nH]c3c2)cc1 586904621 ZPRYIYDYJWLOGC-UHFFFAOYSA-N 451.504 4.460 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)cnc4[nH]3)CC2)cc1 586955760 UMKGSQPYXXXIHA-UHFFFAOYSA-N 463.401 4.412 0 1 JIAF CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350876 SKZBLGNRSMIHNJ-NRFANRHFSA-N 470.493 4.312 0 1 JIAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1S(C)(=O)=O 587361499 VCJFIDYTGHJYSQ-VWNXMTODSA-N 456.491 4.218 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccc(NC(=O)CC(C)=O)cc1)CC2=O 587471374 RCHIOHHLFBLQRM-RUZDIDTESA-N 452.507 4.015 0 1 JIAF NC(=O)c1ccccc1OCc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1 587579796 QJFFPBDYXVMNLA-DHLKQENFSA-N 457.438 4.366 0 1 JIAF COC(=O)[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587676175 CWDZCWVPCFKBMA-MLCYQJTMSA-N 457.137 4.302 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587733172 PWVAEDOUTRZXPN-LAJNKCICSA-N 452.295 4.293 0 1 JIAF COc1cc(I)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587737907 ICRDPJONKNQEGA-PWJLMRLQSA-N 477.115 4.220 0 1 JIAF Cc1cc(C)n(-c2ccc([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2)n1 963137899 HBVWRELQLAKNRS-RBUKOAKNSA-N 454.552 4.281 0 1 JIAF COc1ccc2nc(N3CCOCC3)c([C@H]3c4cccc(Br)c4CCN3C)cc2c1 963278853 CQHMQAZCUHLOEX-HSZRJFAPSA-N 468.395 4.420 0 1 JIAF CN1CCN(Cc2ccccc2[C@@]2(C3CC3)c3cccc(Br)c3CCN2C)CC1 963289654 QAYNCODXKHTWJN-VWLOTQADSA-N 454.456 4.338 0 1 JIAF COC(=O)N[C@H]1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772573959 UBCQYTUWXPGQFE-NQIIRXRSSA-N 481.936 4.425 0 1 JIAF Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2c3ccccc3c(N(C)C)nn12 1857540794 UENSPOYMKPDYSM-UHFFFAOYSA-N 455.559 4.131 0 1 JIAF CN(C)CCNC(=O)c1ccc(-c2cn3c(-c4cccc(OC(F)(F)F)c4)cnc3cn2)cc1 1857608605 ZZONRVIYVNXXAH-UHFFFAOYSA-N 469.467 4.253 0 1 JIAF C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@H]2[C@@H]1O 2356811731 BQHVITXVPAMXAJ-PJMOIEOISA-N 469.670 4.222 0 1 JIAF CCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br 4049556 KFRNKFLCJALIOW-CTNGQTDRSA-N 461.356 4.474 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCCC1 4104587 UFJCAFYJWNNLAA-AHWVRZQESA-N 465.594 4.178 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27195753 DSKGYSMMKZGPDP-YLHUGRMWSA-N 482.589 4.482 0 1 JIAF CC(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21 28655784 YIJLFMDJGOFZJH-UHFFFAOYSA-N 476.533 4.139 0 1 JIAF O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(Cl)cc2)C1 28866851 OKEKMZKCFUZLEN-LJQANCHMSA-N 453.757 4.318 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@H](C)CN3)cc1 82211908 CWSRUCQXIQLPBC-GOSISDBHSA-N 456.546 4.209 0 1 JIAF Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccc(Cl)cc2)cc1 84671629 RAPFNKQEYLFHSP-FSSWDIPSSA-N 462.889 4.398 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(Cc3ccccc3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 85595310 CTXSNSAKPASTMK-IXBMJNHSSA-N 464.514 4.173 0 1 JIAF biogenic,in-vitro COc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccn(Cc2ccc(Cl)cc2)n1 95582413 XLEOBUROFWFSIW-UHFFFAOYSA-N 477.955 4.038 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)OCc2ccccc2-c2ccccc2C1=O 95661500 JEKWQBVWBTUQQJ-RZIGYZOXSA-N 473.617 4.239 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C 95687842 OEGTZHWOVDDVPR-KYTVRQNUSA-N 479.621 4.041 0 1 JIAF CCCCC/C=C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 101644186 XMXZQPNIMGCMHC-RIEFUZAHSA-N 498.660 4.059 0 1 JIAF biogenic,in-vitro COc1cc2c(Nc3ccc(C)c(Br)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 114822046 ZIKUMDQTYYWCRD-MRXNPFEDSA-N 473.371 4.162 0 1 JIAF Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)N(C)C 169311302 WCPMWRSWMDASJG-UHFFFAOYSA-N 467.491 4.256 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 169697027 HMAKCCQMRGCRHO-IQGASKDCSA-N 469.029 4.171 0 1 JIAF CC1=Nc2ccnn2[C@@H](c2cccc(Cl)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720839 NJZRLDZULTUHCN-GOTSBHOMSA-N 451.933 4.336 0 1 JIAF Cc1nc(-c2ccc3ncc(C(=O)Nc4cc(-c5noc(C6CC(F)(F)C6)n5)ccc4F)n3c2)n[nH]1 206112675 XCRIYMJWHVQZPI-UHFFFAOYSA-N 494.437 4.382 0 1 JIAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2(C(F)(F)F)CCCCC2)cc1F 225242467 CVHPNFWHLXBWPR-UHFFFAOYSA-N 478.508 4.275 0 1 JIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)n(C)c(=O)c1 225969919 OREGPRREBGYGBQ-UHFFFAOYSA-N 471.479 4.468 0 1 JIAF O=C(c1ccncc1)[C@@H]1C(=O)c2ccccc2[C@@H]1[C@]1(O)c2ccccc2C[C@H]1[C@H](O)c1ccncc1 254075168 DPCWJOJSRMXKQG-WTKZALBSSA-N 476.532 4.049 0 1 JIAF NCCCNc1nccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)n1 299853381 JPMYDZIVBNTKPT-UHFFFAOYSA-N 468.030 4.369 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(Br)cnc(Cl)c2[nH]1 586935415 HCJFLFPGCRDSDL-GFCCVEGCSA-N 475.821 4.147 0 1 JIAF CCOc1cc2oc(=O)c(-c3nc4nc(Br)c[nH]c-4n3)cc2cc1Br 586997968 FPIWPQDAFWLUGV-UHFFFAOYSA-N 466.089 4.002 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c2c1 587018091 TYSOPUUKRCEEIW-UHFFFAOYSA-N 478.603 5.009 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCCO5)cn3C2CC2)C1 587172334 FXZVCYIEMAYYOI-OAHLLOKOSA-N 489.551 4.108 0 1 JIAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333240 MTDVUAXVJPBOHH-OWHZGTRUSA-N 491.487 4.055 0 1 JIAF COC(=O)c1cccc(OCCOc2cccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)c1 587439636 BWVXOQWMAQKMLF-GJZUVCINSA-N 460.482 4.428 0 1 JIAF C[C@]12CC[C@H]3[C@@](C)(CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@H]1CC[C@@H]2C(=O)CO 587561356 PZGNCLKKUBYEJG-CVIIKFGFSA-N 463.578 4.186 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587596185 VEQACXVUESPYMU-DHLKQENFSA-N 450.443 4.131 0 1 JIAF O=C(O)CC[C@@]1(c2ccc3c(c2)OCCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610127 PEIXYLKYYVZXCH-BVAGGSTKSA-N 462.454 4.275 0 1 JIAF CCOc1ccc(-c2nn(C(=O)C[C@H]3Oc4ccccc4NC3=O)c(=O)c3ccccc23)cc1OCC 587668678 FDZUVCYCCIHPFP-XMMPIXPASA-N 499.523 4.291 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)Oc3cc(Br)ccc32)N1 587685994 SACQEWPBOURSMF-AYLIAGHASA-N 483.131 4.489 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(C(=O)O)c1N 587743466 DPTMDUJDTJEYEY-YDGUKXNOSA-N 481.321 4.239 0 1 JIAF CC(=O)Oc1cc(OC(C)=O)cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587813587 VQFQANRAHRMMRQ-WSVYEEACSA-N 450.304 4.237 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)NCc3ccco3)cc2)N1 587842378 UVTPQXQMHXHBFK-RCDICMHDSA-N 493.398 4.457 0 1 JIAF Cc1ccc([C@@H](C)OC[C@H](O)CN2CCC[C@@]2(C)Cc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653823116 AAAIGLFCNVJIAZ-OQSGDYFVSA-N 465.590 4.090 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)c2ccccc2C(=O)[C@@H]1c1nc2ccc(Cl)cc2[nH]1 962934154 VDXNSIZTXIFRLS-YIXXDRMTSA-N 470.960 4.288 0 1 JIAF COc1ccc([C@]2(CCCCCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963023889 IVDIDWOZSOOLKX-QUGAMOGWSA-N 452.551 4.036 0 1 JIAF CN1C(=O)C[C@H]2CN[C@H](c3cccc(N4CCN(Cc5ccccc5)CC4)c3)c3cccc1c32 963030307 QNWSHZQOUQBEKS-MUAVYFROSA-N 452.602 4.152 0 1 JIAF COc1cccc2cc3c(nc12)[C@@](c1cccc(CN2CCN(C)CC2)c1)(C1CCC1)NCC3 963044881 FEVBAWGHDBFQNQ-LJAQVGFWSA-N 456.634 4.180 0 1 JIAF C[C@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772607888 QBDKMRMPVNMNLT-RIFZZMRRSA-N 481.490 4.258 0 1 JIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cccnc2F)c1 1772633154 FUSZMZVBNIEDDM-OAHLLOKOSA-N 478.858 4.274 0 1 JIAF Cc1cc(-c2nc3ccc([C@H]4CCN(C)C(=O)C4)cc3n2[C@@H](C)c2ccccc2)nn(C)c1=O 1772636282 OWUABZBCCQDSOO-RXVVDRJESA-N 455.562 4.051 0 1 JIAF CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2 1857546446 RRULHGQUYBZUJU-UHFFFAOYSA-N 488.813 4.052 0 1 JIAF CC(=O)N1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(Cl)c(Cl)c3)C2=O)CC1 1857752957 SCPDETREJQXLDK-UHFFFAOYSA-N 490.435 4.075 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)C[C@H](O)[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@@]1(C)CC3 2356849713 PLVSKJDNJZGZKR-PDUSPHMBSA-N 496.644 4.401 0 1 JIAF COc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)cc1 1355348 HRYDBWNRNGYAJT-UHFFFAOYSA-N 450.535 4.098 0 3 JIAF CCN1C(NCCCOC(C)C)=N[C@@H](CCc2ccccc2)[C@H](C(=O)NCCCOC(C)C)[C@H]1C 36379133 BQCPIVFXMJXKFT-DMTNHVFBSA-N 488.717 4.020 0 3 JIAF CCc1nc2c(OCc3ccc(C(=O)N(C)C)cc3)cccn2c1N(C=O)Cc1ccccc1 61895740 IJRGXCLOCOAMOZ-UHFFFAOYSA-N 456.546 4.341 0 3 JIAF COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 95568617 CQUHQSAHPLWFEF-LXFBAYGMSA-N 460.574 4.359 0 3 JIAF Cc1cccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5ccc(C(C)(C)C)cc5)C4)nc32)c1 8612548 XYIONMRWZHSSOD-NRFANRHFSA-N 484.604 4.189 0 1 JIAF COc1c(Br)cc(Br)c2c(CCN(C)C)c(Br)n(OC)c12 13407465 KPTXBOJWIDAMOS-UHFFFAOYSA-N 485.014 4.100 0 1 JIAF biogenic O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 14959450 NBJDYXUVUUDMDA-QFIPXVFZSA-N 481.587 4.380 0 1 JIAF CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 29552791 BYUKTAQHJNHXHR-ZEQRLZLVSA-N 457.659 4.132 0 1 JIAF CC[C@@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c([C@@]3(O)CCC(=O)C[C@H]3O)cn(C)c2=O)CC[C@H]1C 38227985 CYNJYGDSSURTLH-VHVDUYGFSA-N 489.653 4.267 0 1 JIAF CCCN(Cc1ccccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40915653 GVOOWHRYAVMNOF-OAQYLSRUSA-N 465.342 4.119 0 1 JIAF CC(=O)O[C@@H]1CO[C@@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@@H]3C=C(C)C)[C@H](O)[C@H]1O 44431210 OVRNRPYWXUWKRY-MNOHNQJBSA-N 474.594 4.160 0 1 JIAF COc1cc([C@H]2C3=C(CN(C(=O)OC(C)(C)C)C3=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC 45494971 PPFNXOOPRCEXSA-OAQYLSRUSA-N 496.516 4.030 0 1 JIAF CC(C)(CNC(=O)C1(C(F)(F)F)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64559991 MZIJPPLPZPKXEU-UHFFFAOYSA-N 497.514 4.266 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4ccccc4Cl)ccc3nc2-1 71316658 GRBLAWDQUNBDHJ-SANMLTNESA-N 458.901 4.400 0 1 JIAF C/C=C(\C(C)C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 119260840 DXUFRIYNOOTWEO-IZUXWLBYSA-N 476.698 4.116 0 1 JIAF in-man O=C(O)c1ccc(NC(=O)c2nc3ccccc3nc2Oc2ccccc2OC(F)F)cn1 143187876 UDRDVAZHBPBNIE-UHFFFAOYSA-N 452.373 4.369 0 1 JIAF C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](N)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 169302244 WUFJUAURPJHWQW-SHCCRYCOSA-N 461.687 4.234 0 1 JIAF COCc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695766 IVUPFFCTUPRPRN-PKTZIBPZSA-N 461.518 4.080 0 1 JIAF COc1ccc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2ccccc2)cc1Cl 211323089 QFAMNDUERIPOEM-KDURUIRLSA-N 463.969 4.137 0 1 JIAF CCCCC[C@@H]1CCCCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O1 238747035 VBPVYVQVSZQMFZ-KLFQKHBESA-N 486.646 4.178 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2cc1OC 586957650 CSUQUSXAALCYNE-NQERJWCQSA-N 469.563 4.053 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1cc(F)ccc1F 587140912 IVZWXAINBHDHCF-UHFFFAOYSA-N 484.528 4.141 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc(CN(C)S(=O)(=O)c5ccc(F)cc5)[nH]c4c3)o2)cc1 587169596 DCCZSIKKRWCYAB-UHFFFAOYSA-N 493.520 4.248 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@]1(CO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338389 NZEBXMPMNRWOPM-RMUDUWAUSA-N 469.509 4.429 0 1 JIAF C[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587349307 YOGPYNYWCGNJST-XILATRJDSA-N 455.482 4.433 0 1 JIAF C[C@@]1(COc2ccccc2OCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351281 TYROUEGBCRXBPV-ZCYQVOJMSA-N 452.434 4.191 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(c3ccc(Cl)cc3)N=C2C(=O)O)N1 587698457 OIUSEFIRPZBHPA-PRWKNARSSA-N 464.722 4.446 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCC(=O)c2ccc(S(C)(=O)=O)cc2)N1 587851002 UCLJFAUZUBSXNT-ASSNKEHSSA-N 468.388 4.404 0 1 JIAF COCC[C@]1(COC)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962683188 WYPJHQYNHXKUPG-QHCPKHFHSA-N 467.484 4.299 0 1 JIAF COc1ccc(OC)c([C@]2(C[C@@H](C)CC(=O)O)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962763250 JXKQCUABCTYQKB-FKHUDQKESA-N 465.468 4.094 0 1 JIAF CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)c1[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962908111 KFLPNRDBBURDAI-UUOWRZLLSA-N 471.916 4.012 0 1 JIAF Cc1ccncc1[C@@]1(c2ccccc2I)NCCc2nc3ccccn3c21 962992088 WYWYGCZTZOWADZ-JOCHJYFZSA-N 466.326 4.080 0 1 JIAF CCOC(=O)N1CC[C@]2(C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963015477 LOFMMVURXVYFAO-CPJSRVTESA-N 481.936 4.031 0 1 JIAF O=C(O)c1cccc2c1CCN[C@@]2(c1ccc(CN2CCC2)cc1)c1cc(F)c(F)c(F)c1 963128425 AAVJLFWSEXOGPA-SANMLTNESA-N 452.476 4.445 0 1 JIAF COc1cccc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1OCCCN(C)C 963184139 QNUGAXDYSWXEDQ-UZLBHIALSA-N 486.918 4.386 0 1 JIAF CCOC(=O)[C@]1(F)CCCC[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963450387 TZQPAKCECNQUNH-GCCWUPBUSA-N 478.520 4.360 0 1 JIAF CN1CCN(Cc2cn(S(=O)(=O)c3ccc(Br)cc3)c3cc(Cl)ccc23)CC1 1772608735 BASFJJHDUMLMRN-UHFFFAOYSA-N 482.831 4.042 0 1 JIAF C[C@]1(O)CCN(C(=O)c2ccccc2F)[C@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356473274 ZPFUFBZEECLCLO-LGVFNWMJSA-N 456.514 4.163 0 1 JIAF COc1cc(CC[C@H](OC(C)=O)C2([C@H](CCC[C@@H](C)O)OC(C)=O)CCCC2)ccc1O 2356704079 HCEICXFOQVDLQQ-CQLNOVPUSA-N 450.572 4.308 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)OC(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 2356754932 VEJVXWRKZWKOGF-CUPYKLTPSA-N 484.545 4.091 0 1 JIAF CNCO[C@@H]1Cc2c(cc(OC)c3c2CCc2cc(O)ccc2-3)O[C@H]1c1ccc(O)c(OC)c1 2356769253 ZMHHASXEWJGGPE-VPUSJEBWSA-N 463.530 4.119 0 1 JIAF C(=C/c1ccccc1)\CN1CCN([C@H](c2ccccc2)c2nnnn2Cc2ccccc2)CC1 35902504 LXXCNTVQMRXKFE-UDKPXMKSSA-N 450.590 4.142 0 3 JIAF COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2 95598976 GVJRBCUTPBMDLR-PIKZIKFNSA-N 494.588 4.003 0 3 JIAF COc1ccc(OC)c(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2cccc(Cl)c2C)c1 101780907 DCJRUNCAQHBCLL-UHFFFAOYSA-N 498.996 4.368 0 3 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4045189 HFGNMKODPQHPRX-XGXIMLBESA-N 461.965 4.160 0 1 JIAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 4207047 DDDSSXWVEBWLCQ-PKOBYXMFSA-N 469.738 4.486 0 1 JIAF CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1 8295692 KGIQHXRKLMDNAN-WMZOPIPTSA-N 483.531 4.387 0 1 JIAF biogenic O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 13260173 WFLQKKNSBAQKPU-UHFFFAOYSA-N 470.934 4.038 0 1 JIAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccncc5)cc4)CC3)c2cc1OC 13474802 RITNZSZSGUPIDZ-UHFFFAOYSA-N 486.532 4.188 0 1 JIAF CCN1c2ncc(CCc3cccc(NC(N)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780554 RMKJJNGAUVCDBG-UHFFFAOYSA-N 450.930 4.154 0 1 JIAF COc1ccc(Cn2cnc3c2C[C@H](CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C 26971767 VGJGIWFFVOTPNK-RUZDIDTESA-N 481.596 4.326 0 1 JIAF CC[C@H](C)NC(=O)[C@@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1cc(OC)c(OC)c(OC)c1 35212308 QKMIKDMANNWRNY-MYXDTRPFSA-N 476.570 4.023 0 1 JIAF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C 40441842 UWGRWFCLGQWKPR-UUPJVABMSA-N 478.576 4.326 0 1 JIAF O=C(C[C@H]1C/C=C/CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 49036637 VJOZJBFMGBVMBJ-CBGJYZSWSA-N 468.981 4.493 0 1 JIAF CC1CCN(Cc2cc(CN3CCC(C)CC3)c(O)c(=O)c(CN3CCC(C)CC3)c2)CC1 64245757 DGBHMSVQRBELHE-UHFFFAOYSA-N 455.687 4.448 0 1 JIAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCC1CCCCC1 82071254 ZOBOCCFERBYGNA-JOCHJYFZSA-N 487.622 4.089 0 1 JIAF COc1cc(/C=C/C(=O)OCc2ccc(OCc3c(-c4ccccc4)no[n+]3[O-])cc2)ccc1O 84739129 CKYUUFCIJRAWRK-GXDHUFHOSA-N 474.469 4.025 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@H](CO)N3)cc1 95878378 PODVSGXITAZFHQ-QXWFJRNPSA-N 468.550 4.040 0 1 JIAF CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1 96286519 OCADZRDJAICDDL-UHFFFAOYSA-N 495.502 4.111 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2cccnc2)C1 114099104 PJMLZPUJRCHVEX-OAQYLSRUSA-N 458.002 4.403 0 1 JIAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(-c2ccc(F)cc2)cc1 115036713 MCGPERLHLGJZQV-UHFFFAOYSA-N 456.857 4.438 0 1 JIAF COC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1 139412970 WOMBJJKPVIDFFI-OAQYLSRUSA-N 477.565 4.237 0 1 JIAF C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N(C)C)c1-c1ccccc1 143333701 QAQNQMULXMCHFA-AWEZNQCLSA-N 455.497 4.160 0 1 JIAF CC(=O)O[C@H]1[C@@H](O)CO[C@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)[C@@H]1O 166722849 LIGCKFITVVCGPV-BTQVVTFUSA-N 474.594 4.160 0 1 JIAF CCN(CC)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(C(C)C)no2)n1 168209535 HYLOXIBTLUPZHP-UHFFFAOYSA-N 453.595 4.298 0 1 JIAF CCCc1cc(C(C)=O)ccc1OC[C@@H](O)COc1ccc2c(=O)cc(C(=O)O)oc2c1CCC 169316003 USJZRDVRAGJUSX-LJQANCHMSA-N 482.529 4.418 0 1 JIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cncc(C(F)(F)F)c3)c2)CC1 210614157 TULARJHXONUZOE-UHFFFAOYSA-N 462.516 4.479 0 1 JIAF CCCCCCC(=O)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 253637416 IGWSACAMCHLYDB-XWNYMOGUSA-N 451.607 4.479 0 1 JIAF Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1 473249094 TWCOARREJINKIL-UHFFFAOYSA-N 466.589 4.242 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cnc(C(F)(F)F)[nH]c-3n1)C(=O)OC2 586915777 RLIJZIPAAGJGLH-ONNFQVAWSA-N 462.428 4.138 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Br)ncc3[nH]2)C[C@@H]2CCCC[C@@H]21 586962502 XHJXFONQTXFZSE-KKXDTOCCSA-N 461.385 4.415 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)C[C@@H](C)O1 586969512 LOKDIYXMSKOKQY-GASCZTMLSA-N 474.590 4.297 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(OCCN(C)C)cc2[nH]1 587140717 JLUIZQFZMKDTRY-OAQYLSRUSA-N 483.009 4.362 0 1 JIAF COC(=O)c1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2n1 587153433 RBSCHRUCAROMPS-UHFFFAOYSA-N 460.494 4.424 0 1 JIAF CCOC(=O)C[C@H](C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)OCC 587344377 CDNZQZCDMUWFQZ-QOFFVNHYSA-N 458.482 4.172 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2c(Br)cc(C(=O)O)c(N)c21 587370321 FEWLCAQHQFZHOL-DEOSSOPVSA-N 493.313 4.074 0 1 JIAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587373070 KWABODZVCXRUFD-SWYRRKHMSA-N 495.528 4.391 0 1 JIAF COc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1CSc1nnnn1C 587532951 QPKXDMKHYQZAKP-DEOSSOPVSA-N 450.564 4.270 0 1 JIAF COc1ccc(Br)cc1[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538243 DOPLZNUCSIPOOT-AVRDEDQJSA-N 471.259 4.105 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3c(cc2Br)NC(=O)CO3)N1 587680939 PEAIKJGZLFOCCG-ZRNGKTOUSA-N 484.163 4.479 0 1 JIAF COc1cccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587789458 DFXOVIKEHTXNQZ-VERVWZFWSA-N 459.315 4.449 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(C)(C)O[C@H]2[C@]2(O)C(=O)Nc3ccccc32)N1 587792046 KVXCGDIZRZOSQC-VXJOQJITSA-N 489.385 4.115 0 1 JIAF CC(=O)Nc1sc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C(=O)O 587841769 CKENGHPUUWYAID-RLBGWGEZSA-N 455.349 4.412 0 1 JIAF Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4CNC(=O)CO4)cc3Cl)s2)cc(NC(C)C)n1 653771353 XSDXLXDCPHTPBR-CQSZACIVSA-N 491.976 4.082 0 1 JIAF CCOC(=O)C1(C(=O)OCC)CCC2(CC1)NC1(CC1)Cc1ccc(Br)cc12 961749134 LPTZLYCFDOCMJQ-UHFFFAOYSA-N 450.373 4.009 0 1 JIAF Cc1ccc([C@]2(C[C@H](C)CC(=O)O)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962640614 PLFOCYUYKALVGS-SRVWHDFXSA-N 451.441 4.237 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1CCC(N2CCOCC2)CC1 1772608297 DTMWNAVSRQDWBC-UHFFFAOYSA-N 486.494 4.378 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(Cl)ccc1-2 1857568302 RVXDEQDSCZUOIM-SLEUVZQESA-N 458.881 4.064 0 1 JIAF COc1ccc(-c2c(N=c3[nH]onc3N)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857589878 HARFQBIWXKQNCE-UHFFFAOYSA-N 491.511 4.163 0 1 JIAF Cc1cc(=O)oc2cc(N(Cc3ccccc3)C(=O)CCN3CCN(C(=O)c4ccco4)CC3)ccc12 1911570923 WHFDUMMTNGCACL-UHFFFAOYSA-N 499.567 4.076 0 1 JIAF CCC(C)=CC(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@@H](O)[C@H]1O 2356674776 UQUYXFBISSCISA-NBFSKFOWSA-N 464.643 4.225 0 1 JIAF COc1ccc([C@@H](CC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c2cc3c(cc2O)OCO3)cc1 2356766009 DJBWMZRRZUISPE-CRAIPNDOSA-N 459.502 4.405 0 1 JIAF O=c1[nH]c2ccccc2n1C1CCN([C@H](c2ccccc2)c2nnnn2C2CCCCC2)CC1 72136241 SLNVDAOZJYFFDM-XMMPIXPASA-N 457.582 4.248 0 3 JIAF CC(C)n1c(=O)n(C(=O)NC2CCN(CCCOc3ccc(F)cc3)CC2)c2ccccc21 3940806 CAVOGSPUIYUFAC-UHFFFAOYSA-N 454.546 4.014 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4153890 GKFYKRNMRXUPAB-AFDWAYAPSA-N 462.949 4.493 0 1 JIAF COc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1 9615202 BPNTYPQXFKGONN-OUTSHDOLSA-N 498.583 4.427 0 1 JIAF COc1ccc(-n2nc(C(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)c3c4ccccc4n(C)c3c2=O)cc1 9681742 VSCDNDWJUDPISE-LZJOCLMNSA-N 458.562 4.441 0 1 JIAF CC(C)[C@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13831754 RTRLOJWQIPENGK-SFHVURJKSA-N 456.848 4.295 0 1 JIAF C[C@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCCN(C)C)C[C@@]1(c1cccc(O)c1)C2 27107850 UXUWQRWGVZEJFT-GUMXGHCMSA-N 463.666 4.204 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27201355 DSKGYSMMKZGPDP-UXTGYCKKSA-N 482.589 4.482 0 1 JIAF Cc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3 29126801 GNAFTHDBPJUMAT-UHFFFAOYSA-N 454.625 4.280 0 1 JIAF COc1cc(/C=C/C(=O)O)ccc1OCCOc1ccc(CC(=O)N(C)CCc2ccccc2)cc1 40866168 TVZWCYXHUJPKOJ-RVDMUPIBSA-N 489.568 4.494 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C1CCCCC1 43065429 RWYWHCNLLQWHLO-MHZLTWQESA-N 460.530 4.136 0 1 JIAF COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccccn5)CC4)c(Cl)c3)c2cc1OC 59050327 BIVVHVXXWPTGDU-UHFFFAOYSA-N 477.952 4.245 0 1 JIAF Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1 72126972 IANWPTGPFXUVHR-UHFFFAOYSA-N 463.299 4.085 0 1 JIAF CN(CC(=O)OC[C@H]1CCCN1C)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82074092 MHZSNBWZNVZWIJ-OAHLLOKOSA-N 493.404 4.089 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 95679465 SHLMCYSCOREIGE-DGUDUIIESA-N 497.611 4.180 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95688546 JEYMQXVPUHGLIB-YGKZAACZSA-N 489.016 4.420 0 1 JIAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(CC5CCOCC5)CCCCN4[C@H]3CO)cc2)c1 95873318 LJBOXLNBDHZCTK-OZNIXHKMSA-N 450.623 4.013 0 1 JIAF CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21 96929139 ZQAAVODIWHFROR-UHFFFAOYSA-N 478.346 4.327 0 1 JIAF O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNc4ccc(Cl)cc4)nn3)c(F)cc2c1=O 98083590 SQHGXBHWMRIXEQ-UHFFFAOYSA-N 453.861 4.020 0 1 JIAF CCS(=O)(=O)C12CC3C[C@H](C1)C(NC(=O)C(C)(C)Oc1ccc(F)cc1Cl)[C@H](C3)C2 101102564 BPIBIOIIJZPFME-CWKZMSMFSA-N 457.995 4.135 0 1 JIAF O=C1[C@@H](Oc2cn3c(-c4ccc(OC(F)F)cc4)nnc3cn2)[C@@H](c2ccc(F)c(F)c2)N1C1CC1 103303427 NWJYDZNWZUIDSH-RTWAWAEBSA-N 499.424 4.164 0 1 JIAF COc1ncc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1Cl 114345550 SHFIJZVQMKWQNN-CYBMUJFWSA-N 476.924 4.211 0 1 JIAF Cc1ccc([C@@H](C)NC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cn1 114867679 ONWPRCYUJMNGHK-OAQYLSRUSA-N 469.589 4.387 0 1 JIAF NC(=O)c1ccc(-c2nccc3c(-c4cncc(N)c4)cccc23)cc1NC1CCC(O)CC1 145575864 WAVCCNXJCGIORT-UHFFFAOYSA-N 453.546 4.360 0 1 JIAF NC(=O)c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12 225082565 HFFASXVMPOVFDT-UHFFFAOYSA-N 478.477 4.277 0 1 JIAF O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)(O)O)[C@H]2CCCN2[C@H]1c1ccc2ccccc2c1 261130068 KYRFXCZAOWHNCK-VPBXCIAMSA-N 480.501 4.017 0 1 JIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1 586931690 JHPAYRKRVALTCA-UHFFFAOYSA-N 478.290 4.174 0 1 JIAF CNS(=O)(=O)c1ccc(CCc2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)cc1 586947117 SRFDDTLGZNYTKS-UHFFFAOYSA-N 480.428 4.444 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(OCCN(C)C)cc3[nH]2)C[C@H](C)O1 586968129 JZBSBJYHGRRJMJ-ROUUACIJSA-N 492.649 4.352 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)O)cc2[nH]1)OCc1ccccc1 587203827 MJICTMVFDSKTNB-QFIPXVFZSA-N 473.485 4.362 0 1 JIAF COc1cc2c3c(c1)O[C@](CCCCC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587433014 OLQJVUYBSRHBIJ-HYGPGOAJSA-N 461.555 4.028 0 1 JIAF COC(=O)c1cc(Br)c(O)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587540059 ZQKNVODIURXSJN-DYESRHJHSA-N 471.259 4.350 0 1 JIAF O=C(O)[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587546011 NLTVPPUQMLRQRN-SFYKDHMMSA-N 483.270 4.248 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(OC)cc21 587772404 VJAGHZCMUCAKTQ-AMXDTQDGSA-N 461.331 4.183 0 1 JIAF N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(NC(=O)OCc3ccccc3)c(N3CCOCC3)c2)cc1 653721411 NXKYPBDDPFDALC-BJKOFHAPSA-N 486.572 4.339 0 1 JIAF COc1ccc([C@]2(c3c[nH]c(C(=O)NCc4ccco4)c3)NCCc3ccc(F)c(C)c32)cc1 962377724 SBTXBNMZIKUQGC-HHHXNRCGSA-N 459.521 4.431 0 1 JIAF Cc1cccc2nc([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c(Br)n12 962693289 ACUFRLHXPZPALO-HIFRSBDPSA-N 472.236 4.251 0 1 JIAF COc1ccc(OC2=C(C)Oc3cc(O)ccc3[C@@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)cc1 962897300 CMXCNWOSWCFURU-BKMJKUGQSA-N 463.461 4.085 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@](CSc1nc(O)c3c(n1)CCCC3)(c1ccc(F)cc1)NCC2 962933342 UMCLGJLWOADGOJ-MHZLTWQESA-N 492.620 4.084 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(Cc1ccccc1)c1ccccc1N 963136475 FSKIDHGNHOGFND-CJFMBICVSA-N 465.575 4.458 0 1 JIAF COCc1cc(O)nc(SC[C@]2(c3ccccc3F)N[C@H](C)Cc3c(OC)ccc(OC)c32)n1 963612084 RXUMMDHFLMHGDJ-SGANQWHYSA-N 485.581 4.055 0 1 JIAF COc1cc(OC)cc([C@]2(c3cccc(OC(C)=O)c3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1 963613247 UTUIRNPKVXLJCK-HPGBDJQBSA-N 477.557 4.472 0 1 JIAF COc1cc2c(cc1OC)[C@@H]([C@@H](OC)C(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808888 URJHNQYBYYRLAC-ZCYQVOJMSA-N 450.535 4.165 0 1 JIAF CNS(=O)(=O)c1ccc(N2CCCC2)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 1772626217 QUURBAHYFPLKMK-UHFFFAOYSA-N 458.975 4.126 0 1 JIAF COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)c3ccccc23)cc1 1857564976 OBJQDSKJODWDEL-VWLOTQADSA-N 492.553 4.463 0 1 JIAF O=C(O)c1cc(NS(=O)(=O)c2ccc(OCC3CCOCC3)c3ccccc23)ccc1F 1857585380 ABQPCBCCVCGGRB-UHFFFAOYSA-N 459.495 4.283 0 1 JIAF CN1CCN(CC(=O)Nc2ccc3ncnc(Nc4ccc(Cl)c(C(F)(F)F)c4)c3c2)CC1 1857744601 MJVUKACUEAIXAI-UHFFFAOYSA-N 478.906 4.232 0 1 JIAF COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1 1857753711 CIKHZDKMTDPCLM-UHFFFAOYSA-N 469.498 4.441 0 1 JIAF Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc([C@H](c3ccccn3)N3CCCCC3)ns2)[nH]1 1857756002 JGQWCDPUDLKBMX-QFIPXVFZSA-N 471.594 4.020 0 1 JIAF NC(=O)c1cnc2c(N[C@H]3C[C@H]3F)cc(=Nc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)[nH]n12 1857770756 UMHAGOZMLWBAGB-SJORKVTESA-N 488.420 4.341 0 1 JIAF CC(=O)O[C@@H]1C[C@@]2(C)C=CC[C@@]3([C@H](O)CC[C@](C)(C4CCCC4)[C@@H]13)[C@@]2(O)CCC1=CC(=O)OC1 2356368269 NULUXOAYISTFMJ-OXUUQTGRSA-N 472.622 4.236 0 1 JIAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356459764 YATGOOKAKMOJRD-BZHHFEGWSA-N 458.639 4.300 0 1 JIAF CC(C)(O)[C@@H](O)CC[C@H](CO)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356630774 CZFZDSXRUODOJQ-APEQLGBQSA-N 490.725 4.488 0 1 JIAF O=C(OC[C@H](O)[C@H](O)[C@@H](O)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1 17355055 RCGWQIOZNPGMCK-KMDXXIMOSA-N 484.639 4.119 0 3 JIAF COCCOC(=O)N1CCCC[C@@H]1c1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)no1 61896029 MCESEXXDBSLILY-QGZVFWFLSA-N 456.326 4.221 0 3 JIAF CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2 95569576 GHMZUMVDAGFQTQ-BTYSJIOQSA-N 490.600 4.020 0 3 JIAF COc1cc2nc(N3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC 601647 OQDVCLJHYBLHNT-UHFFFAOYSA-N 497.599 4.100 0 1 JIAF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4053469 SNHGSJHNGSYFGO-UPVQGACJSA-N 476.529 4.129 0 1 JIAF CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nnn[nH]1 13742163 WGSANBSCNIOVJF-UHFFFAOYSA-N 480.484 4.389 0 1 JIAF COc1cc(/C=C2/CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)c2ccc(O)cc2)ccc1O 14642354 NYOJCGUMMQIVQV-HPMYTTEASA-N 478.497 4.449 0 1 JIAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)c4)c3)cc12 14961789 ONYHXSRUAIWPON-DEOSSOPVSA-N 471.605 4.261 0 1 JIAF N=C(N)c1ccc(OCCCCCOc2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)cc2)cc1 26745805 HRVAWGMMOAKYTG-UHFFFAOYSA-N 456.550 4.426 0 1 JIAF Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CCC(=O)NCCCn3ccnc3)cc2)n1 35802426 NDOXNGZEFLBCLV-UHFFFAOYSA-N 485.596 4.208 0 1 JIAF CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2OC)[C@H]1c1ccc(CO)cc1 36376132 QKEQINIINSKVRG-FTJBHMTQSA-N 458.558 4.195 0 1 JIAF COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1N1CCN(C)CC1 40933424 RVJLRHLTXYUCLQ-UHFFFAOYSA-N 460.365 4.145 0 1 JIAF CCCCOC(=O)COC(=O)c1ccc(CNC(=O)c2coc(-c3ccc(C)cc3)n2)cc1 82069879 GURAMVBXHWRRBI-UHFFFAOYSA-N 450.491 4.080 0 1 JIAF C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82220122 FBOUMNOINZJFJG-XZZVZQAVSA-N 470.654 4.411 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688811 YNBGRPLIUXSJPN-RNHFSVANSA-N 467.610 4.041 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95691092 QXMKZAKCOIHKOR-UDCNLSRBSA-N 497.611 4.294 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(Cc2ccc(-c3ccccn3)cc2)CC1 95864811 ZCUGYRQXJWLUBG-AREMUKBSSA-N 482.628 4.419 0 1 JIAF CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272213 BTTPMBZRAKDLHK-BVAGGSTKSA-N 457.014 4.170 0 1 JIAF O=c1c2c(oc(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ncccn3)c1)C1CC1)CCCCCC2 100763698 LMGJQNVWIRQLDR-OAQYLSRUSA-N 481.574 4.137 0 1 JIAF Cc1c(-c2ccccn2)nc2cnccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21 118094485 BCIHRDVGHIQATL-UHFFFAOYSA-N 494.599 4.432 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@@H]2[C@@H](c2ccccc2)N(C(C)=O)[C@@H]1c1ccccc1 140776585 UXSRPVGADCBLKP-GZSIMCDXSA-N 490.629 4.446 0 1 JIAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)[C@H]2c2ccccc2OC)cc1 169694892 KIXSEVQCAAUYQM-RPWUZVMVSA-N 497.507 4.218 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)C)cc2)o1 169696047 QMRUQNAGEQMQEW-ZEQRLZLVSA-N 472.541 4.455 0 1 JIAF CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccc(F)c2)cc1 198842716 VIKIBHRZESFCHQ-UHFFFAOYSA-N 485.581 4.406 0 1 JIAF COc1cccc2cc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)C5(CCC5)C(N)=N4)s3)[nH]c12 217750375 VSSXRQAAJCYBLI-FQEVSTJZSA-N 464.012 4.482 0 1 JIAF O=C(O)CCC/C=C/C[C@@H]1[C@H]2CC[C@@H](O2)[C@H]1CNC(=O)CNC(=O)CCCCC1CCCCC1 261093786 DZRVXKRLDRZCHP-XKVJHSIFSA-N 476.658 4.354 0 1 JIAF COc1ccc(C(=O)Nc2ccc(OCCCN3CCOCC3)cc2)c(-c2cccc(O)c2)c1O 299855525 FTBBDZSGBKMOKE-UHFFFAOYSA-N 478.545 4.127 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 299873665 ADRSEVZHAARGPF-XKGZKEIXSA-N 464.324 4.009 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299876993 GOCRMADXWQBBSS-HVJHZFLKSA-N 462.587 4.146 0 1 JIAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 299881201 NOWFIZUACRGBIN-GPXNEJASSA-N 470.610 4.149 0 1 JIAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C[C@@H]1C 299885658 VUOJHSHIVWBYAP-MPZARTNMSA-N 451.435 4.204 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299885689 VVLFOYFYPDDBSV-XUVXKRRUSA-N 482.394 4.387 0 1 JIAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(O)nc(S)nc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587057850 XKGTYGJYDJIZNG-CYBMUJFWSA-N 478.361 4.219 0 1 JIAF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2c[nH]c(=N)[nH]c-2n1 587200037 UCEAWVAFICUAID-NRFANRHFSA-N 474.565 4.447 0 1 JIAF CCS(=O)(=O)c1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1 587231419 RANOWTWSTJJXDG-UHFFFAOYSA-N 464.547 4.246 0 1 JIAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587256725 PFBWKDNHGGTFGU-MRXNPFEDSA-N 462.472 4.436 0 1 JIAF COC(=O)C[C@@]1(c2ccc(OC)cc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352383 OCBCBIGRYZMVDV-AHWVRZQESA-N 466.461 4.366 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C2=C(Oc3cc(O)c(C)c(O)c31)[C@@H](O)Oc1ccccc12 587482454 DWRCNMPQKGETJU-NSOVKSMOSA-N 488.492 4.440 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597551 QXRRCESCRGDIKF-HOFKKMOUSA-N 476.481 4.170 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587676099 CDZPMJTWBSDOBA-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)Oc3cc(Br)ccc32)N1 587678758 CXYSVBRYAAHAPJ-LZVRBXCZSA-N 455.121 4.438 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)c1cccc(O)c1C(=O)c1c(O)cccc12 587833678 OWECQPWVYWDCGY-NSHDSACASA-N 454.295 4.370 0 1 JIAF N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F 653886883 AJGKSIDNLVRWTM-RVPKQNPDSA-N 455.406 4.145 0 1 JIAF CC(C)c1nn(C)c2c1[C@@](Cn1nnc(-c3cccc(C(F)(F)F)c3)n1)(C(C)(C)C)NCC2 962917024 YMVDFWWAHSSIQC-QFIPXVFZSA-N 461.536 4.303 0 1 JIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CC(=O)OC)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 962950566 NOXOGMNWPUFDOH-ZENTWMBTSA-N 455.599 4.498 0 1 JIAF COC(=O)C[C@@]1(C2CCCC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963419483 TWCGMBQOCGKTBV-WXVAWEFUSA-N 460.530 4.268 0 1 JIAF CON/C=C(\C(=O)Nc1ccc(Cl)cc1Cl)[C@]1(C)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963580847 NKZRFYBCQVQJBF-HXFREMBTSA-N 480.392 4.434 0 1 JIAF Cc1cc(-c2nc3ccc([C@@H]4CCN(C)C(=O)C4)cc3n2[C@@H](C)c2ccccc2)nn(C)c1=O 1772636281 OWUABZBCCQDSOO-GHTZIAJQSA-N 455.562 4.051 0 1 JIAF CC(C)(C)OC(=O)N1CC2(CCN(C(=O)c3cc(Cc4nnc(O)c5ccccc45)ccc3F)C2)C1 1857631021 LMNMXSZEVASZMR-UHFFFAOYSA-N 492.551 4.148 0 1 JIAF CC(=O)N[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21COC(C)=O 2356504699 BLVDGFIHSZVSHY-FBPAINACSA-N 472.670 4.480 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)[C@@H](CC[C@]12C)C(C)(C)[C@@H](O)C[C@H]3O 2356585268 KINGYHPWIGODKK-ZFEMOSBJSA-N 492.741 4.442 0 1 JIAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(F)c(F)c2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356679066 DWQFHNFCQHTURR-IYRWYFENSA-N 493.476 4.131 0 1 JIAF COc1ccc([C@H]2C=CCN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2cccc(F)c2)cc1 18021584 QZHHNLYINPZOFI-AREMUKBSSA-N 494.588 4.473 0 3 JIAF COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 776885 QEOUAXCFTKCNLJ-HXUWFJFHSA-N 488.540 4.368 0 1 JIAF COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)c(Cl)c1[C@@H](NC(C)=O)CC2 1631533 YCIZNFRTSAERPZ-ZDUSSCGKSA-N 468.333 4.178 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)N(C)Cc1ccccc1)[C@@H](c1cccs1)N(C)C2=O 4760004 FETJWNQDKRITRP-XZOQPEGZSA-N 450.560 4.334 0 1 JIAF Cc1cc(C)c(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c(C)c1 13606646 CPPNLMBHDVESPV-UHFFFAOYSA-N 486.660 4.244 0 1 JIAF COc1ccccc1COc1ccccc1OCCNCCOc1c(OC)cccc1OC 13676656 KBOJVHFVCIFMSG-UHFFFAOYSA-N 453.535 4.339 0 1 JIAF CCCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746940 BSMQWDCPKODFQI-WDDWZANVSA-N 496.604 4.304 0 1 JIAF O=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2ccsc12 28367022 HMWUEOQAHKJQTK-UHFFFAOYSA-N 472.206 4.101 0 1 JIAF COc1cc(CN2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)ccc1F 45202383 OXUNIQNFLKMORM-HXUWFJFHSA-N 450.514 4.020 0 1 JIAF CCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 45495028 OPUYNBRINFEHOC-UHFFFAOYSA-N 459.999 4.280 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198113 PVHCVWRROHAVCD-XZOQPEGZSA-N 491.588 4.375 0 1 JIAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)/C=C/c1ccccc1OCC 82199075 QIYZLRDKHUNWND-NVECHQRWSA-N 474.642 4.208 0 1 JIAF COc1ccc(-c2csc(NC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C)n2)cc1 84688412 UANFYVVHKDEOGE-FQEVSTJZSA-N 473.620 4.459 0 1 JIAF CCOC(=O)C(CCCOc1cccc(OCCN2CCCCC2)c1C(=O)CC)C(=O)OCC 95559048 WYISHPBOTRAZNP-UHFFFAOYSA-N 477.598 4.045 0 1 JIAF COc1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3c(OC)c(OC)c(OC)cc23)cc1 95591942 LETJILUJAJVEHV-UHFFFAOYSA-N 481.526 4.144 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95702393 DMMXCSAWZFJMNJ-WJIQLTTISA-N 499.611 4.244 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1cccc(F)c1 95733881 SHPIGGYHGMASQB-XFAGBWLFSA-N 496.583 4.172 0 1 JIAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncc(C)cn5)ccc42)C3)nc1 96283995 SEGKTHKDKIHNOM-AREMUKBSSA-N 483.616 4.010 0 1 JIAF COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1 100108558 IVAIQDPURPPSLV-OCYIUTNCSA-N 470.573 4.036 0 1 JIAF O=C(CC1CCOCC1)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636773 HEQZCYAFIZQAND-SZPZYZBQSA-N 455.643 4.111 0 1 JIAF C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOC[C@@H]3C)oc12 116737599 VQWOCXCGQZRSOO-GJZGRUSLSA-N 471.504 4.171 0 1 JIAF CC(=O)NC1=NN(C(C)=O)[C@]2(C[C@H](c3ccccc3)N(C(C)=O)[C@@H](c3ccccc3)[C@@H]2C)S1 169315876 HQXOHWFAKJJYIM-VXAJDVPFSA-N 464.591 4.056 0 1 JIAF COCc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695767 IVUPFFCTUPRPRN-XZOQPEGZSA-N 461.518 4.080 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3S(C)(=O)=O)cc2)o1 169696593 PHZQMMYDZVQLJA-DHIUTWEWSA-N 479.554 4.157 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)cc1 218793272 LAPFCMAWXHJNDO-SGLJDDLJSA-N 496.673 4.289 0 1 JIAF Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)NCCCO)sc23)c1 219987443 XAQMEOPJZXSVTD-UHFFFAOYSA-N 451.504 4.355 0 1 JIAF C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@](C)(c1ccccc1O)[C@@H]3O[C@]2(C)c1ccccc1O 299825770 NIRCFROYPMCDPY-DYIJDPQUSA-N 461.514 4.220 0 1 JIAF CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cc2)C2CC2)C1 299827508 KHQYOJGTMKRDLI-YTFSRNRJSA-N 457.659 4.099 0 1 JIAF Cc1ccc(C2(NC(=O)c3ccc4nc(N[C@H]5CC[C@H](O)CC5)c5nccn5c4c3)CC2)cc1 299845034 DYKHPUDSEYVCKM-MEMLXQNLSA-N 455.562 4.325 0 1 JIAF CCOC(=O)c1cc(Br)c2nc(-c3ccc(NS(=O)(=O)C(C)C)cc3)[nH]c2c1 586947754 DRHRWYVZHYRICN-UHFFFAOYSA-N 466.357 4.319 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c(C[C@H](NC(C)=O)c3ccc(Br)cc3)nc2c1 586986046 UYBJMFSBIHLWJM-HNNXBMFYSA-N 450.720 4.185 0 1 JIAF COc1ccc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c(Cl)n1 587083688 GKUQKPGGAPSHBM-UHFFFAOYSA-N 490.995 4.287 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@H](O)NC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C)O2 587372295 KFTOIOHRAHYMNH-ATFKENPJSA-N 489.399 4.464 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587596224 RJWNMWSQYRHPMK-ZEQKJWHPSA-N 474.513 4.374 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C(Br)=C(/Br)C(=O)O)N1 587671258 PWQUPFMCOYGQIS-YRULFQBXSA-N 471.946 4.250 0 1 JIAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)(F)Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587706640 RKAIFKNKMDDMMK-VVVCHXIZSA-N 464.713 4.199 0 1 JIAF Cc1nc(O)c(I)cc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587740548 YGOUBXGSEPHDSA-WNWIJWBNSA-N 491.142 4.400 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587795700 RIBDNTRGJYNLLQ-IPQOISQHSA-N 482.346 4.473 0 1 JIAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587847525 GKCQJZZRNYWTKW-ASSNKEHSSA-N 468.388 4.139 0 1 JIAF COc1ccc([C@@H](O)[C@H](C)c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cc1 587937838 QOCFCLFSYMYGDY-WNSKOXEYSA-N 467.547 4.218 0 1 JIAF Cc1cc(OCc2nnc(SC3CC3)n2-c2cccnc2)ccc1CNCc1ccccn1 621485981 XFZVHOIKEAOTTR-UHFFFAOYSA-N 458.591 4.489 0 1 JIAF CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N2NC=NC2=N1 653765599 KURWWLDUBPUNRE-RUZDIDTESA-N 474.528 4.106 0 1 JIAF O=C([C@@H]1Cc2ccccc2[C@@H](c2ccc(-n3cccn3)c(Br)c2)N1)C(F)(F)F 962727926 BFFAILFWYZEVKR-FUHWJXTLSA-N 450.258 4.370 0 1 JIAF COc1ccc2c(c1OC)[C@@](c1ccc(C)cc1)(c1nccn1C)N(C(=O)c1ccccc1N)CC2 963147782 ZPKFDROBNPLYDR-LJAQVGFWSA-N 482.584 4.318 0 1 JIAF COC(=O)c1cn2c(C)c([C@@]3(C)N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)sc2n1 963185692 PTPYETXHWOSNED-YJYMSZOUSA-N 487.887 4.025 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2cc(-c3ccccc3Br)no2)N1 963237242 XBFOVRZKLKLQTB-FPOVZHCZSA-N 450.292 4.341 0 1 JIAF C[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CC4)c3)ccc21 1772571839 HETHIRVCVHMSMQ-OAQYLSRUSA-N 496.659 4.477 0 1 JIAF O=C(CCN1C[C@H]2CC(F)(F)C[C@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857583886 JWWQODKJOBWTAG-OKILXGFUSA-N 489.617 4.371 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)N1CCCCC1 2356311751 NRSYVEVGWNSPGX-VQSORVGOSA-N 469.651 4.023 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]12C 2356329228 YNBSFMHIDVFUJB-LWGMOKDRSA-N 492.741 4.442 0 1 JIAF CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@H]3CNCc2ccc(CO)o2)nc(-c2ccncc2)n1 2356826729 HJRMWQCCUBHPAX-HWBMXIPRSA-N 475.637 4.495 0 1 JIAF COc1ccc(CN2C(=O)[C@@H](CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1 36382412 MOYMCIDYJOTZKY-XMMPIXPASA-N 486.620 4.185 0 3 JIAF COc1cccc([C@H](c2nnnn2C2CCCC2)N2CCN(C/C=C/c3ccccc3)CC2)c1OC 72102006 LKZSFKIRKJEJRB-CJVCNUQRSA-N 488.636 4.226 0 3 JIAF Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)c(I)cc12 593851 OWSDGJZTQLIGLS-UHFFFAOYSA-N 463.271 4.357 0 1 JIAF CC[C@@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(Br)ccc1OC 773562 AOOAYVYMGZOMHM-OAHLLOKOSA-N 463.303 4.420 0 1 JIAF COc1ccc(CN2CC(=O)N3[C@@H](c4cccc(OC)c4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 15953680 JAAKTFVBDMNVRA-NAKRPHOHSA-N 481.552 4.070 0 1 JIAF biogenic C[C@]1(C(F)(F)F)CN(c2cccc[n+]2[O-])c2cc(S(=O)(=O)c3ccccc3)ccc2O1 26655410 WUAKGHLZNRFPCS-HXUWFJFHSA-N 450.438 4.004 0 1 JIAF O=C(OCCF)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF 26825324 JFMYYNPBZLJDKB-MLHJIOFPSA-N 463.306 4.100 0 1 JIAF COc1cc(CC(=O)O)ccc1OCCCOc1ccc(CC(=O)N(C)CCc2ccccc2)cc1 28712394 RRSALJRHVDZKNB-UHFFFAOYSA-N 491.584 4.414 0 1 JIAF COc1ccc(C(=O)Nc2c3sscc-3n(-c3ccc(OC)cc3OC)c2=O)c(OC)c1 28714461 HOAXLRYFKOFHKQ-UHFFFAOYSA-N 472.544 4.352 0 1 JIAF O=S(=O)(c1cnc2ccccc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 36381537 ZMSAGRRYPBOOMP-UHFFFAOYSA-N 487.610 4.417 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(Cl)c4)ccc3CC[C@H]2O)cc1 40880080 TUJKWXNODHPYIC-DNQXCXABSA-N 485.005 4.481 0 1 JIAF COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(=O)c4ccccn4)cc23)cc1Cl 45496433 OSVFHFSXQMNPLN-UHFFFAOYSA-N 493.951 4.095 0 1 JIAF CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nc2ncccc2o1 82065386 RXMVSPDYCDXNDG-PMACEKPBSA-N 480.565 4.422 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 82157913 COQGXOPRUKTRJX-QYDRJVAWSA-N 498.604 4.449 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(OC)c(OC)c2)cs1 82195006 VXGHQQYQONFNKN-QRFRQXIXSA-N 461.628 4.100 0 1 JIAF CN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2cccc3ccccc23)CC1 95558420 SMEPDBUGUBZRQN-UHFFFAOYSA-N 453.995 4.432 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)C[C@@H]4CCOC4)c(OC)nn23)c(OC)c1 95579359 FVXWEXLIZAIKIG-KRWDZBQOSA-N 487.622 4.488 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95687130 WHHLNRNHMOTLCF-FYQCMVGJSA-N 493.648 4.084 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O 95836315 ALVYOVUUQJABQS-YTZAWJCFSA-N 498.599 4.032 0 1 JIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@@H]34)cc2)c1 95874568 XQRLPPPQDJOZNQ-GSLIJJQTSA-N 482.671 4.337 0 1 JIAF CCOC(=O)[C@@H]1CS[C@@]2(C(=O)Nc3ccc(Br)cc32)N1C(=O)c1ccc(Cl)cc1 96908988 ZZEPVIBLHIVGMP-JXFKEZNVSA-N 495.782 4.028 0 1 JIAF C[C@H](CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 169621730 QZONSSHZQMQWEL-GESPOBMWSA-N 450.660 4.475 0 1 JIAF COCCOc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696093 OOHZIIPXCQADAM-ZEQRLZLVSA-N 494.613 4.094 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(O[C@]4(C)CCN(C(C)C)C4)cc2OCC3)n(C(C)C)n1 204428166 TVEJVSDZMVCRAM-RUZDIDTESA-N 450.587 4.342 0 1 JIAF C[C@@]1(c2sc(C(=O)NCc3cccc(F)c3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1 217748565 JLRPPESKRIYDBK-NRFANRHFSA-N 498.045 4.174 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Br)n2)c(F)c1 224850680 LKXAGTZJIJVNJA-UHFFFAOYSA-N 479.375 4.371 0 1 JIAF CSc1cccc(NC(=O)CCc2c(C)nc3nc(C(=O)Nc4ccccc4)nn3c2C)c1 299871205 YBISAAOJVAUCND-UHFFFAOYSA-N 460.563 4.287 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Br)c(C)nc2[nH]1 586983792 CIOIUSGAIGIOAB-AWEZNQCLSA-N 452.150 4.211 0 1 JIAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587035497 VOWHRYMGOBLZLV-MRXNPFEDSA-N 456.593 4.299 0 1 JIAF O=c1cccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)n1CCOc1ccccc1Cl 587063952 FZIVZBDCFKZYQY-UHFFFAOYSA-N 497.882 4.418 0 1 JIAF Nc1ncc2c(n1)C[C@H](c1ccco1)C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335941 MWYBSCPVVJNYGT-UVJUKZLASA-N 457.461 4.481 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)C1)O2 587393827 NQRZEUFREXBKJH-PWUYWRBVSA-N 498.535 4.389 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)N1CCN(c3ccccc3)CC1)(c1cn(C)c3ccccc13)O2 587402146 ZBNSUBJBPXOUIP-SSEXGKCCSA-N 494.595 4.278 0 1 JIAF Cn1c(CO)cnc1SC[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567759 BXUHTPPIPSNHJK-NVQXNPDNSA-N 492.528 4.407 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587580645 CKWCUUWJTORQNE-VSPOGIRPSA-N 470.525 4.307 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1)OCC(C)(C)CO3 587608663 LJVOCPXEFSAQGC-CORFKVJBSA-N 494.540 4.081 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H]3C2)N1 587757628 AUFGXYCUSRRSHW-KALXEHGXSA-N 483.378 4.048 0 1 JIAF COc1ccc([C@]2(c3c(N)nc4n3CCC4)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587775666 SZJUWTRHFNAEPQ-NPMABZOXSA-N 471.374 4.148 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(C[C@H](OC(C)(C)C)[C@H]1n1cccn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633305 VDRAAYIWIPMGFN-FEEANGJJSA-N 497.592 4.356 0 1 JIAF CC(C)(C)OC(=O)NCCc1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962637044 KHKSXVIWTOCIDD-FIPFOOKPSA-N 475.589 4.490 0 1 JIAF COc1ccc2c(c1OC)[C@@](c1ccccc1)(c1cccnc1O)N(C(=O)c1ccccc1N)CC2 963137169 GLTDRDQYOQYCHK-GDLZYMKVSA-N 481.552 4.377 0 1 JIAF Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1 1772581147 LICJOAWXMPKZSX-UHFFFAOYSA-N 450.616 4.201 0 1 JIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cnc2cc[nH]c2c1 1772608280 BPPRWALAPUCYRT-UHFFFAOYSA-N 459.594 4.476 0 1 JIAF O=[N+]([O-])OCCCOc1ccc(Nc2ncnc3c2cnn3-c2ccc(Br)cc2)cc1 1772644470 SUZAKYRBQSZOPB-UHFFFAOYSA-N 485.298 4.299 0 1 JIAF Cc1nc(N(C)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1 1772656657 OHNWSWSUMDWFSA-UHFFFAOYSA-N 464.643 4.178 0 1 JIAF CN(CCCOc1ccc(C(C)(C)C)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 1857549999 QEQCYIBMMZBKGI-RUZDIDTESA-N 458.553 4.143 0 1 JIAF COCc1cnc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccnc2OC)c1 1857568940 VADCYSRNCZOBNR-UHFFFAOYSA-N 484.503 4.210 0 1 JIAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)CCNC2 1857618370 SPUKPQNORFYIFJ-UHFFFAOYSA-N 480.663 4.398 0 1 JIAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)[C@H]5C[C@@H]5C4=O)sc23)c1C[C@@H]1CNC[C@@H](C)O1 1911577917 JLPZIAGJKHDMOQ-UMRWDKDBSA-N 496.032 4.349 0 1 JIAF CC1(C)O[C@@]23C[C@H]1C[C@H](OC(=O)c1ccoc1)[C@]2(C)[C@H](OC(=O)c1ccoc1)CC[C@]3(C)O 2356711403 XTSYDGXYRUWSFF-LKMPLYSGSA-N 458.507 4.132 0 1 JIAF O=C(Nc1ccc(F)c(Cl)c1)c1cc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)on1 61898788 SVQAZLKGIQOOCV-CQSZACIVSA-N 463.918 4.288 0 3 JIAF C(=C/c1ccccc1)\CN1CCN([C@H](c2cccs2)c2nnnn2Cc2ccccc2)CC1 72134182 YRCAAZQLWVSWGN-ASMRFQJGSA-N 456.619 4.203 0 3 JIAF O=c1c2cc(I)ccc2nc(SCc2nncs2)n1Cc1ccccc1 1660367 DEDGHERLFSPWJO-UHFFFAOYSA-N 492.367 4.193 0 1 JIAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 2487556 RJSBBIDPTAAWKH-OAQYLSRUSA-N 457.546 4.036 0 1 JIAF CCOC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@H]1c1ccc(OC)cc1 3799555 LCNLJVWYYVXGMI-RTWAWAEBSA-N 462.543 4.118 0 1 JIAF Cc1ccc(N2C(=O)[C@@H](Cc3ccccc3)N=C2N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1 9644347 FKSHSQYPGGHILC-RUZDIDTESA-N 496.611 4.164 0 1 JIAF C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1)C(F)(F)F 13760197 GXSHSLVNXHHNQC-OAQYLSRUSA-N 464.465 4.465 0 1 JIAF CC[C@@H](C)c1ncc(CNCCOC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28569225 RVFSZFLJRWJHQF-CYBMUJFWSA-N 453.427 4.434 0 1 JIAF O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)N[C@@H]1CCc2ccccc2[C@H]1Cc1cccnc1 29399961 ZKNCAYYYRHDGGY-CLJLJLNGSA-N 495.627 4.231 0 1 JIAF O=S(=O)(N[C@@H]1[C@H]2CC[C@@H]1Cc1ccc(/C=C/CN3CCOCC3)cc1C2)c1ccc(Cl)s1 35835261 JLUUIRBCSWTDEQ-JWHAMNRESA-N 493.094 4.219 0 1 JIAF CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccc(Cl)cc4)ccc3N2C1 35974711 OBUDOLWMYFSIPW-KRWDZBQOSA-N 488.009 4.013 0 1 JIAF C[C@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(CN)cc1 36330441 CWDMNHRPPUTQRX-NDEPHWFRSA-N 467.573 4.265 0 1 JIAF Cc1cc(C)cc(Sc2c(Cn3cnc(C)n3)c(C)[nH]c(=O)c2I)c1 45283417 HNDQQGPGOQAHKB-UHFFFAOYSA-N 466.348 4.004 0 1 JIAF Cc1cc(C)c(COc2cc(NC(=O)Cc3cccnc3)ccc2N(C)S(C)(=O)=O)c(C)c1 45291374 GCSSQEKSOABCCR-UHFFFAOYSA-N 467.591 4.163 0 1 JIAF Cc1cc([C@@H](OC[C@@H](O)Cn2ccnc2)c2ccncc2)c2cc(Br)ccc2n1 49089385 FYRJDJUGHLMESD-AVRDEDQJSA-N 453.340 4.064 0 1 JIAF COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)C3)c2ccccn2)CC1 73137993 PSWXVBZJWHEKPU-UHFFFAOYSA-N 466.601 4.165 0 1 JIAF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N(C)CC)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143948 CZZTWFDWNFQIDB-SJORKVTESA-N 456.587 4.276 0 1 JIAF O=C1CCCN1CCCn1c(CCc2ccccc2)nc2c(NCCc3ccccc3F)ncnc21 82180911 CTAROCIDGAZICA-UHFFFAOYSA-N 486.595 4.418 0 1 JIAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82199189 NJJJTNVGYOKKLF-WIYYLYMNSA-N 499.048 4.080 0 1 JIAF CN(C(=O)[C@H]1CCCN(C(=O)Cc2ccc(Cl)cc2)C1)c1ccc(N2CCCCC2=O)cc1 84670813 BIMPMYHRAKTVAU-FQEVSTJZSA-N 467.997 4.301 0 1 JIAF CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1 95557556 FAMPZNLMZWHXDA-QGZVFWFLSA-N 477.074 4.435 0 1 JIAF Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1 95574352 HZMDOJYDKAZVJW-DHIUTWEWSA-N 462.598 4.268 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(Cc2ccncc2)CC1 95868537 PJILHGDAEFXGCK-HSZRJFAPSA-N 489.645 4.111 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95878750 GIZIALDZCCRAES-CUHUQNRHSA-N 456.514 4.170 0 1 JIAF C/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@H](CCO)COC(C)=O 95919112 GNSIYVQSUYJKLR-RTXPVSPMSA-N 476.610 4.463 0 1 JIAF biogenic,in-vitro COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4[C@H]5COC[C@H]45)c(OC)nn23)c(OC)c1 100626683 GBVRFIREAVHHRN-RTBURBONSA-N 499.633 4.344 0 1 JIAF C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC[C@H](c2cccc(C(=O)NC3CCC3)c2)C1 116977986 JWZRJXPZKTULEQ-XLIONFOSSA-N 474.609 4.068 0 1 JIAF Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)c(F)c1 118258025 XMPNZDWSSQEZEJ-HNKPZJSLSA-N 477.367 4.441 0 1 JIAF COc1cccc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c1C 118879393 JXXRMCOYDPMQEY-BKFWDETESA-N 484.600 4.258 0 1 JIAF in-vitro C[C@@H]1CN(c2scnc2-c2nc3cc(Cl)ccc3[nH]2)CCN1C(=O)CN1CCc2ccccc21 143677046 XVAOWRWKDAWWOF-MRXNPFEDSA-N 493.036 4.440 0 1 JIAF COc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1=O 147809085 UJVSOLWREPSHKG-IBGZPJMESA-N 487.535 4.002 0 1 JIAF O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1)Nc1cccc(Cl)c1 299868279 ZOOPLCLHENESFX-XKZIYDEJSA-N 461.905 4.450 0 1 JIAF CC(C)(C)NC(=O)[C@@H](c1cccc(F)c1)N(C(=O)Cn1nnc2ccccc21)[C@H]1C[C@H]2CC[C@H]1C2 473094047 VGLWTRIQLANXII-WVAJTSAMSA-N 477.584 4.244 0 1 JIAF O=C(O)c1c[nH]c2ccc(C(F)(F)F)cc2c1=Nc1ccc(NCCCN2CCOCC2)cc1 473145898 BUEOVKRGLJNKPN-UHFFFAOYSA-N 474.483 4.252 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@]4(C)C=C(c5ccccc5F)NO4)[nH]c3c2)cc1 587156101 MAQITVICNZYXDA-XMMPIXPASA-N 480.521 4.303 0 1 JIAF Clc1cc2nc(-c3cc(I)ccc3I)[nH]c2cn1 587178608 GYJDQSREKNMLTN-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587334351 ULDKTFIBLXVPCH-PXDATVDWSA-N 494.862 4.160 0 1 JIAF CCOC(=O)C[C@@]1(C2CCN(C(=O)OCc3ccccc3)CC2)CC(=O)c2cc(C)cc(N)c2O1 587394763 IUPLMPRSYWHTDD-HHHXNRCGSA-N 480.561 4.283 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1c(N(C)C)[nH]c4cccc(I)c14)[C@@H](C2)C3=O 587428722 QIUGOUGXSNMCBL-FKIZINRSSA-N 474.298 4.336 0 1 JIAF COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC 587505584 PKGZASIXXKLGIP-MHZLTWQESA-N 492.503 4.035 0 1 JIAF COC(=O)c1cc(Br)c(O)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587540061 ZQKNVODIURXSJN-UTKZUKDTSA-N 471.259 4.350 0 1 JIAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CSc1nnnn1C 587611078 FFCBNLPADLLQAD-PXDATVDWSA-N 490.541 4.094 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c(=O)c3ccccc23)cc1OCC 587668868 HHWZVYYUFMTLSY-INIZCTEOSA-N 481.549 4.414 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)[C@@H](CN1CCOCC1)CC2 587775538 SZPNXWJUIRLSAR-JTJQLJSMSA-N 490.461 4.460 0 1 JIAF c1ccc2[nH]c(-c3ccc(Nc4nc(=NC5CCCCC5)nc(N5CCOCC5)[nH]4)cc3)nc2c1 653830151 QHPKWLBYPSQHFM-UHFFFAOYSA-N 470.581 4.162 0 1 JIAF Cn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1 653849087 OMUNPUZBDSTLJV-UHFFFAOYSA-N 457.456 4.247 0 1 JIAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@]2(c1ccc2c(c1)OCCO2)C1CCNCC1 962693591 CPCXNVAWUGJPHO-FNZWTVRRSA-N 454.611 4.204 0 1 JIAF CN1CCN(Cc2ccccc2[C@]2(c3ccccc3Cl)N[C@H](C(=O)O)Cc3cccc(F)c32)CC1 962903560 MPTGKVKBQHAYBX-LBNVMWSVSA-N 494.010 4.117 0 1 JIAF O=C1C[C@@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2cc(Br)cc(Cl)c2O1 962978574 RYZSJGAPMCGKKZ-KPZWWZAWSA-N 493.087 4.186 0 1 JIAF O=C1O[C@@H](C[C@@]2(c3ccc(-n4ccnc4)cc3)NCCc3c(C(=O)O)cccc32)c2ccccc21 963130600 KTZVXOCTXSYYCT-LSYYVWMOSA-N 465.509 4.262 0 1 JIAF COC1=C(Br)[C@@]2(CC1)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N 963152313 ZRUAYACQUSDGMS-HSZRJFAPSA-N 473.367 4.227 0 1 JIAF COCc1cc([C@@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)ccc1OC 963161307 YVEGRGLZJOUOOX-NDEPHWFRSA-N 476.573 4.403 0 1 JIAF CC(C)(C)c1cc(NC(=O)c2ccc(C(=O)NCCCNC(=N)N)cc2)cc(C(C)(C)C)c1 1772623691 QQTNXDVIIVNMJC-UHFFFAOYSA-N 451.615 4.137 0 1 JIAF C[C@H]1C[C@H]2C[C@@H](C1)C[C@H](N1[C@H]3CC[C@@H]1C[C@H](n1c(=O)c(N4CC[C@@H]4C(=O)O)nc4ccccc41)C3)C2 1772628651 ZHAKSJXRYXIJIF-FWVOXTDISA-N 490.648 4.443 0 1 JIAF COc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccccc4)cc3)c12 1857571518 QHLNDDFXDQILIC-HXUWFJFHSA-N 487.531 4.100 0 1 JIAF O=C1NC(=O)/C(=C\c2ccc(OCc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)cc2)S1 1857648915 AKJBOEZCLLPJKT-FYJGNVAPSA-N 473.485 4.428 0 1 JIAF C[C@]1(CC2CCCCC2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@@H]1O 2356457638 WIYQHFQDZUFOAT-VXQMPNGUSA-N 482.529 4.016 0 1 JIAF C[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356858589 TVNLAWCTCXPKQY-OUPDVVDFSA-N 489.697 4.469 0 1 JIAF CC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 791272 XMRVCYMXMKJWTP-VSJOZVSVSA-N 468.642 4.084 0 1 JIAF C[C@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nnnn21 13584236 AYCHCVUKHOSWTG-KRWDZBQOSA-N 453.127 4.379 0 1 JIAF O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCc2ccc3ccccc3n2)cc1 13821962 SEIYTUXVBUEZJL-UHFFFAOYSA-N 490.479 4.353 0 1 JIAF CCCCN1C(=O)[C@@H](CC(C)(C)O)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 28817809 IRXUDUAPLGUWQS-RUZDIDTESA-N 493.648 4.102 0 1 JIAF Cc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1 29126072 GRVBENWAFTWPOR-FQEVSTJZSA-N 483.461 4.439 0 1 JIAF CCOCCOc1cc(-c2ccccc2)ccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1 71405086 LWEBUIWNAVSZAT-UHFFFAOYSA-N 480.630 4.421 0 1 JIAF COc1cc2c(=O)c(-c3nnn(Cc4ccccc4)n3)cn(Cc3ccc(Cl)cc3)c2cc1OC 73222792 HOVSDONSOQKVEY-UHFFFAOYSA-N 487.947 4.422 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072981 XEVXDKUTFPZPAX-QFIPXVFZSA-N 456.656 4.433 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(NC(C)=O)cc2)cs1 82195060 SMIRFIILKRIYLN-WEYGHZABSA-N 458.628 4.041 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1c(-c2ccccc2)noc1C 82198812 QVJYVJFEYZZGKD-PKTZIBPZSA-N 485.625 4.373 0 1 JIAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@H](c1ccccc1)CN2 82224468 VPMNYCZRYFTJFB-IBGZPJMESA-N 457.361 4.202 0 1 JIAF C/C=C(\CCO)C(=O)O[C@]1(C)CCC[C@@H](c2ccnc(N)c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 85594668 OCTILYPJAXQGIL-VSKXIXGRSA-N 490.556 4.042 0 1 JIAF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(C3=CCCC3)cc2C1=O 95699660 JJOVWKSYGTVCJK-YDIMBITNSA-N 478.593 4.033 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95875283 PCAKQQXPEFUFIK-NXCFDTQHSA-N 478.543 4.483 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95875285 PCAKQQXPEFUFIK-CYXNTTPDSA-N 478.543 4.483 0 1 JIAF O=S(=O)(c1cccc(F)c1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21 95878406 DMGGVEMWPZMOCA-AGILITTLSA-N 456.514 4.170 0 1 JIAF COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccno5)C4)C[C@@H]3C(=O)O)c2c1 96905693 YBUMEXWMOROAKM-BXFAMHEZSA-N 465.550 4.014 0 1 JIAF Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](O)[C@H](N)C3)n2)c1F 140277577 SCFVVTCJKWYEAW-IIBQFJFNSA-N 452.505 4.184 0 1 JIAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccc(C(F)(F)F)cc2O1 143412392 XSAGZOXSQQZXCA-GOSISDBHSA-N 478.471 4.469 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1CC(=O)c3ccccc31)CC2 144076247 SXPWDEOEZFDZDO-JOCHJYFZSA-N 473.500 4.383 0 1 JIAF CN(C)CCCN1C(=O)[C@@H](CCCN2CCN(c3ccccc3)CC2)C(=O)c2cc(Cl)ccc21 169319138 DDHUHFHROURHFF-QHCPKHFHSA-N 483.056 4.040 0 1 JIAF COc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2c1 223552404 PPYQHFMHFSENLU-OXJNMPFZSA-N 467.398 4.352 0 1 JIAF C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)/C=C/SC)[C@@H](C)[C@@]21C 257590402 WAJCGTCCWFRXDF-HHSZXPLASA-N 478.607 4.325 0 1 JIAF endogenous,in-man O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCC3)cc2)C(=O)O1)c1ccc(Cl)s1 299864730 SADWIRKXPDRIEI-IBGZPJMESA-N 470.982 4.153 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1 586958117 CZIMPCDXODABSD-NDEPHWFRSA-N 498.468 4.144 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586985276 UAQWTVYKTWVXGH-JTQLQIEISA-N 462.657 4.159 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Br)c(F)c(F)c2[nH]1 586999879 JWDCEIBNPGHMOE-UHFFFAOYSA-N 487.098 4.334 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3nc(Br)c[nH]c-3n2)c1 587047955 DCZBDAGFZPRQNG-VOTSOKGWSA-N 463.723 4.111 0 1 JIAF CCN1C(=O)C[C@@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)[C@@H]1c1ccccc1Cl 587062641 ZHGVFUCDINJBRK-UZLBHIALSA-N 462.941 4.353 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(CNC(=O)c3cccc(C(F)(F)F)c3)nc2c1 587111667 NUDVDZUVPKRRIH-UHFFFAOYSA-N 456.218 4.061 0 1 JIAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346408 BQXGCCSEGLEIPD-AHWVRZQESA-N 466.461 4.366 0 1 JIAF COC(=O)c1c(CNC(=O)OCc2ccccc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623498 UEEOTWBWYWSSSC-UHFFFAOYSA-N 457.284 4.020 0 1 JIAF CCOC(=O)c1c(C2CN(C(=O)OC(C)(C)C)C2)[nH]c2c1c(Br)cc1n[nH]cc12 587623722 MWVIBQJUVNLGKQ-UHFFFAOYSA-N 463.332 4.318 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587742182 QJIZSYSFRNZUFE-XSNXLBJMSA-N 461.375 4.375 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cn2cc(Br)c(C)cc2n1 587867042 QORWSKZHGNPLIM-UHFFFAOYSA-N 480.244 4.380 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 587871315 SRCJKRGHIWIVJB-UHFFFAOYSA-N 456.949 4.199 0 1 JIAF Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3ccc(Nc4ccccn4)cc3n2)cn1 653716257 HFQOUUWXDRYBFH-UHFFFAOYSA-N 467.455 4.268 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)C2(CC2)C1 962922919 KQWQILHNOIJNFI-CUNXSJBXSA-N 480.561 4.400 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(N1)C(=O)[C@@H](c1ccccc1)Oc1ccccc12 962985047 AOGBKEDOHQVFOU-UQJUWTFNSA-N 455.844 4.164 0 1 JIAF COc1cccc(CN2C=C[C@@]3(NCCc4nc5ccccn5c43)[C@@H](Cc3ccc(F)cc3)C2=O)c1 962988592 OZBBNEFSJLHNSJ-PWUYWRBVSA-N 482.559 4.238 0 1 JIAF CN1C=C(Cl)[C@@]2(C(F)=C1Br)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963136421 FNQRUBVWLOCISK-HUTHGQBESA-N 494.770 4.144 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCCN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)c1 1772598430 GSWHSCSDJCTXBW-KKSFZXQISA-N 462.941 4.111 0 1 JIAF c1cncc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)c1 1772637487 ZWRNWGSOEVSTSJ-IZLXSDGUSA-N 455.650 4.441 0 1 JIAF COc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nn2)cc1 1772649878 HVRWTSFSGHDVDF-UHFFFAOYSA-N 482.519 4.257 0 1 JIAF COc1cccc(-n2nc(C(=O)Nc3cc(F)cc(F)c3)nc2-c2cc(OC)c(OC)c(OC)c2)c1 1857632110 OPQSEDYSEUKHJC-UHFFFAOYSA-N 496.470 4.499 0 1 JIAF COc1ccc(C(/C=C/CN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2nccn2C)cc1 1857773759 MRHUBZSRKMWKBJ-JEXLWVAVSA-N 475.589 4.125 0 1 JIAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1O[C@H]1C[C@H](N)C1)n([C@H](C)c1ccccn1)c(=O)n3C 1911577657 SJZSANRUEJZJLR-KBAYOESNSA-N 484.560 4.033 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCN1CCCC1=O 4296870 IMVIGYKZCBOETQ-LADGPHEKSA-N 487.959 4.098 0 1 JIAF O=C(O)C[C@@H]1Nc2cc(/C=C\CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O 13782905 ULFCJKOYMHZEGE-RSHFRWIBSA-N 461.606 4.320 0 1 JIAF Cc1cc(O)c2c(c1)Cc1ccc([C@@]3(O)c4cccc(O)c4C(=O)c4c(O)cc(C)cc43)c(O)c1C2=O 14641518 FQSPXURLGCEPEK-PMERELPUSA-N 494.499 4.090 0 1 JIAF biogenic O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@@H]1CCCN1C2=O 27523312 CGHADMRBCNGDHX-UWJYYQICSA-N 476.968 4.255 0 1 JIAF CN1CCCN(CCCCN2CCCN(C)[C@@H](c3ccccc3)CC2=O)C(=O)C[C@H]1c1ccccc1 34955223 LNCIXDIFZNXBDP-HNRBIFIRSA-N 490.692 4.358 0 1 JIAF biogenic CC[C@@H](c1nn2cccc2c(=O)n1Cc1ccccc1)N(CC1CCNCC1)C(=O)c1ccc(C)cc1 36184711 UHJMXECQFLCYRW-SANMLTNESA-N 497.643 4.446 0 1 JIAF Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)sc2ccccc12 45253312 BCUUMFKWBFDFPE-BQYQJAHWSA-N 460.603 4.141 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198368 WVQMCENUQCJTOL-ZPLBUZGKSA-N 458.643 4.133 0 1 JIAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCCN2CCCC2=O)c(OC)c1 82235145 LVHOTSCNOYGDJE-UHFFFAOYSA-N 483.952 4.422 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3)c1 95878858 RRFOQXNARJTCOZ-LJGDZFJRSA-N 464.587 4.209 0 1 JIAF CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cn(C)cn5)cc4c32)CCO1 96907435 UBEMIKYVMRKEJZ-ROUUACIJSA-N 458.522 4.074 0 1 JIAF COC(=O)[C@H]1CC[C@@H](NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1 100623823 WCTOBPGNJADVSI-RUCARUNLSA-N 467.953 4.175 0 1 JIAF COc1ccc2c(c1)CC[C@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4F)CC3)C[C@H]21 100815882 UTIVRFVHAVYEJU-AAYSFUBESA-N 499.652 4.409 0 1 JIAF COc1cc2c(Nc3ccc(Br)c(F)c3F)ncnc2cc1OC[C@H]1CN(C)CCO1 114820790 FKFOSUXFCGMEJY-GFCCVEGCSA-N 495.324 4.132 0 1 JIAF COCCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696350 WWDCINWWJYRJFZ-VXKWHMMOSA-N 455.576 4.322 0 1 JIAF CNC(=O)c1ncccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169696685 ZYHYOJHMMXGWLA-LADGPHEKSA-N 489.597 4.367 0 1 JIAF Cc1nn(-c2cccc(Nc3ccc4c(c3)c(C(=O)C(F)(F)F)cn4C)n2)cc1CN1CC[C@@H](O)C1 169709022 QIYGHNDMIXXLHX-GOSISDBHSA-N 498.509 4.123 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299885308 VGLMKEWWPREPKW-ZFJSRUIDSA-N 479.577 4.303 0 1 JIAF COC(=O)c1ccc2nc(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2c1OC 586915476 NQEMMXBQQYYQPO-MLPAPPSSSA-N 480.517 4.173 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586984392 KXVKDXHAJSOMRO-HNNXBMFYSA-N 481.144 4.206 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c12 587018907 BMNBWQKAZALUPU-UHFFFAOYSA-N 483.438 4.352 0 1 JIAF COC(=O)c1cc(Br)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[nH]1 587538548 FKASODHVWHAJMV-HRAATJIYSA-N 458.264 4.146 0 1 JIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Cl)c1OCC(=O)O 587541187 DPEHUKVELZRODS-DENIHFKCSA-N 456.834 4.221 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)c1ccc(Br)cc12 587612901 LJMMTBZCPLCLDW-SIKLNZKXSA-N 487.327 4.189 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(OC(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587713509 DIOMABPIKWPRCJ-WIUDPPPLSA-N 486.284 4.100 0 1 JIAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cc(C(=O)O)cn1 587759358 KLOLUEPCCVOPLI-GTJPDFRWSA-N 474.330 4.163 0 1 JIAF COC(=O)c1ccc(-n2c(O)cc(-c3cccc(Br)c3)c2O)c(O[C@H]2CCOC2)c1 587924774 IHYOLEBPTGZYFQ-INIZCTEOSA-N 474.307 4.272 0 1 JIAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2ccc(Oc3ccc4c(c3)CCC4)c(F)c2)c1OC 587946319 VFHZXUQXTRPEMF-IBGZPJMESA-N 469.465 4.343 0 1 JIAF Cc1ccc(C[n+]2cn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@H]34)c3ccccc32)cc1 653802044 NHEYHJWJTSJTNP-FQLXRVMXSA-N 451.594 4.252 0 1 JIAF COC(=O)CC[C@@]1(c2ccc(O)nc2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961748132 IIESFKWLIYDWKT-AREMUKBSSA-N 467.566 4.135 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](CCC2OCCCO2)(c2cc(F)c(Cl)cc2F)N1 962915133 ASHJLGSWBLXTTA-UGKGYDQZSA-N 455.860 4.143 0 1 JIAF COc1cc2c(cc1OC)[C@](c1ncco1)(c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963143797 VAXVZKVRIISBFM-MHZLTWQESA-N 473.504 4.404 0 1 JIAF Cc1c(O)ccc2c1[C@](c1ccccc1)(c1cc(Br)ccc1F)N[C@H](C(=O)O)C2 963512659 XWVHXBWOLNPXLQ-CVDCTZTESA-N 456.311 4.493 0 1 JIAF Cc1ccc2c(Cn3cc(-n4ccc5cc(I)ccc54)nn3)cc(=O)oc2c1 1772582873 RBNAHWPOJIYYSV-UHFFFAOYSA-N 482.281 4.290 0 1 JIAF Cc1ccc([C@@H]2C[C@@H](SCc3ccc(Cl)cc3)[C@H](C(=O)O)CN2S(C)(=O)=O)cc1 1857544418 BBAJWUAVKFLYEK-HSALFYBXSA-N 454.013 4.358 0 1 JIAF CN(C1CCN(c2nc(=N)[nH][nH]2)CC1)[C@H](COc1ccc(Cl)cc1)Cc1ccc(Cl)cc1 1911575362 TWHZUPHLCCRRBF-FQEVSTJZSA-N 475.424 4.115 0 1 JIAF CC(=O)OC[C@]1(O)CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@H]1C=CC1=CC(=O)O[C@@H]1O 2356476331 BPTQNEYHUCKNPL-DZNBEDIHSA-N 460.611 4.297 0 1 JIAF COc1ccc(NC(=O)N2CC[C@](C)(O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2cccs2)cc1 2356583822 IVXGIIXCBODVEA-FBLLAGFSSA-N 465.575 4.285 0 1 JIAF CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46C[C@@H](O)[C@]23C)O1 2356691578 OWCRBJYXQUTCOJ-PICBIDNOSA-N 490.725 4.437 0 1 JIAF CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1 36386523 XCSYXJWJGYKYRE-HULNYRCFSA-N 458.624 4.042 0 3 JIAF COc1ccc(-c2ccc3c(n2)CCCN3C[C@H](O)CN2CCCc3nc(C)c(C)cc32)cc1 3965569 WTTDZBWUFFBFJV-QFIPXVFZSA-N 458.606 4.335 0 1 JIAF O[C@H](COc1ccccc1[C@H](O)CCc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1 13529052 NMNPPYXDZREMDV-AHKZPQOWSA-N 464.581 4.054 0 1 JIAF CC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1 13607952 VILIDDZBEXSSLV-JKSUJKDBSA-N 497.491 4.313 0 1 JIAF COc1ccc(NC(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1OCCN(C)C 13806260 DOWMZCCWUBICMR-UHFFFAOYSA-N 497.615 4.257 0 1 JIAF Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OCc2nnn[nH]2)cc1 28978773 NBFRRRJCTCLCOO-UHFFFAOYSA-N 474.468 4.159 0 1 JIAF CC(=O)Nc1ccc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1 40879709 QZXSGNXXLPBXBJ-UHFFFAOYSA-N 462.510 4.118 0 1 JIAF CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cnc(C)[nH]2)CC3)cc1 49014403 IEWQTFGFLPFFRK-UHFFFAOYSA-N 452.624 4.462 0 1 JIAF COc1c(Br)cc(Br)c(CCNCCCN(C)C)c1Br 73159967 WKFSLTVAHMAEJZ-UHFFFAOYSA-N 473.047 4.067 0 1 JIAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2F)CC1 73165774 HFWLFJWCDWMZRL-HSZRJFAPSA-N 462.565 4.203 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCCC3)cs2)c1 82080894 XFLOLYNDHJFVLA-QFIPXVFZSA-N 479.602 4.181 0 1 JIAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197070 BQMXLRVXFLTCSM-KKVCJECGSA-N 492.660 4.464 0 1 JIAF O[C@H](COc1cccc2ncccc12)CN1CCN([C@H]2c3ccccc3COc3ccccc32)CC1 84462421 OPZZEUXAPCYJQT-JHOBJCJYSA-N 481.596 4.274 0 1 JIAF CCC[C@H](NC(=O)OCC(F)(F)C(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1 95586708 XTDGCLNNPNBIKC-SKDRFNHKSA-N 453.433 4.408 0 1 JIAF O=C1CCCN1CCOc1ccc2cc1COC/C=C\COCc1cccc(c1)-c1ccnc(n1)N2 96903199 HWPAUBMGDYJWHS-UPHRSURJSA-N 486.572 4.491 0 1 JIAF O=C(Nc1cccc(-c2cn3c(CN4CCNCC4)csc3n2)c1)c1ccc2ccccc2n1 96921381 VCEHKMAGNGYJNG-UHFFFAOYSA-N 468.586 4.269 0 1 JIAF CO[C@]12C=C[C@@]3(C[C@H]1[C@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@@H]2O5 101429060 CPYPBXTZJKPBSH-AXBWCTMHSA-N 459.586 4.218 0 1 JIAF Cn1c(N2CCO[C@@H](c3ccc(N4CCc5ccccc54)cc3)C2)nc(-c2ccncc2F)cc1=O 113089085 INSUYVHKDRAEOT-AREMUKBSSA-N 483.547 4.254 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)[C@H]1CCCN1CC2 113186762 IXIJNCPUODKQCZ-LJQANCHMSA-N 465.479 4.498 0 1 JIAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@@H](c1ccc(Cl)c(F)c1)[C@@H]1CCCN1 144807323 JXBKCPLIMANGJB-UPVQGACJSA-N 483.975 4.030 0 1 JIAF Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1 205991506 WZYSLGBCMSEWCH-OAQYLSRUSA-N 451.889 4.127 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299876199 FFPXKCMTUJECAM-ZPMCFJSWSA-N 494.430 4.209 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)CC(C)(C)O2 299879885 LKAQZVOVMDGUSD-JBRSBNLGSA-N 494.632 4.419 0 1 JIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1 586931360 AYOPJKSZJDKPQS-UHFFFAOYSA-N 494.289 4.053 0 1 JIAF COc1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2cc1F 587172937 NXZXWUPZCPQDQG-AWEZNQCLSA-N 479.531 4.484 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2c1 587202415 AFQCKGLGKHSRKN-GOSISDBHSA-N 452.621 4.075 0 1 JIAF CN(C)CCOc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587238794 FZUQVDHQPXTZJA-HUJREVKFSA-N 458.603 4.058 0 1 JIAF COc1ccc2c(c1)CC[C@](N)(c1nc3c(Br)ccc(Br)c3[nH]1)C2 587247655 WLLDQCBHKBDURK-GOSISDBHSA-N 451.162 4.439 0 1 JIAF COc1cc2c3c(c1)O[C@](CSc1ncccc1C(=O)O)(c1ccc(F)cc1)[C@@H](C2)C3=O 587426500 CSPBXKIQQWIDOL-MHECFPHRSA-N 451.475 4.363 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(O)c(I)c1 587566764 AJUNPZKDNKQJIC-PXNSSMCTSA-N 460.223 4.405 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC[C@@H](N1C(=O)c3ccccc3C1=O)C2 587583535 SSDNLAOGVFNFQK-AIPAAETGSA-N 455.466 4.331 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)COC1(C)C 587583790 UXYOVBXIHWUQOM-CEYNDMKZSA-N 455.507 4.485 0 1 JIAF CS(=O)(=O)C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606056 GDBWVAWJQFAHRA-KNQAVFIVSA-N 489.343 4.056 0 1 JIAF CCOc1ccc(-c2nn(C(=O)COc3ccccc3O)c(=O)c3ccccc23)cc1OCC 587671839 SKLGWKUCNQABSD-UHFFFAOYSA-N 460.486 4.286 0 1 JIAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)(F)Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587706394 PVSZFVZZHCOMOO-VVVCHXIZSA-N 464.713 4.464 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC3(CCNCC3)Oc3cn(C(C)(C)C)nc32)N1 587756831 FSLVVABAIDSGPF-PSLXWICFSA-N 477.422 4.222 0 1 JIAF Cc1cc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)ccc1F 962915258 BDQGAYKIPUISBF-QTISVLPJSA-N 472.532 4.492 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)c2ccccc2C(=O)[C@H]1c1nc2ccc(Cl)cc2[nH]1 962934151 VDXNSIZTXIFRLS-HOFKKMOUSA-N 470.960 4.288 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccccc1)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 963136459 FQPNPFOCKWBOIQ-HMQPHHJUSA-N 498.601 4.380 0 1 JIAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3c(-c4ccc(Cl)cc4)[nH]c4ccccc34)N2C(=O)[C@@H]2CCCN12 963214647 KTWLWZYDHAQBNM-MZLICYQSSA-N 471.948 4.059 0 1 JIAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccc(OC(F)(F)F)cc1 1857610829 FHOVWUSUTYLUTC-UHFFFAOYSA-N 497.477 4.410 0 1 JIAF COc1cccc(NC(=O)c2nc(-c3cc(OC)c(OC)c(OC)c3)n(-c3cccc(OC)c3)n2)c1 1857633323 OGFHZHHDRFYLJH-UHFFFAOYSA-N 490.516 4.230 0 1 JIAF CC=C(C)C(=O)O[C@@H]1Cc2c(c(CCc3ccccc3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 2356311604 GGPJMBFHKAKESN-JOCHJYFZSA-N 478.541 4.368 0 1 JIAF O=Cc1ccc([C@H](C2CCCC2)[C@@H]2C[C@H]([C@@H]3CC[C@@H]4C[C@H](O)C5(CCCC5)[C@@H]4N3)[C@@]3(O)C[N@@]23)cc1 2356473861 SMDCKYVCIJEFRI-MMXROJIESA-N 478.677 4.227 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc(OC)c(OC)cc2-c2c(ccc(OC)c2OC)C[C@@H]2C(=O)OC[C@@H]21 2356699383 QMOKBKGBBBPRIE-AXHZCLLHSA-N 482.529 4.284 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C(CC[C@@]4(C)C3=CC(=O)O[C@@H]4c3ccoc3)[C@@]1(C)C2=O 2356722068 XLRKFSDSKCYZBE-GJGQJUFJSA-N 466.530 4.284 0 1 JIAF c1ccc(-c2ccc(-c3ccnc(N[C@@H]4CO[C@@H]5[C@@H](NCc6ccco6)CO[C@@H]45)n3)cc2)cc1 2356837761 LMRKOLPPSBYGAD-QUMGSSFMSA-N 454.530 4.140 0 1 JIAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)Nc2ccc(Oc3ccccc3)cc2)n1 2356867871 WWZHGGWJBZVVED-CJTFWIGWSA-N 489.576 4.335 0 1 JIAF COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)c1 61903094 YGRCSAYPDUNOMP-UHFFFAOYSA-N 470.529 4.108 0 3 JIAF NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2Br)cc1 61947628 ZNYCYYDLCZRMQQ-NRFANRHFSA-N 456.365 4.452 0 3 JIAF COC(=O)C1=C(C)N(C)C(NCc2ccc3c(c2)OCO3)=N[C@H]1c1ccc(C(F)(F)F)cc1 199423038 XGTHLYSZLSSRII-FQEVSTJZSA-N 461.440 4.013 0 3 JIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4038992 ZIDSPJCBMBFNFR-WEWMWRJBSA-N 457.574 4.399 0 1 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049121 YTFSKZDCRAQDIH-TZIWHRDSSA-N 462.363 4.138 0 1 JIAF C[C@@H]1CCCC[C@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 9559565 PXTNUEHRLPUKRF-PRLABOORSA-N 477.490 4.290 0 1 JIAF Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1 13679766 SQGNYTDBQSSZEE-UHFFFAOYSA-N 486.977 4.161 0 1 JIAF CC[C@H](C)NC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@@H](C)CC 15970285 FQVNLDHNHVWMJG-VROMMPNASA-N 486.616 4.083 0 1 JIAF biogenic O=C(NCCCCCCSc1ncc(Cc2cccnc2)c(=O)[nH]1)c1ccc(Cl)cc1 27320008 DWXXZBAKIDDLSP-UHFFFAOYSA-N 456.999 4.492 0 1 JIAF O=C(CSc1nc2cc(C(=O)N3CCOCC3)ccc2c(=O)n1C1CCCCC1)c1ccccc1 34855377 SZZZDXZSYZDGIS-UHFFFAOYSA-N 491.613 4.349 0 1 JIAF CCOC(=O)C[C@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccc(Cl)cc1 35050004 NOOAZAAYHJQTGL-IBGZPJMESA-N 458.923 4.033 0 1 JIAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2 38471355 SYFDUZQHFKRFGW-UHFFFAOYSA-N 461.884 4.177 0 1 JIAF COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccc(C(C)C)cc2)[C@H](O)CC3)c1 40880328 YSJNEZAOPRPMAD-CLJLJLNGSA-N 494.613 4.398 0 1 JIAF OC[C@H]1O[C@H](n2c(SCc3ccccc3)nc3cc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O 49021573 JDLXXNLMKBGJOS-YSFYHYPLSA-N 491.396 4.400 0 1 JIAF CNC(=O)c1ccc(F)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 72109731 ZHMDPZHVXGLTJS-UHFFFAOYSA-N 481.268 4.264 0 1 JIAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NC3CCN(Cc4ccccc4)CC3)co2)cc1 82073051 GKVCLHFUHCUMIE-RUZDIDTESA-N 472.589 4.035 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 82213142 HLOQNTXVIUQWGV-YJKRGYCXSA-N 455.643 4.162 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C 95687705 WUFIGIDCBJQXAV-LZCXECNNSA-N 496.652 4.223 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(-c4ccccc4F)[nH]c3c2)c1F 96937589 FKGIIEGZBPZQDF-UHFFFAOYSA-N 489.479 4.446 0 1 JIAF CCCCCN(C)C(=O)c1coc([C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 100757030 FYKCCCZUJJEMQA-CHLMOITFSA-N 454.567 4.458 0 1 JIAF O=C(C[C@H]1S[C@H](c2ccccc2)N(C2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1 103267560 FQYNEAHSOAQDHJ-ZEQKJWHPSA-N 490.629 4.220 0 1 JIAF Cc1[nH]c2ccc(N3CCOCC3)cc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1 116320326 GCCSTFYPDFBYJY-HDFUYHJRSA-N 474.605 4.211 0 1 JIAF Cc1n[nH]c(C)c1[C@@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1 117513083 KNSSBXCHRPNPDS-GFCCVEGCSA-N 472.471 4.250 0 1 JIAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)[C@H](c4ccccc4)N4CCCCC4)cc23)c1 168610139 OYNOTANVUQGHGT-VWLOTQADSA-N 489.601 4.043 0 1 JIAF CSCC[C@H](NC(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1-c1ccoc1)C(=O)O 169352685 GVZDNYZNOBHGNH-NQIIRXRSSA-N 483.542 4.102 0 1 JIAF Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1 169689387 IMDMMHSHFQTNPS-QFHJOOASSA-N 457.548 4.414 0 1 JIAF CCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(F)(F)F)ncc1C(F)(F)F 169705141 ASUKAUFPAYCGBE-UHFFFAOYSA-N 479.381 4.042 0 1 JIAF NC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C4CNC4)cc3)ncc2C(F)(F)F)CC1 211079867 QXWHXZVEZDYDHA-UHFFFAOYSA-N 481.522 4.228 0 1 JIAF C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@H]5[C@@]6(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@H]6CC[C@]54C)(OC2=O)[C@H]13 255259997 PUONAUMPSYDKKY-AMAMEHFJSA-N 486.693 4.483 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299875613 DFADNIBZNJGECG-LLZJGCNPSA-N 471.557 4.115 0 1 JIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 299884035 SJZRLLVQSFRYLU-YTELSTPPSA-N 477.941 4.461 0 1 JIAF O=[S@](CCCc1nc2cc(I)cnc2[nH]1)c1ccc(Br)cc1 586961942 ZITXECRTHATAAG-JOCHJYFZSA-N 490.164 4.065 0 1 JIAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(-n5cnnn5)cc4[nH]3)c(Cl)cc12 587078533 UYKUYQACQZZJJJ-LBPRGKRZSA-N 450.886 4.391 0 1 JIAF CN1CCN(c2ccc3nc(CSCC(=O)Nc4ccc(C(F)(F)F)cc4)[nH]c3c2)CC1 587114686 WWFZWRMWECGGDO-UHFFFAOYSA-N 463.529 4.205 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2c1 587164788 AFGZUMKJYQYNBL-UHFFFAOYSA-N 477.521 4.423 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587369150 CXZARKXVURIOQJ-ILBGXUMGSA-N 469.534 4.494 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c3ccnc-3[nH]c(I)c1Cl)O2 587387386 QYLDBFQOZXMJMQ-GFCCVEGCSA-N 453.667 4.370 0 1 JIAF COc1cc([C@H]2Oc3cc(C)c(C)cc3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)ccc1O 587413199 QRZBKLWLDDSCPA-SQHAQQRYSA-N 459.498 4.472 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc4c(c1)OCCO4)(c1oc4ccccc4c1N)[C@@H](C2)C3=O 587430696 BAPIGMMPVNWYAF-MYUZEXMDSA-N 455.466 4.486 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccncc1)(C1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587435269 FETZWYLJNCENIU-FNZWTVRRSA-N 450.535 4.380 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(OCC(N)=O)c(OCC)c1)CC2=O 587457265 XFFDONTZOCUQCG-GOSISDBHSA-N 478.339 4.077 0 1 JIAF C[C@]1(c2ccc3c(c2)OCCOCCOCCOCCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587534991 HRQMXOIUMNQJRG-MUUNZHRXSA-N 482.573 4.267 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610903 HLTYDTCAWGDGCL-QJQUAVMFSA-N 452.532 4.625 0 1 JIAF CCn1cc(I)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587733125 NSUMBWSFXNBRSC-JDNHERCYSA-N 478.147 4.207 0 1 JIAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)C=C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587839083 PVEAGHBLGHNOQR-UKPWAGBMSA-N 478.402 4.233 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@@]3(C2)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587841016 OTECICSBYBZTQX-NYHFZMIOSA-N 494.430 4.177 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n([C@H](COc2cc(F)cc(F)c2)N=O)c1OCC 587945832 RIYGWXKQVLRDFQ-MRXNPFEDSA-N 484.452 4.261 0 1 JIAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1c(Cl)cccc1Cl)C2 653803271 HXYMFZZASHODBF-YRNRMSPPSA-N 496.435 4.200 0 1 JIAF Cn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2)cn1 653843492 HOFCDHUGGVZPCY-UHFFFAOYSA-N 455.484 4.274 0 1 JIAF CC(C)NC(=O)Cn1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c2ccccc21 962701761 RSIITSFLQHAGOF-DENIHFKCSA-N 477.458 4.012 0 1 JIAF CCO[C@@H](C)n1nccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963062971 HSLSRGXBTPKDFC-NRZUVEDUSA-N 498.580 4.006 0 1 JIAF CON/C=C(/C(=O)Nc1ccc(Cl)cc1Cl)[C@]1(C)N[C@H](C)Cc2c(OC)ccc(OC)c21 963581654 NKZRFYBCQVQJBF-ULPACHAKSA-N 480.392 4.434 0 1 JIAF CCOc1ccc2nc(NC(=O)C[C@]3(C)N[C@H](C)Cc4c(OC)ccc(OC)c43)sc2c1 963611270 QQTBFZOQNYXYJI-SHACYNPGSA-N 455.580 4.490 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(CCC(=O)O)c3ccccn3)nc(Cl)nc21 963915381 MOZSXNTVUZCVIT-VWLOTQADSA-N 492.967 4.332 0 1 JIAF NC(=O)c1cc(NC(=O)c2cc(-c3ncc(F)cc3F)ccc2Cl)n(-c2ccccc2)n1 1772580038 JVZAFJOUZGTMDX-UHFFFAOYSA-N 453.836 4.217 0 1 JIAF Cc1noc([C@@H]2CCC(=O)N2c2nc(N[C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)ncc2F)n1 1857583882 GEZQPYIXXTZSIN-BONVTDFDSA-N 484.879 4.052 0 1 JIAF CN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCC2(CC1)COC(C)(C)C2 1857597383 HLTLNRJMTCQWPJ-UHFFFAOYSA-N 470.639 4.138 0 1 JIAF Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3cc(F)ccc3C(F)(F)F)CC2)c1C 1857751453 NIKCRUQWIPBFQB-UHFFFAOYSA-N 476.478 4.051 0 1 JIAF COc1cc2oc(C(=O)NCCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC 1857775018 HTHMAPYWBARTFD-UHFFFAOYSA-N 464.562 4.232 0 1 JIAF O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)cc1 2356755598 YNRHXCRSERWEKG-GMAHTHKFSA-N 461.562 4.062 0 1 JIAF CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356790455 FPFYJFFCMJMYIE-IOGFRUBKSA-N 492.741 4.132 0 1 JIAF CCOCCN1CCN(c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 61695575 XKJPDSSECNXSHJ-UHFFFAOYSA-N 485.419 4.084 0 3 JIAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 95567609 CFVQYGPIYIBYMI-MHZLTWQESA-N 483.524 4.083 0 3 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 768796 IJTAUWWEGBFACX-XRODADMRSA-N 464.949 4.160 0 1 JIAF CC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1)C(N)=O 3936037 QXKHSISTTMTXCV-VWLOTQADSA-N 473.573 4.410 0 1 JIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4051628 AXTSTTYANLWPRZ-UCFCWBNQSA-N 452.913 4.291 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H](CO)[C@@H](C)CC)cc1 4153592 XLVRWAZAOUPKHO-RODSHMCKSA-N 454.567 4.099 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NC[C@H](O)CC 4212383 XHQBGKXZZQIEDB-XMDBHEJHSA-N 485.419 4.367 0 1 JIAF O=C(NCCCCN(CCCNC(=O)C(F)(F)F)Cc1ccc2ccccc2c1)C(F)(F)F 5834380 QEMWHBAKPACNCO-UHFFFAOYSA-N 477.449 4.169 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 13374454 XBPVWACQUMEORV-GKYQGEPHSA-N 486.561 4.057 0 1 JIAF in-man COC(=O)CN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682515 TVKZJQAFQPCLDB-UHFFFAOYSA-N 463.374 4.138 0 1 JIAF O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3ccco3)cc2)c1Br 14955122 RHRKRRTZVKHMGD-UHFFFAOYSA-N 466.265 4.185 0 1 JIAF COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)CCOc4ccc(F)cc4)C=C[C@@]31CCN(C)C2 27646330 KMZQPYNHIDUCTA-YBXDKENTSA-N 453.510 4.009 0 1 JIAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)CN(C)[C@@H]1C2 28950371 UPYKZJUDJKDDFU-YOSAUDMPSA-N 487.566 4.098 0 1 JIAF CO[C@]12C=C[C@@]3(C[C@H]1[C@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@@H]2O5 36221105 CPYPBXTZJKPBSH-ZEQNGONWSA-N 459.586 4.218 0 1 JIAF COc1cccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c1 40878135 JOGDTSJLTWVMOM-XMMPIXPASA-N 469.559 4.329 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)OCCN(C)C)C(C)C)co2)cc1 82070277 UWEWSTGWUHZXDM-JOCHJYFZSA-N 459.587 4.160 0 1 JIAF CN(C)CCCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084693 XLDCZBDAQQERGT-FQEVSTJZSA-N 487.647 4.320 0 1 JIAF CC(C)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](Cc1ccccc1)N2 82205276 FIVRWGLATZAELF-SFHVURJKSA-N 473.404 4.470 0 1 JIAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 82210233 MRJBHBNPZJCBDB-JTHBVZDNSA-N 491.698 4.307 0 1 JIAF O=C(NCCCNc1nc(Nc2ccc3c(c2)CN(C2CC2)CC3)ncc1C1CC1)C1CCC1 95558912 MDSQSUYVBCKIKT-UHFFFAOYSA-N 460.626 4.336 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1ccccc1F 95700026 WIOZUZDNYVUERU-LZJCXSABSA-N 495.570 4.379 0 1 JIAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccccc2)O3)cc1 95702964 HOICHXXLPOYXSK-NOMHHCBYSA-N 489.616 4.109 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95864704 UTCLIJXWEXDFAS-UMEGOILYSA-N 473.658 4.421 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@H](CO)N3C)cc1 95877636 KOVMOJPETKWACI-DDZLNHKNSA-N 472.541 4.105 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@H](CO)N3C)c1 95878779 OQGGSWBKNXINQW-UGIARPQZSA-N 482.577 4.064 0 1 JIAF CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc(CNCC4(C)CCOCC4)cc3C2)nc1 96174238 GRNNOSDSLLRRRW-XMMPIXPASA-N 465.638 4.406 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@H]4CN4CCCC4)cc2OCC3)n(C(C)C)n1 145612269 CMEDLKXYDCGORK-NRFANRHFSA-N 461.614 4.155 0 1 JIAF COc1cc(-c2cn([C@H]3CCc4ccccc4N(CC4CC4)C3=O)nn2)ccc1-n1cnc(C)c1 146496153 BIACFOILHHDYPR-VWLOTQADSA-N 468.561 4.378 0 1 JIAF CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc5cc(O)ccc5c4)c3)sc2C1 167952197 MWAGZSLXQWNPKD-UHFFFAOYSA-N 472.570 4.172 0 1 JIAF CCCc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 169703559 JACGPOVLNFPXIM-UHFFFAOYSA-N 494.481 4.077 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCCF)C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 195137056 YVTDFKWJICCMTQ-FWDASRDPSA-N 474.576 4.406 0 1 JIAF NS(=O)(=O)c1ccncc1-c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1 204024760 CUBOBKCPPOSHOE-UHFFFAOYSA-N 468.542 4.013 0 1 JIAF CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4C[C@@H](C2)C(F)(F)[C@@H](C4)C3)cc1F 216200118 MSLIEPIIAJYDTK-HGOGPYPLSA-N 457.514 4.233 0 1 JIAF COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)nc2ccc(Cl)cc12 299838621 QRMVAUUKTYTTEN-INIZCTEOSA-N 457.914 4.197 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Br)c(F)cc4[nH]3)cccc12 586941067 DAFKXWXTHYCZRN-UHFFFAOYSA-N 477.359 4.162 0 1 JIAF CN1CCN(c2ccc3nc(-c4ccc(Cl)c(NC(=O)CSc5nccn5C)c4)[nH]c3c2)CC1 586963547 MNPYHYAYYIDJLK-UHFFFAOYSA-N 496.040 4.099 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc3c(cc2[nH]1)OCCCO3 586977371 FYSUXSVKEXIDRJ-LBPRGKRZSA-N 483.160 4.197 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1 587047849 AOQNKEAPRLXEEB-UHFFFAOYSA-N 455.946 4.228 0 1 JIAF CC1=C(c2ccc3[nH]c(-c4ccc(C(F)(F)F)nc4OCC(F)(F)F)nc3c2)NNC(=O)C1 587092677 YQSMJAXIQZMAIS-UHFFFAOYSA-N 471.361 4.340 0 1 JIAF Cc1ccc([C@]2(C[C@@H](C(=O)O)n3cncn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336661 AJFXKWZVRKEGSG-DPPGTGKWSA-N 487.487 4.402 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cccc(N)c1C(=O)c1cccc(N)c12 587743973 FVAKDJKKBKMBMZ-RULNZOCKSA-N 452.327 4.123 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587762965 VXQXYQOAYIYXFX-KFCXZAFISA-N 461.375 4.013 0 1 JIAF O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)n1nc2cc1Oc1ccc(F)cc1-2 587876987 YTVDOWHMMDAAOQ-CYBMUJFWSA-N 461.902 4.189 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnc5c[nH]nc5c4)cc32)c1C 653682389 IRMNOKMHMNVKHP-BKUYFWCQSA-N 497.603 4.134 0 1 JIAF C[C@]1(c2cc(Cl)ncc2Br)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962627516 GMLUMEWNVGVUPM-CJNGLKHVSA-N 465.653 4.259 0 1 JIAF CSc1ccc([C@@]2(c3ccc(CN4CCN(C)CC4)cc3)NCCc3c2c(C(C)C)nn3C)cc1 962919484 PIEKSGHCFOAAKG-GDLZYMKVSA-N 489.733 4.450 0 1 JIAF Cc1ccc(C)c([C@@]2(c3ccccc3CN3CCN(C)CC3)NCCc3nc4ccccn4c32)c1 962993497 JDWPAUUYKKBDGX-SSEXGKCCSA-N 465.645 4.136 0 1 JIAF CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963112578 PYXORZCFCQSGPL-OFVILXPXSA-N 459.583 4.167 0 1 JIAF O=C(O)CC[C@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)NCCc2c(Cl)cc(Cl)cc21 963127082 YZKMKMKUJIBRTD-JOCHJYFZSA-N 479.385 4.286 0 1 JIAF Cc1c(O)ccc2c1[C@](c1ccccc1)(c1ccccc1CN1CCSCC1)N[C@H](C(=O)O)C2 963505547 BWEZURJQAYPAMK-CUBQBAPOSA-N 474.626 4.140 0 1 JIAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1[C@@H]1C[C@H]1c1ccc(Cl)cc1 963706653 WKQCMZLJIQNUSW-CPKDMNTASA-N 490.987 4.298 0 1 JIAF O=C(Nc1cccc(CN2CCC[C@@H](C(=O)NCC3CC3)CC2)c1)c1cccc(C(F)(F)F)n1 1772636050 IBKMOKTZCWPLMZ-LJQANCHMSA-N 474.527 4.481 0 1 JIAF COc1ccccc1CN1c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2N(C)C(=O)[C@H]1C 1857632500 WLLZAASODSLSOI-GOSISDBHSA-N 465.575 4.176 0 1 JIAF N=C1N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3CCOCC3)cc12 1857655630 YEJLNLKEIOPROS-VWLOTQADSA-N 491.935 4.180 0 1 JIAF CCOc1ccc(OCC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1 1857745737 DAPOWOXIWLWSRD-QFIPXVFZSA-N 455.574 4.348 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(=O)C(C)C)[C@@H](C2)N(CC2CC2)CC[C@]315 1857767770 NGHKLZNREIXDGF-GNEWWROOSA-N 481.633 4.261 0 1 JIAF CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C/C(=C\Cc3ccccc3)CCCO2)cc1 13829086 RDENXPDAZPPPEG-OHFTZBFCSA-N 481.536 4.377 0 3 JIAF Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccc(Br)cc4)no3)CC2)c1 59201544 NCGFFHMGBKYDIK-UHFFFAOYSA-N 469.383 4.397 0 3 JIAF CN(C(=O)C1=CC2=N[C@@H](c3ccco3)C[C@H](C(F)(F)F)N2N1)c1ccc(OC(F)(F)F)cc1 104046112 MMGXVZHBQJXFOU-CZUORRHYSA-N 474.361 4.320 0 3 JIAF C[C@H](c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1 605769 CVYCFKHDQYEDGD-QGZVFWFLSA-N 472.994 4.425 0 1 JIAF O=C(O)c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 2001643 WBPHAIFIMCCUJM-QFIPXVFZSA-N 455.557 4.078 0 1 JIAF COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 4334417 HEBAKSTWPXFXEQ-QHCPKHFHSA-N 484.568 4.079 0 1 JIAF COC(=O)C[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)c5ccccc5)[C@@H]4CC1)[C@H]32 13430680 RNUCOLZHNNKUIK-HLJLCZKJSA-N 460.574 4.173 0 1 JIAF biogenic Nc1nc2c(cnn2CCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12 13554852 WUDQVVRYXALCCP-UHFFFAOYSA-N 451.490 4.138 0 1 JIAF COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc(OC(C)C)cc3)C1)CC2 13558943 FGPFKKBVVGHQQB-QFIPXVFZSA-N 482.621 4.423 0 1 JIAF CCOc1cccc(-n2c(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1 14955662 RNOCAMVNXBLKEZ-HHHXNRCGSA-N 488.975 4.399 0 1 JIAF O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3S(=O)(=O)Cc3cccnc32)CC1 26509005 WBPFFIOJPTYZOL-UHFFFAOYSA-N 479.989 4.084 0 1 JIAF O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3CCN(c4ccc(F)cc4)CC3)c(F)cc2c1=O 26829464 HKHDYYAARNAJSL-UHFFFAOYSA-N 491.441 4.241 0 1 JIAF CC(C)C(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 26978183 WPTAKIAMKZCANU-BYZASSLASA-N 481.004 4.349 0 1 JIAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1 45196352 XEZZHYVOBKIFAP-DEOSSOPVSA-N 477.609 4.298 0 1 JIAF Cc1cc([C@@H](OC[C@H](O)Cn2ccc(C)n2)c2ccncc2)c2cc(Br)ccc2n1 49110706 ZXTDIHOVIFZWBH-XXBNENTESA-N 467.367 4.373 0 1 JIAF CCOC(=O)OCC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 72170954 KSSQLIVZWLBKNX-NRFANRHFSA-N 450.491 4.085 0 1 JIAF CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1 72181462 VMOWYZQEUZXDFM-UHFFFAOYSA-N 459.890 4.177 0 1 JIAF COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1 82157209 TVJLRPRXHKJIFM-CQSZACIVSA-N 493.903 4.496 0 1 JIAF Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5cccs5)CCCCN4[C@H]3CO)cc2)c1 95874573 XQRLPPPQDJOZNQ-RMTZWNOUSA-N 482.671 4.337 0 1 JIAF C[C@@H](C(=O)NCCCNCCCCN)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118932582 YWDODCQRCJWECN-OHPSOFBHSA-N 473.746 4.397 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cccnc3)cc1[C@]21N=C(N)N(Cc2ccccc2)C1=O 140722872 LXPIDRWMVPWZCB-DXIQOCIQSA-N 466.585 4.433 0 1 JIAF NC(=O)c1cccnc1COc1cc(-c2ccc(CN3CCCCC3=O)cc2)cc2ncccc12 147852437 GPMQLKRQYABJOT-UHFFFAOYSA-N 466.541 4.487 0 1 JIAF COc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1 167071448 NZHAPGVRFAQOFK-DYVFJYSZSA-N 450.482 4.388 0 1 JIAF COc1ccc(F)cc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694862 MKGGSNRMAQDKEQ-NHCUHLMSSA-N 450.466 4.378 0 1 JIAF CO[C@H]1CCCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1 207088422 PWWUPLFALZMWPY-HIFRSBDPSA-N 495.630 4.080 0 1 JIAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 220127724 HDSUBBVYNOVHHL-UHFFFAOYSA-N 472.363 4.122 0 1 JIAF NC1=N[C@](c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2Cl)(C(F)F)[C@@H]2C[C@@H]2O1 226059506 VCDWFYXJYCLIKC-PRIPVJGGSA-N 466.222 4.031 0 1 JIAF COc1ccc2c(c1)CC[C@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@H]21 253665516 OWUJEAOEMARIBH-DOOQXGAZSA-N 481.662 4.270 0 1 JIAF COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1Cl 299822803 DGRBQGBFTPZVDW-XMMPIXPASA-N 454.860 4.440 0 1 JIAF C[C@H](CCCOS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 299848300 KZXZJLDTHHTPQW-MKANRDDNSA-N 458.661 4.213 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 299875627 DFINMDMDLOERNA-YTELSTPPSA-N 477.941 4.461 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4ncc(Br)c(C)c4[nH]3)cc2)cc1 586944475 SLBLWNMNSBBHQY-UHFFFAOYSA-N 499.390 4.377 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(C(=O)O)c4[nH]2)cn3C2CC2)C1 587172785 MJSNIFQDVSONAD-AWEZNQCLSA-N 475.524 4.035 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)C1)O2 587393826 NQRZEUFREXBKJH-OUTSHDOLSA-N 498.535 4.389 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 587518833 QQDOKFMLEFBSKN-SSEXGKCCSA-N 492.531 4.069 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595259 QOTSKWQMLHTYBU-KCWPFWIISA-N 494.496 4.228 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587702311 PEJMURDQODXRII-PRWKNARSSA-N 454.723 4.152 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587729000 UMWKPDQUZKFION-LAJNKCICSA-N 452.295 4.293 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(F)cc21 587729772 HRFKJBYARWFGNB-LADRHHBVSA-N 467.285 4.453 0 1 JIAF CCOC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587758784 YRYUWBNWQDIYOP-CMJOXMDJSA-N 493.373 4.197 0 1 JIAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O[C@H](C)C(=O)O 587793896 OESDTDOLHBWJFY-QQKBFRNYSA-N 468.319 4.081 0 1 JIAF CCOC(=O)COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587794091 NYJKQGNYATXEQG-QKVFXAPYSA-N 452.320 4.162 0 1 JIAF CCOC(=O)C[C@@]1(COCc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587803562 XHDOWXKCSQNVTR-QRQCRPRQSA-N 450.348 4.488 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C 587869051 ZHQZOYAJMUZCIH-UHFFFAOYSA-N 467.757 4.490 0 1 JIAF C=CC(=O)N1CCC(Nc2ncnc(NC)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1 653827955 YYFPHBBNJZZZMA-UHFFFAOYSA-N 457.534 4.131 0 1 JIAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)C1CCCC1 653850816 JYFROOXDYMGYMV-UHFFFAOYSA-N 471.493 4.073 0 1 JIAF COc1ccc2c(c1OC)[C@](C(=O)Nc1ccc(F)c(F)c1)(c1cccn1C)N(C)[C@@H](C)C2 962615942 AQMXISSDWSRJRZ-MQNRADLISA-N 455.505 4.079 0 1 JIAF C[C@@]1(c2cc(Cl)ncc2Br)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962627518 GMLUMEWNVGVUPM-CZUORRHYSA-N 465.653 4.259 0 1 JIAF O=C(O)[C@H](c1ccc(F)cc1)N1CCC2(CC1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962715817 PMGKOWQUZDBYEQ-XXBNENTESA-N 458.574 4.445 0 1 JIAF CC(=O)[C@@H]1C(=O)CCC[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963022511 PTPQLQZZGDHHKT-HXAGEGRHSA-N 478.932 4.127 0 1 JIAF CN(C)CCCC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@@H]3C=CC=C[C@H]3C2=O)cc1 1857764752 RIOXJLINKCUVLS-DNQXCXABSA-N 460.553 4.211 0 1 JIAF C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4cccc(F)c4)cc3[C@@H]2C[C@@H]1N(C)C(=O)C(C)(C)C 61942569 XQODPQOPFKVVDT-GRYKHCQJSA-N 452.570 4.192 0 3 JIAF CC(C)NC(=O)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1 95666509 PJISFWZBZIAYFX-OYHZZYGJSA-N 470.585 4.199 0 3 JIAF CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2 203472486 JQVJUQZJLHPJLR-UUOWRZLLSA-N 478.511 4.342 0 3 JIAF COc1cc2nc3c(c(N)c2cc1OC)CC[C@H](CNC(=O)c1ccc(C(F)(F)F)cc1)C3 13528646 FTEVEABUGCVYPW-ZDUSSCGKSA-N 459.468 4.388 0 1 JIAF Cc1nc2cnccc2n1CC1CCN(C(=O)C[C@H](NC(=O)c2ccc(N)cc2)c2ccccc2)CC1 13863956 RGYHMKSQLCOGLF-VWLOTQADSA-N 496.615 4.122 0 1 JIAF CC[C@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21 15150967 QBNRQKFLWJOWBD-CQOCVSQPSA-N 452.595 4.337 0 1 JIAF CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2ccc(F)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 20575557 LSPGPNMJSZWUCI-JOCHJYFZSA-N 499.631 4.340 0 1 JIAF CN(C)c1ccc(C(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 28007194 KDGHBPCXHBCMPB-AREMUKBSSA-N 461.009 4.447 0 1 JIAF CC(C)(C[C@@](O)(Cc1cc(O)cc(O)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 28526278 GVGUYJORTPWSSZ-MHZLTWQESA-N 461.514 4.048 0 1 JIAF O=c1[nH]c2cc(C(F)(F)F)ccc2c(Cc2ccccc2O)c1NS(=O)(=O)C(F)(F)F 29344351 XNROBLNPMSRSNS-UHFFFAOYSA-N 466.359 4.105 0 1 JIAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(Cl)cc(Cl)c3)cc2[nH]1 35999051 AMMSHLPKSWMPMO-HSZRJFAPSA-N 483.311 4.324 0 1 JIAF CN1CCN(C2=Nc3ccccc3N(NC(=O)c3ccc4c(c3)OCO4)c3ccc(Cl)cc32)CC1 36089406 PWZNZURJFBVUCP-UHFFFAOYSA-N 489.963 4.191 0 1 JIAF O=C(NCc1cccc2cc(CN3CCC(O)CC3)cnc12)c1ccc(-c2ccc(F)cc2)nc1 36351757 OXDSBFVOYQFPLX-UHFFFAOYSA-N 470.548 4.323 0 1 JIAF O=C(CC[C@@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NC1CCCCC1)NC1CCCCC1 49053438 NMQNWOPBJSDWQN-XMMPIXPASA-N 499.677 4.165 0 1 JIAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnc(O)cc2n1C1CCCCC1 72179984 LYOZSXVXVCFMQB-UHFFFAOYSA-N 450.558 4.331 0 1 JIAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc3c2CCNC3)cc1Cl 73293916 IGIGNPXVBYNOEC-UHFFFAOYSA-N 465.406 4.457 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)CC1 82125284 BEVGHCNQDQNAES-UHFFFAOYSA-N 456.568 4.100 0 1 JIAF CCCC[C@@H](CC)CNc1nc(NCCCN2CCOCC2)c2cc(OC)c(OC)cc2n1 82136400 CCTVEOULOXHUGQ-LJQANCHMSA-N 459.635 4.410 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)c3ccco3)C2)c1 82214440 LNTAWKMFIANKDA-IXRQMDBHSA-N 480.605 4.275 0 1 JIAF C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1 84709297 UDJDOFKOOAFZRH-ONEGZZNKSA-N 473.577 4.360 0 1 JIAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 95901857 GAKFIKLLFOVZGV-DZVUWMEYSA-N 497.567 4.303 0 1 JIAF CC(=O)Nc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1 96274038 AYUWLVHWJCXUOE-UHFFFAOYSA-N 458.522 4.082 0 1 JIAF CCOc1ccc(C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)cc1NC(=O)c1cnccn1 96285584 QGAIBJYYYSALEK-UHFFFAOYSA-N 473.577 4.466 0 1 JIAF Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(N5CCN(C)CC5)cc4)cc23)c1 116962074 VPANYTMTTIRHCW-UHFFFAOYSA-N 469.589 4.196 0 1 JIAF CN1Cc2cnc3ccc(-c4cnc(N)nc4)nc3c2N(c2cccc(C(F)(F)F)c2)C1=O 149797468 NPTPXMTVZDQQPM-UHFFFAOYSA-N 451.412 4.391 0 1 JIAF Cc1ccc2nc(C)c(-c3cc4nc(N5CCCC5)cc(N[C@H]5CC[C@@H](O)CC5)n4n3)nc2c1 149995959 PTAYOPKZRYILGS-WGSAOQKQSA-N 457.582 4.272 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(N)=O 169695213 QNSMSNWWXJQFGK-PKTZIBPZSA-N 490.581 4.168 0 1 JIAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)c1 204980938 BLPHZINRBPJFLG-NDEPHWFRSA-N 476.573 4.477 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@@H]3C[C@@H]3c3ccc(C)cn3)nc(C)n2)cc1OC 205275066 DYJCHZJHKSHSMZ-VQTJNVASSA-N 456.550 4.257 0 1 JIAF Cc1cc(C)c(-c2n[nH]c(COC3COC3)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 220785387 VJECTXSJIUCULL-UHFFFAOYSA-N 456.546 4.029 0 1 JIAF CC(C)(C)CCNC(=O)c1coc([C@@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@H]3CC[C@H]2O3)n1 253856317 XXPKZGJSABLLHH-KTDPBYDISA-N 454.567 4.362 0 1 JIAF C[C@H](NC(=O)C(F)F)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261149406 ONYMAGUNQZMDCR-GMBSWORKSA-N 467.463 4.216 0 1 JIAF Nc1ccc(-c2ccc3nc(Cc4csc(NC(=O)c5cccc(O)c5)n4)[nH]c3c2)cc1N 587019330 KJXBVFYGSKOPLX-UHFFFAOYSA-N 456.531 4.400 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(=O)O)cc4[nH]2)cn3C2CC2)C1 587172313 FRSOXKWLWRYMGZ-OAHLLOKOSA-N 475.524 4.035 0 1 JIAF Fc1c(Br)ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587187536 IJZVDFOTJYIBMV-UHFFFAOYSA-N 457.044 4.384 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)OC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346751 SPVIBKQBOPORGC-QFQXNSOFSA-N 469.509 4.429 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OCc4ccccc4)c4c1OCC(=O)N4)[C@@H](C2)C3=O 587439192 KIYYGEZPIWXCTE-UZTOHYMASA-N 457.482 4.268 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CCS(=O)(=O)c1ccc(C)cc1)(CC(=O)OCC)CC2=O 587490328 WYGSSNSLRDCEGO-VWLOTQADSA-N 474.575 4.174 0 1 JIAF O=C1C[C@H](c2ccc3c(c2)OCCOCCOCCOCCO3)Oc2c1ccc1c2CCCC1 587536908 YHERRQLWRJIOJT-RUZDIDTESA-N 468.546 4.093 0 1 JIAF CC1(C)C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(OCC(=O)O)cc2O1 587617959 RXEASRHDIOXKDU-ATIYNZHBSA-N 462.454 4.274 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587762121 DJCVDQNLROJXIS-YEJXKQKISA-N 474.330 4.231 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(n2)OCCN3C(=O)C(C)(C)C)N1 587775777 UZTXHEVZXKUMDN-BLVKFPJESA-N 462.363 4.378 0 1 JIAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCOC(C)=O 587796510 TYRJALZCTGVUEY-XUSGNXJCSA-N 452.320 4.162 0 1 JIAF COC(=O)[C@@H]1C[C@]2(CCN1Cc1ccccc1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962958376 PVQOSIBHELNPLO-OZXSUGGESA-N 488.550 4.390 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2C2(CCN(c3ccc4[nH]ncc4c3)CC2)N1 963170599 BGPUMKVLRKUKDL-QGZVFWFLSA-N 464.875 4.330 0 1 JIAF COc1cc2c(cc1OC)[C@H](C1=COc3ccccc3[C@]13NCCc1ccc(O)cc13)OCC2 963350366 BBYNKLIHDLFVFL-VSGBNLITSA-N 457.526 4.389 0 1 JIAF CCOC(=O)CCCCC[C@]1(c2ccc(CN3CCC3)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963465311 BMIGOATZTZYUDA-PWUYWRBVSA-N 494.632 4.262 0 1 JIAF Cc1cc2c(cc1O)[C@@](C[C@H]1CCC[C@@H](C(=O)O)C1)(c1cccc(Cl)c1)N[C@H](C(=O)O)C2 963506083 FCACSGZCBJYAPF-VLARDLDMSA-N 457.954 4.478 0 1 JIAF CCOc1ccc2nc(NC(=O)C[C@@]3(C)N[C@@H](C)Cc4c(OC)ccc(OC)c43)sc2c1 963611266 QQTBFZOQNYXYJI-LFPIHBKWSA-N 455.580 4.490 0 1 JIAF CCc1cc(CNc2cc(Cl)nn3c(-c4cccc(S(=O)(=O)N(C)C)c4)c(C)nc23)ccn1 1772602106 CQMONRYGXXVSNA-UHFFFAOYSA-N 485.013 4.178 0 1 JIAF COc1c(Br)c(Br)c(C[C@@H]2C[C@H]2C(=O)O)c(Br)c1OC 1772620990 MLKYCVYECBSALL-NTSWFWBYSA-N 472.955 4.255 0 1 JIAF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3-c3nn[nH]n3)cn2)[C@H]2[C@H](CC1(F)F)C(=O)O[C@@H]2C 1772626064 MJTBXCWLRBWTBD-RZDZEFRYSA-N 451.477 4.411 0 1 JIAF COc1ccc(OC)c2c1C[C@@H]1c3cc(Cc4ccc(S(C)(=O)=O)cc4)sc3CCN1C2 1857756644 KWIZYAKUMWMYAD-JOCHJYFZSA-N 469.628 4.415 0 1 JIAF CCCC=C1OC(=O)C2=C1CC[C@@H]1[C@H]3C=C4C(=O)OC(=CCCC)[C@]4([C@@H]21)[C@@H](CCNC(=N)N)C3 2356734687 KMSUNHYZEZEGPU-KSQVBESYSA-N 465.594 4.226 0 1 JIAF CC(=O)Oc1ccc(Cn2c(C)c(C(=O)NCc3ccccc3C(F)(F)F)sc2=O)cc1 61903681 YWQFSLVCSWBVJT-UHFFFAOYSA-N 464.465 4.141 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4296706 JSKGMCFPAUIMBY-ZFWSQSOWSA-N 462.949 4.493 0 1 JIAF COC(=O)C[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)c5ccccc5)[C@H]4CC1)[C@H]32 13430678 RNUCOLZHNNKUIK-VLQWODCGSA-N 460.574 4.173 0 1 JIAF biogenic COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N23)c(OC)c1 15953497 LVNDIAWOFSZKDD-IRPSRAIASA-N 495.579 4.379 0 1 JIAF biogenic COc1ccc2c3c(n4c2c1CCC4)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3 42888127 CJUGQHCPVJOLST-UJLGHMMASA-N 484.596 4.001 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)c(C)nn2-c2ccccc2)cc1 73388573 NDPIIMOHNSUYSI-UHFFFAOYSA-N 452.580 4.352 0 1 JIAF COc1cccc(CNC(=O)[C@@H]2CCCN(C(=O)c3csc(Nc4ccccc4)n3)C2)c1OC 82081314 CEOIAHFSSWFRML-GOSISDBHSA-N 480.590 4.073 0 1 JIAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N(C)CC)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143945 CZZTWFDWNFQIDB-IAGOWNOFSA-N 456.587 4.276 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C 95687111 ZAYQWEGXMJCZSW-FYQCMVGJSA-N 493.648 4.084 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95692734 IOFIBAZLXDARLU-SWYRRKHMSA-N 481.637 4.084 0 1 JIAF COc1ccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(C5=CCCCC5)cc4)[C@@H]3C2)cc1 95873152 SJZVXDQMGWFXCK-KCHLEUMXSA-N 496.673 4.266 0 1 JIAF CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@@]4(O)[C@H](C[C@@H]5C[C@@H](C)C[C@H]6[C@@H]5C[C@@H]4CN6C)N3)C[C@H](C)C[C@H]21 95910575 RUKJFUNEPHWKAK-PEYQAROJSA-N 485.757 4.288 0 1 JIAF biogenic,in-vitro C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O 96177764 XEPNJCKLKYNLFS-KNGXTIFESA-N 456.464 4.222 0 1 JIAF NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12 113207860 WIBMPTSRGFVYKH-UHFFFAOYSA-N 483.446 4.458 0 1 JIAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cc(F)cc43)cc21 143524683 WLPJPXXVHUTVQX-QGZVFWFLSA-N 451.420 4.197 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cnc(C(F)(F)F)c(F)c1 146103738 JYMKFVYUKQOLMR-SUMWQHHRSA-N 482.478 4.077 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C[C@@]12Cc1ccc3ccccc3c1C2 169369137 WWHBVDPXSKVTSJ-PZYURHOHSA-N 493.603 4.074 0 1 JIAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cn2)cc1Cl 200516876 AVXMYJGDEUEZIL-UHFFFAOYSA-N 464.353 4.267 0 1 JIAF Cc1ccc(-n2nc(C3CCN(Cc4ccccn4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204763998 VDZXNPSCRVUGIG-UHFFFAOYSA-N 492.587 4.250 0 1 JIAF O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1)c1cc2ccncc2o1 299856015 BMGVWAHHJUGSGT-UHFFFAOYSA-N 461.421 4.004 0 1 JIAF COc1ccc2c(C)c(CCc3nc4cc(I)cnc4[nH]3)c(=O)oc2c1C 586919253 YCUQERUKLXHENY-UHFFFAOYSA-N 475.286 4.080 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc2c1 587085040 MVYAXBIZJIKERR-UHFFFAOYSA-N 464.751 4.330 0 1 JIAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587181860 GCXZBNFGZXTNQJ-NSHDSACASA-N 458.307 4.113 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2([C@@H]3COC[C@H]2CN(Cc2ccccc2)C3)[C@H]1c1ccc(F)cc1 587337628 LYQCKVCHCWSALT-IHHGCNLJSA-N 459.517 4.407 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)N(C(=O)CC(C)=O)c1ccccc1C)CC2=O 587470620 URQZGHPNXLSKGI-AREMUKBSSA-N 451.519 4.306 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o1)CC2=O 587491749 NDMIHWRNDNVIJO-RUZDIDTESA-N 497.569 4.332 0 1 JIAF COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)ccc1O 587530006 AIXUJPQNLCARSP-VSGBNLITSA-N 488.492 4.411 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)CC(F)F)cc2)N1 587716109 IIFUBQXQPDTNDH-NSPYISDASA-N 462.331 4.425 0 1 JIAF CC(=O)N(C)c1cccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587739464 HBXWXHNKSWOKQI-PUEKMJQESA-N 460.391 4.424 0 1 JIAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587771932 UMQILTQYRYCENV-XJDIIYGHSA-N 485.394 4.280 0 1 JIAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)cc1 587787472 VYXYFYDYPYFUHN-SFTDATJTSA-N 477.542 4.316 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587795943 JSOMKTQAGOSLIG-OEVHLYDDSA-N 464.331 4.126 0 1 JIAF COc1cc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587808846 QYDMYNDQFKREOK-AMXDTQDGSA-N 482.346 4.257 0 1 JIAF FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CNC21CCN(c2ncc(Br)cn2)CC1 962951765 IUYFERLHBXGKRD-UHFFFAOYSA-N 497.359 4.405 0 1 JIAF COc1ccc2oc(=O)c(C(=O)C(F)(F)F)c(Nc3cc(OC)c(OC)c(OC)c3)c2c1 1772586286 OOKXBMJQCUCAMZ-UHFFFAOYSA-N 453.369 4.316 0 1 JIAF NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2)s1 1857609696 MVVCTUPBTLEVQL-FQEVSTJZSA-N 479.606 4.130 0 1 JIAF CCN(CC)CCCNc1cc(N2CCOCC2)nc(=NCc2cccc(-c3ccccc3)c2C)[nH]1 1911576419 FEPCPFFIUIMNLQ-UHFFFAOYSA-N 488.680 4.466 0 1 JIAF CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccccc2)C1=O 199742548 WFJVYQSRGGTBFJ-MLUWVZQDSA-N 496.648 4.218 0 3 JIAF Cc1ccc(O[C@@H]2C[C@H](n3cnc4c(=O)[nH]c(Br)nc43)O[C@H]2Oc2ccc(C)cc2)cc1 1857577 DKZYPYLJPMBYPP-JBYIUTFZSA-N 497.349 4.271 0 1 JIAF COc1cccc(CN2CC(=O)N3C[C@@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2132011 IAVXFNXGVBXAJS-YUDQIZAISA-N 495.579 4.417 0 1 JIAF biogenic CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCc2ccccc2N)c1 4080148 LISXAGPNOSXVMF-RSXGOPAZSA-N 459.546 4.474 0 1 JIAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1 4081197 FSPPCISEUHQNHW-ISKFKSNPSA-N 465.937 4.348 0 1 JIAF CC(C)C/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1 13442351 GCWNBAKJDUQSQV-PGMHBOJBSA-N 476.602 4.353 0 1 JIAF CCOC(=O)Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 13747149 LOGBZPHGQPXCHJ-UHFFFAOYSA-N 481.622 4.197 0 1 JIAF COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1 13756028 KYFGZGVSIVBTAB-LJQANCHMSA-N 479.316 4.223 0 1 JIAF O=C(Cc1cccs1)N[C@@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1 25189751 VNWHXLFFWJZOTJ-XMSQKQJNSA-N 479.989 4.353 0 1 JIAF biogenic CNC(=O)c1cc(F)cc(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl 29059084 NSQZPJWXLHOWNA-UHFFFAOYSA-N 476.217 4.344 0 1 JIAF COC(=O)C[C@H](O)C[P@](=O)(O)CCc1c(Cl)cc(Cl)cc1OCc1ccccc1 29328489 XGDUNRUVEXYAMV-INIZCTEOSA-N 461.278 4.309 0 1 JIAF Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCOc4ccc3cc4)ccc12 43169696 PZWZIARVTFDAIU-AREMUKBSSA-N 481.556 4.398 0 1 JIAF COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 49792590 WAIKPAHSFOBDTD-OLJNMEOCSA-N 470.562 4.156 0 1 JIAF CCOc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C 66101880 ORTMLCITHIENCF-GOSISDBHSA-N 476.932 4.456 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F 72179420 NBQINCNBHMKBQV-UHFFFAOYSA-N 473.299 4.008 0 1 JIAF Nc1ncnc2c1ncn2Cc1ccc(CCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1 73273974 LVZNJSYKAXKDGM-UHFFFAOYSA-N 490.635 4.178 0 1 JIAF CCCCNC(=O)c1ccc(CNC(=O)c2csc(-c3cc(OC)cc(OC)c3)n2)cc1 82081823 IQFRNKUAYAJKKU-UHFFFAOYSA-N 453.564 4.287 0 1 JIAF COc1cc2nc(NC[C@H](O)CO)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 82129442 CEONCIIWJHAYFV-NRFANRHFSA-N 488.588 4.046 0 1 JIAF O=C(OCCCCn1c(C2CC2)nc2c(NCCc3ccccc3F)ncnc21)C(F)(F)F 82181036 DINKDFIMJRSHKM-UHFFFAOYSA-N 465.451 4.383 0 1 JIAF Oc1cccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCN2CCCCC2)c1 82187067 PCEHSZGQBDKTRF-UHFFFAOYSA-N 460.557 4.479 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2cccc(Cl)c2)C(C(=O)O)=CN1 84653014 CDAMGKMVUXMGDT-JRMCHAMMSA-N 469.921 4.125 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc2ncc(C3=CCCC3)cc2C1=O 95735266 UPQGSBDKNNCSHF-WYEJZRMESA-N 467.585 4.140 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95875048 DURNFEIZIYTKLU-ZRRKCSAHSA-N 494.632 4.415 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95875051 DURNFEIZIYTKLU-FULLSBAXSA-N 494.632 4.415 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@H](CO)N3C)c1 95878780 OQGGSWBKNXINQW-RJWMVNQGSA-N 482.577 4.064 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96173226 PMOLUOITLCQFBE-GLDPYIMESA-N 451.007 4.480 0 1 JIAF COCCOCOCc1csc2nc(-c3ccccc3NC(=O)c3cnc4ccccc4n3)cn12 96921389 QWPQOIMSKBPGMF-UHFFFAOYSA-N 489.557 4.395 0 1 JIAF COCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)(C)C 113477853 VATLOBXNWXSBLZ-BWAHOGKJSA-N 474.549 4.330 0 1 JIAF CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl 115620289 SVIILPGBQTUQPJ-UHFFFAOYSA-N 467.957 4.427 0 1 JIAF CN(C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1 166055464 LBMOKRBEBYSURI-QHCPKHFHSA-N 468.561 4.086 0 1 JIAF O=C(Nc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1)N1Cc2ccc(C(F)(F)F)cc2C1 167252158 VFHZMJIEBHZWLO-UHFFFAOYSA-N 496.493 4.006 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OC(F)F 169695690 RVXCJHVXGTUSRS-UXHICEINSA-N 454.429 4.441 0 1 JIAF CC1(C)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(F)c(Cl)c2O1 169704439 LNODTKIGYRYGBK-MRXNPFEDSA-N 473.929 4.091 0 1 JIAF O=C(COC(=O)c1ccc(-n2c(O)c3c(c2O)CC=CC3)cc1)c1ccc(N2CCCC2)cc1 169718860 VXLSAZQRCHNNRJ-UHFFFAOYSA-N 458.514 4.183 0 1 JIAF Cc1cccc(C)c1N1C[C@](O)(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1=O 198449033 DLHQNZADUHNSLA-IBGZPJMESA-N 460.374 4.448 0 1 JIAF CC(C)(NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F 224796152 WESGGUKLGCBTGV-UHFFFAOYSA-N 454.449 4.151 0 1 JIAF CC(=O)NC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1 473098101 FMANFSUOSWWJNA-UHFFFAOYSA-N 459.594 4.414 0 1 JIAF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586913317 QGXWWUSRJZKYKW-OZXSUGGESA-N 475.637 4.278 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586935871 JIVHTWLIURPCPY-GFCCVEGCSA-N 480.484 4.385 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@H]2CCCC[C@H]21 586957487 BNJHJTAHXGUGIN-WQVCFCJDSA-N 451.474 4.018 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(CSc3nc(-c4cccnc4)no3)nc2c1 586967462 YJGFKFDLRYUORR-UHFFFAOYSA-N 460.313 4.239 0 1 JIAF Nc1ccc(-c2ccc3nc(CSc4nnc(-c5ccc6c(c5)OCO6)o4)[nH]c3c2)cc1N 586969556 MHCVLOZRRNFUAH-UHFFFAOYSA-N 458.503 4.465 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc(F)cc1 587169623 FFMNVFKPARZTOE-INIZCTEOSA-N 451.310 4.472 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Br)ccnc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587238434 DDZUXDJZWVWFDT-GIQGCJHYSA-N 451.365 4.275 0 1 JIAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587240728 IXDPLCKMHMQKRK-UHFFFAOYSA-N 477.590 4.193 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1cccc(F)c1N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587423478 KSXIGTOGLOOGFG-UUOWRZLLSA-N 468.525 4.380 0 1 JIAF COc1ccc(OC)c([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587596871 WVIISUANEQVQBI-RDGATRHJSA-N 450.443 4.131 0 1 JIAF COc1c2c(c([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c3c1OCO3)CCN(C)C2 587768776 WCVKXHWJXKHICV-SFDCACGMSA-N 477.374 4.111 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3c(c2)C(C)(C)C(=O)N3)N1 587789121 ABXGWHUFKBGSBY-SPSFWMDKSA-N 475.358 4.461 0 1 JIAF CCc1cc2c(cc1O)OC(N)=C(c1ncc(C)[nH]1)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587794225 UHKOARCBNZHBLU-APXPCNQMSA-N 499.384 4.385 0 1 JIAF CCCCOc1ccc(C(=O)NCC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 587868326 ZFTOEKFORXXZOG-UHFFFAOYSA-N 476.455 4.222 0 1 JIAF CC(C)(C)OC(=O)NCC(=O)N1CC[C@@H](C[C@H]2c3ccsc3CCN2Cc2ccco2)C1 962702531 AUMJSEOIJUQGNL-PXNSSMCTSA-N 459.612 4.204 0 1 JIAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@@]3(C)N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)C[C@]12O 962967892 CFLHEIZXDYMQNS-BIFXJZSISA-N 471.972 4.007 0 1 JIAF COc1ccc(Cn2cccc2[C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963135063 CXNUZEUZYFAQTD-WOJBJXKFSA-N 469.563 4.337 0 1 JIAF COc1cccc(C2=C[C@]3(N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c3cc(O)ccc3O2)c1 963224348 BRRGSPUDNCKAOF-YWEHKCAJSA-N 466.493 4.225 0 1 JIAF CC(C)N1CCc2c(sc(NC(=O)CCN3CCOCC3)c2-c2nc3ccccc3s2)C1 1857595024 CYWFFMXMTFAIJH-UHFFFAOYSA-N 470.664 4.452 0 1 JIAF Cc1nc2sc(C(=O)NC[C@@H](C)c3cc(F)c(N4C[C@@H]5CC[C@H](C4)N5)cc3F)c(N)c2cc1F 1857619636 MAHWCFFCPAXVDZ-BNOWGMLFSA-N 489.567 4.078 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@H]1O 2356681097 GNBMPZIHNQLSMD-KJWXQQLPSA-N 488.709 4.264 0 1 JIAF CCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(C)Cc1ccc(OC)cc1 61902797 RAIJRQZDHDVJKP-UHFFFAOYSA-N 472.545 4.200 0 3 JIAF C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61904165 MLEMZUZHJQZKOV-AREMUKBSSA-N 497.016 4.187 0 3 JIAF Cc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NCCn3c([C@H](C)N)nc4ccccc43)n2)cc1 206062125 UECFQBKZBJJYMG-FDDCHVKYSA-N 474.634 4.273 0 3 JIAF COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487319 KJRMKFWVNXHDJD-HSZRJFAPSA-N 452.595 4.489 0 1 JIAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CN(C)CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 25965962 PUZNPKYWTAXHCD-WXVAWEFUSA-N 498.645 4.306 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(-c2ccc3c(c2)OCO3)c2c3c(ccc2c1O)OCO3 28113391 DWDLCSQFQPNPFW-UHFFFAOYSA-N 452.415 4.023 0 1 JIAF FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)[C@H]1CCCCN1 28528499 KEWCBOBJEQHYIV-GOSISDBHSA-N 473.915 4.237 0 1 JIAF Cc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)n1 34312281 DGOCWZMSYNGQTI-UHFFFAOYSA-N 475.911 4.485 0 1 JIAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](C(=O)N1CCOCC1)c1ccccc1 38149625 CWFLKUZQTTZOMJ-IBGZPJMESA-N 490.444 4.425 0 1 JIAF CN1CCC(N(C)C(=O)[C@H]2CN(S(=O)(=O)c3cccc(-c4ccccc4)c3)c3ccccc32)CC1 49045680 QILUHNVMMLIWMO-SANMLTNESA-N 489.641 4.199 0 1 JIAF COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82084683 ULJJTZYMAAAPIZ-HXUWFJFHSA-N 472.588 4.032 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@@H]1O 86027231 AYDKOFQQBHRXEW-HXSAZSGNSA-N 490.725 4.054 0 1 JIAF in-man Nc1ccccc1NC(=O)/C=C/c1ccc([C@@H](NCCO)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 95575079 ZJPGZBUDNOHCEM-VNQWHQNRSA-N 498.505 4.201 0 1 JIAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1=O 96273470 YFJRCOZILJVDNJ-HWYVFTMYSA-N 454.526 4.380 0 1 JIAF Cc1ccccc1OCc1nnc(S)n1N1C(=O)CS[C@H]1c1c[nH]nc1-c1ccc(Cl)cc1 103199809 DYRUWWYIHKGRLC-NRFANRHFSA-N 499.021 4.408 0 1 JIAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@@H](C)CN(C)CC3)nc2cccnc12 169345251 LVQKLELAYGRVMD-KRWDZBQOSA-N 467.577 4.463 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696090 OOHZIIPXCQADAM-DNQXCXABSA-N 494.613 4.094 0 1 JIAF CC(C)c1nnc2ccc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cn12 169708009 XUZGAJKCKXTRAH-UHFFFAOYSA-N 468.521 4.057 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@@H](c2cccc(Cl)c2)[C@H](C(=O)O)C=N1 169727754 GMLOJRQUIGOZQC-YECZOLDGSA-N 469.921 4.338 0 1 JIAF Cn1ccc(=Nc2ccc(NC(=O)c3ccc(N=c4ccn(C)c5ccc(N)cc45)cc3)cc2N)cc1 377848921 IGIOAOQRIMVBJW-UHFFFAOYSA-N 489.583 4.398 0 1 JIAF Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3cc(I)cnc3[nH]2)c1 586914479 RBSCEKARGDLDMJ-UHFFFAOYSA-N 457.227 4.331 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C)c(Br)cc4[nH]3)c2)o1 586923403 KIMYXOQSESPBCK-UHFFFAOYSA-N 461.341 4.220 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(CSc3nnc(-c4ccc(C)cc4)n3C)[nH]c2c1 586965706 PEYDPQUFHOMJPK-UHFFFAOYSA-N 470.624 4.038 0 1 JIAF Cc1c(Br)cnc2[nH]c(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc12 587001992 CXPXPERPXZBLNP-SECBINFHSA-N 451.118 4.427 0 1 JIAF O=C(CCc1nc2cc(Br)c(F)c(F)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587023451 BGKFXNGHGCWHAL-UHFFFAOYSA-N 465.283 4.088 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2([C@@H]3COC[C@H]2CN(Cc2ccccc2)C3)[C@H]1c1ccc(F)cc1 587337632 LYQCKVCHCWSALT-MAKVDJNUSA-N 459.517 4.407 0 1 JIAF COC(=O)c1cccc(OCCOc2cccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)c1 587439633 BWVXOQWMAQKMLF-ATIYNZHBSA-N 460.482 4.428 0 1 JIAF C=CC(=O)OCCOc1ccc([C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(O)c1 587439799 DIEDUGVNLKTSCN-SKCUWOTOSA-N 472.493 4.200 0 1 JIAF COc1nc(OC)c(OC)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1I 587501100 BFUICBSHGPORJI-OAHLLOKOSA-N 495.313 4.297 0 1 JIAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1nc(Br)cn2ccnc12 587654622 WHSYAMKTVMBDOB-UHFFFAOYSA-N 454.234 4.136 0 1 JIAF COc1ccc(N2C[C@@H](C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)CC2=O)cc1 587656687 KNYBAMFVVHGEIW-INIZCTEOSA-N 475.451 4.044 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C/C(=O)n1nc(-c3ccccc3)c3cc(F)c(F)cc3c1=O)N2 587656908 LCKBQLNVDGGUGV-ZDLGFXPLSA-N 478.480 4.357 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N3CCN(CC(F)(F)F)CC3)s2)N1 587709029 HJWCVOSLFACTBI-DIFFPNOSSA-N 493.368 4.353 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587771698 WRWBFPADOSGMFB-YOQPTCTGSA-N 472.402 4.424 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Oc3cc(OCC(=O)O)ccc32)N1 587835645 WXVOAJLPKRBRRP-AMXDTQDGSA-N 464.331 4.391 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12)OCC(C)(C)CO3 587839381 SAHOOGUXUZHVCL-JEGZYAHGSA-N 496.417 4.306 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(I)c[nH]1 587862844 YYDVOZXLJMSPMM-UHFFFAOYSA-N 461.181 4.199 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncnc2c1c(Br)nn2C 587864614 QACXEQYNDQCGPL-UHFFFAOYSA-N 467.249 4.396 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4CCC(OC[C@@H](C)OC)CC4)[nH]c3c2)cc1 587952486 RXDIZUUWHBZZOZ-ZRZPHAQCSA-N 473.595 4.450 0 1 JIAF Cc1nccn1-c1ccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)nn1 653762253 QZVAODMTQVLKOL-UHFFFAOYSA-N 478.512 4.291 0 1 JIAF COc1cc2c(cc1OC)[C@](c1ccccc1)(c1[nH]cnc1C(=O)Nc1ccccn1)N(C)[C@@H](C)C2 962618940 CPJDAKUGGJLMAU-XDBZFTIUSA-N 483.572 4.243 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3csc(-c4ccc5c(c4)OCO5)n3)N12 962676071 XLNGWCIZQFBXIO-SQJMNOBHSA-N 459.527 4.275 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccccc2)(c2ccc3n2CC[C@H]3C(=O)O)N1 962697883 MKYUGZIYLSDJTI-YOQPTCTGSA-N 488.437 4.109 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@H](c3cccc(N4CCN(Cc5ccccc5)CC4)c3)c3cccc1c32 963030312 QNWSHZQOUQBEKS-RNWIMVQKSA-N 452.602 4.152 0 1 JIAF COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857533998 MRUGQHYCVOXCSJ-OAHLLOKOSA-N 491.009 4.356 0 1 JIAF COc1ccc(Cc2cc(C)nn([C@H](C)C(=O)Nc3ccc(Br)cc3)c2=O)cc1 1857542518 XLCKQZNNCLYLFE-OAHLLOKOSA-N 456.340 4.113 0 1 JIAF CC[C@H](C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857578649 BGIJRPHYKJQJAZ-SPLOXXLWSA-N 476.982 4.268 0 1 JIAF C[C@@H]1C2=CC(=O)OC2=C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C=Cc1ccccc1)[C@@]1(O)C(C)(C)CCC[C@@]21C 2356515796 ATXDIAGUPUENCR-UYNBBOLCSA-N 478.585 4.183 0 1 JIAF CO[C@@H]1C=C(C)[C@H]2O[C@@H](c3cc(O)cc(c3)NC(=O)C(C)=CCC1)[C@H](C)CC(=O)[C@H](O)[C@@H]2C 2356829360 IXRPGQHNYQUNSU-SDYCOCBCSA-N 457.567 4.064 0 1 JIAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 2356846285 OMKONBUONGHBFR-IMSXRSKXSA-N 484.616 4.382 0 1 JIAF CC(=O)Nc1ccc(NC(=O)c2cnc(N3CCN(Cc4cccc(C(F)(F)F)c4)C3=O)o2)cc1 206020728 ZTCCFWUXSDBAHH-UHFFFAOYSA-N 487.438 4.346 0 3 JIAF Cc1c(Cc2cccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1 13765891 LCXZYHVMTALTGH-UHFFFAOYSA-N 495.576 4.070 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C\CCCC(=O)O)cc1 26014136 CLJNZEHDBPMUPX-KXWKKNCHSA-N 487.593 4.339 0 1 JIAF COc1cc(O[C@H](C)C2CCNCC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1 26832367 KQIHKLDDJJWHFE-LJQANCHMSA-N 493.604 4.224 0 1 JIAF COC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1 29038348 BJCLBCMBXDMLIB-UHFFFAOYSA-N 469.592 4.266 0 1 JIAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1C(F)(F)F 40566741 SWQIKTNOUZVUAP-UHFFFAOYSA-N 469.402 4.324 0 1 JIAF CC(=O)Nc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)cc1 40913629 KZHUDHDVXIZFPR-UHFFFAOYSA-N 465.561 4.483 0 1 JIAF COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccncc5)nc4c3)CC1)O2 49125860 PEEIUEUCDYOHKV-UHFFFAOYSA-N 468.513 4.274 0 1 JIAF CC(C)(CNC(=O)c1ccc(F)cc1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1 64549642 GGRACINNLJIXHO-UHFFFAOYSA-N 465.550 4.237 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82200650 XPXRFTSQFPORIF-IHIAEKCLSA-N 496.648 4.158 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](Cc1ccccc1)N2)c1ccco1 82205492 MGZTXOSLVLNHHC-QFIPXVFZSA-N 492.535 4.094 0 1 JIAF O=C1C[C@@H](c2ccccc2Br)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 84704919 BKGRYCKYDGTBCC-SFHVURJKSA-N 496.327 4.090 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4ccc(F)cc4)C[C@@H]23)cc1 95866043 JZNAXNDBIPUARO-BFLUCZKCSA-N 459.521 4.004 0 1 JIAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)cc1 95868792 ZKOXKEHKPNNAGI-MZKUHISZSA-N 459.521 4.004 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873546 NXSUKCIPBKNRFE-OYUWMTPXSA-N 480.605 4.106 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl 95894279 LSORUDCULMRQKE-SLSDLSHTSA-N 462.933 4.058 0 1 JIAF CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)O)CC1 100077996 WTQUGYVPIWQOTI-AOHZBQACSA-N 467.610 4.171 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCCc4ccc(F)cc43)C(F)(F)F)cc12 101048471 UIXFEXVEYQTVJF-JLCFBVMHSA-N 464.415 4.378 0 1 JIAF Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@@H]2[C@H]3CN(CC4CCCC4)C[C@H]32)c1 101270896 DBQBAHSSKFGSRU-ZBYYUNFXSA-N 476.543 4.329 0 1 JIAF COc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)c(OC)c1OC 104075886 MMWYXBCUHXKTEE-VFNWGFHPSA-N 457.523 4.243 0 1 JIAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(CN(C)C)cc2)c1 114349190 SSJZAOVCTAZHIR-QGZVFWFLSA-N 468.561 4.216 0 1 JIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](C)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1 147705993 YSXLMHSWPPNNLQ-DETVKUJNSA-N 488.650 4.063 0 1 JIAF Cc1ccc2occ([C@@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4ON3c3ccccc3)c(=O)c2c1 169328134 RIWIGNUSFJDZBW-OYRHQHFDSA-N 452.466 4.153 0 1 JIAF O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1 169698170 ZIPXNTFGVYDBAA-UHFFFAOYSA-N 486.601 4.256 0 1 JIAF COc1cc(F)cc2ccn(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c12 169707702 SZOIIRZIRRAUAZ-UHFFFAOYSA-N 486.507 4.379 0 1 JIAF COc1ccc(CC[C@]2(C3CCCC3)CC(=O)[C@@H](Sc3nncn3C)C(=O)O2)cc1Cl 169719627 WBLOUPCWOKXTFQ-DENIHFKCSA-N 463.987 4.016 0 1 JIAF CCCCCCC(=O)[C@H]1C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195063630 IGWSACAMCHLYDB-BITZRMQVSA-N 451.607 4.479 0 1 JIAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccnc1 253658991 DLCUNIPVNVPKEI-WGSAOQKQSA-N 497.492 4.438 0 1 JIAF C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 299888098 ZWGXRXVLJUBAPE-CGJMXNBFSA-N 450.579 4.266 0 1 JIAF O=C1N[C@]2(CCCC[C@H]2c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1 474609252 OOGYPFJFLNRENV-LSYYVWMOSA-N 460.622 4.237 0 1 JIAF CSc1sc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919933 JMGUKQMCLXMXMN-UHFFFAOYSA-N 467.015 4.096 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)c(OCC(=O)O)c(OC)c1)CC2=O 587455755 FOBOHRVSVYWKFI-KRWDZBQOSA-N 465.296 4.286 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(O)cc1I 587570626 OSJVFNHTYOMJGF-PXNSSMCTSA-N 460.223 4.405 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587581651 IPLHPYBUYGFAEM-DHLKQENFSA-N 474.513 4.270 0 1 JIAF CCOC(=O)C[C@]1([C@@H]2CCN(C(=O)OC(C)(C)C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583017 PTMQHEQOWWRAHR-UKPISFLSSA-N 497.544 4.303 0 1 JIAF CC(C)([C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)N1CCN(Cc2ccccc2)CC1 587595016 OCMLGGVOSNLYPL-SHQCIBLASA-N 458.558 4.319 0 1 JIAF CCOc1ccc(-c2nn(C(=S)NCc3cccnc3)c(=O)c3ccccc23)cc1OCC 587670299 JRYWCFVYWKTRGC-UHFFFAOYSA-N 460.559 4.179 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(OC)cc21 587772410 VJAGHZCMUCAKTQ-VERVWZFWSA-N 461.331 4.183 0 1 JIAF COc1cccc(CCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 587930488 GXNVSKYITGCLBC-UHFFFAOYSA-N 494.534 4.280 0 1 JIAF CC(C)(C)OC(=O)NC[C@]1(c2ccccc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962625151 AYJSKISDSXLGKP-SVBPBHIXSA-N 461.562 4.102 0 1 JIAF O=C1C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(Cl)cc(Br)c2O1 962761250 HGZPSRWOHBNQGS-RDTXWAMCSA-N 474.660 4.301 0 1 JIAF COP(=O)(C[C@]1(COc2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21)OC 962916299 CSNZYACPJDFXMC-PXNSSMCTSA-N 491.374 4.204 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@](CSc1nc(O)c3c(n1)CCCC3)(c1ccc(F)cc1)NCC2 962933339 UMCLGJLWOADGOJ-HHHXNRCGSA-N 492.620 4.084 0 1 JIAF COc1ccc([C@@]2(CCCCCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963023887 IVDIDWOZSOOLKX-MRDQGFSESA-N 452.551 4.036 0 1 JIAF N=C(N)N1CCC([C@H](NC(=O)c2cccnc2)P(=O)(Oc2ccccc2)Oc2ccccc2)CC1 1857553283 FITZDVIGCUQMBW-XMMPIXPASA-N 493.504 4.094 0 1 JIAF CC(C)COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(O)ncnc45)c3)CC2)c1 1857572553 FSICLPHOMOJFQK-UHFFFAOYSA-N 472.593 4.373 0 1 JIAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)C3CCC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 1857633924 LBSIEJUIQFDDFH-OFNKIYASSA-N 483.461 4.444 0 1 JIAF CN(C)C1=N[C@@H](c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)NC(=N)N1 1857757946 NPOVFDPHDICULN-FQEVSTJZSA-N 452.356 4.225 0 1 JIAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)c1 2356372799 MMKHKFDEQQNXSO-TZBSWOFLSA-N 479.694 4.063 0 1 JIAF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356512658 AXDCYYBJKVWQML-MICXAJSCSA-N 482.709 4.336 0 1 JIAF CO[C@@H]1CC(C)(C)Oc2ccc3c4c([nH]c3c21)C(C)(C)C=CN1C(=O)C2=CCCN2C(=O)[C@@H]1C4 2356717357 PPVBHFZUHWABJT-AZUAARDMSA-N 461.562 4.091 0 1 JIAF CC=C[C@@H]1C=C[C@@H]2[C@@H]3C[C@H](C)CC[C@@H]3[C@@H]3Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@@H]1[C@@H]23 2356755022 BDMMASMTKZZIAT-GBPGCKONSA-N 461.602 4.061 0 1 JIAF C[C@@H](CC(C)(C)C(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356827442 HQPHGZUTNNVZLH-ZBYQAZGMSA-N 477.686 4.230 0 1 JIAF O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1OC(F)(F)F)N1CCN(C(=O)c2ccco2)CC1 95600277 PRZHOCJITIHECU-OAQYLSRUSA-N 491.441 4.455 0 3 JIAF CC[C@H](O)CNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc(Br)ccc1F 774044 UNQXYMUCUHCXMW-AWEZNQCLSA-N 463.303 4.420 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055818 LYQJVMLZWJAAFY-RBBKRZOGSA-N 478.351 4.353 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCCC1 4104584 UFJCAFYJWNNLAA-AOYPEHQESA-N 465.594 4.178 0 1 JIAF C[C@H](NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1)c1cccc2ccccc12 4381701 JYLNRQSZNGBBHM-XAJLNHFYSA-N 480.568 4.307 0 1 JIAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CN(C)CC3CC3)c2=O)c1 13553295 OKPAYFFQWSXKKJ-QGZVFWFLSA-N 483.559 4.223 0 1 JIAF CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC5CC5)o4)c(C(C)C)c23)c(F)cc1F 13645329 BRKGRQVBHFZISR-UHFFFAOYSA-N 483.479 4.168 0 1 JIAF Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1 13815697 RWXQRDXNKDBDOX-UHFFFAOYSA-N 455.355 4.342 0 1 JIAF COc1ccc(C(=O)CSc2nc(Cc3ccccc3Br)c(C)c(=O)[nH]2)cc1 29058654 GLMJUKHASYUQHR-UHFFFAOYSA-N 459.365 4.415 0 1 JIAF Cc1nc2cc3c(cc2o1)CCN(CCCCSc1nnc(-c2ocnc2C)n1C)CC3 29127421 BDRCTGAXOWRNQU-UHFFFAOYSA-N 452.584 4.201 0 1 JIAF COc1cccc(-c2cc(C(=O)O)n(C[C@H](O)COc3cccc4[nH]c5ccccc5c34)n2)c1 64453896 BUMIUWNFABGPAC-KRWDZBQOSA-N 457.486 4.331 0 1 JIAF COc1cc2nc(NCc3ccc(Cl)cc3)nc(NCCCN3CCCC3=O)c2cc1OC 82132093 DYXPQGAAMDOKCM-UHFFFAOYSA-N 469.973 4.337 0 1 JIAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82218385 LBTFALKGGTWMOY-YMSRPXOMSA-N 464.606 4.031 0 1 JIAF Cc1nc(N(C)C)sc1C(=O)Nc1ccc(C(C)C)cc1N1CCN(c2cnccn2)CC1 84615040 ORENLSKLCUDTQE-UHFFFAOYSA-N 465.627 4.010 0 1 JIAF CCCC(=O)N1CC2(C1)CN(Cc1ccc(Cl)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868833 LMMLNHRHNJIPEC-JOCHJYFZSA-N 467.997 4.259 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3)cc1 95877347 CRERKSHSHFBHQE-YMVVMYQSSA-N 464.587 4.209 0 1 JIAF COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CC(c3ccccc3)=NO2)C(=O)O)cc1 96271082 SOWGXKMKRWSXBM-RBTNQOKQSA-N 488.540 4.066 0 1 JIAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]1c1cccc(Br)c1 103341740 TZFVDTOJNVFXCT-QVBIXKNESA-N 450.329 4.419 0 1 JIAF CCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1c(-c2ccccc2)noc1C 104615190 YURQXOKDUQSZND-DNQXCXABSA-N 491.588 4.375 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 104645921 PWGWENSINLYWEH-PHXCCWLDSA-N 494.632 4.040 0 1 JIAF CS(=O)(=O)Nc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(F)c3)c2C#N)c1 143780796 GJYWCDABXNMGIQ-UHFFFAOYSA-N 471.514 4.016 0 1 JIAF Cc1ccc(-n2nc(C3CCN(C(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)c(F)c1 204756899 DCWOIWLSQAOKMW-UHFFFAOYSA-N 461.545 4.203 0 1 JIAF CC(C)Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 222322192 XAVYPTGBOMSLBJ-UHFFFAOYSA-N 493.015 4.262 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@H]4CC4(F)F)c3F)C2)cc1 261085339 CLESVAPDSHLLMA-KVSKMBFKSA-N 478.515 4.245 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 299888078 ZVVFFYJLTRWMIG-ZRXOLNOTSA-N 498.664 4.261 0 1 JIAF CN1CCN(c2ccc3nc(/C=C\c4cc(Br)c5c(c4)OCCO5)[nH]c3c2)CC1 587000578 IABILDUSNWARBH-DJWKRKHSSA-N 455.356 4.019 0 1 JIAF Cc1c(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029083 HLMJCODXWXKOLQ-UHFFFAOYSA-N 454.455 4.006 0 1 JIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1C 587165802 KIWUTFVDKCRAHY-UHFFFAOYSA-N 471.510 4.145 0 1 JIAF Cc1nn(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1I 587341539 XYQUPKKHOZRCAB-FPOVZHCZSA-N 492.288 4.459 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(OC)cc(O)c21 587482974 PVJCZUZUYOSZCX-SHQCIBLASA-N 476.481 4.328 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2cc(C(=O)O)c(C(=O)O)cc21 587490978 TVNSRZZTYYYYOY-HHHXNRCGSA-N 472.449 4.195 0 1 JIAF O=C(O)c1cc(I)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570281 ODQDKBCBUJAQHG-XLIONFOSSA-N 488.233 4.398 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CSc3ccccn3)c(=O)c3ccccc23)c(O)c1 587671373 VSXMVIGLUSWCDL-UHFFFAOYSA-N 460.559 4.443 0 1 JIAF CCOC(=O)C[C@]1(c2[nH]c(C)c(C(=O)OCC)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587790930 KHFNXGNMALEMNT-SPSFWMDKSA-N 495.389 4.441 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2csc(-c3ccccc3I)n2)cc1 587923690 FAMORAMFNMRHMA-UHFFFAOYSA-N 456.330 4.453 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)C2(CC2)C1 962922921 KQWQILHNOIJNFI-WXVAWEFUSA-N 480.561 4.400 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)c1ccnc(N)c1 962987693 MSISTQHCAKQYNI-SANMLTNESA-N 479.964 4.256 0 1 JIAF Cc1ccnc2c1CCN[C@]2(c1cccc(CN2CCOCC2)c1)c1cc(F)c(F)c(F)c1 963094533 YITPVDAFBXOVFE-AREMUKBSSA-N 453.508 4.077 0 1 JIAF O=C1C[C@H](c2cc(F)ccc2F)[C@H](n2cncn2)[C@@]2(C1)c1ccc(F)cc1C[C@@H]1CCCN12 963119016 YNSDUFWAAORUJF-XOPCJJJQSA-N 452.480 4.299 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)CC[C@@]21c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963138809 IGOIKMZPLQJIEY-VOIUYBSRSA-N 493.626 4.396 0 1 JIAF N=C(N)c1ccc(COc2ccc3cc(C[C@@H](NC(=O)c4cccc(F)c4)C(=O)O)ccc3c2)cc1 1772570830 LCBWMYRZGKXJAD-RUZDIDTESA-N 485.515 4.268 0 1 JIAF CO[C@@H]1[C@@H]([C@](C)(O)C(C)(C)C)[C@H]2CC[C@@]13Oc1c(O)ccc4c1[C@@]31CCN(CC3CC3)[C@H](C4)[C@@H]21 1772604749 WBANCDNNDMMESV-ZBZOSTGOSA-N 467.650 4.270 0 1 JIAF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)N(c1ccccc1)C=N2 1772622160 NVPPFHOPWLDNEO-SANMLTNESA-N 488.551 4.206 0 1 JIAF Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NCC(F)F)cc21 1857605405 JHNTVBLWBSVCFR-UHFFFAOYSA-N 457.427 4.131 0 1 JIAF CCOc1ccc(Br)cc1[C@H](C)NC(=O)N(C)S(=O)(=O)c1ccc(C)cc1 1857630322 MBORXUHYZDLNPK-AWEZNQCLSA-N 455.374 4.248 0 1 JIAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@@H]3c2cccc(C(F)(F)F)c2)ncn1 1911575863 KLZJSICNBNPIOK-MHXAIHSWSA-N 497.569 4.460 0 1 JIAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)cc1 2356289112 PSCDWEKWKQIVAI-FBLLAGFSSA-N 468.550 4.033 0 1 JIAF CC[C@@H]1CCCCN1c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 4048725 VXGRSYCMAMOEFM-HXUWFJFHSA-N 463.582 4.336 0 1 JIAF CCCCNC(=O)[C@H]1C(c2ccccc2OCC)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4152666 JPEUBILTKVWXMK-RBBKRZOGSA-N 456.539 4.119 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N1CCOCC1 4215610 RGUIBWKOOOVNOL-NHCUHLMSSA-N 483.403 4.339 0 1 JIAF COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn([C@@H]4CCOC4)c3n2)cc1 13470848 CIMDVWVCHFJIOZ-LJQANCHMSA-N 460.538 4.029 0 1 JIAF O=C(COc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12 13527388 DSJNSMNLGNQEBL-UHFFFAOYSA-N 493.527 4.384 0 1 JIAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)c(Cl)cc2o1 13685227 JFLDPXNTPNHXDV-UHFFFAOYSA-N 475.328 4.223 0 1 JIAF NC(=O)CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 13730421 LIHDQXVQZPHSJO-SFHVURJKSA-N 452.020 4.088 0 1 JIAF C[C@@H]1CCCC[C@@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1 13825492 XFAWSTHURRVWFP-OQVNQRKLSA-N 491.632 4.494 0 1 JIAF CCCCCCN1CC(=O)N2[C@@H](c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16043192 OKOQIAFXZBJNDQ-GJZUVCINSA-N 475.589 4.450 0 1 JIAF biogenic CC(C)C(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 28897125 XQKQVXGCURBIRV-UHFFFAOYSA-N 458.543 4.089 0 1 JIAF CC(=O)Nc1ccc(CN2C[C@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)cc1 35079528 IRMJCBJEBRFACN-QHCPKHFHSA-N 473.367 4.223 0 1 JIAF CNC(=O)c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)cc1 40845817 CWJJPIXJMBATKQ-UHFFFAOYSA-N 455.449 4.142 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1 43078338 ONFYRYNRAIDLRW-UHFFFAOYSA-N 457.424 4.469 0 1 JIAF CC(=O)N1CCC[C@H]2[C@@H](C[C@H]3CC[C@]4(O)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6N(C)C5)C[C@H]4N3)C[C@H](C)C[C@H]21 44352062 RUKJFUNEPHWKAK-YYROYYRNSA-N 485.757 4.288 0 1 JIAF O=C(Nc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1)c1cccs1 45162484 FIISEFYYRQFSNF-UHFFFAOYSA-N 482.052 4.222 0 1 JIAF CCN(CC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C)C(=O)Nc1ccc(Br)cc1 45301587 NAHRWSFCFZKMPB-HNNXBMFYSA-N 490.398 4.466 0 1 JIAF CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC 49020167 KLQBJPKPQBLAOR-UHFFFAOYSA-N 473.595 4.105 0 1 JIAF in-vitro O=C(OCCCCn1c(C2CC2)nc2c(NCc3cccc(F)c3)ncnc21)C(F)(F)F 82184736 OZHJUWXIBQNTPM-UHFFFAOYSA-N 451.424 4.341 0 1 JIAF O=C(N[C@@H](Cc1cccc(OCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl 84758412 KGOLCHLCEKRXMA-IBGZPJMESA-N 474.344 4.305 0 1 JIAF CC(C)[C@H]1C(=O)N[C@@H](c2ccc3c(c2)OCO3)C/C=C/C[C@H](C)Oc2ccccc2C(=O)N1C 95664483 AVKBHOYPOJUHQT-VEDSIKQYSA-N 464.562 4.487 0 1 JIAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95676565 CHMWYEVRTWMFCL-RCXJIHSJSA-N 489.547 4.005 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(C3=CCCCC3)cc2C1=O 95715592 CDADHUOSEIVGOP-OHUGHZGNSA-N 492.620 4.423 0 1 JIAF C[C@H]1[C@H]2[C@H](CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 95909360 NHZVBBRSFOQKCF-PCMDIFOXSA-N 462.671 4.126 0 1 JIAF biogenic,in-vitro O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN([C@@H]1C[C@@H]3CC[C@@H]1C3)C2=O)c1ccccc1 100800658 OLCMBTIIEDTKEY-MEKIYTOJSA-N 478.552 4.190 0 1 JIAF Cc1ccc(-c2cn(CC(=O)Nc3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)nn2)cc1 103253838 LKIUFHFJPRXSTR-UHFFFAOYSA-N 477.546 4.056 0 1 JIAF C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4nc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1 169334966 VAKUPGAELZEOEO-UHFFFAOYSA-P 477.572 4.206 0 1 JIAF CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 261167379 SENGWVUFOJLNFP-UYDDCFJDSA-N 480.730 4.132 0 1 JIAF in-vivo O=C(C[C@@H]1CC=CCCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 299812771 VJOZJBFMGBVMBJ-JTHBVZDNSA-N 468.981 4.493 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1 299854559 ABPMTNUZKFZRKL-XMERXJNXSA-N 468.605 4.372 0 1 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)c3ccc(F)cc3)N(C(=O)c3ccco3)C2)c1 299877003 GOTFZFWCCXYKON-JJEOQYAHSA-N 466.509 4.105 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@H](O)c6ccccc65)[nH]c4c3)cc2)CC1 586900504 CQRQSNURYQUOBA-NAKRPHOHSA-N 495.627 4.174 0 1 JIAF CC[C@H]1OCCC[C@@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586914587 WONYABOIIDYPDP-MAUKXSAKSA-N 472.528 4.158 0 1 JIAF CN(C)CCOc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959992 MBIMMMRITMFANL-NWVWQQAFSA-N 468.623 4.198 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(OC(C)C)cc5[nH]4)nc3n2)cn1 587130966 RWBMIAAAILHMTK-UHFFFAOYSA-N 466.496 4.394 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2[nH]1 587179832 AKDDIRODOJNRSZ-MRVPVSSYSA-N 498.268 4.296 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587220760 SXFWWIALIKTZBL-CQSZACIVSA-N 479.459 4.413 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 587619696 YQXAJAMZXVKKQX-PAUTXSKSSA-N 498.443 4.069 0 1 JIAF O=C(c1cccn(Cc2ccccc2)c1=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658047 IZLFJFTZDFDOPE-UHFFFAOYSA-N 469.447 4.240 0 1 JIAF C[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c2N1 587658287 JXGHQXGHRQRRQQ-SGTLLEGYSA-N 471.414 4.395 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(C(=O)O)=C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587731068 JVGYIWBVPBADAX-YTEVENLXSA-N 477.305 4.433 0 1 JIAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCCC1 587766502 NPJVFIHNYRGTBP-PSLXWICFSA-N 477.374 4.222 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)c(S(N)(=O)=O)c2)(C2CC2)N1 587840111 JMOJHVWUQBDMBM-OVWNDWIMSA-N 473.795 4.077 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C[S@](=O)Cn1cc(Cl)cn1 587858988 FGNBEJFACDRVOF-NDEPHWFRSA-N 461.758 4.152 0 1 JIAF COC(=O)Cc1c(C(=O)OC)c(OC)n(CCOc2cc(C)c(Cl)cc2C(C)C)c1OC 587943068 KJAPIXUUEPKZEM-UHFFFAOYSA-N 467.946 4.172 0 1 JIAF C[C@@]1(Cn2cnc3sc4c(c3c2=O)CCCCC4)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962713007 OXJWNKGIBHCTTK-HXOBKFHXSA-N 475.536 4.288 0 1 JIAF CC/C=C1\Nc2ccccc2C(=O)N1C[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963489884 ISFAHCAJAFVORY-IKKZKDMQSA-N 483.568 4.362 0 1 JIAF COc1cc([C@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)ccc1OCC(=O)O 963855781 TXKIRHNHGJLVDL-XHCCPWGMSA-N 499.560 4.367 0 1 JIAF Cc1nc2sc(C(=O)NC[C@H](C)c3cc(F)c(N4C[C@@H]5CC[C@H](C4)N5)cc3F)c(N)c2cc1F 1857582647 MAHWCFFCPAXVDZ-FPMFFAJLSA-N 489.567 4.078 0 1 JIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2 1857617346 FLENDVXQXXLUIT-UHFFFAOYSA-N 458.653 4.356 0 1 JIAF O=S(=O)(C[C@H]1CCCCO1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 1857769047 ZNAUQWQKLLOHBM-RBBKRZOGSA-N 482.602 4.150 0 1 JIAF CC(=C[C@@H]1[C@H](C(C)=CC[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C=C[C@]2(C)[C@H](O)CC[C@@H](C)[C@H]12)C(=O)O 2356328577 XGCLWUDSOKKOLH-LJSHPVHGSA-N 492.697 4.334 0 1 JIAF CCCCCC[C@](C)(O)[C@@H]1Cc2c(cc3c(c2OC)C(=CCN2C=CNC2)C=C(C(=O)OCC)O3)O1 2356815513 CSMKDANDAZHNFR-CUBQBAPOSA-N 498.620 4.277 0 1 JIAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12 3048096 FURILVAVOWUINA-UHFFFAOYSA-N 468.453 4.033 0 3 JIAF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)N1CCCC1 12879111 BUZLPIXFSDVRRH-XLICDHNASA-N 489.703 4.111 0 1 JIAF biogenic O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2cccc(I)c2)CC1 13470646 GDWQRQGLRYZDPH-UHFFFAOYSA-N 468.766 4.268 0 1 JIAF CC(C)c1nc2c(c(C3CC3)nn2C)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 28754688 RDIGASCLKYSXAD-MMKWGKFASA-N 467.541 4.375 0 1 JIAF COc1ccc(Cc2cc(C3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)nc(N)n2)cc1 28760854 RTDFOQNIWNUYOL-UHFFFAOYSA-N 450.970 4.260 0 1 JIAF N=C(NCc1ccc(Cl)c(Cl)c1)NC(=N)Nc1ccc(I)cc1 29416687 ILDZSRIQZFCVND-UHFFFAOYSA-N 462.122 4.259 0 1 JIAF Cc1cccc(C(=O)Nc2ccc(CN(C)C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)c1 35922605 WFCDCXCREAEXPP-MHZLTWQESA-N 491.542 4.137 0 1 JIAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)c(F)c21 64548487 KQAZKHAFHWSVKK-UHFFFAOYSA-N 451.517 4.343 0 1 JIAF COc1ccc(C)cc1S(=O)(=O)N1CCC(CN2CCC(c3ccc(F)cc3)CC2)CC1 73129503 PEENEVREEPDLEY-UHFFFAOYSA-N 460.615 4.423 0 1 JIAF O=C(CSc1nnc(-c2cccc(NC(=S)NCCO)c2)o1)c1ccc2ccccc2c1 73166929 OIUHNPNOZYDZJW-UHFFFAOYSA-N 464.572 4.144 0 1 JIAF CCNc1nc(NCCCCNC(=O)c2cc(Cl)ccc2OC)nc2cc(OC)c(OC)cc12 82119837 LZLQIYCPVVPENW-UHFFFAOYSA-N 487.988 4.363 0 1 JIAF CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82210870 OJYIGUCDBBSENO-GHTZIAJQSA-N 481.033 4.454 0 1 JIAF COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(F)c1Cl 95581225 PRWWZFDTSMOIMU-UHFFFAOYSA-N 469.266 4.014 0 1 JIAF COc1ccc(COC[C@@]23Oc4ccccc4[C@@H](NC(=O)N2C)[C@H]3COC(=O)c2ccccc2)cc1 95784226 ICDCZOZTISHECA-LOLUNWTRSA-N 488.540 4.170 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(OC(C)(C)C)cc21 96282234 KCCBOBQOQSMRCD-KMDXXIMOSA-N 490.591 4.442 0 1 JIAF Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@@H]2C1=O 104256744 HLOGVJRVWAHNFV-SQOJHYPKSA-N 467.363 4.121 0 1 JIAF Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@@H](O)[C@H](N)C3)ccc2F)c1F 140290734 JDXDVNMKQNFAFD-PSUKHOSGSA-N 470.495 4.323 0 1 JIAF CCCOc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1 168237431 GMLWQFRZINHDEH-YCEDGAFSSA-N 464.541 4.280 0 1 JIAF CC[C@@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1 169707220 ZEZJDHVNNRPJPE-ROUUACIJSA-N 458.440 4.149 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cnc(-c4ccc(F)cc4)c3)c2)c2cncnc21 169707906 JNBOPWSOVIWMAD-UHFFFAOYSA-N 483.507 4.280 0 1 JIAF O=C(NS(=O)(=O)N1CC(F)C1)c1cc(C2CC2)c(OCC2(C(F)(F)F)CCCCC2)cc1F 225246011 KYYXASBWEUDSOQ-UHFFFAOYSA-N 496.498 4.223 0 1 JIAF Cc1cc2c(-c3cncc(N)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2nc1O 473092827 SNHDOVDTEMKAHA-DHIUTWEWSA-N 462.598 4.027 0 1 JIAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586913315 QGXWWUSRJZKYKW-JYFHCDHNSA-N 475.637 4.278 0 1 JIAF O=S(=O)(NCCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1c(Cl)cccc1Cl 586942722 HOVFLPYNSLBTAW-UHFFFAOYSA-N 489.253 4.440 0 1 JIAF O=C1C[C@@H](Cc2nc3ccc(Br)c(O)c3[nH]2)c2c(Br)cccc2O1 587002967 ZKCWFCALMRUBCU-MRVPVSSYSA-N 452.102 4.429 0 1 JIAF COC(=O)c1cccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c12 587221975 XFPLTZABYJRKFM-LJQANCHMSA-N 467.522 4.439 0 1 JIAF COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587407621 DDQVSXQWXQTZGQ-UIOOFZCWSA-N 461.470 4.021 0 1 JIAF CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516134 YLPZXYPHUHNYFP-FQRUVTKNSA-N 457.567 4.480 0 1 JIAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O[C@@H](C)C(=O)N(C)C 587571471 LFFYPGJJMDYNQM-HIXPLRPKSA-N 477.513 4.349 0 1 JIAF CC1(C)C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(OCC(=O)O)cc2O1 587617961 RXEASRHDIOXKDU-GJZUVCINSA-N 462.454 4.274 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nnc(-c4ccccc4)n3C)c(=O)c3ccccc23)c(O)c1 587666575 DLCGWAIJLUZNLU-UHFFFAOYSA-N 466.545 4.400 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)Oc3ccc(Br)cc32)N1 587684313 PHKMBFQQMSQAJK-HOGDKLEQSA-N 483.131 4.489 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3OC[C@H]1C 587739286 VAKKJPIZQFKDQG-VUHZHCFISA-N 495.295 4.214 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3c(c2)C(C)(C)C(=O)N3)N1 587793785 LEYSDUDFTFPKFR-DAOPMYJZSA-N 475.358 4.461 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587794497 VJQKSXHVMKPSSH-MCMMXHMISA-N 479.438 4.228 0 1 JIAF COc1cc(OC)c2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(C(=O)O)[nH]c2c1 587802300 KUFHVGDBQLEPHN-HOGDKLEQSA-N 463.303 4.409 0 1 JIAF Cc1cc(O)c2c(c1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1cc(O)cc(O)c1C2=O 587832665 KPVNWJWPNHVESJ-YDGUKXNOSA-N 484.321 4.384 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832829 DCBGMBFTDDRYRX-DMZKTXOQSA-N 464.331 4.392 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 587839445 HAAIJXKQLVJPOC-LHSJRXKWSA-N 463.372 4.424 0 1 JIAF CN1CCN(c2nc(N3CCC(CNC4CCC4)CC3)c3c(-c4ccccc4)csc3n2)CC1 653751564 XAAYFDPZDYVVPY-UHFFFAOYSA-N 476.694 4.469 0 1 JIAF CC(C)CS(=O)(=O)n1ccc2c(-c3cccc(C(F)(F)F)c3)cc(N3CCN(C)CC3)nc21 653854665 XMZPXAYYBORJQQ-UHFFFAOYSA-N 480.556 4.308 0 1 JIAF COc1c2c(cc3occc13)OC(C)=C[C@]21N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962633891 JKYGHYFBDNEFGQ-KSFYIVLOSA-N 461.392 4.479 0 1 JIAF CCOC(=O)[C@]1(c2ccccc2C2OCCCO2)c2ccsc2CCN1Cc1cccnc1 962996378 JOMHIHYTZGJQFS-SANMLTNESA-N 464.587 4.444 0 1 JIAF COC(=O)c1cn2c(C)c([C@@]3(C)N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)sc2n1 963185687 PTPYETXHWOSNED-DJJJIMSYSA-N 487.887 4.025 0 1 JIAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H]1c2ccc(Cl)cc2C[C@H]1C(=O)O 1772630208 FKAIMTZSOKTZRW-ATIYNZHBSA-N 499.007 4.386 0 1 JIAF O=C(c1ccc2nc[nH]c2c1)N1CCc2nc(=NCc3cccc(Oc4ccccc4)c3)[nH]cc2C1 1857616164 LADRSHBPKIXODH-UHFFFAOYSA-N 476.540 4.378 0 1 JIAF CC1(C)C[C@@H](NC(=O)Cc2cccs2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 2356312022 QZKPHSSTZHHVCE-ZKBLBJRCSA-N 483.678 4.234 0 1 JIAF CC(=O)OCC=C(C)CC[C@@H]1C(COC(C)=O)=CC[C@@H]2[C@@](C)(COC(C)=O)C(=O)CC[C@@]12C 2356657686 QCUWSJLOVAEKSM-MFYWSIJSSA-N 462.583 4.340 0 1 JIAF C[C@@H]1CN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4C 2356718234 OJUDPWATXOUJOB-NGJJIYCSSA-N 461.606 4.057 0 1 JIAF COc1cc(O)c(C(=O)O[C@@H]2C[C@@]3(C)C2=C(CO)[C@H](O)[C@H]2CC(C)(C)C[C@H]23)c(C)c1Cl 14681169 OMAGQTXDHXASNM-UWLCBEMFSA-N 450.959 4.014 0 1 JIAF endogenous,in-man O=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12 28367015 RPJDZINHBYUYQN-UHFFFAOYSA-N 466.177 4.040 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@H](c2cc(Cl)cc(Cl)c2)O1 28974707 RDJHYOGQETXERU-ONSXPEOJSA-N 458.242 4.061 0 1 JIAF NS(=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3ccccc3)c2)c(Cl)c1 29043868 MKYVJXCFWCUGQQ-UHFFFAOYSA-N 467.330 4.451 0 1 JIAF O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NC[C@H](CN1CCOCC1)O2 38149710 YIBPPXKCYWGKQV-LJQANCHMSA-N 495.004 4.273 0 1 JIAF CC(=O)c1ccc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)s1 42989561 FFEXPLBLMYAPAG-QGZVFWFLSA-N 460.555 4.174 0 1 JIAF CN1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCc4ccccc4)c(F)c3)c2)CC1 45167529 ZYACJRJOWARQPI-UHFFFAOYSA-N 467.610 4.155 0 1 JIAF COc1cc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82179466 IILSCQQPQYHKSX-OAQYLSRUSA-N 490.583 4.486 0 1 JIAF CCOc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2Cc2ccccc2Cl)cc1 82191266 AVIYGZSDNFZBMO-INIZCTEOSA-N 491.979 4.484 0 1 JIAF C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95584675 KCGMIQQXZFFRLL-CNZWOIIDSA-N 491.669 4.467 0 1 JIAF CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95679069 BBROUNWBLSFMDY-ISJBWFOZSA-N 482.621 4.436 0 1 JIAF Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@H]32)c1 95878416 UCPXYGLNWWLZSO-AMDXRBSFSA-N 452.551 4.339 0 1 JIAF C[C@]1(O)CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1 101469863 WDKKBALXHJZPGS-CWSKOGRWSA-N 458.513 4.305 0 1 JIAF CCc1cc(=O)c2ccc(OCc3ccccn3)c(COC(=O)[C@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2o1 101995888 RTPSLHBOBRDKFR-NSOVKSMOSA-N 491.540 4.495 0 1 JIAF Cc1c(N2C(=O)C(Cl)=C(Nc3ccc(Cl)c(Cl)c3)C2=O)c(=O)n(-c2ccccc2)n1C 102261626 OPYZYQCOFXBNOF-UHFFFAOYSA-N 477.735 4.227 0 1 JIAF CC[C@H]1C[C@H](n2c(=O)nc(-c3ccc(NC)nc3)c3oc4ncc(-c5cnn(C)c5)cc4c32)CCO1 103131374 XNQLEUZDIJTWDV-MOPGFXCFSA-N 485.548 4.172 0 1 JIAF COc1cccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CC(C)C)c1 105223744 PQWBBRQVNDYBPV-KDURUIRLSA-N 477.609 4.466 0 1 JIAF O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1 114601473 JRESDQOKKZYZGG-UHFFFAOYSA-N 485.009 4.125 0 1 JIAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21NC(=S)N(CCC(F)(F)F)C1=O 140936127 CLSWHUOMCGBJCC-HRCMYCDISA-N 482.568 4.471 0 1 JIAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CC[C@@H](N2CCCC2)C1 144228593 JWDQBKBMDXXBQG-HXUWFJFHSA-N 453.550 4.074 0 1 JIAF COc1cc(OC)cc(N(C[C@@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 149548741 INWHLZUNIJSPHA-JOCHJYFZSA-N 473.455 4.109 0 1 JIAF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[18F] 169346191 OJKUREGQWWDLDK-GDCUDJDQSA-N 481.574 4.434 0 1 JIAF CNC(=O)COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1 169696832 XNODKRDDVCLGGQ-XMMPIXPASA-N 485.544 4.237 0 1 JIAF Cc1ccc(-c2noc(C3CC(O)(C(F)(F)F)C3)n2)cc1NC(=O)c1cnc2ccccn12 206107246 GSZAAFHRPAZVGN-UHFFFAOYSA-N 457.412 4.116 0 1 JIAF Cc1ccnn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1 218622610 SFSRFYDTGQPIJA-ZJSXRUAMSA-N 473.621 4.447 0 1 JIAF CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)[C@H]1CCC[C@H]2[C@H](c2cccc(F)c2)N[C@@H]1c1cccc(F)c1 253953055 XHHHRPPGOTYWLB-WHGMEAMLSA-N 484.572 4.465 0 1 JIAF CS(=O)(=O)c1ccc(CN2CCCN(CC[C@](O)(c3ccccc3)c3cccc(F)c3)CC2)cc1 261075336 AVKQBZLJVGNTGC-NDEPHWFRSA-N 496.648 4.063 0 1 JIAF C[C@H](N[P@](=O)(Oc1cccc2ccccc12)O[C@@H]1C[C@H](O)[C@@H](CO)C1)C(=O)OC1CCCCC1 299855300 DKKYUOFNPCKNII-BVLYKHLSSA-N 491.521 4.329 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@@H]2c1ccc(OC)cc1 299881145 NMBRQKGRWJWQEW-KNZZBEHHSA-N 471.550 4.117 0 1 JIAF COC(=O)c1cc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2c(F)c1Nc1ccccc1 586924826 BARBZGFUCIFTCT-UHFFFAOYSA-N 495.532 4.451 0 1 JIAF CCCOc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2cc1Br 586946953 WPQOQHXPHWRTSX-OAHLLOKOSA-N 494.411 4.239 0 1 JIAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1 587148026 YAIQIVSMUHYHAR-UHFFFAOYSA-N 460.509 4.495 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(Cc5c(F)cncc5Cl)[nH]c4c3)cc2)CC1 587175716 FSFPSKASUQMDHH-UHFFFAOYSA-N 492.986 4.341 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587220759 SXFWWIALIKTZBL-AWEZNQCLSA-N 479.459 4.413 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(C[C@@H](N)C(=O)O)cc2)N1 587745029 IZRPWQXFNHQLFP-RFHMVHFQSA-N 483.381 4.369 0 1 JIAF COc1cc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC 587805869 HZOPOOWGXSHHGD-IPQOISQHSA-N 482.346 4.257 0 1 JIAF CC(C)N1CCN(CCNC2CCN(c3cccc(NC(=O)OCc4ccccc4)c3)CC2)CC1 618009164 FMQRRTJDHRNICG-UHFFFAOYSA-N 479.669 4.020 0 1 JIAF CCOC(=O)CCNC(=O)C[C@H](Nc1cc(-c2cccc(OC)c2)nc(C)n1)c1cccc(OC)c1 653668911 FCYPRHUJWSWCHK-DEOSSOPVSA-N 492.576 4.082 0 1 JIAF Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O 653844317 RMJCEGLNPZWTPU-UHFFFAOYSA-N 463.559 4.285 0 1 JIAF CC(C)(O)Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1 653846528 LAYMXNJSUDFINH-UHFFFAOYSA-N 480.012 4.143 0 1 JIAF COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCC(=O)N1CCCCC1 653905291 XXGLJXMOHXDKFG-WQRHYEAKSA-N 471.351 4.342 0 1 JIAF CN(CC[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)OC(C)(C)C 963195460 LPIGZKKIUJGICU-DNVCBOLYSA-N 450.885 4.430 0 1 JIAF COc1ccc2c(c1OC)[C@]1(CCc3ccc(O)cc31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963775542 JWTOQJYJJVAEOU-GDLZYMKVSA-N 482.536 4.348 0 1 JIAF N=C(N)Nc1ccc(C(=O)Oc2ccc(CCC(=O)Nc3ccc(CC(=O)O)cc3)c(Cl)c2)cc1 1772588432 PWEZYKUBUFPHFK-UHFFFAOYSA-N 494.935 4.063 0 1 JIAF CC(C)(C)c1cc(C(=O)Nc2ccccc2C(=O)NCCCNC(=N)N)cc(C(C)(C)C)c1 1772589682 JKLIWLYKZQAMOZ-UHFFFAOYSA-N 451.615 4.137 0 1 JIAF CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4nccc(C(=N)N)n4)c3)CC2)[C@H]1c1ccccc1 1772604477 JKFAGGDDAYJHJN-BPXKWBHBSA-N 485.592 4.403 0 1 JIAF C[C@H](NC(=O)[C@H]1CCC(=O)O1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772629636 FEGDYXJOBXKFSH-WGXRPPGPSA-N 466.553 4.385 0 1 JIAF O=S(=O)(NC[C@@]1(O)C[C@@H](c2ccccc2)Oc2ccccc21)c1cccc(Br)c1 1857594330 AFFFNNZKUVBKJA-VXKWHMMOSA-N 474.376 4.139 0 1 JIAF O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1OC(F)(F)F)N1CCN(C(=O)c2ccco2)CC1 95600276 PRZHOCJITIHECU-NRFANRHFSA-N 491.441 4.455 0 3 JIAF CCCc1cn(-c2ccc3c(c2)[C@@]2(CC(=O)N(C)[C@@H]2c2ccccc2)C(=O)N3CC(C)C)nn1 203470393 VGZFGYZQEIUOGR-XNMGPUDCSA-N 457.578 4.064 0 3 JIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC 767648 KXYUFGXBWLKPLI-LADGPHEKSA-N 478.520 4.302 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@@H]3C(=O)N[C@H](C)CO)ccc2c1 790440 KQJSVTXTVPXFDH-SMABIVBASA-N 496.648 4.015 0 1 JIAF Cc1cc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2 13800205 PGZYSMSBROYGAI-QVDUQQMDSA-N 466.581 4.462 0 1 JIAF N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/[C@H]2CCCN2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 14962475 GYPFQZVHONCAQV-BGWDACCJSA-N 479.584 4.266 0 1 JIAF O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2)c1 27753688 BXVLOKOSLGIICL-ZMOGYAJESA-N 450.560 4.289 0 1 JIAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(C(=O)N[C@@H]4CCNC4)c3)nnc2c1 38269504 GFBCFNSBHPNIGR-JOCHJYFZSA-N 452.562 4.452 0 1 JIAF COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1 40933091 NFTNRGTUJZJZRI-UHFFFAOYSA-N 460.365 4.145 0 1 JIAF COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21 43196321 SQOXYOBZJLLXKB-UHFFFAOYSA-N 494.569 4.025 0 1 JIAF O=C1C2=NCC3(CCCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 45353119 NDZQHHPJKXAHOW-FQEVSTJZSA-N 493.629 4.284 0 1 JIAF COc1cc(OC)cc(-c2ccc3c(c2)[C@@H](CC(=O)OCC2CC2)C(C(=O)OCC2CC2)=C(N)O3)c1 72113859 XUHDWDYGKMMBRL-HSZRJFAPSA-N 493.556 4.314 0 1 JIAF COc1cc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCN2CCCCC2)ccc1O 82187040 NLQIIABKXRJNIQ-UHFFFAOYSA-N 490.583 4.487 0 1 JIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187113 ARKJKSNCVRNYAZ-UHFFFAOYSA-N 452.921 4.077 0 1 JIAF COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1 95678238 HIZAXMBYTZOIAT-JIMJEQGWSA-N 487.556 4.197 0 1 JIAF CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95678728 RFSXMDVZFWHRJB-HRGDABNKSA-N 495.664 4.397 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]1C 95689139 PVKMDQXGIZYRFS-WYEJZRMESA-N 485.600 4.294 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1Cl)CC31CN(C(=O)CC2CC2)C1 95868727 TYKFUBYMPYLPTF-XMMPIXPASA-N 494.035 4.270 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4ccccn4)c31)[C@H]1CC[C@@H](C2)N1 96175331 AZVNHRZEAQFANQ-HTAPYJJXSA-N 459.571 4.334 0 1 JIAF CN1CCCc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc21 143824777 FNGLHPVBGGVTRR-UHFFFAOYSA-N 457.925 4.208 0 1 JIAF C[C@@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@@H]3[C@@H](C)CO[C@@]3(C)O5)C[C@@H]3[C@@H](C)CO[C@@]3(C)O4)C[C@@H]12 169345873 HFZTVRRNBDAJIS-RZUOBBCBSA-N 456.579 4.487 0 1 JIAF COc1ccc2cccc(CCNC(=O)C3CN(C(=O)c4ccc(C(F)(F)F)cc4)C3)c2c1 169351168 PGCYTLBONYGMGF-UHFFFAOYSA-N 456.464 4.298 0 1 JIAF Cc1csc(CNC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(C)c3[nH]2)n1 205653708 PPNLAXBCPARPGT-UHFFFAOYSA-N 458.551 4.105 0 1 JIAF COc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2cc(C)c(C)cc2-n2nccn2)no1 218139015 KRHUCICAAYFNCG-SFHVURJKSA-N 464.913 4.183 0 1 JIAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4scnc34)cc2)CC1 220603535 ZTLWIVBCWOQYNV-UHFFFAOYSA-N 491.610 4.249 0 1 JIAF Cc1cc(CN(C)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(=O)O)ccc1OCCN1C(=O)CCC1=O 220752449 QAYGSYUPTPNMJG-OSPHWJPCSA-N 472.969 4.070 0 1 JIAF C[C@@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@@H]3[C@H](C)CO[C@]3(C)O5)C[C@@H]3[C@H](C)CO[C@@]3(C)O4)C[C@@H]12 253804850 HFZTVRRNBDAJIS-FMMWNQLCSA-N 456.579 4.487 0 1 JIAF CN(Cc1ccc(C2CCNCC2)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 299820581 BRWPJGJHJUEZTD-UHFFFAOYSA-N 463.603 4.227 0 1 JIAF COC(=O)c1cc2nc(CS(=O)(=O)c3ccc(OC)cc3)[nH]c2c(F)c1Nc1ccccc1 586920752 QLXWKQGHXKYOIK-UHFFFAOYSA-N 469.494 4.215 0 1 JIAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586923931 ANVACMMRXNYSPE-UHFFFAOYSA-N 487.525 4.240 0 1 JIAF COC(=O)c1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 587090951 CUNMGDLHLYBPEC-UHFFFAOYSA-N 457.449 4.155 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3-c3nc4nonc4nc32)[C@H]1c1ccc(F)cc1 587343475 CFVLLGBMGOTPBJ-UQBPGWFLSA-N 452.401 4.141 0 1 JIAF COc1cc(CC(=O)O)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587346948 CRQWMBXLYWOPJB-AZGAKELHSA-N 466.461 4.450 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540479 AQBUDMBWBIAWFJ-GBXCKJPGSA-N 452.846 4.035 0 1 JIAF C[C@]1(c2cc(Br)ccc2OCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540726 QTPJUVTZTZQIIC-NFBKMPQASA-N 485.286 4.495 0 1 JIAF COCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587546505 OFPCSFRJNRPJAX-RDPSFJRHSA-N 496.313 4.005 0 1 JIAF O=C(n1ncc2ccc(Cl)cc2c1=O)C12C[C@@H]3C[C@H](C1)CC(n1nnc(-c4ccccc4)n1)(C3)C2 587653476 WXXASUNLJAHTBZ-PISAZTPISA-N 486.963 4.339 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4nccnc4c3)c(=O)c3ccccc23)c(O)c1 587665976 VIMHNRKCNYMESO-UHFFFAOYSA-N 465.513 4.247 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802107 JUURDSWGSQYKDQ-AMXDTQDGSA-N 461.331 4.419 0 1 JIAF CC(C)OC(=O)N1CCC(n2ncc3cc(-c4cc(F)c(C(=O)N(C)C)cc4F)ncc32)CC1 653859560 FUDOTZSXBVXREK-UHFFFAOYSA-N 471.508 4.260 0 1 JIAF Cc1cccc(C)c1[C@]1(c2cccc(CN3CCN(C)CC3)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962923709 RTLXJERPAMTAHE-YZNIXAGQSA-N 487.619 4.081 0 1 JIAF COC(=O)c1ccc([C@]2(c3ccc(OC)nc3)c3cccc(Br)c3CCN2C)o1 963289203 JQAVQFSFTIOQSO-QFIPXVFZSA-N 457.324 4.012 0 1 JIAF COc1cc2c(cc1OC)[C@@](C)(CC(=O)OC(C)(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808833 TWPBLDVQMRUACI-MUUNZHRXSA-N 492.572 4.400 0 1 JIAF COc1ccc2c(c1)CCN(C(=O)Cc1cc(O)no1)[C@H]2C(=O)Nc1ccc(C(C)(C)C)c(F)c1 1772575092 GSZJCGDGBYIJKI-XMMPIXPASA-N 481.524 4.133 0 1 JIAF Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3cccnc3OC[C@@H]3CCOC3)c12 1772652914 FOCULARJXTWQEM-QGZVFWFLSA-N 453.568 4.385 0 1 JIAF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CC(=O)NS(=O)(=O)c1ccc(C)cc1 1857540573 IJCWODFWEJTCQM-NHDOVPPCSA-N 497.657 4.486 0 1 JIAF COc1ccc2c(n1)CCN(C(C)=O)[C@@H]2C(=O)Nc1ccc(OCc2ccccc2Cl)cc1 1857554909 SBLXUTDYBJYLLL-DEOSSOPVSA-N 465.937 4.407 0 1 JIAF Cc1cccc(-n2c([C@H](CC(C)C)NS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)c1 1857743968 ZXVZSTWMCROELX-DEOSSOPVSA-N 476.602 4.342 0 1 JIAF CN(C)C/C=C/C(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12 1911584837 RZINFYSMYAHIRU-QPJJXVBHSA-N 453.493 4.262 0 1 JIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)[C@@H]4C=CC[C@H](C)C4)CCC[C@@H]3[C@H]2[C@H]1C 2356294405 UJCQCGGFEFJKIU-KCJXJWCWSA-N 455.595 4.432 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)[C@@H]2O[C@@]34C[C@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@@]1(C)[C@@H]4CC(=O)O[C@H]1c1ccoc1 2356346230 MHWKYWFNOIHYQM-ONKLIKCSSA-N 470.562 4.252 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356858587 TVNLAWCTCXPKQY-GLDBNDOTSA-N 489.697 4.469 0 1 JIAF COc1ccc(-n2nnnc2[C@H](c2ccccc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72136080 FZMYGRFBUPCXOP-HSDHKRTLSA-N 466.589 4.091 0 3 JIAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2nccc3ccccc23)cc1 13761523 AFZSZVWTPJVSMZ-MUUNZHRXSA-N 467.477 4.371 0 1 JIAF CCOC(=O)C1CCN(C(=O)c2cccc(N3C(=O)N[C@H]4C[C@]3(C)Oc3ccc(C)cc34)c2)CC1 15951909 GCNAGIQDRRDKHR-CUNXSJBXSA-N 477.561 4.180 0 1 JIAF C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1)N(C)C 34561128 LAFMSVDAYLPWTK-ACJLOTCBSA-N 496.029 4.400 0 1 JIAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cccc(C)n3)cc2)o1)C1CCCCC1 45258439 KTVWTLBICMQZIN-DEOSSOPVSA-N 474.561 4.327 0 1 JIAF COc1cc(CC[C@H](OC(C)=O)C2([C@@H](CCC[C@H](C)O)OC(C)=O)CCCC2)ccc1O 85596870 HCEICXFOQVDLQQ-VWMXVWASSA-N 450.572 4.308 0 1 JIAF biogenic,in-vitro CCCN(CC1[C@@H]2COC[C@H]12)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 96172626 PQNJSDAXWWLRJQ-AYHJJNSGSA-N 487.622 4.344 0 1 JIAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H]2CCc4cc(-c5nccs5)ccc42)C3)nc1 96284006 JSJHUXMAZWAWGK-DEOSSOPVSA-N 474.630 4.368 0 1 JIAF COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 104645926 PWGWENSINLYWEH-JAMKYWPSSA-N 494.632 4.040 0 1 JIAF CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1c(c3ccccc3n1S(C)(=O)=O)C2=O 114802167 MVUKOKFQWYIGKR-UHFFFAOYSA-N 454.592 4.040 0 1 JIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4C[C@H](C)O[C@H](C)C4)cc3)oc2c1 168519635 KBXGTSSSPDIPDN-OTWHNJEPSA-N 476.577 4.233 0 1 JIAF CCOC(=O)[C@H](Cc1ccccc1)C1=NC=N[C@@H]2[C@@H]1N=CN2c1ccc(OC(F)(F)F)cc1 169344401 RHYIQRLLDJSZDP-NRSPTQNISA-N 458.440 4.033 0 1 JIAF Cc1cnc(Nc2ccc(C3CCN(C)CC3)nc2)nc1CCc1ccccc1C1(C(N)=O)CC1 211028882 ADIYOWKIIDYVOH-UHFFFAOYSA-N 470.621 4.035 0 1 JIAF O=C(NS(=O)(=O)N1CCC1)c1cc([C@@H]2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216251116 DAPWXXFAVRDIOV-HAVBXNNZSA-N 498.567 4.224 0 1 JIAF N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC1 261083157 CBTXUDOZDSTTCZ-SHTZXODSSA-N 451.402 4.366 0 1 JIAF O[C@H](c1ccc(Br)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 586996786 KJFPBEWTHLKHNM-LLVKDONJSA-N 464.488 4.060 0 1 JIAF Cc1c(Br)cnc2[nH]c(C[C@H]3CC(=O)Oc4cccc(Br)c43)nc12 587001994 CXPXPERPXZBLNP-VIFPVBQESA-N 451.118 4.427 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(Cl)c(Cl)cnc5[nH]4)nc3n2)cn1 587128219 JFLGFDDCHXTJBE-UHFFFAOYSA-N 478.294 4.309 0 1 JIAF Oc1cccc2nc(-c3cc(I)ccc3I)[nH]c12 587178552 FQRQYCWEXUVSDX-UHFFFAOYSA-N 462.028 4.145 0 1 JIAF CC(=O)N(C)c1cccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587570535 JETJDGZPXFCPPS-KIFGUGJMSA-N 458.514 4.307 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)CCC(=O)O)(c2ccccc2Cl)N1 587694303 GSKCEMSJOYLDAL-QKVFXAPYSA-N 483.765 4.000 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2c(F)cccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587722597 TXEWITFQIWTXFA-FVINQWEUSA-N 456.258 4.042 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587759866 HUPAVIDGAXMDSH-FMKFIRIRSA-N 461.375 4.013 0 1 JIAF COc1cc(OC)c([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587810925 YLKMKHXLBGPXAB-IPQOISQHSA-N 482.346 4.257 0 1 JIAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(c4ccccn4)CC3)nc21 653844225 CFENNJLQUWDRNC-UHFFFAOYSA-N 467.360 4.024 0 1 JIAF COc1cc([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc(Br)c1OC 962637356 RPWSOTSDKBIKGG-GDBMZVCRSA-N 476.245 4.053 0 1 JIAF Cc1ccc([C@@]2(c3ccccc3CN3CCOCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)c1 962890063 BGDYYBCYTKHWHK-YTMVLYRLSA-N 474.576 4.166 0 1 JIAF CCn1cc(-c2nn(-c3ccccc3)cc2[C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(C)n1 963021674 HDZUMYZJVAKFKO-HFJWLAOPSA-N 452.562 4.207 0 1 JIAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963151602 TXUCDOCVJJQWPE-LNLFQRSKSA-N 490.578 4.199 0 1 JIAF CCc1ccc([C@@]2(c3cc(Cl)cc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963200647 FMUJFSLHPHWRIN-AOJNWGRGSA-N 495.410 4.329 0 1 JIAF CC(=O)Oc1ccc([C@@]2(c3ccc(Cl)nc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963228199 NQGWWTOLPIIFCD-OZXSUGGESA-N 473.916 4.099 0 1 JIAF C[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CC4)c3)ccc21 1772571838 HETHIRVCVHMSMQ-NRFANRHFSA-N 496.659 4.477 0 1 JIAF Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1 1772602804 AXUMKHPDHMYHHU-UHFFFAOYSA-N 489.628 4.266 0 1 JIAF CC1(C)O[C@@]23C[C@H]1C[C@H](OC(=O)c1ccoc1)[C@]2(C)[C@@H](OC(=O)c1ccoc1)CC[C@@]3(C)O 2356711405 XTSYDGXYRUWSFF-XQSOFYKVSA-N 458.507 4.132 0 1 JIAF CC(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCC(C)C 15937438 QOYKMXIVDZNHRI-UHFFFAOYSA-N 457.600 4.395 0 3 JIAF CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3cccs3)[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc1 61921175 LYAHXDGXMRBXIC-FDDCHVKYSA-N 482.627 4.365 0 3 JIAF CC(C)[C@]1(O)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=S)N1CCSc1ccccc1 1646947 ZYUBCAJDNQZGSJ-FQEVSTJZSA-N 476.492 4.453 0 1 JIAF COc1ccc(CCN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(C)cc3)C2=O)cc1 16032410 MWAAKLWQNZISNC-GGXMVOPNSA-N 479.580 4.413 0 1 JIAF biogenic CCCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 25988148 DFHTYEKEXQDADI-YNJKOYDBSA-N 481.637 4.173 0 1 JIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N32)c1OC 26771580 CSGNPQAKKLDMQI-ATIYNZHBSA-N 473.573 4.203 0 1 JIAF biogenic COc1ccc(NC(=O)c2ccc(-c3ccc(C4=N[C@H](C)ON4)cc3C)cc2)cc1N1CCN(C)CC1 27315795 IZWVNIOBAHBJRE-FQEVSTJZSA-N 499.615 4.302 0 1 JIAF CC(=O)C1=NN(c2cc(Cl)ccc2F)C[C@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1 28953492 VXEBTZZUKSNQHZ-AREMUKBSSA-N 485.003 4.126 0 1 JIAF COc1ccccc1Cc1c(NS(=O)(=O)C(F)(F)F)c(=O)[nH]c2cc(C(F)(F)F)ccc12 29343398 MJXLASBZAXDFIX-UHFFFAOYSA-N 480.386 4.408 0 1 JIAF CCCC[C@@H](CC)C(=O)OC[C@@]1(CO)C/C(=C\c2ccc(F)c(Br)c2)C(=O)O1 40422067 GBNWUXWRPWEVDL-MFKFKSQGSA-N 457.336 4.409 0 1 JIAF Nc1ccccc1CNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074139 BNPKKHOUGAJGDU-HSZRJFAPSA-N 486.597 4.024 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@@H]1O 86027222 AYDKOFQQBHRXEW-YQEQIJNVSA-N 490.725 4.054 0 1 JIAF in-man COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3)cc1 95877346 CRERKSHSHFBHQE-LJGDZFJRSA-N 464.587 4.209 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@H](CO)N3C)cc1 95877619 LDBJMIMXUXPDIQ-UGIARPQZSA-N 482.577 4.064 0 1 JIAF CN(C(=O)O[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1)c1cccc(F)c1 96168539 GDUICJCQLDVLNR-FUHWJXTLSA-N 453.392 4.380 0 1 JIAF COCCOc1ncccc1[C@H]1c2c(C(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 96177286 BUJBNDIUVHYUIF-QHCPKHFHSA-N 459.506 4.358 0 1 JIAF Cc1c([C@H](c2ccc(O)cc2)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 100638300 MDRBVJNJACQEGE-QHCPKHFHSA-N 454.482 4.182 0 1 JIAF O=C(O)C[C@@H](Nc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O)C(=O)O 114711382 SVYGMLQAQLQVPF-FCIYXJNOSA-N 496.608 4.017 0 1 JIAF Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(Cl)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 220650769 VTAUITWZZNYEHW-KBARZSOFSA-N 472.826 4.091 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]23C)C1 257421774 FYYIHVSEGVWNCF-RHWHBUJASA-N 458.639 4.158 0 1 JIAF endogenous,in-man CCOC(=O)c1ccc2nc(-c3cc(S(=O)(=O)N(CC)CC)ccc3N3CCCCC3)[nH]c2c1 586930115 FVSVJVYVBSNSDY-UHFFFAOYSA-N 484.622 4.427 0 1 JIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3ncc(C(F)(F)F)cc3[nH]2)cc1 586943869 HWAAWZWZCSCYMO-UHFFFAOYSA-N 452.483 4.226 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)[C@H]1c1ccccc1Cl 587062584 HAVNLGRFOPYUSZ-NBGIEHNGSA-N 483.012 4.142 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)O)cc2[nH]1)OCc1ccccc1 587203826 MJICTMVFDSKTNB-JOCHJYFZSA-N 473.485 4.362 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344780 NOXHGCLDOKOHMG-ZUTJGWLVSA-N 485.508 4.059 0 1 JIAF C[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369024 CJSWFHQSMMIKPL-IFMALSPDSA-N 461.898 4.106 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(F)c(Br)cc12 587571756 PJYNTCBTXULDCM-UTKZUKDTSA-N 456.223 4.103 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587683077 UKJXWNPQXXMPLP-YYSFKGJASA-N 454.137 4.389 0 1 JIAF CCCCC[C@]1(CCC(=O)N[C@H]2CCOC2=O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962636775 OJEAHTBVOJJVJN-XXJPWZBZSA-N 489.660 4.421 0 1 JIAF COc1ccc([C@@]2(c3cccc(C)n3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962674472 VMZQQLCGDBHMKL-IZLXSDGUSA-N 453.542 4.337 0 1 JIAF CCCOc1ccc2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)c(=O)oc2c1 1772579526 YQIUEFYLVYXQBT-UHFFFAOYSA-N 471.513 4.346 0 1 JIAF COc1cc(C[C@H](C(C)=O)C(=O)NCCCCN=c2c3c([nH]c4ccccc24)CCCC3)ccc1O 1772598634 RJEKIVOEJUTKQK-HSZRJFAPSA-N 489.616 4.006 0 1 JIAF Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cc(C(=O)c2cn(C(C)C)c3ccncc23)ccn1 1772605882 DBZREFSEGLLBIS-UHFFFAOYSA-N 470.455 4.406 0 1 JIAF CN(c1cc(Cl)nn2c(-c3ccc4n[nH]cc4c3)cnc12)[C@H]1CC[C@H](N2CCOCC2)CC1 1857587725 CVMCFGQRXHCVJX-WGSAOQKQSA-N 465.989 4.006 0 1 JIAF CC(C)S(=O)(=O)c1ccc(-c2c[nH]c(=N)c(-c3cc(-c4ccc([C@@H](C)N)cc4)no3)n2)cc1 1857608021 BRGUQOISTYVOBM-OAHLLOKOSA-N 463.563 4.080 0 1 JIAF COc1cc2ncnc(Oc3ccc(NC(=O)Cc4cnn(C(F)F)c4)cc3)c2cc1OC 1857645569 COCOADXKVYPFJQ-UHFFFAOYSA-N 455.421 4.212 0 1 JIAF CC[C@@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)N[C@H](C)COC)cn21 1857768925 SUIRTQWJCARYKC-WIYYLYMNSA-N 476.573 4.375 0 1 JIAF C[C@H]([C@@H]1C[C@]1(C)[C@@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 2356545588 LKDIRCSWWFVTCD-KVMKVWMQSA-N 492.741 4.132 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C 2356601318 SKQXIRAMSJKHTH-JYCNRKHCSA-N 492.741 4.276 0 1 JIAF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1cccc(F)c1 3648366 WCKLILHCSSRLEZ-UHFFFAOYSA-N 454.504 4.132 0 1 JIAF O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2 13761680 WNCDONXNUJGEGE-JOCHJYFZSA-N 481.574 4.137 0 1 JIAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3cccc(F)c3)CC(=O)N21 16032483 WXLFYVFWLFDABF-UFHPHHKVSA-N 483.543 4.243 0 1 JIAF biogenic COc1cc(CC2=C(O)[C@@](CCc3ccccc3)(C(=O)NCC(C)(C)C)OC2=O)cc(OC)c1OC 26845820 JMVPRQDCDZMBLQ-NDEPHWFRSA-N 497.588 4.158 0 1 JIAF O=C(O)CC[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN1CCC2(CCCCC2)CC1 27207360 YULOVSUKRKDDAN-GOSISDBHSA-N 470.397 4.034 0 1 JIAF O=C(N[C@H]1CCC[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccc(-n2ccccc2=O)cc1 28822847 ZXEJGKZWDFONOH-FCHUYYIVSA-N 474.948 4.053 0 1 JIAF COC(=O)N1CCO[C@H](C(=O)N2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 29126057 KWKVHXIUGUDCNC-DEOSSOPVSA-N 492.551 4.056 0 1 JIAF CCNC(=O)c1cc2c(-c3cc(O[C@@H]4CCN(CC)C4)c(Cl)cc3Cl)nc(N)nc2s1 36487435 MAAXOLHHGIZKTM-LLVKDONJSA-N 480.421 4.470 0 1 JIAF O=C(NCCc1ccccc1)c1cnc(NCCCn2ccnc2)nc1NCC1CCCCC1 45302952 NFTAFCZDRWHOKZ-UHFFFAOYSA-N 461.614 4.140 0 1 JIAF COc1ccc(S(=O)(=O)N2CCC(Nc3nccc(-c4ccc(Cl)cc4)n3)CC2)cc1 71317863 HTNLNTHGKMUUQE-UHFFFAOYSA-N 458.971 4.071 0 1 JIAF CCOc1ccc(-n2nc(C)c3c2C=C2Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]2(C)C3=O)cc1 82052754 JOHURASWRCCGQW-AREMUKBSSA-N 460.486 4.389 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C 95687970 MQFSDIHVRAKUPD-ZYLNGJIFSA-N 467.610 4.155 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N(C)[C@H]2CO 95877578 DQDGWNGVGTUOLD-CVJWPJSTSA-N 466.578 4.364 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccccc3F)cc2)cc1 100101383 CBUDDYGLEWZNFG-QEIWAGNOSA-N 458.537 4.166 0 1 JIAF CCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)O)cc1 100715873 REEAQOCYIOBPQU-NDENLUEZSA-N 464.547 4.127 0 1 JIAF O=C1N(c2ccccc2)c2nc(-c3ccccc3O)[nH]c(=O)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103223503 PSXIWOLZVVMAMC-NFBKMPQASA-N 471.561 4.406 0 1 JIAF Fc1ccc(Cc2nccn2-c2cncc3nnc(-c4ccc(OC(F)F)cc4)n23)cc1F 103303399 IWRWYQUIBQGAAF-UHFFFAOYSA-N 454.387 4.447 0 1 JIAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)nc1 113887465 IWZHUWIQIRIIEI-LJQANCHMSA-N 477.348 4.182 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 143401011 SJXPNFQVEDVGNN-LSDHHAIUSA-N 454.449 4.321 0 1 JIAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN2CCCC[C@H]2C1 144250178 LDOALJJGDXURTN-FQEVSTJZSA-N 453.550 4.074 0 1 JIAF COc1ccc(NC(=O)c2coc([C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3Cc3ccccc3CCC(=O)O)n2)cc1 169367113 YSYUETNLZGDVIV-QSHYMPABSA-N 476.529 4.456 0 1 JIAF C[C@H](NC(=O)C1CC1)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3)C2)cc1 169709808 LJRBNTCVYPSBPQ-XWFZLUIHSA-N 457.521 4.361 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 195440533 COQGXOPRUKTRJX-PMUGKQPMSA-N 498.604 4.449 0 1 JIAF CC(C)NC(=O)NC[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207152501 ZEHFUFWFWXRBLU-GFCCVEGCSA-N 468.608 4.150 0 1 JIAF CC(=O)O[C@H]1[C@H](C)/C=C/C(C)(C)C(=O)C[C@@H](O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]21O 238784327 FXSRXIVXXGEOIQ-HFRYRFMYSA-N 498.616 4.029 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(Br)cnc2[nH]1 587108470 QUZZJNGKCNPAHW-ZDUSSCGKSA-N 475.290 4.265 0 1 JIAF Nc1ccc(-c2ccc3nc(Cn4nnc(-c5ccc(C(F)(F)F)cc5)n4)[nH]c3c2)cc1N 587113432 SGABECMDFDGWSC-UHFFFAOYSA-N 450.428 4.115 0 1 JIAF CCOC(=O)CCc1[nH]c2ccc(S(C)(=O)=O)cc2c1CC(=O)c1ccc(Br)cc1 587649050 OOGXPEAFGVLNFN-UHFFFAOYSA-N 492.391 4.255 0 1 JIAF CCOc1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587802018 PBTBFWDCMLHYLK-MCMMXHMISA-N 464.331 4.162 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2S(C)(=O)=O)N1 587850036 OCQYFSKEPACCPV-XLFHBGCDSA-N 477.193 4.378 0 1 JIAF COc1ccc([C@]2(c3ccc(F)c(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1OC 962928081 GLYTXRCTFWWTCV-SANMLTNESA-N 452.501 4.121 0 1 JIAF Cc1c[nH]c(C)c1[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963060322 DKXMLFOOXDKCNY-DYLHXGEVSA-N 467.566 4.374 0 1 JIAF COc1cc2c(cc1OC)[C@@]1(C(=O)Nc3c1ccc(Cl)c3C)N(C(=O)c1ccccc1N)CC2 963150483 FSJORKLRTNIBOA-SANMLTNESA-N 477.948 4.142 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccc(F)nc2)c1 1772598777 CGMRPEKLJIPZEU-MRXNPFEDSA-N 462.403 4.005 0 1 JIAF CC(C)(O)[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1 1772641399 DWWDIZDQTLOTDK-KRWDZBQOSA-N 487.482 4.287 0 1 JIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCOCC3)CC2)c1)c1ccc(Cl)cc1 1772643719 YGRWLZIXSKFSIE-UHFFFAOYSA-N 455.986 4.100 0 1 JIAF COc1cc(C)cc2cc(-c3cn([C@@H]4CCN(C(=O)/C=C/CN(C)C)C4)c4ncnc(N)c34)sc12 1857545677 JKWPSZWWCDRXFP-DUMMIQTOSA-N 490.633 4.103 0 1 JIAF COc1ccc(-n2nc(C)c3c2OS(=O)(=O)C[C@H]3c2ccc(Br)c(C)c2)cc1 1857548231 VZILGJBFVNRFNQ-KRWDZBQOSA-N 463.353 4.114 0 1 JIAF C=CC(=O)N1C[C@@H]2COc3cnc4cc(-c5c(O)cccc5F)c(Cl)cc4c3N2C[C@@H]1C 1857561536 YZSYFOAFNHPZBJ-UONOGXRCSA-N 453.901 4.384 0 1 JIAF COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1 1857596977 YDXBXRWRIQGRSQ-UHFFFAOYSA-N 468.865 4.171 0 1 JIAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(c2ccc(F)cc2)CC1 1857633551 CZMMXKOJPIMYSP-UHFFFAOYSA-N 478.474 4.306 0 1 JIAF COC[C@H]1[C@@H]2[C@H](c3c(c4ccccc4n(C)c3=O)OC2(C)C)[C@H]1c1cc2c(cc1OC)OCO2 2356414487 XMMPZNVQEFTBLQ-DQAOFOOOSA-N 463.530 4.207 0 1 JIAF CCCCCC(=O)N1C[C@@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccccc1 61923179 NPAFYIBJLDOSDY-UBFVSLLYSA-N 476.577 4.091 0 3 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccccc1F)CC(C)(C)O2 2487373 LQLHTAJRSOCYHD-WMZHIEFXSA-N 486.584 4.108 0 1 JIAF C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]21C 14782112 WAJCGTCCWFRXDF-QDAKTPEWSA-N 478.607 4.325 0 1 JIAF endogenous,in-man COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 14951018 XIAQRAMGKZHVGC-CBQOVEMMSA-N 463.603 4.360 0 1 JIAF Cc1cc(OC[C@H](C)Nc2ccncc2)cc(C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)c1 16052546 VAFVRMZHAGPYIT-FQEVSTJZSA-N 454.615 4.425 0 1 JIAF in-vitro COc1ccc(N[C@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)c2ccc3c(c2)OCO3)cc1 19203012 YPMLOVOJVUHVDZ-HXUWFJFHSA-N 472.497 4.408 0 1 JIAF biogenic COc1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4cccc(F)c4)nc3)c1NC2 28564842 NTWKVWULCGAPRC-UHFFFAOYSA-N 459.441 4.128 0 1 JIAF Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@H]3NC(=N)N)c2c1 40394900 QMDMBZRAKLLSDM-RBUKOAKNSA-N 451.962 4.050 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 56874764 LLFIMDUWAVPJEJ-HXLLTGJSSA-N 464.687 4.419 0 1 JIAF in-vitro COc1cccc(OC[C@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 64541200 LBELPNBKSBOXOB-OAQYLSRUSA-N 490.629 4.365 0 1 JIAF CCCCOC(=O)COC(=O)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(C)C 82082739 IPTASGZXBZBMRV-JOCHJYFZSA-N 452.507 4.136 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(NCc2ccc(C)o2)nc1-c1cccc(C)c1 82145799 YTGLZWUXBQHUDV-UHFFFAOYSA-N 466.582 4.481 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CC[C@H]2CCCN2C)cc1 82178339 AERCJCORPLESSN-JOCHJYFZSA-N 470.577 4.376 0 1 JIAF CN1CCC[C@H]1CCn1c(-c2cccc(O)c2)nc2c(NCCc3cccc(F)c3)ncnc21 82179481 CLCZLXRFKZIPSJ-NRFANRHFSA-N 460.557 4.477 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CCN(Cc2nccs2)CC1 95666621 VTFHTYBKKRIMCM-QFIPXVFZSA-N 494.661 4.233 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(CC2CCCC2)CC1 95666702 VCUNJZVXPHLPCD-XMMPIXPASA-N 482.669 4.178 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2OC[C@@H](C)NC[C@H]1C 95688174 VSNOTZHHPOMKDC-MCFFVMPBSA-N 474.989 4.078 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@H]1C 95692643 WJKSFTDVZIMVMK-XCGNWRKASA-N 474.989 4.078 0 1 JIAF COc1cc(F)c2ccc(NC3CCN(CC4=C[C@H]5CCC[C@H](C4)N5C(C)=O)CC3)nc2c1 101161122 YVUGHJSCFKMRDF-NHCUHLMSSA-N 452.574 4.359 0 1 JIAF CCc1nc(-c2ccc(N3CCN([C@@H](C(=O)N(CC)CC)c4ccccc4)CC3)c(F)c2)no1 103225255 KJSOWVCTOYFDJE-XMMPIXPASA-N 465.573 4.170 0 1 JIAF CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ncc[nH]3)C3CCN(Cc4ccccc4)CC3)cc21 103227867 UOGCNMICLUUGCG-MDZDMXLPSA-N 469.589 4.030 0 1 JIAF C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@]32C)[C@H]1O)CO 144481287 KJCYVGIGVGFORH-QLKXSAPYSA-N 492.741 4.447 0 1 JIAF CC(=O)O[C@H](C[C@H]1OC1(C)C)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1 166703017 NBDCCCXWGUCCCA-WZHCVHMCSA-N 451.563 4.483 0 1 JIAF COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2cnc(C)cn2)c1 169326898 GJHOQDNGRQSKPW-SFHVURJKSA-N 476.533 4.089 0 1 JIAF COc1cccc(Cn2cc(CNc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(C(C)C)n2)c1 169343958 YLMKPPNIOHJHGQ-UHFFFAOYSA-N 498.649 4.005 0 1 JIAF OCc1cc([C@H](O)CNCCc2ccc(N3CCC(Cc4ccccc4)CC3)cc2)ccc1O 169351202 RJLSMWJFQOFTBK-GDLZYMKVSA-N 460.618 4.209 0 1 JIAF O=C1C(=O)N(c2ccc(-c3ccon3)cc2)[C@H](C2CCCCC2)[C@@H]1S(=O)(=O)c1ccccc1 169696342 BUKRPEXAGIAUJK-VWNXMTODSA-N 464.543 4.049 0 1 JIAF Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2nc(C(=O)NCCc3ccccc3F)cs2)n1 203008279 NRXFMKDJWQCCGY-UHFFFAOYSA-N 492.584 4.309 0 1 JIAF Cc1ccc(-n2nc(C3CCN(C)CC3)cc2NC(=O)c2cnn3cc(Br)cnc23)cc1 204758503 NWXDVIAEZRFBBY-UHFFFAOYSA-N 494.397 4.047 0 1 JIAF CC(C)c1ncc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@H](C(F)(F)F)C4)ccc23)s1 221609324 OWSVIQULFOYNES-IBGZPJMESA-N 464.513 4.344 0 1 JIAF COc1cc(C2CC2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 221881417 PXVSGABDUUOTEP-UHFFFAOYSA-N 471.922 4.319 0 1 JIAF Cc1ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2n1 586924974 AYBHOLQXSCRPPA-UHFFFAOYSA-N 456.568 4.107 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc(Cl)cnc3[nH]2)CC1 586926239 OWPBXCDFGLMMOL-UHFFFAOYSA-N 476.986 4.452 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cccc(OC)c3[nH]2)cc1 586948553 KFTRIYZCYZHWJK-UHFFFAOYSA-N 483.546 4.455 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)[nH]c2c1 586984355 FLLXDUMTSYHGJB-UHFFFAOYSA-N 499.390 4.495 0 1 JIAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)CC[C@H]2CN1C(=O)OC 586988460 RYRIYHHKLBSHOZ-NQYLQCIDSA-N 486.524 4.202 0 1 JIAF NC(=O)C1CCN(C[C@@]2(c3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587502676 SJSVJPGMBBWUGW-AREMUKBSSA-N 452.982 4.277 0 1 JIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(I)c1O 587571904 SEWNXRRPNJJBLO-IERDGZPVSA-N 490.249 4.414 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588452 KRFHMPMJAVRLTF-WNCULLNHSA-N 471.465 4.253 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccccc2C(F)(F)F)N1 587712353 OZKPMYHBSFYZEO-BBATYDOGSA-N 480.321 4.429 0 1 JIAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc(Br)c1OC 962637358 RPWSOTSDKBIKGG-GOEBONIOSA-N 476.245 4.053 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cccc(Br)c1 963143078 MELRAMQDOQKPTN-LIRRHRJNSA-N 453.358 4.416 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(c4cccs4)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cc2[nH]1 963228962 PFXQQTQTYRYADB-QFQXNSOFSA-N 499.552 4.242 0 1 JIAF Cc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963450537 UZVWLLQCEZKEEV-PZGXJGMVSA-N 494.503 4.233 0 1 JIAF COC(=O)c1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c1 1772621039 OFZCQGUXUHGLMW-KRWDZBQOSA-N 451.401 4.007 0 1 JIAF Cn1c(=O)n([C@H]2CCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3ncc21 1772639085 DAFNHYUSSJGHDH-QFIPXVFZSA-N 487.604 4.166 0 1 JIAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccccc3Cl)cc2c1C(N)=O 1857770566 QGJVALODTKDYSG-UHFFFAOYSA-N 480.999 4.329 0 1 JIAF COc1ccc([C@H]2Oc3c(I)c(OC)cc(OC)c3C[C@@H]2OC)cc1OC 2356283837 CNGZYBVXYGCWJB-PKOBYXMFSA-N 486.302 4.017 0 1 JIAF CC=C(C)C(=O)O[C@@H]1C[C@H](OC(C)=O)n2ccc(COC(=O)C(=CC)COC(=O)C=C(C)C)c21 2356596281 DZBWFFPQOFEYIE-RTWAWAEBSA-N 473.522 4.003 0 1 JIAF CCCCCC=CC=CC(=O)OCC1=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 2356611953 PDJLXCBLDTYKBP-ACTSAAONSA-N 498.660 4.059 0 1 JIAF COc1ccc(C=CC(=O)Nc2ccc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)cc2)c(OC)c1 2356733400 SHHXVPUYTPTORY-RDGATRHJSA-N 477.605 4.350 0 1 JIAF CC=CC=CC=CC(=O)O[C@@H]1[C@H](OC)C2=C(C(=O)N(CCCC(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356851162 QEUHGZYHGFWVEQ-PAHOUZJPSA-N 485.621 4.452 0 1 JIAF COc1cc(OC)c2ccc(=O)oc2c1[C@@H](CC(=O)N1CCCC1)c1ccc(N(C)C)cc1 13661572 LXSOUUUZUSMRCE-FQEVSTJZSA-N 450.535 4.021 0 3 JIAF CC(=O)O[C@@H]1[C@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@@H]3C=C(C)C)OC[C@@H](O)[C@@H]1O 66167142 UDURMGJKGORCRS-WEBGJZRMSA-N 474.594 4.160 0 3 JIAF CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 771221 YJHJIVRYYBNQBJ-FQEVSTJZSA-N 485.650 4.057 0 1 JIAF COc1ccc(Br)cc1-c1onc(C(C)(C)C)c1C(=O)N[C@@H]1CCCC[C@H]1O 775554 RMQYUGYWWKWHAN-HUUCEWRRSA-N 451.361 4.444 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1OC 4049417 KMYWJSDJONFZSN-RBBKRZOGSA-N 474.399 4.008 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cccc3ccccc23)C1 4208459 CSIYJQGWXFBKLK-OPHFCASCSA-N 461.949 4.322 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4310337 ZXJOAKDYKPYNAB-RSEQLOHWSA-N 480.948 4.299 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4ncc(CNc5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13487526 JYIWFCDCZGICHX-QVDUQQMDSA-N 481.596 4.098 0 1 JIAF COC(=O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 13489965 WQAXQECJUSMGPP-UHFFFAOYSA-N 480.996 4.275 0 1 JIAF C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC2(C3)OCCCO2)n1)c1ccccc1 28366861 SRXOGPYSBXZKIP-SFHVURJKSA-N 487.535 4.233 0 1 JIAF O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2C[C@H](O)c2ccccc2)CN1C1CCCCC1 29465994 NEILBPDFABZDBR-DEOSSOPVSA-N 468.557 4.185 0 1 JIAF CCCC[C@@H](Sc1nc2ccccc2c(=O)n1C1CCCCC1)C(=O)N1CCC(C(N)=O)CC1 40391879 RMFPKZDOMDWHBT-JOCHJYFZSA-N 484.666 4.277 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1cc(C)on1)N(CCCN)C(=O)c1ccc(C)cc1 72116699 GUXSBUIOWRGKPQ-NRFANRHFSA-N 479.606 4.053 0 1 JIAF Nc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82075519 RKFCMQVMUYDTIR-QFIPXVFZSA-N 471.586 4.126 0 1 JIAF CCNc1nc(NCCCCNC(=O)c2nccc3ccccc23)nc2cc(OC)c(OC)cc12 82119835 IRXBJKCYFRBRMV-UHFFFAOYSA-N 474.565 4.249 0 1 JIAF COc1cc2nc(NC[C@@H](O)CO)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 82129444 CEONCIIWJHAYFV-OAQYLSRUSA-N 488.588 4.046 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccc(F)cc1 82139923 QYDPRIXABLONOE-WOJBJXKFSA-N 472.605 4.280 0 1 JIAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143251 HJGJGSDFIMBADP-KXBFYZLASA-N 454.571 4.300 0 1 JIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179494 ICPWTCQWWZXVDM-UHFFFAOYSA-N 452.921 4.077 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccco1 82216556 ZOTZSPXRCIEDMH-UHFFFAOYSA-N 466.582 4.215 0 1 JIAF Cc1cnc(NC(=O)CSc2nncnc2-c2ccccc2Cl)c(Br)c1 95559932 GBMNMUYCJSIDLI-UHFFFAOYSA-N 450.749 4.389 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C 95688693 FNWJNXZWDLFJNZ-UNVFRBQDSA-N 479.621 4.041 0 1 JIAF Cc1nnc(N2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1 100286640 AVNUEWMWXGGACZ-UXHICEINSA-N 459.483 4.388 0 1 JIAF CCc1nnc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2cccc(OC)c2)s1 100705490 AGIYWTLYDQCASR-UHFFFAOYSA-N 492.586 4.384 0 1 JIAF CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCN4CCOCC4)C[C@@H]2CN3c2ccccc2)CC1 101085411 YYERVMPUPRTTKH-NODMTMHWSA-N 494.768 4.436 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)[C@H]1CC[C@H](C2)N1 113221151 AQXAZJWIECLKLQ-OXQOHEQNSA-N 464.928 4.445 0 1 JIAF COCC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cccc(F)c2F)c1 114346980 JMLSGXAFWBMOHG-NRFANRHFSA-N 491.498 4.449 0 1 JIAF CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 135622496 UUWCPGDVNYWAAR-HARZJQAZSA-N 490.725 4.196 0 1 JIAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)CCc1ncccc1OC)CC2 144279448 PJVGLSNMPAUIQC-UHFFFAOYSA-N 492.547 4.440 0 1 JIAF CN(CCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)C(=O)c1c[nH]c(=O)s1 150335113 JGEZBEDEWRDLAL-UHFFFAOYSA-N 472.394 4.254 0 1 JIAF Cc1cnc(Nc2cccc3c2OC(F)(F)O3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693446 QIYAIWBZSCVFCT-LJQANCHMSA-N 493.470 4.309 0 1 JIAF Cc1cc(Nc2cc(-c3ccc(F)c(N4Cc5cc(C(C)(C)C)sc5C4=O)n3)n[nH]c2=O)nn1C 199975954 DYZRFQHAROFHKL-UHFFFAOYSA-N 493.568 4.276 0 1 JIAF COc1ccc2c(c1)N[C@@]1(C[C@@H]3CN(C(=O)c4ccc(OC)c(N(C)C)c4)C[C@@H]3C1)c1cccn1-2 299819801 BWWRBCAHWUDPJX-JXHXNGGNSA-N 472.589 4.364 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1OC 299881247 NQMBTLBWQQMNOX-IQONCRDZSA-N 471.550 4.499 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@H]2CCCC[C@@H]21 586957484 BNJHJTAHXGUGIN-KCXAZCMYSA-N 451.474 4.018 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3nc(Br)c[nH]c-3n1)N2 587031725 PEHGBGNXUPFJJG-SMSHQHMSSA-N 451.375 4.194 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(Br)ncc4[nH]3)ccc2s1 587034786 LRUJJROAXXDJMV-UHFFFAOYSA-N 489.351 4.267 0 1 JIAF FC(F)(F)c1ccn(Cc2cc(-c3nc4c(I)cccc4[nH]3)no2)n1 587118457 MUXNXUATUWQPEF-UHFFFAOYSA-N 459.169 4.086 0 1 JIAF Cc1cc2[nH]c(-c3cc(I)ccc3I)nc2c(C)n1 587178591 GDWGBVVRYBJWNV-UHFFFAOYSA-N 475.071 4.451 0 1 JIAF Ic1ccc(I)c(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587178659 HWLTVMCEFYVNOU-UHFFFAOYSA-N 490.038 4.168 0 1 JIAF Clc1ccnc2[nH]c(-c3cc(I)ccc3I)nc12 587179428 XBZOIZNBGQNTSQ-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1[C@@H](CC(C)=O)c1ccco1)[C@@H](C2)C3=O 587455453 MZLZNWXMYAKEBZ-GQDHOHIISA-N 458.466 4.229 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540482 AQBUDMBWBIAWFJ-YKSBVNFPSA-N 452.846 4.035 0 1 JIAF CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582274 KWJICDVBBCCRDV-JUCRVNNTSA-N 453.491 4.286 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cc3ccccc3o2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614867 DHADWFMDKIWFBA-NVQXNPDNSA-N 458.422 4.128 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587680411 GWYDUTJVQKWSSO-NTCNTBNZSA-N 470.136 4.089 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(Cl)ccc12 587697118 LVEVLZNHADBYFJ-FVINQWEUSA-N 451.723 4.438 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 587739065 STPKLHZFXVCLBZ-SKLCBMLGSA-N 458.100 4.220 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587787553 LLOCABCFVYGNFS-UHFFFAOYSA-N 490.394 4.297 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1OC 587806964 KZDDESMILJOHGQ-AMXDTQDGSA-N 482.346 4.257 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(C2CC2)nc2c1c(C)nn2C 587870216 YHWDHJKZGKGRQY-UHFFFAOYSA-N 456.428 4.129 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccnc(Cl)c3[nH]2)cc1 587953743 QOQXNFNJUOGSGG-PMACEKPBSA-N 493.903 4.436 0 1 JIAF CCOc1ccc([C@@H]2CS[C@@H]3C(=O)N[C@@H](N4CCC(Cc5ccccc5)CC4)N[C@@H]32)cc1OCC 618016356 OKDXKTBZQRKPKO-PBPLDAPSSA-N 495.689 4.009 0 1 JIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1c(Cl)ncnc1N(C)C)N2C(=O)OC(C)(C)C 962707866 LFHLWGQPMMOCIC-HOYKHHGWSA-N 490.963 4.076 0 1 JIAF COc1ccc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)c(F)c1 1857591458 NPCMPUBBUIEYQA-KWKAUDIHSA-N 455.482 4.106 0 1 JIAF Cc1c(NC(=O)COc2ccc3c(=O)ccoc3c2)cccc1NC(=O)c1ccc(N(C)C)cc1 1857616609 NWXVEKCUIVCVHV-UHFFFAOYSA-N 471.513 4.437 0 1 JIAF CC1=C[C@@H]2[C@@H]3[C@H](C[C@]24C(=O)NC(=O)[C@H](c2ccccc2)[C@@H]4[C@@H]1C)[C@@]1(O)O[C@@]3(C)C[C@@H](C)C[C@@H]1C 2356498960 NSHTXPXVWGVCHF-VDHDPHEASA-N 463.618 4.421 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@]2(C)O[C@]3(CC[C@]2(C)[C@@H]2CCC=C(C)[C@@]12C)COC(=O)C3 2356729464 IVAPBHASSIGEEC-XELIDEFQSA-N 497.588 4.176 0 1 JIAF CCC(=O)N(C)CCCC(=CCl)CC[C@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)C=C(OC)[C@H]1CC(C)C 2356829090 IURWMKSBPILHRN-FQCWUYQVSA-N 499.092 4.485 0 1 JIAF CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 771113 AKPQJSZPQDMCNJ-REWPJTCUSA-N 483.584 4.221 0 1 JIAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2C[C@@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 3978176 ZZRNFVYWABANJH-JFPDVAIHSA-N 470.562 4.012 0 1 JIAF in-vitro COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccc(C)o2)[C@H]1c1cn(C)c2ccccc12 9561074 AXICFNJHGUUMFT-CLJLJLNGSA-N 471.557 4.323 0 1 JIAF O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(N3CCOCC3)cc21 11536226 ZFHMZAGFUQFFEJ-UHFFFAOYSA-N 461.465 4.180 0 1 JIAF COc1ccc(-c2nc(SC[C@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2ccc(OC)cc2)cc1 13730474 FHPJAMPPGLDSTR-NTKDMRAZSA-N 454.548 4.310 0 1 JIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCc4ccccc4)CC(=O)N32)c1 15954093 OWGFMPNXCJNULH-GGXMVOPNSA-N 479.580 4.494 0 1 JIAF biogenic CCO/C(O)=C1\C(COCCOC)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 26486485 IEYAGTLKIMBPDN-STIUTOJCSA-N 458.338 4.448 0 1 JIAF Oc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 27637737 BRFGCTLKXSTQBI-UHFFFAOYSA-N 468.045 4.193 0 1 JIAF CN1CCNc2nc(CCCc3nc(C[C@H](CC(=O)O)c4ccc5c(c4)OCO5)cs3)ccc21 28568697 XIHAPPZUKXNKFE-QGZVFWFLSA-N 480.590 4.105 0 1 JIAF CS(=O)(=O)Nc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2 28570949 JCKYGUUVRSHCJN-UHFFFAOYSA-N 462.329 4.072 0 1 JIAF C[C@@]12CC[C@H]3[C@@](C)(CC[C@@H](OC(=O)c4ccccc4)[C@@]3(C)COC=O)[C@@H]1C[C@H](C1=CCOC1=O)O2 28956167 BUHNHFSWGCFHEM-DOISVKEHSA-N 482.573 4.248 0 1 JIAF O=c1c2cccnc2n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1Cc1ccccc1 29051386 MUTVQKXFOBCEHY-UHFFFAOYSA-N 459.513 4.142 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2nc(C(C)(C)C)co2)CCCCC1 64539965 UKJHEEXOWGVLDU-LEWJYISDSA-N 463.569 4.108 0 1 JIAF COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2OC)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71331521 DODZTVCFOJPFBJ-ROUUACIJSA-N 494.544 4.464 0 1 JIAF CCCn1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C 72104859 XILYRZGOZPGTAG-UHFFFAOYSA-N 452.430 4.159 0 1 JIAF Cc1n[nH]c2nc3c(OC(F)(F)F)cc(Br)cc3c(CN3CCCOCC3)c12 73164506 BHQJZWOVSSVXBT-UHFFFAOYSA-N 459.266 4.303 0 1 JIAF CCCC[C@H](CC)CNc1nc(NCCCN2CCOCC2)c2cc(OC)c(OC)cc2n1 82136401 CCTVEOULOXHUGQ-IBGZPJMESA-N 459.635 4.410 0 1 JIAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccccc2F)cc1C 82191740 MKBNHGYRALPTCA-UHFFFAOYSA-N 459.525 4.189 0 1 JIAF CC1(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1 86027527 SPCSEMLFKVZFJN-PEAUXQQZSA-N 490.725 4.055 0 1 JIAF in-man CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95690165 FHVMFMOLSIFJFC-LJKQEARRSA-N 497.611 4.294 0 1 JIAF Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5F)C[C@@H]34)cc2)c1 95877182 AYZWBNSPUGXEJF-NSVAZKTRSA-N 494.632 4.415 0 1 JIAF CC(C)N1C(=O)[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)S[C@@H]1c1ccccc1 103270035 KVNRSIQTHSNGTF-ZEQKJWHPSA-N 492.645 4.466 0 1 JIAF Cn1cc(-c2cc3c(cc2N2CCOCC2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)cn1 114801140 SYSCKXXCBPVNBG-UHFFFAOYSA-N 451.530 4.147 0 1 JIAF CO/C=C(C(=O)OC)\C(C)=C/C=C/c1ccc2c(c1)OC(C)(C)[C@H](OC[C@H]1OC1(C)C)CO2 138337062 GQNXUZDKRRAAIW-MURXOXENSA-N 458.551 4.462 0 1 JIAF C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 169302241 HPHXKNOXVBFETI-CTHQRGIOSA-N 462.671 4.268 0 1 JIAF COC(=O)c1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccccc2C)CC3)c(OC)c1 169702142 GVDKFCJKUIICBE-UHFFFAOYSA-N 455.518 4.490 0 1 JIAF COc1ccc2oc(C(=O)NCC[C@H](O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1 169702871 ZMTGTGUFQFSUCN-KRWDZBQOSA-N 492.403 4.051 0 1 JIAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCC2CCNCC2)cc1Cl 199945349 QJZGKBFXCUBQLI-UHFFFAOYSA-N 473.470 4.491 0 1 JIAF CC(=O)N1CCc2c(c(-c3cccc(OC(F)(F)F)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@@H]2O)C1 206908475 GWEUNYROAQYZGX-GMAHTHKFSA-N 493.432 4.138 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)/C=C/c1ccccc1 206925676 NOFUKEBGADAVFU-OUZREKFBSA-N 454.935 4.447 0 1 JIAF COc1ncc(-c2cc3c(n2C(C)C)[C@@H](c2ccc(C#N)cc2)N(C2CCOCC2)C3=O)c(OC)n1 216223913 JIASIEBVVKDQSA-HSZRJFAPSA-N 487.560 4.139 0 1 JIAF C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ccccn4)CC3)cc2)[C@H]1CC(=O)O 219606821 LQYLABAOJHAEJE-KXBFYZLASA-N 462.472 4.347 0 1 JIAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1 253994487 CWJJLZUJQYXOMC-WKILWMFISA-N 472.362 4.143 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 299873663 ADRSEVZHAARGPF-ILZDJORESA-N 464.324 4.009 0 1 JIAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586960370 BMVHJDZAHBDBKT-RXMQYKEDSA-N 450.240 4.155 0 1 JIAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(O)nc(N)nc6[nH]5)cc4)nc(O)c23)C1 587037450 FECWMSKXHLQKSK-JTQLQIEISA-N 459.535 4.200 0 1 JIAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(F)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177443 XBUKTAKINDVFPM-TXEJJXNPSA-N 482.510 4.066 0 1 JIAF Cc1cc(Br)c2[nH]c([C@@H](N)Cc3ccc(I)cc3)nc2c1 587183259 BVTZJGOOGHTOPQ-ZDUSSCGKSA-N 456.125 4.481 0 1 JIAF CN(C)CCOc1ccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c2c1 587229529 HNXQVKBLMOZXRA-UHFFFAOYSA-N 451.571 4.467 0 1 JIAF COC(=O)c1ccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587333799 IFLJMYZLVAOXRR-OZXSUGGESA-N 463.461 4.464 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)Nc4ccccc4F)c(OC)c1)[C@@H](C2)C3=O 587427288 SASISSHXMFSVIB-MRDQGFSESA-N 463.461 4.349 0 1 JIAF NC1CCN(CC[C@]2(c3ccc(Cl)nc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587551982 LYWBRISRPZBDBC-ZEQKJWHPSA-N 479.964 4.111 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(F)cc(Br)cc12 587572146 SZVHWAIDIVZJDE-IIBYNOLFSA-N 456.223 4.103 0 1 JIAF CC(C)(C)n1cc2c(n1)[C@]1(CC3(CCNCC3)O2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582949 RUYHDPMRHKLNEY-JIPXPUAJSA-N 475.545 4.106 0 1 JIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCCCC1 587593178 JUTCFRHGKDLDBI-LEAFIULHSA-N 489.524 4.495 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1CC(C(=O)O)C[C@H]2CN(C(=O)OC(C)(C)C)C1 587775722 UETBPZRJOGYOQK-PERGLUBGSA-N 497.405 4.295 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@H]2N[C@H](C)Cc4cc(Br)c(F)cc42)OCO3)n1 587798874 XAUBNZJUIUKDFD-UZJPJQLHSA-N 476.302 4.211 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@]1(C)c2ccsc2CCN1Cc1cccn1C 962397733 LRMGNPXXHFLGLD-WIOPSUGQSA-N 452.576 4.149 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc(CN3CCSCC3)cc2)(C2CC2)N1 962958780 CTTZLMQGIREUAN-GBXCKJPGSA-N 478.992 4.420 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2ccc(I)cc2)(C(F)(F)F)N1 963235758 RVLMVAABDVWLLS-MJGOQNOKSA-N 498.242 4.244 0 1 JIAF Cc1cccc2c1[C@](c1ccc(F)cc1)(c1nc[nH]n1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903755 FZTYDBTYHUYHAR-KBMIEXCESA-N 466.513 4.181 0 1 JIAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC[C@@H](NC(N)=O)C3)nc2)c1 1772611489 ZLLCVISNUBSILU-QGZVFWFLSA-N 471.487 4.247 0 1 JIAF CCN(CC)CCCN=c1[nH]c(/C=C/c2ccc(OC)cc2)nc2cc(OC)c(OC)cc12 1857548691 FCDOIUBGDQPCSV-SDNWHVSQSA-N 450.583 4.392 0 1 JIAF CCOc1ccc(Br)cc1[C@H](C)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1857746025 SJKUGCBCWGEABA-NSHDSACASA-N 461.765 4.250 0 1 JIAF O=C([C@H]1CCCO1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1 1857752235 MEWTUBNSHKJRBP-KBMIEXCESA-N 483.568 4.249 0 1 JIAF O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccc(F)cc3)cc2)cc1 1911586780 QMNNOJRLARIGCN-VWLOTQADSA-N 462.521 4.384 0 1 JIAF C[C@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@@H]3[C@]2(C)O)OC1(C)C 2356504851 HPHXKNOXVBFETI-ONAPNMSKSA-N 462.671 4.268 0 1 JIAF C[C@@H]1C[C@@H]2[C@H](C(=O)O)C[C@]34C[C@]35CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@]3(C)[C@@H]5CC=C4[C@@H]2C[C@@]1(C)O 2356553532 DHZLIPNQYOKGEE-LXFDXZBOSA-N 472.666 4.395 0 1 JIAF CC1=C[C@H](CNC(=O)Nc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356819362 JCTZOAFDULMBKL-GSLIJJQTSA-N 490.672 4.360 0 1 JIAF C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 2723420 FKCWHMHZAOMMDK-CQSZACIVSA-N 460.943 4.205 0 3 JIAF CC1(C)C[C@@H](NCCc2ccccc2F)c2cc(C(=O)NCCCN3CCCC3)ccc2O1 2488331 ROPFRHPJSGOCHH-XMMPIXPASA-N 453.602 4.476 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCN(CC)CC 4152518 VHKOQLSFVFVPIA-GGAORHGYSA-N 461.965 4.428 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4211443 MKYZKAFPJXTPKF-HBFSDRIKSA-N 464.324 4.009 0 1 JIAF CCCc1c(OC[C@@H](O)COc2ccc(/C=C3\OC(=O)NC3=O)cc2)ccc(Cl)c1Cl 27196191 LXDSUWMBYYSFTO-VAODSVERSA-N 466.317 4.372 0 1 JIAF CCCC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 28897119 VWVYKQCGYQYSBY-UHFFFAOYSA-N 458.543 4.233 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(C(=O)CNc2ccccc2Cl)c2ccccc12 73223902 RNCFYHCZZVLDJX-QFIPXVFZSA-N 482.993 4.403 0 1 JIAF Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OC[C@H]3CCCN3C)co2)cc1 82071746 QYXUNKAVHBIHDL-ISKFKSNPSA-N 493.629 4.319 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@H](c1ccccc1)CN2)c1ccco1 82210631 RYMMZYYDYNDHQP-SFHVURJKSA-N 497.338 4.225 0 1 JIAF COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ncc[nH]1 84728882 BGNQNMRDRDBZSJ-UHFFFAOYSA-N 451.552 4.095 0 1 JIAF C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)Oc3ccc(F)cc3)CC2)cc1 84739377 IGSJOLHJKRUAEV-OAQYLSRUSA-N 483.584 4.078 0 1 JIAF O=C(CN1c2ccccc2Sc2ccccc21)NCc1cn(CC(=O)c2ccc(F)cc2)nn1 84758005 FXXZQVQMZDCUMK-UHFFFAOYSA-N 473.533 4.219 0 1 JIAF C[C@H](CCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95585447 KCGMIQQXZFFRLL-GCHQISOYSA-N 491.669 4.467 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688340 DGGJSEMSEUAJQA-MPCDZSKCSA-N 485.600 4.180 0 1 JIAF COCCOc1ccccc1[C@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 96177140 YNWWYVMHHXNAGJ-DEOSSOPVSA-N 488.544 4.110 0 1 JIAF COc1ccnc(N2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccccc3)CC2)c1 96284543 USUFLSWNPAKSOX-UHFFFAOYSA-N 485.563 4.417 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@@H]2[C@@H](c2cccc(F)c2)N[C@@H]1c1cccc(F)c1 140802844 XHHHRPPGOTYWLB-LUGHBPAASA-N 484.572 4.465 0 1 JIAF CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]([C@H](C)CCC[C@@H](C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@H]43)OC[C@@H](O2)[C@H]1O 143120807 RRGFNINTSUEEEO-CFWDBQGISA-N 492.653 4.119 0 1 JIAF COc1c([C@@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(Cl)c1-c1ccc(S(C)(=O)=O)cc1 146935632 HZFNIBNURWTAPV-LLVKDONJSA-N 492.388 4.489 0 1 JIAF Cc1cc(NS(=O)(=O)c2ccc(Nc3nccc(Nc4ccc5c(C)n(C)nc5c4)n3)cc2)no1 169697434 OLOGECLSWUOJTL-UHFFFAOYSA-N 490.549 4.256 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(-n5ccnc5)n4)ccn23)c1 169704678 IOBIYPOWMPSWPL-UHFFFAOYSA-N 478.438 4.328 0 1 JIAF COc1cc(F)ccc1-c1cc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)ncn1 217069667 HOLLEZFBSXELQT-UHFFFAOYSA-N 469.498 4.441 0 1 JIAF O[C@@H](COc1cccc(-c2ccc3ncn([C@@H]4CCNC4)c3c2)c1)CN1CCc2ccccc2C1 218395631 PFJXPWUIIXLIKQ-CLJLJLNGSA-N 468.601 4.036 0 1 JIAF Cc1ncccc1-n1nc2c(c1C)[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 220221819 RTFLOGJKYBGANO-HSZRJFAPSA-N 459.937 4.294 0 1 JIAF CN1CCC(N2CC[C@@H](NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)C2)CC1 299833382 RVRQRQKTOQUXNF-OAQYLSRUSA-N 461.528 4.183 0 1 JIAF CC(C)(C)OC(=O)N1CCC(O[C@H]2CCC[C@@H](Oc3ccc(S(C)(=O)=O)cc3)C2)CC1 473098054 FFVWUYMHYGHHJI-UXHICEINSA-N 453.601 4.196 0 1 JIAF O=C1c2ccc(O)cc2O[C@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)[C@H]1c1ccc(F)cc1 587357152 SKDRDNHOOZCMOQ-ZNNGJSCBSA-N 452.478 4.045 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(c4ccccc4)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2[nH]1 587440074 ZGQZFVTYLYBTJS-WXTAPIANSA-N 455.470 4.441 0 1 JIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(I)c1O 587571899 SEWNXRRPNJJBLO-HRAATJIYSA-N 490.249 4.414 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587762111 DJCVDQNLROJXIS-ASSNKEHSSA-N 474.330 4.231 0 1 JIAF CCOC(=O)/C=C1/CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587767671 JQWYKHUVQXMVCW-MKZCJMDISA-N 497.405 4.448 0 1 JIAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587772371 HKGFVIYCLTYKLW-NPMXOYFQSA-N 463.391 4.227 0 1 JIAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCOC(C)=O 587798514 YMSOHBJCAGXVKE-GTJPDFRWSA-N 452.320 4.162 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808172 PKUXWDCZVQNITD-LAJNKCICSA-N 452.320 4.248 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587808243 PWYUDBCDQPPTSG-GTJPDFRWSA-N 452.320 4.248 0 1 JIAF COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(C)(C)C)nn1)CC2 653720697 YYMRSMOJYKFXQE-UHFFFAOYSA-N 450.583 4.230 0 1 JIAF C[C@]1(Cn2cnc3sc4c(c3c2=O)CCCCC4)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962713002 OXJWNKGIBHCTTK-GAJHUEQPSA-N 475.536 4.288 0 1 JIAF CCOC(=O)c1cc([C@@]2(C)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)on1 963854383 PVSQQAAZEWDSFX-VOIUYBSRSA-N 458.511 4.060 0 1 JIAF COc1cc(C(=O)N2C[C@@H](C)OC[C@H]2CCO)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772602880 PLMHHBJXBHCBMU-LXGCGDOSSA-N 491.947 4.224 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc(CCNC3CCOCC3)c(C)c2c1=O 1772604406 XUJKJVBQNVTQJM-UHFFFAOYSA-N 463.603 4.288 0 1 JIAF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccccc3F)nn1)CC2 1772629775 JNFCNCIIUBVNAW-VQIMIIECSA-N 465.525 4.433 0 1 JIAF Cn1cc(Br)nc1C(=O)Nc1ccc(F)c([C@@]2(C)NC(=N)[C@](C)(F)CC2(F)F)c1 1772644527 HOESHHMMCCAKCR-IAGOWNOFSA-N 476.272 4.123 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)NCc1cccs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c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)[C@H]12 19795882 AJTULIWKBMDPCJ-NFFJMQMCSA-N 480.557 4.435 0 3 JIAF in-vitro COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N1CCOCC1 4077465 WTZDZBAVRSFTKF-UYAOXDASSA-N 479.758 4.062 0 1 JIAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12496007 WHMOBEGYTDWMIG-IMRDPUKRSA-N 472.644 4.305 0 1 JIAF endogenous,in-man CCCCOC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966577 PCWBVDYEESBFGC-BMUWSIDMSA-N 474.550 4.041 0 1 JIAF COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCOc1ccc(CN3CCCCC3)cc1)C2 40408958 JPLRWJXULZRXCY-LFERIPGTSA-N 490.644 4.285 0 1 JIAF CCOC(=O)c1ccc(NC(=O)N2N=C(C)N(C(=O)Nc3ccc(C(=O)OCC)cc3)N=C2C)cc1 40504873 RHFMIZMMBIZCJA-UHFFFAOYSA-N 494.508 4.088 0 1 JIAF c1ccc(Cn2nnnc2[C@H](c2ccc(-n3cccc3)cc2)N2CCCN(C3CCC3)CC2)cc1 62225128 AZZFKRWUJYCGOR-MHZLTWQESA-N 467.621 4.162 0 1 JIAF COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(Br)c1 66076612 VRTYZIVHXJQVBJ-PXNMLYILSA-N 464.293 4.361 0 1 JIAF COc1cc(CN2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72176274 NXQPJQJTOHVJDX-UHFFFAOYSA-N 450.930 4.029 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2cccnc2SC)C1 82219127 RGGLZZPBWPPMSF-STZQEDGTSA-N 453.608 4.007 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H]1C 95679132 HHIWKORDMJYJAR-DFIYOIEZSA-N 488.673 4.357 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]1C 95689135 PVKMDQXGIZYRFS-CEYNDMKZSA-N 485.600 4.294 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C 95690462 YEIJZPFIQUPCSE-HHJKRLRDSA-N 459.631 4.031 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 95868210 ACRGJWSVOQWLOA-DGUDUIIESA-N 497.611 4.180 0 1 JIAF OC1C2(Cl)[C@@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@@]3(Cl)C1(Cl)[C@@]5(Cl)[C@]24Cl 100769236 MBEIHNKADVMCJM-OPEMZBTISA-N 492.655 4.410 0 1 JIAF endogenous,in-man CNS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1 103235273 YWCBRZYUSSAGNY-UHFFFAOYSA-N 456.376 4.206 0 1 JIAF COc1cc2nc(N3CCC(OC)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 149508355 UWSFUQKPYCHAPX-UHFFFAOYSA-N 491.636 4.339 0 1 JIAF O=C(/C=C/CN1CC2(COC2)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169306996 MQNYCQVJZRHKSO-OWOJBTEDSA-N 459.934 4.054 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696164 APBOMCDETILEPU-DHIUTWEWSA-N 455.576 4.322 0 1 JIAF Cc1oncc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OC(C)C)c3)C2)cc1 169709507 BTGWKXBDGMYWBN-JTSKRJEESA-N 450.539 4.314 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2cccc(C(F)(F)F)c2Cl)C3=O)cn1 221562011 SUHGMQUPYRSDJN-CRAIPNDOSA-N 492.885 4.080 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](C(=O)NC)CC4)nc3cc2Cl)CC1 261090429 DJYBISQALHOGEU-VVONHTQRSA-N 450.052 4.145 0 1 JIAF O=c1sc2ccccc2n1CCCCCCN1CCN(CCn2c(=O)sc3ccccc32)CC1 473085949 ZFKNSEZGPIKUBM-UHFFFAOYSA-N 496.702 4.318 0 1 JIAF Cc1c(Cl)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12 473121156 FSJKIVWKLNVUCK-UHFFFAOYSA-N 460.965 4.436 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)OCCCO3 586936864 NXXLACLZWUOBFM-INIZCTEOSA-N 461.609 4.114 0 1 JIAF CC1=C(c2ccc3nc(CSc4nnc(C5CC5)n4Cc4ccccc4)[nH]c3c2)NNC(=O)C1 586966147 HGRVDUJFBQABMO-UHFFFAOYSA-N 471.590 4.128 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2c1 586970071 UMOWVWSKQPSJRP-UHFFFAOYSA-N 489.307 4.183 0 1 JIAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cnc(Cl)[nH]c-5n4)(C3)C1)C2 587087736 OHPUDSUBQBJTRD-APXORSLESA-N 465.772 4.360 0 1 JIAF NS(=O)(=O)c1ccc(F)c(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c1 587142155 LLUCIZSLJNAMEV-UHFFFAOYSA-N 496.417 4.427 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1 587154817 RVYICFZKUMHFEO-UHFFFAOYSA-N 496.564 4.417 0 1 JIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(NC(=O)c4c(Br)cnn4C)cc1)[C@@H](C2)C3=O 587411041 BEGPKEVXNAFWOG-HJPURHCSSA-N 482.334 4.106 0 1 JIAF CCOC(=O)COc1c(Br)cc(C)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413766 QACZILRNCSBPKT-SZNDQCEHSA-N 461.308 4.197 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1cc(Br)c(OC)c(Br)c1O)[C@@H](C2)C3=O 587415026 ZJXACRNJNIWTRH-XYZCENFISA-N 470.113 4.423 0 1 JIAF CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660325 AWIOFWKKIJZJJV-IBGZPJMESA-N 471.554 4.489 0 1 JIAF COc1cc(Br)cc(F)c1[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962994490 MNBRAQBYHZRQMV-KZULUSFZSA-N 464.665 4.391 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@](c3c[nH]c(C(=O)NCc4ccncc4)c3)(C3CCCCC3)c3cccc1c32 963022483 JOUIZRIWOWNEDZ-OLILMLBXSA-N 483.616 4.217 0 1 JIAF COc1ccccc1-n1cc(COC(=O)[C@H](C)[C@@H]2CCc3c(C)cc(OC(C)=O)c(C)c3C2)nn1 1772585197 IVFGIYJACDFLCS-YLJYHZDGSA-N 477.561 4.302 0 1 JIAF COc1ccccc1-n1c([C@@H](CC(C)C)NS(=O)(=O)c2ccc(N)cc2)nc2ccccc2c1=O 1772601156 AUIGUSRCLXFESW-JOCHJYFZSA-N 492.601 4.042 0 1 JIAF CC(C)(O)[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1 1772641400 DWWDIZDQTLOTDK-QGZVFWFLSA-N 487.482 4.287 0 1 JIAF COc1cc(CNC(=O)/C=C/c2ccc(OC)c(OCc3nc(C)c(C)nc3C)c2)ccc1O 1857588242 PUHQLGQVWXBXGW-DHZHZOJOSA-N 463.534 4.033 0 1 JIAF CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)o2)C1 1911570602 HCEDLZCUHOEHNH-FQEVSTJZSA-N 454.502 4.021 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 760324 XKWJPWVZICMUHD-GGAORHGYSA-N 465.594 4.381 0 1 JIAF COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H](NC[C@@H]2CCCO2)CC(C)(C)O3)cc1OC 764924 JGGRYOBZBYTCOR-UNMCSNQZSA-N 468.594 4.047 0 1 JIAF COCCNC(=O)c1c(-c2ccccc2F)noc1-c1cc(OC)c(OC)cc1Br 2483176 KTYYOFYBUDUNJY-UHFFFAOYSA-N 479.302 4.304 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043557 ZGPNNXYVEDKLAL-RAKSCHNQSA-N 457.574 4.417 0 1 JIAF Cn1nc(C[C@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2 13976919 GARROJJZLJSGSW-GOSISDBHSA-N 480.590 4.038 0 1 JIAF CC(C)N(CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)N(C)C)C(C)C 28132507 FQALZLYOTRJARA-AREMUKBSSA-N 480.653 4.081 0 1 JIAF CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c([C@@]3(O)CCC(=O)C[C@H]3O)cn(C)c2=O)CC[C@H]1C 38227987 CYNJYGDSSURTLH-FQNKEXDRSA-N 489.653 4.267 0 1 JIAF CN(C)c1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO 43069893 BWXAKTZKPBHCRM-UHFFFAOYSA-N 465.497 4.442 0 1 JIAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 45337161 WBULXKBWHYGHMK-QFIPXVFZSA-N 498.505 4.058 0 1 JIAF C[C@@H]1Cc2c(-c3ccccc3)nc3c(c2CO1)CN(S(=O)(=O)c1ccc(Cl)c2nonc12)CC3 72138521 IWCBRSXOJBFGIA-CQSZACIVSA-N 496.976 4.146 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OC)cs1 82071876 MQZCJXOEGFWDOP-IBGZPJMESA-N 456.589 4.414 0 1 JIAF CCOc1ccc(CCNc2ncc(C(=O)NCCCOC)c(-c3ccc(F)cc3)n2)cc1OC 82139382 PFTIRWALSAUZCJ-UHFFFAOYSA-N 482.556 4.111 0 1 JIAF COc1cc(C=O)ccc1OCc1cn([C@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)nn1 82156072 HWPKNGUIGZRLQZ-FXTZGGBQSA-N 486.572 4.476 0 1 JIAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 88260678 ZHEPPBPVKCEYIQ-NFBKMPQASA-N 483.461 4.301 0 1 JIAF CC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(C(=N)N)(C4)C3)C[C@H]1COc1ccc(C(F)(F)F)cn1 100066295 DIFGDVMRNDYUGR-BEFTYDPNSA-N 464.532 4.095 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnnn5C)CC4)nc3cc2Cl)CC1 100423450 DLGAGPFJWVXJOR-FVUUGDKNSA-N 475.066 4.090 0 1 JIAF CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 101685077 JNPWHXLRBKEIPP-RHNCMZPLSA-N 451.445 4.457 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(OC(=O)C(C)(C)C)n1 113898097 GWKRKKASMDRCRZ-HNNXBMFYSA-N 499.611 4.118 0 1 JIAF Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CNC(=O)OC(C)(C)C)c12 118739072 GLZSHQUARNWKJT-LLVKDONJSA-N 475.546 4.273 0 1 JIAF CONC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(C)c1 146072003 AKPCBXQPJBJUQG-UHFFFAOYSA-N 487.438 4.217 0 1 JIAF COc1cc(OC)c(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1Cl 167721116 YIFAKQGKUQWXQA-UHFFFAOYSA-N 453.926 4.162 0 1 JIAF COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)[C@@H](C)C(=O)NC(C)C)c1 204171578 PEJTUNMIBFQQFF-KRWDZBQOSA-N 474.565 4.099 0 1 JIAF C[C@H]1C[C@H]1c1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1OCC12CC3CC(CC(C3)C1)C2 261116344 IVNGNQOVORESOS-KVTYGFJWSA-N 476.614 4.225 0 1 JIAF CCNC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261123638 JXOXZWITUNUCSR-YRISNDGFSA-N 460.525 4.153 0 1 JIAF COc1ccc(-c2c(CO)n(Cc3cccc(Cl)c3)c3ccc(S(C)(=O)=O)cc23)cn1 299825442 YEQJUBFWIPMLIS-UHFFFAOYSA-N 456.951 4.309 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1OC 299887095 YHCYCASNFIEUML-BNZCSOIGSA-N 475.383 4.073 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)c(F)cc2[nH]1 586936483 NMZQAPNZCMJFEW-CQSZACIVSA-N 458.378 4.237 0 1 JIAF COc1cc(OC)c2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)nc2c1 586969082 SLJWOYIPXJZASJ-GASCZTMLSA-N 465.579 4.429 0 1 JIAF CCOc1ccccc1[C@](N)(c1nc2cccc(I)c2[nH]1)C(F)(F)F 587091473 DLVWUOANUVWBQK-INIZCTEOSA-N 461.225 4.331 0 1 JIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(CO)cc5[nH]4)c3n2)cnn1C 587128554 BPELRMPNUSBJDP-UHFFFAOYSA-N 463.492 4.372 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(C[C@@H](N)c3ccc(Br)cc3F)nc2c1 587142835 NCOBHBIXPRAHJM-CYBMUJFWSA-N 471.124 4.256 0 1 JIAF CC(C)(C)OC(=O)N(Cc1nc2c(Br)cnc(Br)c2[nH]1)C[C@@H]1CCCO1 587195334 FHJGWFWFRJMESQ-JTQLQIEISA-N 490.196 4.399 0 1 JIAF CCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334599 JUELXBBJGUZXIW-CHZKFRDHSA-N 469.509 4.031 0 1 JIAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CS(C)(=O)=O 587360097 LMNDUAQBSGCAAX-UKILVPOCSA-N 470.518 4.359 0 1 JIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc4c(c1)COC41CN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587441509 GDTCRSYRLWZEQH-FNZWTVRRSA-N 463.530 4.334 0 1 JIAF CCO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@@]12CCCN(C(=O)C(F)(F)F)C2 587547868 MCMQZWYGCDHYRO-RKGYPADOSA-N 491.462 4.073 0 1 JIAF CN(C)c1nccc(I)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570647 OVSUWHOENYTFRA-XLIONFOSSA-N 488.281 4.161 0 1 JIAF Nc1ccc(O)c2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577311 KBHUKVCKQUMSCN-KCWPFWIISA-N 451.434 4.130 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587762727 ZVORKCRKWLOQJO-XMHCIUCPSA-N 458.331 4.339 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587762861 UWWILOOWCIBDEI-GSMBIVSISA-N 475.402 4.403 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802110 JUURDSWGSQYKDQ-YTEVENLXSA-N 461.331 4.419 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@@]3(C2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587839002 FLWRQRCDNOUPOF-NYHFZMIOSA-N 494.430 4.177 0 1 JIAF CC(C)CCSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1 618007423 VIGAFYIAKQVWBP-NRFANRHFSA-N 465.619 4.492 0 1 JIAF CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N2NC=NC2=N1 653764434 GMCVQOYSTXPATO-SANMLTNESA-N 488.555 4.415 0 1 JIAF CC(=O)CC[C@]1(c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1 962722101 YJRCGCJJFJTXKC-CYFREDJKSA-N 461.624 4.206 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2cccnc2)(c2ncc(C(F)(F)F)cc2Cl)N1 962905502 FERXOCNAGLQGNE-PXNSSMCTSA-N 451.807 4.179 0 1 JIAF CCOC(=O)c1cn(C[C@]2(c3ccccc3)c3c(F)cccc3C[C@H]3CCCN32)c(C(=O)OCC)n1 963110642 QTEDCQKLCXWLEU-PIKZIKFNSA-N 491.563 4.340 0 1 JIAF C[C@@H]1CN(Cc2ccccn2)CC[C@@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963187947 UDDTZFCGKAUVRM-QKAVXHIFSA-N 453.892 4.090 0 1 JIAF CC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(CCCN2CCN(C)CC2)cc1 1857768504 ZIGNCXMWOZNDBA-UHFFFAOYSA-N 480.678 4.414 0 1 JIAF C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356661750 NNYKOYIGBZQYAI-RFNCXHEPSA-N 492.741 4.276 0 1 JIAF COc1cc([C@@H]2C[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@H]3Cc4cc(OC)c(O)cc4C[C@H]3C2)ccc1O 2356688489 BJDVJNMVVPPQER-DNFKEHSKSA-N 498.572 4.277 0 1 JIAF COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCc2ccc3c(c2)OCO3)c1 8682050 RTUWROWVOGOGQV-LOSJGSFVSA-N 477.469 4.044 0 3 JIAF CSCC[C@H](c1nnnn1-c1c(C)cccc1C)N1CCN(C/C=C/c2ccccc2)CC1 72103762 UHGMXGPNTSUGJC-PXRHPAFUSA-N 462.667 4.404 0 3 JIAF COc1cccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)c1OC 772455 QRFWMCPDGUFDQN-NFBKMPQASA-N 454.910 4.401 0 1 JIAF CC(C)(C)OC(=O)NCC[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O 2540519 KOIJOTGEQWJAIQ-AOMKIAJQSA-N 466.534 4.235 0 1 JIAF biogenic Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1 13815574 NTMHYERDLBOXCG-UHFFFAOYSA-N 456.343 4.169 0 1 JIAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1 22930272 LJPJZWBRUZUDAA-BZPPDAAYSA-N 451.655 4.026 0 1 JIAF C[C@@H](CN1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 22931023 VQZDZTOKSITKJO-WMZHIEFXSA-N 464.564 4.190 0 1 JIAF CC[C@@]1(c2ccccc2)NC(=O)N(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 22932275 KHKHAYYBYAWAEH-PMERELPUSA-N 482.628 4.251 0 1 JIAF CC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27193954 JYIWCXJYRLIQIK-YBTRXABFSA-N 485.017 4.361 0 1 JIAF CCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(C)O[C@H](C4=CCOC4=O)C[C@H]3[C@]2(C)CC[C@H]1OC(=O)CC 28955971 KLICJLXPOZXJDE-HZRPTDSRSA-N 462.583 4.125 0 1 JIAF CCc1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 29129203 CLXQASNQVOBRFA-NRFANRHFSA-N 479.604 4.045 0 1 JIAF CCN1CN(Cc2cccc(NC(=O)c3cccc(Oc4ccccc4)c3)c2)S(=O)(=O)N1CC 45390497 ZXWOSFQVNLGTQR-UHFFFAOYSA-N 480.590 4.308 0 1 JIAF CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(O)c(NC(C)=O)c4)n3)cc2)CC1 63540074 XTLPWDSHEFXTDS-UHFFFAOYSA-N 481.988 4.423 0 1 JIAF COc1ccccc1N1CCN(C[C@@H](O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 73141997 YUBWOKAEYHAYET-XMMPIXPASA-N 492.591 4.212 0 1 JIAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129176 BHUCWYCFEBBKBV-INIZCTEOSA-N 476.499 4.487 0 1 JIAF COc1ccc(-c2cnnn2-c2cc(Br)c(OC)c(Br)c2)cc1O 82155744 UNTUWTZFDWZAIS-UHFFFAOYSA-N 455.106 4.182 0 1 JIAF CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCC2)c1 95589544 MIXRJHODVUTVLE-RRPNLBNLSA-N 479.665 4.183 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@H](C)CO2 95690804 HECXZILGRZYZSJ-FVJLSDCUSA-N 487.563 4.184 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95699590 NBDIGSALJWDELS-XHNVNVPESA-N 467.585 4.140 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3)c1 95877606 ANCITPXJDOAECT-LPPUWEFUSA-N 473.548 4.184 0 1 JIAF CCCCc1ccc(N2C(=O)C[C@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(c3ccco3)C2=O)cc1 98081934 WVGJXKRBIUKOHP-REXJZNOJSA-N 484.549 4.246 0 1 JIAF Cc1nc2cc(F)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(Br)cc2s1 103246284 JCQJPXDZGUJBMS-UHFFFAOYSA-N 492.355 4.171 0 1 JIAF NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(F)cc2F)c1 143161247 MHBRVAODVGHTHR-UHFFFAOYSA-N 455.442 4.205 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCN(C)C[C@H]2c2ccccc2)n2c1COCC2)c1ccccc1 146056114 SECSZJZCVDJCCZ-RSXGOPAZSA-N 486.616 4.028 0 1 JIAF Cc1c2c(nn1-c1ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc1)-c1ccccc1S(=O)(=O)N2C 169307429 SNFQMRCPTPDWBU-UHFFFAOYSA-N 485.525 4.228 0 1 JIAF O=C(Nc1cccnc1-c1ccsc1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724937 KIZITRPRSAVRNK-QUCCMNQESA-N 473.558 4.255 0 1 JIAF CC(C)CN(Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccccc1 195188690 ZGEMMPSEWKJKSQ-HILHYHTASA-N 469.585 4.047 0 1 JIAF CC1(C)Cc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C(=O)O)CO1 199229892 XOVDFOCFTCEERB-UHFFFAOYSA-N 469.382 4.187 0 1 JIAF NC1=N[C@@](c2cc(Nc3ncnc4cc(C(F)(F)F)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 220654817 RBDLNBHGMFNDGE-GEDNVKPRSA-N 468.361 4.120 0 1 JIAF CN1CCC[C@@H](CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)C1 253637258 DTACAHMZFMCUJP-SIBVEZHUSA-N 451.014 4.184 0 1 JIAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(C(=O)Nc4ccc(C(F)(F)F)cc4)cccc3[nH]2)o1 586931357 RRJZZFBJFJIILO-UHFFFAOYSA-N 478.452 4.344 0 1 JIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(Br)ncc(F)c2[nH]1 587000283 PVCLYEUDBOFYHX-UHFFFAOYSA-N 455.037 4.101 0 1 JIAF CN(C)CCOc1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170648 SLABNLXSMVMMHO-UHFFFAOYSA-N 460.556 4.172 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2c(Br)ccc(Br)c2[nH]1 587566293 FINWBWFXMJNUQO-UHFFFAOYSA-N 478.181 4.007 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)N1C(=O)OC(C)(C)C 587773666 KKFUYPJCXZAYLU-HVGGLDMDSA-N 497.405 4.279 0 1 JIAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCOC(C)=O 587796504 TYRJALZCTGVUEY-GTJPDFRWSA-N 452.320 4.162 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(CCc3c1cc1c(c3N)CCC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631739 LIRROJDCSAZOJX-FIPFOOKPSA-N 476.573 4.396 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12c1ccsc1CCN2Cc1ccco1 962708644 JHRLXXYUYDFTSD-YADARESESA-N 460.596 4.415 0 1 JIAF COc1ccc2c(c1OC)[C@]1(CCCc3oc(C)c(C(=O)O)c31)N(C(=O)c1ccccc1N)CC2 963141123 MZCLFOHBBIYBQY-MHZLTWQESA-N 476.529 4.164 0 1 JIAF CCOC(=O)C[C@@]1(c2ccccc2I)NCCc2cccc(Cl)c21 963392191 YOUJOVMWIHUUAC-IBGZPJMESA-N 455.723 4.287 0 1 JIAF CNC(=O)c1cc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)ccc1Cl 1772587220 BIVBQVAYEMAAGV-UHFFFAOYSA-N 496.877 4.408 0 1 JIAF CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cc1Cl 1857549509 RUOURBQWRICTBV-UHFFFAOYSA-N 479.961 4.290 0 1 JIAF COc1ccc(CCN[C@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1OC 771347 RGJZXULGOLVCHI-IRLDBZIGSA-N 468.594 4.047 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1 773115 RPJPSWRZMUGPRY-BDYUSTAISA-N 491.563 4.360 0 1 JIAF COc1ccccc1N(C(=O)c1cccs1)C(=S)OCCN1C(=O)c2ccccc2C1=O 3648373 CSHRIYOHVIRZGX-UHFFFAOYSA-N 466.540 4.001 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216258 FFPXKCMTUJECAM-MTNREXPMSA-N 494.430 4.209 0 1 JIAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)Nc4ccc(OC)c(OC)c4)c32)cc1 8604214 ZCAPAWHCJIYPSX-UHFFFAOYSA-N 460.534 4.022 0 1 JIAF Cc1nc2cnccc2n1Cc1ccc(S(=O)(=O)c2cn(C(=O)N(C)C)c3ccccc23)cc1 13776679 PBRYJLFJBMXZAC-UHFFFAOYSA-N 473.558 4.105 0 1 JIAF CC(C)C[C@H](N[P@@](=O)(O)CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13861245 DFQQRCOUHDEARR-VXKWHMMOSA-N 477.542 4.050 0 1 JIAF CC(C)C[C@H](C(=O)N(C)Cc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958634 SZBMAHJQIANFKW-QDPGVEIFSA-N 472.589 4.277 0 1 JIAF biogenic N[C@@H](CC1CCCCC1)[P@](=O)(O)C/C(=C/c1cccc(I)c1)C(=O)O 27107430 UTOXOZGVFPIENW-BAPRJRNISA-N 477.279 4.285 0 1 JIAF CC(C)(N)C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(CC1)CSc1ccccc12 28258166 DWKDEGCIWXGQJG-OAQYLSRUSA-N 457.684 4.235 0 1 JIAF COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(=O)c2ccccc2)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966640 FYFLNWVNUDIWHZ-DSCYRWMBSA-N 494.540 4.165 0 1 JIAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(Cl)ccc1Cl 29125729 SQDMYIXNCYLSBW-UHFFFAOYSA-N 477.841 4.299 0 1 JIAF CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(OC)cc1)CC2 34250072 KSJFBUQQDKCVSE-DEOSSOPVSA-N 455.643 4.127 0 1 JIAF CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 40568162 OJQONMBPRYVLMC-HXUWFJFHSA-N 458.331 4.470 0 1 JIAF COc1ccc(C2=NN(Cc3ccccc3CN3CCOCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC 45348075 AEUMWBGWKJJBGE-BJKOFHAPSA-N 477.605 4.089 0 1 JIAF O=C(CO[C@H](c1cccs1)c1cccnc1Cl)N1CCN(C(=O)Nc2ccccc2)CC1 45372342 RGVUUIHBYCDTOW-NRFANRHFSA-N 470.982 4.279 0 1 JIAF O=S(=O)(CCCN1CCc2cc(OCc3ccccc3)ccc2[C@@H](O)C1)c1ccccc1 64549923 RXYNBVIFAUSQCS-SANMLTNESA-N 451.588 4.021 0 1 JIAF CSCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 82220607 PJEFMYGSMJQOMA-SFTDATJTSA-N 458.624 4.246 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 95726259 BZIXEIAABSMXIA-XHNVNVPESA-N 495.595 4.170 0 1 JIAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](C(=O)O)CC5)nc4)nc3)nc2c1 101688525 BKAFEPXXRGNENW-RZDIXWSQSA-N 492.557 4.113 0 1 JIAF Nc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)nc(C(F)(F)F)n1 203754945 CFRYTRUSLCEOBN-UHFFFAOYSA-N 487.392 4.314 0 1 JIAF COc1ccc2c(c1)CC[C@@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4F)CC3)C[C@@H]21 261175380 UTIVRFVHAVYEJU-OFHUJUHISA-N 499.652 4.409 0 1 JIAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)[C@@H](C)O)cc1 586933981 AIGCRKIXHMKHGA-JLCFBVMHSA-N 494.598 4.249 0 1 JIAF CN(C)CCOc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587238792 FZUQVDHQPXTZJA-APJQNUAFSA-N 458.603 4.058 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC)CC(=O)c1ccc2c(c1O3)CCCC2 587518297 FFDHLRLNCQAWQV-DWNHWAOMSA-N 455.551 4.090 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)N(CCN1C(=O)c3ccccc3C1=O)c1ccccc12 587518832 QQDOKFMLEFBSKN-PMERELPUSA-N 492.531 4.069 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Br)cc(F)cc12 587568926 GHWMRAYROQLWGB-IERDGZPVSA-N 456.223 4.103 0 1 JIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cc(C(=O)O)cn1 587582415 PKQQZBWNBSFOKR-WIOPSUGQSA-N 472.453 4.047 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)C(=O)Nc3ccc(C)cc3)c(=O)c3ccccc23)c(O)c1 587667833 URUUUWVZUACYFR-UHFFFAOYSA-N 470.529 4.203 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)CC(F)F)cc2)N1 587713994 DPSQODOIPHCNKM-WYRIXSBYSA-N 462.331 4.425 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(-c3cccc(F)c3)nn3cc[nH]c(=O)c23)N1 587727136 AQDUXUJGRKDLOJ-YBTHPKLGSA-N 471.305 4.354 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@H](C)C(=O)O 587795042 QDSOGQNRDLKASF-HTGLOVNISA-N 452.320 4.462 0 1 JIAF COc1ccc(-c2cccc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c2C)c(OC)c1 587929171 GPXRCDVNNRFAGA-UHFFFAOYSA-N 451.548 4.473 0 1 JIAF CCOC(=O)C[C@]1(c2cccc(F)c2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962617148 BORXUSWLKZYXNX-CUNXSJBXSA-N 499.535 4.472 0 1 JIAF COc1cccc2cc3c(nc12)[C@]1(CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)c1ccc(F)cc1)NCC3 963046804 LCJYLIFBPUPAKB-LYZGTLIUSA-N 491.563 4.473 0 1 JIAF C[C@H]1CN(c2cc(-n3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3=O)ncn2)C[C@@H](C)O1 1772601193 LTMCZYJHNWXYFD-IYBDPMFKSA-N 497.477 4.355 0 1 JIAF COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CC[C@@H](O)C2)cc1 1857646329 UNEWFLJRNQWALM-TZRRMPRUSA-N 487.600 4.106 0 1 JIAF C[C@]1(C(=O)Nc2cccc(OC(F)(F)F)c2)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1 61926540 XVRWCSRQQDADOD-JOCHJYFZSA-N 457.408 4.078 0 3 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4042127 JNRVVJQDWJNMBC-VPUSJEBWSA-N 456.590 4.487 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(C(C)C)cc1 4044502 JWIBZNDVVFULHB-UJRCAEAVSA-N 451.611 4.491 0 1 JIAF COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC 13820613 KNDXQXFWDHGPRX-MRXNPFEDSA-N 481.362 4.008 0 1 JIAF COc1cc(/C=C/C(=O)Oc2ccc(/C=C/C(=O)NCCc3ccc(O)cc3)cc2OC)ccc1O 14439253 XTBGPZOHAWGAEB-FNCQTZNRSA-N 489.524 4.106 0 1 JIAF COc1cc2c(c3c1Oc1cc4c(cc1O3)C(=O)NCC4)[C@H](Cc1ccc(O)cc1)N(C)CC2 14613270 YOBFMHSMJZZTDC-FQEVSTJZSA-N 458.514 4.356 0 1 JIAF biogenic CCc1ccc(NS(=O)(=O)c2ccccc2NCCCN2CCCC[C@@H]2C)c(C(=O)O)c1OC 14965119 DWPRZEQNQFZDNF-SFHVURJKSA-N 489.638 4.433 0 1 JIAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)cc1OC 15955950 VUQROGFOHXNTSX-GIGWZHCTSA-N 495.579 4.460 0 1 JIAF biogenic CC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27193950 JYIWCXJYRLIQIK-FJMAMCDMSA-N 485.017 4.361 0 1 JIAF CN(C)C[C@@]1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27902800 YZIMZVLLYYLUDQ-SANMLTNESA-N 467.516 4.023 0 1 JIAF O=C(CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1cnccn1)NC1CCCCC1 28364774 ODTGGOHJKMSKRG-UHFFFAOYSA-N 481.000 4.072 0 1 JIAF COc1cc2c(cc1OCCCCNC(=O)c1cc3ccccc3[nH]1)N=C[C@@H]1CCCN1C2=O 28570117 BQFHQEUKXWUMSR-SFHVURJKSA-N 460.534 4.086 0 1 JIAF Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CNC[C@@H](O)c3ccccc3)sc21 28901279 RSGBQWPTYLNRRB-JOCHJYFZSA-N 482.005 4.007 0 1 JIAF CCOC(=O)c1nn2c(O)nc3cc(Cl)c(NC(=O)Nc4ccccc4)cc3c2c1C(=O)OCC 29059727 XRUMZBNBTGWDAU-UHFFFAOYSA-N 497.895 4.239 0 1 JIAF O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CCCCCC1)[C@H]1CCCC[C@@H]1O 29246328 YKBUTXSEFLSQOY-ZEQRLZLVSA-N 455.599 4.335 0 1 JIAF Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(=O)NCCO 36479439 HAJRPRNVKQUDLM-AUSIDOKSSA-N 455.620 4.272 0 1 JIAF Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3Cc3ccccc3N3CCOCC3)nc12 49793155 KXWVDPQADJDEQY-UHFFFAOYSA-N 469.574 4.084 0 1 JIAF in-vivo CCN1C(NCCCOC(C)C)=N[C@@H](CCc2ccccc2)[C@H](C(=O)NCCCOC(C)C)[C@@H]1C 66128982 BQCPIVFXMJXKFT-AYRHNUGRSA-N 488.717 4.020 0 1 JIAF CCc1cc(=O)c2ccc(OCc3cccnc3)c(COC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2o1 72118015 NUCYXUQIJYRQHB-WUFINQPMSA-N 491.540 4.495 0 1 JIAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccccc2F)CC1 73169760 DLEDROXOPSWXBD-QHCPKHFHSA-N 480.555 4.342 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82210868 OJYIGUCDBBSENO-RXVVDRJESA-N 481.033 4.454 0 1 JIAF COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2C)ccc1Cl 95581203 IVKFQLKYENCRSP-NSHDSACASA-N 465.303 4.263 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@H](C)NC[C@H]1C 95693961 VOCYCOKXIBOWBC-VVBPWWLESA-N 474.989 4.078 0 1 JIAF Nc1ncnc2c1c(-c1ccc3[nH]c(-c4ccccc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1 101123077 AEPPFJZPUGRZEO-OYRHEFFESA-N 494.603 4.435 0 1 JIAF CSc1ccccc1Nc1nc(N2[C@@H]3CC[C@@H]2CC(N)C3)nc2c(NCC3CC3)ncnc12 101518744 XUOOGUVZBHEGBA-IAGOWNOFSA-N 462.627 4.166 0 1 JIAF CCC(CC)[C@@H]1[C@H](C(=O)c2ccc(C(=O)N(C)C)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 139267899 ZOLTUYLGRNXDDG-DNQXCXABSA-N 487.556 4.263 0 1 JIAF Cc1cccc(C)c1N1C[C@H](C(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)CC1=O 205764015 AMBDZUZGECLVGO-QGZVFWFLSA-N 461.484 4.150 0 1 JIAF C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@H]1OCC3=C4CC(C)(C)[C@H](O)[C@H]4[C@@H](C)CC[C@@]31O)c1ccc(O)nc1C2 299827144 OYEWBWVWUDMBPW-YTWPSIQOSA-N 492.660 4.262 0 1 JIAF COC(=O)c1ccc(Oc2ccc3nc(CS(=O)(=O)c4ccc(OC)cc4)[nH]c3c2)cc1 586920335 ITXCYOJGOQENGP-UHFFFAOYSA-N 452.488 4.124 0 1 JIAF COC(=O)c1cc2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)nc2cc1OC 586967794 FINBLYWRWNLFDQ-GJZGRUSLSA-N 493.589 4.207 0 1 JIAF FC(F)(F)c1nn(CCc2nc3ccc(I)cc3[nH]2)cc1Br 587118483 NPWQZJBCXFZMCX-UHFFFAOYSA-N 485.045 4.388 0 1 JIAF CCOC(=O)Cc1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587140147 HEXDQQHEIGUMSU-UHFFFAOYSA-N 471.485 4.415 0 1 JIAF CN(Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587171395 YOQOQGZBOWBHRT-UHFFFAOYSA-N 466.254 4.304 0 1 JIAF C[C@@]1(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349370 UOVITIKCVJKHND-GJZUVCINSA-N 459.429 4.345 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(c1nccc(C(F)(F)F)n1)CC2 587556506 ORTYENKZBAHQHS-SFHVURJKSA-N 457.408 4.202 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(O)cc1I 587570627 OSJVFNHTYOMJGF-XLIONFOSSA-N 460.223 4.405 0 1 JIAF CC[C@]1(c2ccc(OCC(=O)O)c(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594075 KEIWRUUTGBZCBW-RCZVLFRGSA-N 450.443 4.131 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CN2C(=O)CCC2=O)(c2ccccc2Cl)N1 587693068 CKRXHDWBBZKOHD-LAJNKCICSA-N 465.750 4.168 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(S(=O)(=O)N3CCCCC3)c2)N1 587839408 GXFZLFSLOFDSIT-QKKBWIMNSA-N 467.404 4.386 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]32)N1 587840596 ZXUHFNFBNGBYJA-RSIRSUJVSA-N 488.353 4.341 0 1 JIAF COc1cc([C@@H]2c3ccsc3CCN2C(N)=O)c(Br)c(Br)c1O 962705787 GSPSVVVAPMUVBN-ZDUSSCGKSA-N 462.163 4.014 0 1 JIAF CCOC(=O)CCCC[C@]1(c2cc(F)c(F)c(F)c2F)NCCc2ccc(C(=O)N(C)C)cc21 962922997 LPMWOWIXDHANEB-VWLOTQADSA-N 480.502 4.458 0 1 JIAF COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962962333 UXGNDNYPXXIAFZ-MHECFPHRSA-N 498.542 4.125 0 1 JIAF O=Cc1cn(-c2ccccc2)nc1-c1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)o1 963236990 TYRXAYSMVBPBJW-GJZUVCINSA-N 464.481 4.181 0 1 JIAF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc(I)cc3)c2)cs1 1251786927 YYGISWZVDIDWQA-UHFFFAOYSA-N 499.355 4.174 0 1 JIAF COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1OC 1772605494 JKZPYPCQYQOWSK-UHFFFAOYSA-N 490.604 4.443 0 1 JIAF COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NC[C@H]2CCOC2)C4)c2ccccc12 1772622750 VDQUBWSHSKBCIE-IEBWSBKVSA-N 475.614 4.152 0 1 JIAF CN1CCN(C(=O)c2ccnc(Nc3nc4cc(Nc5cccc(C(F)(F)F)c5)ncc4[nH]3)c2)CC1 1857579497 HFYSFDRWQIWAIB-UHFFFAOYSA-N 496.497 4.247 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3cccnc3Cl)C(=O)[C@@H]21 1857584974 WARCPVIUSSVEBC-CEQIKUNHSA-N 461.842 4.044 0 1 JIAF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356490752 UUWCPGDVNYWAAR-DHXYWCFKSA-N 490.725 4.196 0 1 JIAF CCc1ccc(Cc2cc(OC)cc3c2OC[C@H]([C@@H]2COc4ccc(OC)cc4[C@H]2O)[C@H]3O)cc1O 2356778067 LHIIKDABWSKOCA-COHKGRJRSA-N 492.568 4.347 0 1 JIAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1 13118578 HQGKRIBASAVMED-WXVAWEFUSA-N 469.541 4.302 0 3 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 786133 URUMQVYAVYVHHE-DLIOIREYSA-N 476.495 4.354 0 1 JIAF Cc1ccc(S(=O)(=O)N(C[C@H](O)COc2ccccc2)c2c(F)c(F)c(F)c(F)c2F)cc1 1662998 BSKHCFJSWURNRS-AWEZNQCLSA-N 487.446 4.326 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCN(CC)CC 4152043 MPQWDORVNWZNIG-ILBGXUMGSA-N 453.583 4.034 0 1 JIAF COc1ccc(Oc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1 4238730 DDLFOVZEVWHNME-LJQANCHMSA-N 464.909 4.487 0 1 JIAF CCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(C(=O)Nc1cc(OC)ccc1OC)CC2 8609220 IQRWGISUYXVVEJ-FQEVSTJZSA-N 472.538 4.196 0 1 JIAF CN1C(=O)[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2F)c2ccccc21 13601693 XKDCRXFJHGOCJK-NRFANRHFSA-N 455.411 4.414 0 1 JIAF C[C@H]1Cc2c(-c3ccccc3)nc3c(c2CO1)CN(S(=O)(=O)c1ccc(Cl)c2nonc12)CC3 13817545 IWCBRSXOJBFGIA-AWEZNQCLSA-N 496.976 4.146 0 1 JIAF CCOC(=O)[C@H](C)Oc1ccc(-c2coc3cc(O[C@@H](C)C(=O)OCC)ccc3c2=O)cc1 13864262 FTCPNXKMLMLOQI-HOTGVXAUSA-N 454.475 4.121 0 1 JIAF O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)[C@H](CO)c1cccnc1 14956718 UJZWBYBYLUVZPT-XMMPIXPASA-N 464.525 4.390 0 1 JIAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 28523847 WASNZPFVELUKFM-HXUWFJFHSA-N 460.925 4.211 0 1 JIAF Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccncc4)n2C)CC3)no1 28712469 PYDCBKVOIWIWLP-UHFFFAOYSA-N 460.607 4.424 0 1 JIAF CN1CC[C@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1 36351489 GMHSPIYMTPCTQP-GOTSBHOMSA-N 488.554 4.275 0 1 JIAF CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(CC(C)(C)C)CC3)s2)cc1 40874902 PJSCGRJWOYRILP-JOCHJYFZSA-N 494.679 4.303 0 1 JIAF Cc1cc(C)n2nc(Nc3ccccc3)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2n1 40939893 YCMBPNPBVKTZBA-UHFFFAOYSA-N 467.533 4.140 0 1 JIAF C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCC(C)(C)N(C)C 82070888 HLQNCEDATHSJMP-NSHDSACASA-N 495.420 4.381 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95679555 JEKSAMHSLKWTTI-WYEJZRMESA-N 471.642 4.031 0 1 JIAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@@H]1CO 95878278 HOUQLVIJHAVUFG-IEZKXTBUSA-N 470.541 4.194 0 1 JIAF Cc1cnc(N2CCN(CC[C@H]3CC[C@H](CC(=O)C4CCOCC4)CC3)CC2)c2c1OCC2 100636987 XONGEAWCWOIABF-SZPZYZBQSA-N 455.643 4.029 0 1 JIAF CC[C@@]1(C[C@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCOc2ccccc21 101061975 ODORCXXMUXNBOZ-GOTSBHOMSA-N 476.451 4.249 0 1 JIAF O=C(NCC(=O)N1CC[C@@H](N[C@H]2CC[C@@H](c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1 101506836 CDKNIMJRBVGTLI-UEVCKROQSA-N 473.539 4.352 0 1 JIAF CCCS(=O)(=O)NCCNc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114978655 AZAQILJLQZJARW-QHCPKHFHSA-N 462.059 4.390 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)CC12Cc1cc3ccccc3cc1C2 136210579 PEUJKQAYBIGLSJ-YVEBFHIHSA-N 493.603 4.074 0 1 JIAF CC(C)c1cc(CNC(=O)[C@@H](c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)on1 145501292 ZGAMSRPMXFFEFE-NRFANRHFSA-N 469.588 4.477 0 1 JIAF COC[C@@H]1[C@@H]2[C@@H](c3c(c4ccccc4n(C)c3=O)OC2(C)C)[C@H]1c1cc2c(cc1OC)OCO2 200996418 XMMPZNVQEFTBLQ-GNYVGCIUSA-N 463.530 4.207 0 1 JIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 299884033 SJZRLLVQSFRYLU-WBVCSIPVSA-N 477.941 4.461 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299887563 ZBOXRGIXWKYXDR-LJOUBSLFSA-N 489.956 4.262 0 1 JIAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)[C@H](C)O)cc1 586933980 AIGCRKIXHMKHGA-FPTDNZKUSA-N 494.598 4.249 0 1 JIAF CN(C)C(=O)c1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 586963781 PGGGHWSKFMSWPG-UHFFFAOYSA-N 468.970 4.049 0 1 JIAF CCOC(=O)[C@H]1Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@@H](C(=O)C(F)(F)F)C1 586987192 UJUNZCZEEQHWQH-NHYWBVRUSA-N 469.415 4.492 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332406 LGYSQVSMSOHEJB-JYFHCDHNSA-N 482.435 4.066 0 1 JIAF CCOC(=O)[C@@]1(c2c(C)nc3ccccn23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341494 WYRXWWOJGQUAID-BKMJKUGQSA-N 460.461 4.305 0 1 JIAF COc1ccc2c([C@@]3(C(O)O)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cccc2c1 587346024 AQZBRWNLDYRNMF-RPLLCQBOSA-N 460.457 4.258 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@@H](NC(=O)C(F)(F)F)c1ccsc12 587551364 ZXCSNDXMUWDOOR-ZQWRNJAYSA-N 461.417 4.434 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3n[nH]c4c3CCCC4)c(=O)c3ccccc23)cc1OCC 587670182 POPAQIMNVHSZAE-UHFFFAOYSA-N 458.518 4.151 0 1 JIAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)cc1 587783822 AVKZYUSYUQOEEF-RBUKOAKNSA-N 477.542 4.316 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 587839853 IYUFZLCVTDHQIB-SZNDQCEHSA-N 463.372 4.424 0 1 JIAF COc1ccc(C2=NN3C(=O)COc4c(Br)cc(Br)cc4[C@@H]3C2)cc1 653692027 KOXHWAVHYZWGQG-INIZCTEOSA-N 466.129 4.290 0 1 JIAF O=c1cc(-c2ccccc2OCc2ccc(-c3cnn(CCO)c3)cc2)ccn1[C@H]1CCCC[C@@H]1O 653699595 ISTNFXYFQOBJEL-SVBPBHIXSA-N 485.584 4.426 0 1 JIAF O=C1[C@H](c2ccc(O)cc2O)Oc2ccc(O)cc2[C@]12c1ccsc1CCN2Cc1cccnc1 963007853 KCJGXMUTEPKODN-AHKZPQOWSA-N 486.549 4.265 0 1 JIAF CN1C(=O)C[C@H]2CN[C@](CSc3nc(O)cc(C(F)(F)F)n3)(C(C)(C)C)c3cccc1c32 963022474 JJTDXKOGYBOSMZ-QKVFXAPYSA-N 466.529 4.288 0 1 JIAF COc1cc(Br)cnc1[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963197863 UMJRMTKHEQCNHI-MEBBXXQBSA-N 465.653 4.213 0 1 JIAF COCCOc1cc2c(cc1[C@H]1c3ccc(C)cc3C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C)OCO2 963841938 UBQVIBOMIQXRHS-IQGLISFBSA-N 499.560 4.475 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1[C@H]2CC[C@@H]1[C@H]1CNC[C@@H]21 1772593612 UWKZMVMWPDEHIV-BTYSMDAFSA-N 454.452 4.263 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3cccnc3Cl)C(=O)[C@H]21 1857584976 WARCPVIUSSVEBC-WJPUGNRLSA-N 461.842 4.044 0 1 JIAF CCN1CCC(Oc2c[nH]c(=Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1 1857753361 ICBZKFXPIBGECC-UHFFFAOYSA-N 490.587 4.340 0 1 JIAF C[C@]1(O)CCN(Cc2ccc3c(c2)OCO3)[C@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356514864 OTFPWECXZRCFSE-SLQPCKNISA-N 462.521 4.051 0 1 JIAF O=C(NCc1ccccc1)c1onc(CSc2ccccn2)c1C(=O)NCc1ccccc1 13660825 XDYUZEZGTSESSA-UHFFFAOYSA-N 458.543 4.222 0 3 JIAF CCc1nc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cn2c1N(C)C(=O)Cc1ccccc1 61897324 AMFLNGRKKQYRJF-UHFFFAOYSA-N 469.545 4.313 0 3 JIAF Cc1ccccc1Oc1ccc2c(c1)[C@@H]1C[C@H](N(C)C(=O)c3ccco3)[C@H]([C@H](C)O)C(=O)N1CC2 61923985 UCJCAFWTRCIUPN-NPZLAWLJSA-N 474.557 4.348 0 3 JIAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 13480495 WFAOFDKMYNXISN-DNQXCXABSA-N 452.459 4.176 0 1 JIAF biogenic O=C(NCc1nnn[nH]1)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1 13534774 JPMLNAZNRRYWQE-UHFFFAOYSA-N 491.342 4.351 0 1 JIAF COc1ccc(C(=O)C(=O)N2CCN(Cc3c[nH]cn3)c3ccc(-c4ccccc4)cc3C2)cc1 13803083 JATKYKJLTLNLNE-UHFFFAOYSA-N 466.541 4.317 0 1 JIAF COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)c[nH]1 26170182 XWPFAYFZWMVJSL-SFHVURJKSA-N 455.400 4.460 0 1 JIAF CCCCNC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@H]1c1ccc(OC)cc1 27736876 LCMWXUDAUUSJAA-PKTZIBPZSA-N 489.613 4.471 0 1 JIAF COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)c3ccccc23)cc1 34949179 VIWMTXXKYPWEPU-UHFFFAOYSA-N 453.545 4.287 0 1 JIAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@H](O)c1cccc(C)c1C 72111286 GAONRKXYLMGNNK-XMMPIXPASA-N 488.993 4.012 0 1 JIAF OCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccc4ccccc4c3)cc2)ccc1O 73224037 UZKKYVYRJBNNNO-URLMMPGGSA-N 472.585 4.049 0 1 JIAF CN1CCC[C@@H]1COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82071689 BXWXUTLXACRTGE-FYYLOGMGSA-N 495.670 4.479 0 1 JIAF CN(CCCc1ccccc1)Cc1cn([C@@H]2CCCC[C@@H]2OC(=O)COc2ccccc2)nn1 82156583 CMSMBSZHUSKCID-FTJBHMTQSA-N 462.594 4.449 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 82196608 FGDRNMOONHFXFR-DLXJUEFZSA-N 476.495 4.354 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(F)cc1 82197966 YXECCRBQLVTCOF-DDYCIRRPSA-N 452.570 4.070 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82199360 AQFFDGJLFVKXFW-RPWUZVMVSA-N 491.588 4.245 0 1 JIAF CCCC(=O)N1CCC2(CC1)CN(C(=O)c1ccc(F)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868708 FPDPASWIZYFWCD-HSZRJFAPSA-N 493.579 4.165 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95873700 RAWZOMADNBLKCK-UODIDJSMSA-N 478.543 4.483 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21 95877382 VYJJWHFCPQRTHF-QFZRFWILSA-N 452.551 4.339 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCc2ccccc2)co1 100757172 AXLHXZFESBJRKM-FNFLUXIASA-N 474.557 4.168 0 1 JIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)[C@H]1C5 169362358 VFSKBAPCGVOKRI-JFWNMISASA-N 491.385 4.136 0 1 JIAF Cc1cc(N[C@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1 206775144 XEZZHYVOBKIFAP-XMMPIXPASA-N 477.609 4.298 0 1 JIAF COc1ccc(C2=CCOCC2)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 215513063 HRFXFOFVYQNUKZ-UHFFFAOYSA-N 474.542 4.305 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 299881132 NLHLXVJKQFXEJT-ZLWDCAQUSA-N 487.574 4.165 0 1 JIAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299883097 QUNASVTWYXEQFK-LIKDZFNVSA-N 470.654 4.411 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2c1 586914313 ZLWABRVBKBGCMS-UHFFFAOYSA-N 479.558 4.174 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Br)cnc2[nH]1 586956887 YODGOBIKEOWAAB-UHFFFAOYSA-N 485.363 4.147 0 1 JIAF O=C(N[C@@H](c1ccccc1)c1nc2c(O)nc(O)nc2[nH]1)OCC1c2ccccc2-c2ccccc21 587220459 CFHTUAOPHBZJRJ-NRFANRHFSA-N 479.496 4.392 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@]2(CCNC2)C1 587333817 CULGYBVEPJTOFK-WDDWZANVSA-N 482.552 4.250 0 1 JIAF COc1cc2c3c(c1)O[C@@](C)(c1cnc4ccc(Br)cc4c1C(=O)O)[C@@H](C2)C3=O 587416395 AGEXHWNWHNJHFF-RCDICMHDSA-N 454.276 4.367 0 1 JIAF COC(=O)c1cn(C(=O)OC(C)(C)C)c2nccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c12 587432950 SXNZEOOLNBPABZ-VFNWGFHPSA-N 464.474 4.103 0 1 JIAF C/C=C(\NOC/C=C/Cl)[C@@H]1C(=O)C[C@H](C[C@H](C)SCC)c2cc3c(O)nc(O)nc3nc21 587562514 DEZBDNNVRHFLME-LELZVGFVSA-N 479.002 4.285 0 1 JIAF C[C@@]1(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577632 LCIAQMMQLRORSZ-KCWPFWIISA-N 472.497 4.490 0 1 JIAF Cn1cc(C(=O)Oc2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cn1 587578963 CASFHFSTNKASOR-ATIYNZHBSA-N 456.454 4.222 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CSc1nnnn1-c1ccccc1)c1ccc[nH]1 587607529 MYJJADQSMXXTEE-NVQXNPDNSA-N 497.536 4.345 0 1 JIAF COc1ccc(CCNC(=S)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1OC 587661632 PZQFBTRKVMFLHV-UHFFFAOYSA-N 463.534 4.185 0 1 JIAF COC(=O)c1cc(Br)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)[nH]1 587683881 XQABHKUROIMZJA-RBHXEPJQSA-N 460.141 4.263 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)Oc3ccc(Br)cc32)N1 587684406 PMYACMMLXDBERP-NIVTXAMTSA-N 455.121 4.438 0 1 JIAF CC(=O)Oc1cc(OC(C)=O)cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587812717 RMZQCLXNEGVCOU-MQJDWESPSA-N 450.304 4.237 0 1 JIAF CC(C)[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C(=O)OC(C)(C)C)C(=O)O 653754361 ZCBNJTYGQIARFR-VABKMULXSA-N 482.577 4.336 0 1 JIAF Cn1nc(C(F)(F)F)c2cc([C@H]3c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)sc21 962660352 HDQIVUSQMAZKRL-IIBYNOLFSA-N 460.481 4.390 0 1 JIAF Cc1cc(C)cc([C@]2(c3cccc(CN4CCN(C)CC4)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962900422 ILCGCWONLCSUJR-JDXGNMNLSA-N 487.619 4.081 0 1 JIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CC(=O)OC)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 962950558 NOXOGMNWPUFDOH-FIAZIHOUSA-N 455.599 4.498 0 1 JIAF Cc1c(O)ccc2c1[C@](C[C@@H](C(=O)O)c1ccc(Cl)cc1)(c1ccccc1)N[C@H](C(=O)O)C2 963469832 KPLMHLNIGGVJMG-SWYRRKHMSA-N 465.933 4.455 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(c2cnccn2)CC1 1772580322 YGXFDUYUTBMMDZ-UHFFFAOYSA-N 480.450 4.193 0 1 JIAF COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OS(=O)(=O)c1ccc(F)cc1 1857567021 ALVAAQUQFVWTCE-UHFFFAOYSA-N 455.463 4.476 0 1 JIAF O=C1CCc2cc([C@@H](O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 1857654330 AQABOYBLRCLUDJ-QHCPKHFHSA-N 463.553 4.495 0 1 JIAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)NS(C)(=O)=O)[C@@H]2[C@@H]1O 1857744450 DWTBFGDGXXLYHW-ZHWSUUDBSA-N 497.742 4.105 0 1 JIAF Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N4CCCC4)CC3)s2)cc1 1857759906 IULFORWLKGQXTQ-UHFFFAOYSA-N 450.612 4.088 0 1 JIAF CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCCCCCCOCc2ccccc2)O1 2178319979 RUEDDWRCEKZQRQ-XNBWIAOKSA-N 450.572 4.177 0 1 JIAF CC(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)NC=Cc1c(CC=C(C)C)[nH]c2ccccc12)C(C)C)C(C)C 2356427907 QKRDCXNLINQVQN-IZZNHLLZSA-N 480.653 4.407 0 1 JIAF C[C@@H]1CC(=O)[C@H](OC(=O)c2ccoc2)[C@]2(C)[C@@H](OC(=O)c3ccoc3)C[C@H]3C[C@@]12OC3(C)C 2356449124 BFQFVXPTFYVLFJ-UIXONGQUSA-N 456.491 4.196 0 1 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61904358 BYYATCPCKWJOBT-SANMLTNESA-N 497.016 4.358 0 3 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61905810 QMNIJBZRQVLSAZ-VWLOTQADSA-N 497.016 4.411 0 3 JIAF COc1cccc(N2C(SCC(=O)NCc3ccco3)=NN/C2=C2\C=Nc3ccccc32)c1 103866848 UMTGIQCTBQOCGF-ATJXCDBQSA-N 459.531 4.103 0 3 JIAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)C1 772255 VUMDQGAMUJATPM-GGPKGHCWSA-N 459.930 4.150 0 1 JIAF CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 2489387 HPBIGMPKOZPJHD-XMMPIXPASA-N 494.636 4.403 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CC4CC4)CCCC5)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13586583 AKTDXAZSQRKUBF-QVDUQQMDSA-N 472.629 4.182 0 1 JIAF O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)NCc1ccc(N2CCOCC2=O)cc1 27204787 RBCYZKNHQRAQLZ-UHFFFAOYSA-N 480.977 4.167 0 1 JIAF C[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N(C)C 29041336 FCBLJVFIYLTZPQ-HNNXBMFYSA-N 473.562 4.083 0 1 JIAF Cc1cccc(CCc2ccc3nc(NC4CCN(CCN)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 29134035 LEXAHGNGILRDIJ-UHFFFAOYSA-N 498.675 4.422 0 1 JIAF COc1ccccc1CNC(=O)c1cc(Br)cc(N2CCN(c3ccncc3)CC2)c1 45201616 UQAUYOCAOWSRPX-UHFFFAOYSA-N 481.394 4.109 0 1 JIAF Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccccc3C(F)(F)F)c2n(C)c1=O 64415727 DAADQLRKCRTURV-UHFFFAOYSA-N 479.462 4.277 0 1 JIAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Cl)cc23)c1 71316604 HCHWEIKWIMESSG-UHFFFAOYSA-N 459.999 4.097 0 1 JIAF Cc1cc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)n(C)n1 72101508 JWHCUTUBUZDWGH-JOCHJYFZSA-N 457.500 4.126 0 1 JIAF Cc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)c1 72113344 LYNRZWODOXOKCD-QFIPXVFZSA-N 460.530 4.459 0 1 JIAF O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccc(Cl)cc1)C3 73276548 WMIICUNBBWCKDS-UHFFFAOYSA-N 455.345 4.193 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCC(C)C)ncnc3n2CCCCOC(=O)C(F)(F)F)cc1 82177902 BGUMFARRKXRFEN-UHFFFAOYSA-N 493.486 4.234 0 1 JIAF COc1cc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82179467 IILSCQQPQYHKSX-NRFANRHFSA-N 490.583 4.486 0 1 JIAF C/C=C(\C)C(=O)O[C@@]1(C)CC=C[C@@H](c2ccc(N)nc2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 85594677 QSRKNGJPMLHTHH-UKKKGYNPSA-N 458.514 4.456 0 1 JIAF biogenic,in-vitro COc1cc(-c2coc3cc4c(c(OC(C)=O)c3c2=O)C=CC(C)(C)O4)c(O)cc1OC(C)=O 95486331 KCDHOPMVVAYNRS-UHFFFAOYSA-N 466.442 4.209 0 1 JIAF biogenic,in-vitro O=S1(=O)N=[S@](c2ccc(Br)cc2)c2ccc(NS(=O)(=O)c3ccccc3)cc21 95563675 ZXSXVMOHFUGVOY-SANMLTNESA-N 497.417 4.172 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCC1)O2 95700407 OWPCZPDGVMTMOJ-CUVVAGTFSA-N 481.637 4.099 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3F)ccc1N(C)[C@H]2CO 95878483 YFYUTUPGBXPAJX-CZZAQMAHSA-N 482.577 4.064 0 1 JIAF CO[C@H]1[C@@H]([C@@H]2CC(=O)N(Cc3ccccc3)C(=O)N2CC[C@@H](C)CC(C)C)O[C@@H]2OC(C)(C)O[C@H]12 98085323 SYPCCKLNGQZYBA-MWXQHUHWSA-N 488.625 4.173 0 1 JIAF CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1 101587088 QXYZJXCNTMMWEO-BCQCSXDESA-N 478.662 4.161 0 1 JIAF O=c1c(Nc2ccccc2)c(Nc2cccc([C@@H]3CCCN(c4ncnc5[nH]ccc45)C3)c2)c1=O 116189767 UEILWJONWOUHOG-GOSISDBHSA-N 464.529 4.425 0 1 JIAF O=C(N[C@@]12C[C@@H]1CCN(Cc1ccccc1)C2)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 147766243 FUQZSCWIRRBUBS-RBISFHTESA-N 462.557 4.272 0 1 JIAF NC(=O)c1nn(-c2ccc(C(=O)O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 165822708 IGPXWWIQHIWCIW-UHFFFAOYSA-N 486.915 4.341 0 1 JIAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(CCC3CCCCC3)n2)CN1 169707067 VLFVKCAJRYPILD-QGZVFWFLSA-N 464.488 4.494 0 1 JIAF COc1cc([C@H]2N[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3CC(C)C[C@@H]2C3=O)cc(OC)c1OC 195521826 WZXNLIIUQBAZJK-KJMRRIRBSA-N 485.577 4.355 0 1 JIAF Nc1ncnc(N2CCN([C@H](CN3CCCCC3)c3ccc(F)cc3)CC2)c1-c1ccc(F)cc1 218672499 CKOVQFRNHWIDIS-XMMPIXPASA-N 478.591 4.353 0 1 JIAF COC(=O)C[C@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@H]1CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]1(C)O 238774173 ITVJGMZWZAKVSG-HNXVIBRASA-N 472.578 4.149 0 1 JIAF COc1c(C)c(O)c(C(C)=O)c2c1[C@]1(C)C(=Cc3c(c(C)nn3-c3ccccc3)C[C@]13CO3)O2 299836261 MZZYMBZNGLTRRA-SVBPBHIXSA-N 458.514 4.422 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299886306 WZHHLLUXRCBWQL-BUALBWRZSA-N 490.556 4.044 0 1 JIAF CCN(c1ccc(OC)cc1)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 584905633 DGXXRQNAGODTPD-CLCZQPDDSA-N 493.581 4.413 0 1 JIAF in-vitro O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(Br)cnc(Cl)c2[nH]1 586945547 IDSJIEXNFUYWQV-UHFFFAOYSA-N 473.761 4.174 0 1 JIAF NS(=O)(=O)c1ccc(F)c(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c1 587141691 AIPLMBWPLQWMQX-UHFFFAOYSA-N 478.427 4.288 0 1 JIAF CCCCOc1cc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2cc1Br 587170265 QCXZZQLPKRHIOD-UHFFFAOYSA-N 470.364 4.464 0 1 JIAF CC[C@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)n1cc(Br)cn1 587656939 MSWSWUQDZIWWJP-GOSISDBHSA-N 455.287 4.453 0 1 JIAF CCOC(=O)N1CC[C@@](C)(N2CCC3(CC2)N[C@H](C)Cc2ccc(F)c(Br)c23)C1 587762583 TWUDWZHYWNUABZ-QVKFZJNVSA-N 468.411 4.034 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587808247 PWYUDBCDQPPTSG-QKVFXAPYSA-N 452.320 4.248 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN1CCN(Cc2ccccc2Cl)CC1 587868930 WNDXFWLWVKSRJB-UHFFFAOYSA-N 493.917 4.084 0 1 JIAF COc1cc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)ccc1OCC(=O)O 961791251 WWLBYLGFCCSURU-DEOSSOPVSA-N 468.550 4.399 0 1 JIAF COc1cc([C@@H]2NCCc3nc4ccccn4c32)ccc1Cn1nc(C)c(Br)c1C 962989448 QBJAFBDXWUZBPQ-QFIPXVFZSA-N 466.383 4.202 0 1 JIAF CCOC(=O)[C@]1(c2ccc(Br)c(F)c2)NCCc2cc3cccc(OC)c3nc21 963060380 SJQZIKNITOAIKZ-JOCHJYFZSA-N 459.315 4.097 0 1 JIAF COc1ccc([C@]2(c3ncco3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963188698 VUSHUTJLUSVFKQ-SZNDQCEHSA-N 482.842 4.255 0 1 JIAF O=C(O)[C@@H]1Cc2occc2[C@@H](c2ccc(O)nn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963200460 QPUPIJIDJOCOIQ-DHLKQENFSA-N 483.480 4.125 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(CC(=O)Nc3nc4ccccc4s3)CC1)C2 1772586900 KUWSQCPQRFARCS-GOSISDBHSA-N 479.602 4.409 0 1 JIAF CC(C)n1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)cn1 1772613028 IVLAWSNKCWWZOR-XMMPIXPASA-N 459.525 4.378 0 1 JIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC[C@]3(CCN3)C2)c(-c2cc[nH]n2)c1 1772621945 BBBADZMLEFKVCN-QFIPXVFZSA-N 488.926 4.224 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)c4ccon4)c(Cl)c3C2=O)c(O)n1 1772650144 RPAFYSAXQMMBRU-MRXNPFEDSA-N 462.333 4.022 0 1 JIAF COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)n1cc(CCCO)nn1 1857577769 VWUDEPIIROSDMX-OAQYLSRUSA-N 453.340 4.160 0 1 JIAF O=S(=O)(NC[C@]1(O)C[C@@H](c2ccccc2)Oc2ccccc21)c1ccc(Br)s1 1857610001 VGZXNMBPQCGJLJ-FXAWDEMLSA-N 480.405 4.201 0 1 JIAF Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(Cc3ccccn3)CC2)cc1 1857770848 AOWMWPCFAYNEER-UHFFFAOYSA-N 477.659 4.252 0 1 JIAF CCO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O 2356482066 HAIYFJMVNRQOTK-QZLCNWOESA-N 478.585 4.496 0 1 JIAF CC(C)=CCCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@H](O)[C@@H]2O 2356604229 SIULEMGICFOQLA-DNVKUUNQSA-N 470.518 4.105 0 1 JIAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C 36387237 JGLOFTQTHLQONX-JYISGYRJSA-N 475.328 4.089 0 3 JIAF COc1ccccc1-c1onc(-c2ccccc2Cl)c1C(=O)NCCCN1CCCC1=O 2481445 MAKZJAFUJCMNSH-UHFFFAOYSA-N 453.926 4.413 0 1 JIAF Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)cn1 13493004 BJICDRUQIDTHQQ-UHFFFAOYSA-N 486.595 4.375 0 1 JIAF CCn1c(C(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2)cc2sccc21 20382966 VNMPQWHAKAINML-AEFFLSMTSA-N 467.591 4.224 0 1 JIAF CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)Nc1ccc(Br)cc1 28702131 HOMNTOAPZHHVQL-SFHVURJKSA-N 473.327 4.200 0 1 JIAF CS(=O)(=O)c1ccc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1 34177081 PKLMXGCVMJKTHE-UHFFFAOYSA-N 495.504 4.187 0 1 JIAF Cc1c(CNCCCNc2nc3cnccc3[nH]2)sc(Br)c1Br 38429914 ZSDZGDHEUMLHPY-UHFFFAOYSA-N 459.211 4.445 0 1 JIAF Cc1cc(C(=O)N2CC(F)(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 40892134 QUODKSAJAYXMND-QGZVFWFLSA-N 450.869 4.128 0 1 JIAF COc1cc(C(C)C)c(Oc2cnc(NC3CCOCC3)nc2N)cc1I 40955955 DOIRBVVZCMJEJL-UHFFFAOYSA-N 484.338 4.179 0 1 JIAF Cc1ccc(CNC(=O)[C@@H](CCO)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 66102495 YBNLXZJYTLFPEK-HHHXNRCGSA-N 493.598 4.048 0 1 JIAF COc1ccc2nc(C)cc(N3C[C@@H](CNC(=O)c4ccc(C(F)(F)F)cc4)OC3=O)c2c1 72120031 LXLBSNMAXFYYNJ-QGZVFWFLSA-N 459.424 4.326 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@H]3c3ccccc3)C(=O)[C@@H]2C1 72176824 TWDSYKIINURWKN-HVCNVCAESA-N 466.541 4.390 0 1 JIAF CC(C)(C)c1ccc([C@H](O)CNc2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)cc1 73223012 OLYYIVZHAOALHJ-VSGBNLITSA-N 478.633 4.193 0 1 JIAF CC(C)[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82082458 LMHQFAMOHPFMMP-XMMPIXPASA-N 491.661 4.422 0 1 JIAF CC(=O)NCCn1c(-c2ccc(C)o2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178919 YQAXALILFHIPRG-UHFFFAOYSA-N 458.444 4.162 0 1 JIAF CSCCCNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 82220606 PJEFMYGSMJQOMA-RTWAWAEBSA-N 458.624 4.246 0 1 JIAF O=C(Cc1cn2cc(Cl)ccc2n1)N1CCC2(CC1)CN(Cc1ccc(-c3ncccn3)cc1)C2 84759218 ALJLTMVYVWFNTN-UHFFFAOYSA-N 487.007 4.112 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C 95679854 BPHAQERUQOHSPG-OSWQYVSFSA-N 459.631 4.031 0 1 JIAF COc1cccc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1 101380240 BPNTYPQXFKGONN-PWUYWRBVSA-N 498.583 4.427 0 1 JIAF O=C(Nc1ccccc1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 118519579 FRMOBERRSVGAKO-UHFFFAOYSA-N 497.020 4.446 0 1 JIAF CC(C)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 144227109 DEVOUWXHHAQXQX-UHFFFAOYSA-N 485.592 4.186 0 1 JIAF Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc([C@]4(O)CCCOC4)ccc3Cl)nnc12 145968666 HZSBOZQKVGBRRJ-FQEVSTJZSA-N 463.847 4.318 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1CNCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 149528442 BULKLYPQLVOONH-VTPACTEHSA-N 486.656 4.407 0 1 JIAF CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@@H](C)CN(C)CC3)ncc1Cl 169345263 LEJSTVMXRPKNQA-HNNXBMFYSA-N 487.029 4.117 0 1 JIAF C[C@@H]1c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2C[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12 169355339 AEFCHFDXZTVNCV-RBGAGNLLSA-N 454.548 4.378 0 1 JIAF CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Cc3ccccc3)C2)N=C1N 200286926 QXVYJAQIWNGIBU-QHWMMSMNSA-N 452.643 4.180 0 1 JIAF COc1ccc2c(c1)CC[C@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4F)CC3)C[C@@H]21 261175379 UTIVRFVHAVYEJU-HUFIRRDGSA-N 499.652 4.409 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C 299875054 CKHJJTBCXOHINQ-ONNNXPKDSA-N 468.638 4.334 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299885185 VBIYJSYJTKRAIN-IEWHAMINSA-N 478.633 4.286 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(CCS(=O)(=O)c3ccc4c(c3)CCC4)nc2c1 586919883 AEOMVCRMXCQNJE-UHFFFAOYSA-N 477.380 4.007 0 1 JIAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 586949083 YQIRLDVMICHHDZ-UHFFFAOYSA-N 474.178 4.300 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(C)nc(C)cc4[nH]2)cn3C2CC2)CC1 587172617 INRFMTMOMAPFEZ-UHFFFAOYSA-N 460.557 4.173 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587231446 OGOUKZSGSCQSNI-PMACEKPBSA-N 451.523 4.178 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CN1C(=O)CCC1=O)c1ccccc1Cl 587542340 IQTZVRUVMPVUIY-RCZVLFRGSA-N 463.873 4.052 0 1 JIAF NC(=O)Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587546109 NYFFEIULADOSID-XUZZJYLKSA-N 493.313 4.298 0 1 JIAF CCOC(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OCC)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586065 AZUVTUINKJDKNF-WXVAWEFUSA-N 493.512 4.324 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CSc1nnnn1-c1ccccc1)c1ccc[nH]1 587607526 MYJJADQSMXXTEE-BKMJKUGQSA-N 497.536 4.345 0 1 JIAF COCCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587687459 UOFFCHSZJHXWIT-YBTHPKLGSA-N 498.190 4.122 0 1 JIAF COc1ccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587739638 BUUZEOAWOCTEDH-LAJNKCICSA-N 451.336 4.384 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(N)ccc(N)c12 587747625 QXIAKIGPIVJRHN-BSNNYGBQSA-N 452.327 4.123 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cn(C)c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587758980 RNPQPADGEHCABJ-NPMABZOXSA-N 473.342 4.255 0 1 JIAF Clc1ccc(CNc2ccnc(N3CCC4(CCN(C[C@H]5CCCN5)C4)CC3)n2)c(Cl)c1 653842167 ZALVCIBELBSJOR-HXUWFJFHSA-N 475.468 4.440 0 1 JIAF CN(C)C1(C(=O)Nc2cccc(-c3cnco3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653842870 UJCLBWBWMXJXCM-UHFFFAOYSA-N 485.592 4.031 0 1 JIAF C[C@H]([C@@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C)[C@@H](O)[C@@H](O)[C@@H](O)C(C)(C)O 685935347 LHDJQZOTZGFAIP-OGNUHNIOSA-N 492.741 4.442 0 1 JIAF biogenic,in-vitro COC(=O)CCN1C=C[C@@]2(c3cc(F)ccc31)c1cccc(F)c1CCN2[C@@H]1CCSC1 962698690 JGDUMTRBRMMZIW-CJAUYULYSA-N 456.558 4.469 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CC[C@H](CC(=O)O)C2 962986935 JVLURLAREMJFEH-QUGAMOGWSA-N 485.964 4.485 0 1 JIAF Cc1[nH]c2ccccc2c1[C@]1(C(=O)N2CCOCC2)c2ccsc2CCN1Cc1cccnc1 962993509 CACIUTCPZNVCGI-MHZLTWQESA-N 472.614 4.094 0 1 JIAF COc1cc(CN(CC(C)C)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 1772589776 SRKSEJIRHVXDCD-FQEVSTJZSA-N 480.605 4.377 0 1 JIAF CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5F)c4)cnc3c2)cn1 1772616603 AQIQDIPUFWRILR-UHFFFAOYSA-N 498.562 4.243 0 1 JIAF CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C1COC1)C2 1857613530 KUFLVLXQSLCYRP-OAHLLOKOSA-N 470.664 4.498 0 1 JIAF Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O)c(N2CCOCC2)c1 1857620671 CHNRFCDALGFXRN-UHFFFAOYSA-N 458.440 4.265 0 1 JIAF CN(C)c1ccc(-c2nc(C(=O)NN3C(=O)c4ccccc4C3=O)cc3c2[nH]c2ccccc23)cc1 1911579653 TUZROLBHIIQKNN-UHFFFAOYSA-N 475.508 4.390 0 1 JIAF CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OCC=Cc4ccccc4)[C@@]2(C)[C@H]1OC(C)=O)C(C)(C)O3 2356336023 GSNXGUOJUUWZMV-VJFCNBPUSA-N 486.605 4.067 0 1 JIAF CC(=O)OC[C@]1(O)CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@H]1C=CC1=CC(=O)O[C@H]1O 2356476332 BPTQNEYHUCKNPL-NCXMDDHPSA-N 460.611 4.297 0 1 JIAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 772019 BYAWQYMGDWTWBC-ZCYQVOJMSA-N 463.965 4.033 0 1 JIAF CC(C)(C)OC(=O)n1cc([C@@H]2CNC(=O)[C@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 1662104 ULSKTSDSFMEARX-IDISGSTGSA-N 459.546 4.199 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(NCCCOC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 2134328 DPKMAFIHAHUNEP-OAQYLSRUSA-N 484.593 4.090 0 1 JIAF biogenic O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4207783 UPDYNERFNRLLIQ-RBBKRZOGSA-N 478.351 4.353 0 1 JIAF COc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)cc(OC)c1 4209296 PFVHAFXYUFRBSZ-JTHBVZDNSA-N 454.910 4.401 0 1 JIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1OC(=O)NC 13832859 MEXXWQPSJIDNHB-UHFFFAOYSA-N 457.538 4.454 0 1 JIAF O=C1CNC(=O)N1CCCCCCN1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 29548323 VGQADOOVESUGBM-QPPBQGQZSA-N 468.548 4.387 0 1 JIAF Cc1ccc2c(c1)[C@]1(N[C@@H](c3ccccc3)[C@@H](c3ccccc3)[C@@]13CN(C)CCC3=O)C(=O)N2 49112670 YNDWLHLTWMUTND-JMZGFNRRSA-N 451.570 4.162 0 1 JIAF O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N[C@@H](c1ccncc1)c1ccc(F)cc1 73224339 NNKMOTYRUOEJOI-RUZDIDTESA-N 486.551 4.141 0 1 JIAF CC(C)(C)Cc1nc2c(NCCc3ccc(F)cc3)ncnc2n1CCCN1CCCC1=O 82197036 VZHLHYZJJZCPHH-UHFFFAOYSA-N 452.578 4.221 0 1 JIAF CC(C)[C@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206280 IQAXKLFHWJCPLU-LJQANCHMSA-N 475.376 4.133 0 1 JIAF C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82218755 PTJAWVCOPWPBCS-FAQZDJIUSA-N 492.660 4.464 0 1 JIAF O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)cc(-c2ccncc2)c1 84688485 AFWNZGMHIZENTJ-QHCPKHFHSA-N 458.543 4.243 0 1 JIAF CCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl 95581077 DERJUQSPGPHSQT-UHFFFAOYSA-N 465.303 4.265 0 1 JIAF O=C(Cc1ccccc1)Nc1cc(-c2csc(=O)[nH]2)ccc1NS(=O)(=O)c1cccs1 95605600 ISKKCZRYFGSRQI-UHFFFAOYSA-N 471.585 4.147 0 1 JIAF CO[C@@]1(c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)Oc2ccccc2C(=O)[C@]1(O)OC 95615611 RQYQPGXWNVPYNA-SVBPBHIXSA-N 456.498 4.257 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1ccccc1F 95700023 WIOZUZDNYVUERU-LJKQEARRSA-N 495.570 4.379 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(F)cc1)CC31CN(Cc2ccccn2)C1 95796459 JXCOUSRHXUUARO-RUZDIDTESA-N 472.564 4.013 0 1 JIAF Cc1cc(N2CC[C@H](CN3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(C)c(S(C)(=O)=O)c1 96922466 LKZILDARZCXPMS-LEWJYISDSA-N 469.651 4.270 0 1 JIAF COc1ccc2c(OCCCN3CCN(Cc4ccc[nH]4)CC3)c(-c3ccccc3)c(=O)oc2c1 103198006 VODKYKFRGQMXRQ-UHFFFAOYSA-N 473.573 4.383 0 1 JIAF CCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 117665133 OITDRPTUCBROBT-OZGJQNRXSA-N 487.666 4.308 0 1 JIAF O=C(Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1O)c1ccccc1 141823458 HTPXTUYUWBMGGD-UHFFFAOYSA-N 456.437 4.140 0 1 JIAF Cc1ccc2c(c1)[C@]1(N[C@H](c3ccccc3)[C@@H](c3ccccc3)[C@@]13CN(C)CCC3=O)C(=O)N2 169341642 YNDWLHLTWMUTND-KFADFNFCSA-N 451.570 4.162 0 1 JIAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3F)C[C@@H]3C[C@H]32)c2ccccc21 205051318 TUEKTSQDUDFOLZ-PDSMFRHLSA-N 489.429 4.359 0 1 JIAF COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3cnn(C)c3C)cccc2cn1 207616786 BEEALLMFOPVTHJ-UHFFFAOYSA-N 457.534 4.167 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 253640336 YPUKHYLHEUJWGC-MDKPJZGXSA-N 463.607 4.227 0 1 JIAF CCOC(=O)[C@H](Cc1ccccc1)C1=NC=N[C@@H]2[C@H]1N=CN2c1ccc(OC(F)(F)F)cc1 261163450 RHYIQRLLDJSZDP-GIVPXCGWSA-N 458.440 4.033 0 1 JIAF CC(C)(C[C@@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(O)c1 299841316 ZDRXNMVEXXVGIO-QHCPKHFHSA-N 463.500 4.309 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 299886262 WWWIPNYZWVQNOC-FIXSFTCYSA-N 461.949 4.370 0 1 JIAF Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)c(F)c3)ccc21 473082459 HUYQXQKANYTHPW-QGZVFWFLSA-N 487.579 4.005 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(C)cnc5[nH]4)c3c2)cc1 586954063 URUUQTUUDZIQLG-UHFFFAOYSA-N 475.530 4.387 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1 586999062 UFKZYWBICJKORR-YVMONPNESA-N 478.368 4.255 0 1 JIAF CNc1c(F)cccc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587136333 YLWRTGDXIAXJDP-UHFFFAOYSA-N 483.486 4.334 0 1 JIAF COc1cc(OC)c2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc2c1 587172732 KQGOJJLAPDVEIL-OAHLLOKOSA-N 491.567 4.354 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(-c3nnc(C)c(O)n3)c(=O)c3ccccc23)c(O)c1 587663764 PQBDWYGWQIKORR-UHFFFAOYSA-N 474.565 4.364 0 1 JIAF CCOc1ccc(-c2nn(C(=O)COc3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1OCC 587670670 GTYLNSWLLLYQNT-UHFFFAOYSA-N 488.496 4.309 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(Br)ccc(F)c12 587735911 VQVIAZDVNZYDNG-GJEGPGMTSA-N 458.100 4.220 0 1 JIAF COCC1CCN(c2nc(N(CCO)CCN3CCCC3)nc3scc(-c4ccccc4)c23)CC1 653676809 DWZXJUSKADFQLG-UHFFFAOYSA-N 495.693 4.116 0 1 JIAF COc1ccc(Br)c([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1 962660284 GIYPRIJWEQZCFP-GOTSBHOMSA-N 455.352 4.368 0 1 JIAF COc1ccc([C@@]2(c3cnccc3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1OC 962963849 IUYJOGRTWGAAMP-UUOWRZLLSA-N 474.891 4.230 0 1 JIAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@@]3(C)N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)C[C@]12O 962968208 CFLHEIZXDYMQNS-ZNZZPPBNSA-N 471.972 4.007 0 1 JIAF CCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1 1772582321 CMWVHISUPWZMIU-ATIYNZHBSA-N 477.605 4.333 0 1 JIAF Cc1nc2ccc(C3CCS(=O)(=O)CC3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857574631 JFUPYEPKTMVHJL-CYBMUJFWSA-N 478.540 4.426 0 1 JIAF COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)C(C)(C)O2 1857774021 OWVMILZSAKOFLS-UHFFFAOYSA-N 475.748 4.021 0 1 JIAF CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCCN 2356285277 WPGYUFCFBKWCSL-QFIPXVFZSA-N 473.547 4.348 0 1 JIAF C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@H](C)[C@H]2[C@@H]1O 2356852078 QMXFOBFMPPJCNN-KCOUWSJPSA-N 457.659 4.078 0 1 JIAF CC(C)(CO)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 4208547 NQOJVEVUMOMSFG-PKOBYXMFSA-N 483.765 4.468 0 1 JIAF O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccc(C(=O)O)cc2N(Cc2ccc(Cl)cc2)C1=O 12358477 QOIYHXFMAHMQBD-QHCPKHFHSA-N 495.915 4.429 0 1 JIAF COc1cc(C2(C(=O)N[C@@H](Cc3ccc(-c4ccccc4OC)cc3)C(=O)O)CCCC2)ccn1 13445333 HRZLYSAQTIAYDZ-QHCPKHFHSA-N 474.557 4.390 0 1 JIAF COC(=O)C[C@@](O)(C(=O)OC)[C@H](CCCCCCCCCCCCCCC(C)=O)C(=O)OC 14500186 JNQDVVBGWIOKAM-BWKNWUBXSA-N 472.619 4.293 0 1 JIAF biogenic C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@@H](C)[C@H]21 25187897 AEFCHFDXZTVNCV-SFGWQEHQSA-N 454.548 4.378 0 1 JIAF O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1 28870388 CXPADAXNOAROAJ-UHFFFAOYSA-N 465.569 4.101 0 1 JIAF CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H](O)[C@H]3[C@@H](CCCCC(=N)N)C(=O)O)c1 31976941 VACZRUKFUJTPNR-GIFXNVAJSA-N 465.594 4.033 0 1 JIAF in-vitro CC[C@@H](C)C[C@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c([C@@]3(O)CCC(=O)C[C@H]3O)cn(C)c2=O)CC[C@H]1C 38227989 CYNJYGDSSURTLH-GMDAGHFBSA-N 489.653 4.267 0 1 JIAF CCC[C@H](NC(=O)C1(NC(=O)c2ccc(F)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1 40763045 ZSSCFBDEVDZJNE-SFHVURJKSA-N 482.512 4.069 0 1 JIAF O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N[C@@H](CO)c1ccccc1 43065850 SABBBCPABFDZNM-DEOSSOPVSA-N 486.538 4.493 0 1 JIAF CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44146218 PIVZMSAIAWUOJD-BXGSFGABSA-N 480.730 4.132 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NO[C@](CO)(c2ccccc2)C1 45320491 OZOCKEMYJZNKNQ-TXTKFYIRSA-N 462.468 4.282 0 1 JIAF CN1CCC[C@H](CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)C1 58533913 DTACAHMZFMCUJP-BCHFMIIMSA-N 451.014 4.184 0 1 JIAF CC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)NC3CC3)nc(NCCN(C)C)n2)s1 64539255 FXBBSUNCFKSBRC-UHFFFAOYSA-N 494.669 4.023 0 1 JIAF CCOC(=O)C1=C(C)N[C@H](SC)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 64548585 RBWWSJPRZYDYSO-VWNXMTODSA-N 452.555 4.396 0 1 JIAF Cc1ccc2c(c1N1CCN(C)CC1)C(=O)C[C@@H](C)N2S(=O)(=O)c1ccc2ccccc2c1 66262569 YCFBZCBUEYCCEX-LJQANCHMSA-N 463.603 4.070 0 1 JIAF CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N2CCOCC2)c1 71317013 SRFRSMVSHJQQRM-UHFFFAOYSA-N 480.512 4.278 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1 71318677 OOTIQBRFCRKTAU-UHFFFAOYSA-N 454.533 4.126 0 1 JIAF COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c1C 72105296 CPTMTPODYRWAHG-UHFFFAOYSA-N 496.055 4.402 0 1 JIAF O=C1CCCN1CCCn1c(CCc2ccccc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187461 VVCKQTFTMYGSCE-UHFFFAOYSA-N 486.595 4.418 0 1 JIAF Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1Cl 95583008 KZSFZLISGFGSDG-UHFFFAOYSA-N 459.890 4.263 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H]1C 95681128 CMBSHFBEZXMTSI-XHNVNVPESA-N 485.600 4.294 0 1 JIAF O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4F)ccc32)c1 96906417 BWKUHMBVECQFLL-UHFFFAOYSA-N 473.552 4.360 0 1 JIAF CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)cc4c32)CCO1 96907433 LPQYTOYTUGNTHQ-OALUTQOASA-N 458.522 4.074 0 1 JIAF COc1ccc(OC)c([C@@H](c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 101489219 ZZVLKKHYCLDSKC-RUZDIDTESA-N 498.535 4.494 0 1 JIAF CC1(C)C(=O)N(C2[C@@H]3CC4C[C@@H]2CC(C(=N)N)(C4)C3)C[C@H]1COc1ccc(C(F)(F)F)cn1 113590587 DIFGDVMRNDYUGR-WSKPULDOSA-N 464.532 4.095 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1 165577274 IHMXIXXXCQYFLP-UHFFFAOYSA-N 453.601 4.196 0 1 JIAF O=C(CCC(F)(F)F)N1CCC(Oc2ccc(NC(=O)N3Cc4ccccc4C3)cn2)CC1 166587227 YOYXRERXIHRXBN-UHFFFAOYSA-N 462.472 4.342 0 1 JIAF Cc1cc(C(=O)N2CC(Oc3ccccc3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12 200251358 JEJVORFOOWSASF-UHFFFAOYSA-N 473.554 4.247 0 1 JIAF COCCN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1CC21CCc2ccccc2CC1 201214056 NADBTEFZTWLYKU-GDLZYMKVSA-N 484.575 4.008 0 1 JIAF CCc1ccc2c(c1)S/C(=c1/s/c(=C\c3scc[n+]3Cc3ccccc3)n(CC)c1=O)N2C 224690378 OULGFUDZIAKQGE-SHHOIMCASA-N 492.715 4.026 0 1 JIAF CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1 224698309 VSEGZQPURWAQMY-UHFFFAOYSA-N 475.640 4.168 0 1 JIAF in-vitro NS(=O)(=O)Cc1ccc(-c2nc3cc(Br)c(OCc4ccccc4)cc3[nH]2)cc1 586930792 HFCQJQQXDFJTPR-UHFFFAOYSA-N 472.364 4.360 0 1 JIAF FC(F)(F)Oc1cc2nc(-c3nccnc3I)[nH]c2cc1Br 587186380 JZEBQQSAHZZKQB-UHFFFAOYSA-N 485.001 4.286 0 1 JIAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587260107 QJYKFCYMVDLUJK-ZDUSSCGKSA-N 457.403 4.318 0 1 JIAF Cc1nn(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1I 587341538 XYQUPKKHOZRCAB-CTNGQTDRSA-N 492.288 4.459 0 1 JIAF CN1CCN(c2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc3n2C)CC1 587595059 OHJDAJBTSXWJCD-SHQCIBLASA-N 469.541 4.339 0 1 JIAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608744 SMPKKMGYWXAEIY-DHLKQENFSA-N 466.511 4.022 0 1 JIAF COC(=O)C(=O)c1c(-c2ccc(OC(F)F)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622292 IGUBJLOYNNKBCV-UHFFFAOYSA-N 464.222 4.431 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587840616 LNFJOSRUBHEATL-XCLFUZPHSA-N 455.393 4.074 0 1 JIAF N=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CC1 621432699 CDUYTSPXCXXAOQ-IYARVYRRSA-N 450.366 4.445 0 1 JIAF CC(C)CNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 653786570 ZPBPMWGVRDLURO-UHFFFAOYSA-N 467.616 4.415 0 1 JIAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962722105 YJRCGCJJFJTXKC-NTKDMRAZSA-N 461.624 4.206 0 1 JIAF CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)c3cccc(Br)c3CCN2C)n1 963289077 JCVKPTQQIWXENX-QFIPXVFZSA-N 489.801 4.302 0 1 JIAF NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1 1772613881 FMOSFMZYOIQVNN-UHFFFAOYSA-N 453.836 4.217 0 1 JIAF CN(CCCOc1ccc(C(C)(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857550000 QEQCYIBMMZBKGI-VWLOTQADSA-N 458.553 4.143 0 1 JIAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC2(CCN(Cc3c[nH]c4ccc(Cl)cc34)CC2)C1 1857746901 PSRYVDCZVXMCSU-QHCPKHFHSA-N 476.024 4.297 0 1 JIAF C[C@@H](CCC(=O)Nc1nccs1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356753608 MJGLMLTYXSOSDA-AJSGSTOTSA-N 490.710 4.459 0 1 JIAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356840623 MSVJAXOUDXFTCY-IJYLCSFZSA-N 498.689 4.388 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 791235 WXECUGSJDYMRGM-CLJLJLNGSA-N 496.623 4.302 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H](c1ccccc1F)N(C)C2=O 4799103 VJOXXUMXOQQXQP-DNQXCXABSA-N 466.484 4.209 0 1 JIAF CC(=O)c1ccc(N2C(=O)CN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)C2=O)cc1 13492842 OIYIEMNXOAMHCI-UHFFFAOYSA-N 460.273 4.344 0 1 JIAF O=C(O)CC/C=C\C[C@@H]1CN(S(=O)(=O)c2cccc3cnccc23)C[C@@H]1c1ccccc1O 27104926 UBJAMZPBAMJFDV-KXNLUABASA-N 466.559 4.156 0 1 JIAF CC(C)n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 40845176 QLDUYEGHUZFKMQ-CQSZACIVSA-N 458.506 4.298 0 1 JIAF COC(=O)c1ccc2c(c1)c1c(n2CC2CCN(c3nc(OC)cc(OC)n3)CC2)CCCC1 73163452 PMAJZEJSLCCZCV-UHFFFAOYSA-N 464.566 4.031 0 1 JIAF CCN(CC)CCCNc1nc(NCCCCNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 82118483 OLRHYEVAFNGOHE-UHFFFAOYSA-N 498.628 4.006 0 1 JIAF COCCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 82158639 KCLWHSMQNYGDHD-UHFFFAOYSA-N 487.622 4.013 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2C[C@@H]2CCCO2)cc1 82187166 VMRNYFGRAKZKNT-NRFANRHFSA-N 475.524 4.253 0 1 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 82218552 TYYHJKUFZXVAPR-WYMJOSIYSA-N 484.596 4.228 0 1 JIAF OC[C@@H](c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 95613662 KGAGYAQFFVCWAZ-SANMLTNESA-N 452.545 4.422 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95797137 URSPAAAIEYOBBQ-ODLXZKDOSA-N 489.522 4.338 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C 95867427 ZAYQWEGXMJCZSW-PBDKAQRYSA-N 493.648 4.084 0 1 JIAF O=C(O)CCNC(=O)c1ccc([C@H](Nc2ccc(-n3cnc(Cl)c3)nc2)C2CCCC2)cc1 96170504 SFGJNYVXQMKBBM-HSZRJFAPSA-N 467.957 4.469 0 1 JIAF CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCC(=O)O)n1C 96285606 ROASENATTDVKBE-QHCPKHFHSA-N 472.626 4.430 0 1 JIAF Cc1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)C(=O)N1 101380594 BNUPADFFDNFTRH-LXFBAYGMSA-N 483.572 4.122 0 1 JIAF O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 103172552 IBUBZYSNQQYOIO-RUZDIDTESA-N 486.538 4.001 0 1 JIAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(N(C)C)cc2)c(-c2ccccc2)nn1CC(=O)O 103237981 LLZDICWSMNQZBR-UHFFFAOYSA-N 489.597 4.433 0 1 JIAF CN(C1CCOCC1)[C@H]1C[C@@H]2CCC[C@@]2(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)C1 169710331 NNOBGKDPTAWVHZ-GRYUFTJMSA-N 479.587 4.414 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)O)C=N1 169727758 AUCCBCYSBIFYIE-XXGTVTCJSA-N 469.921 4.338 0 1 JIAF CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC2(C=Cc3ccccc32)CC1 201525428 QPQUYJJSXURZLI-OPXMRZJTSA-N 451.655 4.402 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@H]2c2ccccc2Br)cc1 299865381 NPINLLGVZGUOIN-PGRDOPGGSA-N 484.375 4.071 0 1 JIAF CCOC(=O)[C@@]1(c2cc(F)ccc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340187 XBGQXJCPJHOVRA-RDGATRHJSA-N 454.425 4.497 0 1 JIAF O=C1c2c(O)cccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(CO)cc(O)c21 587352758 MFSFJHMAIXLQKY-WNJJXGMVSA-N 498.462 4.282 0 1 JIAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369395 GWHBNPVWOMUYJW-STWMFMCASA-N 460.523 4.343 0 1 JIAF COc1ccc(NC(=O)COc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1 587391449 UBXRJIKHNJLYJI-HSZRJFAPSA-N 462.502 4.318 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538837 CBTUBHKFEUDEAR-VGOFRKELSA-N 452.260 4.272 0 1 JIAF O=C1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587539860 GDLGWEXOUZDOEQ-KNQAVFIVSA-N 453.244 4.321 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(I)c1O 587570269 OALZISMRBLHRBX-JXFKEZNVSA-N 460.223 4.405 0 1 JIAF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(OC)cc3)[nH]c3c(C(=O)O)cccc23)n1 587639528 YVEFSYBURRICDW-UHFFFAOYSA-N 477.473 4.081 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCN2CCC(N)CC2)(c2ccc(Cl)nc2)N1 587707169 UMCSURLSBPXDIT-PEBXRYMYSA-N 481.841 4.228 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)F)(c2ccc3c(c2)OCO3)N1 587718701 JOUYBURLRZVSDG-FVINQWEUSA-N 456.258 4.319 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587734898 SLOUZZPHHDOKHC-MCMMXHMISA-N 463.322 4.341 0 1 JIAF CN(C)C(=O)c1ccc(N(Cc2nc3ccccc3[nH]2)C(=O)c2cc(Cl)c(O)cc2O)cc1 653775786 NVMRMTUKPWDCRL-UHFFFAOYSA-N 464.909 4.176 0 1 JIAF COc1ccccc1[C@@]1([C@H]2CCC[C@@H](C(=O)O)C2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962641520 OHYDIXZYSGRQAW-UFWYIIPSSA-N 488.584 4.477 0 1 JIAF Cc1c(O)ccc2c1[C@](C)(CSc1nnc(-c3cccc(Br)c3)o1)N[C@H](C(=O)O)C2 963507500 IBHLSSCGZKGJFR-BTYIYWSLSA-N 490.379 4.120 0 1 JIAF CCOC(=O)[C@@]1(c2ccccc2OC)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963853744 HVZPCAJGNOUMNC-WINIVTDRSA-N 483.561 4.447 0 1 JIAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@@H]2NCCC=C2c2ccco2)cc1F 1772626325 FCISPVUPUGBPDI-HNNXBMFYSA-N 469.947 4.154 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 1857587281 GZQYNRDGSMATOB-JTAQYXEDSA-N 456.435 4.004 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3n2)cc1Cl 1857603766 AWDCXMLAGXTHHM-UHFFFAOYSA-N 476.964 4.384 0 1 JIAF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O 2356429300 QUGMJAYSRDUJID-BYLPWULYSA-N 458.683 4.469 0 1 JIAF CC(C)(O)[C@@H]1CO[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)C1 2356584950 YFSFBKOPVIZPND-NTQKUITCSA-N 490.725 4.294 0 1 JIAF CCOC(=O)CN1C(=O)[C@@H](Sc2nnc(-c3ccccc3OC)s2)CCc2ccccc21 684936 WZLIFYMLIGEWSW-IBGZPJMESA-N 469.588 4.217 0 3 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H]1C 95600845 CMBSHFBEZXMTSI-RRQZXNHTSA-N 485.600 4.294 0 3 JIAF COC(=O)c1cc2c(c3c4cc(C)ccc4n(S(=O)(=O)c4ccc(C)cc4)c13)C(=O)N(C)C2 199732847 QQPXYNXUNOZWCL-UHFFFAOYSA-N 462.527 4.021 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 760605 RIPJMYZVOVBUCX-GCJKJVERSA-N 454.542 4.451 0 1 JIAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764821 RSMRVYUXIWQMHB-UNMCSNQZSA-N 467.635 4.204 0 1 JIAF CSc1cccc(NC(=O)N[C@H]2CCN3C(=O)N(c4cccc(SC)c4)C(=O)[C@@H]3C2)c1 3838456 IYRYRUVNMCTFEH-KXBFYZLASA-N 456.593 4.252 0 1 JIAF biogenic COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)c3cccc(F)c3)C[C@@H]1C(=O)N2 4235923 OPWRAJLOTPMQRD-JOCHJYFZSA-N 493.922 4.074 0 1 JIAF biogenic CC[C@@]1(C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4CCN3C2=O)COC2(CCCCC2)O1 5542002 FFJBQYHVEXRFKH-IPEONRORSA-N 466.578 4.187 0 1 JIAF Cc1ccc(C)c(NC(=O)N2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)c1 8603776 HCOQRZXJHFPMIY-UHFFFAOYSA-N 455.566 4.403 0 1 JIAF COC(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc(C(=O)OC)c1 8605140 DOAINGNAHLGRMP-UHFFFAOYSA-N 462.483 4.229 0 1 JIAF C[C@H]1C[C@@H](C)CN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)C1 9559558 JSKOCZNNAVVHQL-PJPHBNEVSA-N 477.490 4.100 0 1 JIAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@@H]2C[C@H]2Cn2oc(=O)[nH]c2=O)c1 13558147 KRSLIGYAOXNGIZ-LPHOPBHVSA-N 487.434 4.495 0 1 JIAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc(OC)cc3)CC(=O)N12 15954431 BSCPJJFMYJQNSY-IRPSRAIASA-N 495.579 4.460 0 1 JIAF biogenic Cc1ccc(C)c(CNC(=O)[C@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1 25967212 CCNUHRBZPSRBGO-XNMGPUDCSA-N 455.602 4.070 0 1 JIAF O=S(=O)(c1ccccc1Cl)N1CCC[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1 29126069 QYOPIBUYBHEQLK-LJQANCHMSA-N 469.434 4.130 0 1 JIAF C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5cc(N)ccc45)cc3N)cc2)cc1 33756291 YTQMOJWOSVYWIX-UHFFFAOYSA-P 491.599 4.393 0 1 JIAF CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC(C)C)c1=O 36124088 PTIXDWKOEDXQSV-UHFFFAOYSA-N 488.514 4.129 0 1 JIAF CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 40393356 BMYDCNYUPMEDPJ-QHCPKHFHSA-N 498.455 4.052 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@@]12Cc1ccc3ccccc3c1C2 58569566 WWHBVDPXSKVTSJ-FVJXNCRZSA-N 493.603 4.074 0 1 JIAF COc1ccc2cc3[n+](cc2c1OCOC(=O)c1ccccc1)CCc1cc2c(cc1-3)OCO2 58576220 ORGSRJBTWSXDCC-UHFFFAOYSA-N 456.474 4.281 0 1 JIAF COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Br)[nH]n1 64348817 OLZKKYVFRNLIHH-KSSFIOAISA-N 488.382 4.009 0 1 JIAF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccccc2F)CC1 73165778 HFWLFJWCDWMZRL-QHCPKHFHSA-N 462.565 4.203 0 1 JIAF CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3Cl)n21 73197817 NIPDDLFKIMAGDA-UHFFFAOYSA-N 483.906 4.377 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198266 BULWJHSPBMXHHX-CQKJCSQGSA-N 498.664 4.261 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95687586 GSOYCTXFSRWGKD-GOHWNWGWSA-N 479.621 4.155 0 1 JIAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C 95688844 XAICKZHKLVEFIU-XLNZFTOWSA-N 496.608 4.073 0 1 JIAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@@H]34)cc2)c1 95876937 UCYIGQFVGGCNHQ-GSLIJJQTSA-N 498.670 4.037 0 1 JIAF Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@@H]32)c1 95878646 RVAJSSWYGUKEHO-QGUKFAFCSA-N 466.578 4.364 0 1 JIAF Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(-c3ccccc3)n2)ccc1F 96284556 WGNSVTSRCFUIGH-UHFFFAOYSA-N 461.566 4.331 0 1 JIAF CCn1cc(-c2nnc(COc3cccc4ccccc34)o2)c(=O)c2cc(F)c(N3CCNCC3)cc21 98084525 ZCZZZXJOBTUEPY-UHFFFAOYSA-N 499.546 4.352 0 1 JIAF CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1Oc1c(C)cc2c(c1O)[C@@H](C)CC[C@@H]2[C@@H](C)CCC=C(C)C 166724033 PMIXPFOPJYZXRM-GSXGFWDUSA-N 476.610 4.453 0 1 JIAF COc1cc([C@H]2NC(=O)N=C(C)[C@@H]2C(=O)OCC(F)(F)F)ccc1OCc1ccccc1 169729895 KTTHPFBQJHKKKN-RBUKOAKNSA-N 450.413 4.221 0 1 JIAF O=S(=O)(NC[C@@H](O)CN1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1 205422451 HNXBILKEHPSDSB-LJQANCHMSA-N 492.519 4.161 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 299879501 KUBPSBWPEJNMGO-BKULYWANSA-N 479.577 4.303 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1 299888127 ZXJOAKDYKPYNAB-VTZPFEBOSA-N 480.948 4.299 0 1 JIAF O=S(=O)(c1ccc(Cl)c(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1)N1CCC1 586955045 DMSBZCJYKVSFRG-UHFFFAOYSA-N 462.156 4.089 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1 586961524 VSPCSENLCIPJCO-MUUNZHRXSA-N 498.468 4.096 0 1 JIAF FC(F)(F)c1ccc(-c2nc3nc(Br)c[nH]c-3n2)c(I)c1 587178807 LZZBRAHMMPRGDC-UHFFFAOYSA-N 469.002 4.357 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C(C)(C)C)[nH]c3ccc(S(=O)(=O)N(C)C)cc13)O2 587408063 DMMCXMSWHRTKGO-HXUWFJFHSA-N 455.580 4.313 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1c(O)c(OC)cc(Br)c1Br)[C@@H](C2)C3=O 587414101 SBHRLQFLEJKYHG-YYSFKGJASA-N 470.113 4.423 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(-c2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)o2)cc1 587447701 DAUUALGOGRTEDE-KBMIEXCESA-N 467.543 4.474 0 1 JIAF CS(=O)(=O)C[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543918 CTBATYQTZFITDQ-SIKLNZKXSA-N 478.444 4.313 0 1 JIAF CS(=O)(=O)C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606058 GDBWVAWJQFAHRA-UGKGYDQZSA-N 489.343 4.056 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(F)cc21 587729777 HRFKJBYARWFGNB-UZJPJQLHSA-N 467.285 4.453 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(O)ccc(N)c12 587747037 OSRWEHALWDEYBO-BSNNYGBQSA-N 453.311 4.247 0 1 JIAF COc1ccc(CN(C)C(=O)c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)cc1 653667308 ZQLXLPNBWGVBKS-KRWDZBQOSA-N 460.530 4.360 0 1 JIAF CCOC(=O)[C@]1(c2ccc(Br)s2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962641464 SHRMCLAYMKOABR-MPBGBICISA-N 454.386 4.211 0 1 JIAF CCOC(=O)[C@@]1(c2ccc(OC)cc2Br)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962642208 YTOYXCXHLZBVIL-QKFKETGDSA-N 478.383 4.158 0 1 JIAF CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@H]1C=C2CO 2356575374 KRKBJGWABZAQHV-UZWNBTEPSA-N 482.621 4.210 0 1 JIAF CCCC=CC=CC[C@@H]1C[C@H](O)[C@@H]2C=C(C)C=CC=C[C@@H](O)C[C@@H](O)CC=CC=CC(=O)N21 2356787516 UZWHYVNVJGOQJX-MMKSVXGCSA-N 453.623 4.306 0 1 JIAF CCC(=O)N(C)CCCC(=CCl)CC[C@H](C)[C@H](O)[C@H](C)C(=O)N1C(=O)C=C(OC)[C@@H]1CC(C)C 2356829089 IURWMKSBPILHRN-DDLLOKISSA-N 499.092 4.485 0 1 JIAF Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)c1cnccn1 12716512 JJXXNYGSBVXBNE-HSZRJFAPSA-N 481.000 4.005 0 3 JIAF COc1ccc(OC)c(N2C(SCC(=O)NCc3ccco3)=NN/C2=C2/C=Nc3ccccc32)c1 104036606 RGBXMRKNXHIGNP-LYBHJNIJSA-N 489.557 4.112 0 3 JIAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 773049 YSUOXRRNPPMNPA-AHKZPQOWSA-N 491.563 4.360 0 1 JIAF Nc1cc(C(F)(F)F)ccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 13747175 UXBKOBHMEXWBKP-UHFFFAOYSA-N 477.556 4.230 0 1 JIAF C[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 28816482 MFAXLGACINNOJC-DENIHFKCSA-N 498.089 4.359 0 1 JIAF O=C(c1cccnc1)N1N=C(c2ccc3c(c2)OCO3)C[C@]1(O)c1cc(F)c(Cl)cc1Cl 31905829 YMEYAESYAHIGRC-QFIPXVFZSA-N 474.275 4.352 0 1 JIAF Cc1ccccc1[C@@H]1CC(=O)N(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 40949274 YZPPUYQRFYFRIJ-QFIPXVFZSA-N 459.512 4.069 0 1 JIAF CC(C)CCN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(CCN2CCCCC2)c2ccccc21 72177801 CCYNGAXEPYEHMB-VWLOTQADSA-N 491.636 4.089 0 1 JIAF O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1CCCCOP(=O)(Oc1ccccc1)Oc1ccccc1 72178873 SSRZMHRXIFWILV-COPRSSIGSA-N 471.446 4.212 0 1 JIAF C[C@@H](C(=O)NCCN(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 73219667 BXVBFPOWPOMZMF-GOSISDBHSA-N 455.555 4.255 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)c2ccco2)C1 82199403 AYCQDOHGCZAGLC-HNAYVOBHSA-N 453.366 4.345 0 1 JIAF Nc1cccc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)n1 95584382 QAXMGAQRPBGROB-UHFFFAOYSA-N 479.465 4.193 0 1 JIAF COCc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2ccnn2C)c1 95584393 GPNBERGPZKRGNB-UHFFFAOYSA-N 474.539 4.422 0 1 JIAF O=C1N(Cc2ccccc2-c2ncccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173189 DOLMGMPIYDNHPD-UHFFFAOYSA-N 464.573 4.496 0 1 JIAF CSc1ncc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)n1Nc1ccccc1 103170638 UDFFAPHVCSKFDU-IBGZPJMESA-N 468.970 4.400 0 1 JIAF COc1cccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2C(C)C)c1 105223624 LUWHUJBHWCIFSD-HDICACEKSA-N 463.582 4.391 0 1 JIAF O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1 141960410 UJWCYFGZFDBFPV-UHFFFAOYSA-N 451.325 4.078 0 1 JIAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(-n5cnc(C)n5)ccn34)c12 169706580 LWUFSZFCFWDIQR-UHFFFAOYSA-N 491.559 4.140 0 1 JIAF CC(C)c1ccccc1S[C@@H]1C(=O)C[C@@](CCCC(=O)N2CCNCC2)(c2ccccc2)OC1=O 169721696 LMPVWKYAIVRTNI-IAPPQJPRSA-N 494.657 4.284 0 1 JIAF CN1CCC(N2CC[C@H](NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)cc3)C2)CC1 299835999 XNDVKZIHBSAUMX-FQEVSTJZSA-N 462.421 4.471 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299885596 VRTTYLGRANZVDA-PCUYSCTGSA-N 461.965 4.160 0 1 JIAF Cc1c(F)ccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586944773 ZIBCSKCGECCATM-FQEVSTJZSA-N 483.613 4.378 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Br)nc4[nH]3)CC2)cc1 586955157 LTCFPDBHJGOHTD-UHFFFAOYSA-N 463.401 4.412 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1 586958115 CZIMPCDXODABSD-MUUNZHRXSA-N 498.468 4.144 0 1 JIAF COC(=O)c1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c12 587173632 YYVDNYILGNPBJS-OAHLLOKOSA-N 489.551 4.123 0 1 JIAF CCOC(=O)CCC1(CCC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350141 REXNMSQGENEWSU-QHCPKHFHSA-N 458.482 4.316 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(N)=O)c3ccc(Br)cc23)N1 587686757 SSVFTLLRDILTHB-CFMSYZGJSA-N 495.190 4.414 0 1 JIAF CCn1ncc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587702531 DWWMXFCTBKEPQS-XTZNXHDOSA-N 462.285 4.412 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587763120 IDUFVDKFMZCNCR-GTJPDFRWSA-N 458.331 4.493 0 1 JIAF COc1ccc(OC)c([C@]2(C[C@@H](C)CC(=O)O)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962619978 HYJLFYWUDSPMIR-ZDXGUKGBSA-N 457.567 4.342 0 1 JIAF CCOC(=O)CC[C@]1(c2ccc(OC(C)=O)cc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962627172 OWXXYOGRKOXPOR-QUGAMOGWSA-N 455.551 4.092 0 1 JIAF Cc1[nH]c([C@H]2c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)cc1C(=O)O 963915468 NIVYPLHWCLRUFV-LJQANCHMSA-N 466.929 4.253 0 1 JIAF COc1cc2c(cc1OC)CCC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)N=C2 1857534841 CXMUULQJWUNCEG-UHFFFAOYSA-N 473.525 4.295 0 1 JIAF COc1ccc(-c2ccc3[nH]cc(-c4nnco4)c(=NCCCn4ccnc4)c3c2)cc1OC 1857543748 SZVNLODEUNSKQI-UHFFFAOYSA-N 456.506 4.090 0 1 JIAF O=C(NC[C@H]1[C@@H]2CN(C(=O)[C@H]3C[C@H]3c3cc(Cl)cc(Cl)c3)C[C@H]12)c1ccc2nc(O)oc2c1 1857744820 KHZMEQOJTDVAEP-VPAKFMSCSA-N 486.355 4.078 0 1 JIAF Cc1noc(C)c1-c1ccc2[nH]c(C(=O)NC3CCOCC3)nc(=NCc3cccc(Cl)c3)c2c1 1857766533 IGOMMJVCVUJHOJ-UHFFFAOYSA-N 491.979 4.498 0 1 JIAF O=C1C[C@@]2(O)C=C(C=Cc3ccc(O)cc3)[C@H]1[C@@H](c1ccc(O)cc1)[C@H]2c1cc(O)cc(O)c1 2356341518 QUEXSCXHRATYBJ-HPQIJTKRSA-N 456.494 4.350 0 1 JIAF COc1cc(C=CNC(=O)[C@@H]2CCCN2C)c(Br)c(Br)c1Br 2356409327 GBMTWUQCIKSBFB-JTQLQIEISA-N 497.025 4.164 0 1 JIAF CC1=C[C@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356816800 HRXYJHXVOQPFSP-NXCFDTQHSA-N 481.705 4.234 0 1 JIAF COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(O)nc2cc1OC 8586329 FADKQGLCXGXHGK-UHFFFAOYSA-N 468.529 4.227 0 3 JIAF Cc1ccccc1Cn1ccc(NC(=O)C2=CNN3C2=N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)n1 100554225 CXFSGNIURQQABL-SFTDATJTSA-N 480.494 4.357 0 3 JIAF O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2ccco2)sc2nc(-c3cccc(Cl)c3)nn12 2702480 NQQMJBMHLNOMNS-DEDYPNTBSA-N 471.929 4.465 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215186 ZBIVGFCBYQILFP-GUMYABAYSA-N 464.603 4.250 0 1 JIAF CC[C@H](C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4ccccc4c3)CC2)C1=O 16612783 DEMMSERUNYKNCC-QFIPXVFZSA-N 498.627 4.036 0 1 JIAF COc1ccc(OC)c(-c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(N(C)C)n2)c1 20906619 JMGNBCAQESKGGR-DHZHZOJOSA-N 486.616 4.303 0 1 JIAF O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2c(Cl)cccc2c1 26721517 XOEZEACRWZTMQK-UHFFFAOYSA-N 452.967 4.252 0 1 JIAF COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C2c4ccccc4-c4ccccc42)C3)cc1C 26969203 SMIQSXCXLQBBOJ-SANMLTNESA-N 493.563 4.399 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@@H](c2cc(Cl)cc(Cl)c2)O1 28974696 RDJHYOGQETXERU-MMEWPQADSA-N 458.242 4.061 0 1 JIAF COc1ccc(S(=O)(=O)n2ccc3cc(OC(C)C)ccc32)cc1NC1CCN(C)CC1 35262115 MLAKNKKHVMHLQF-UHFFFAOYSA-N 457.596 4.180 0 1 JIAF COc1cc2c(cc1NS(C)(=O)=O)CC[C@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 40406569 ROVRBXREIUKAQI-LJQANCHMSA-N 461.653 4.016 0 1 JIAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)NCc1ccccc1 40860933 ZDHIWGZGBDRYPJ-UHFFFAOYSA-N 484.600 4.094 0 1 JIAF CCCN(Cc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40915655 GVOOWHRYAVMNOF-NRFANRHFSA-N 465.342 4.119 0 1 JIAF COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCC(=O)O 43009973 XHNVHKJYGLTCDQ-UHFFFAOYSA-N 466.437 4.477 0 1 JIAF COc1cccc(-c2nc3c(N4CCN(c5ccncc5)CC4)cccc3n2C[C@@H]2CCCCCN2)n1 45202241 IPHDAEWYJSCZNK-QFIPXVFZSA-N 497.647 4.361 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1C1CC1 64548329 WKFNKZVBRMRQHA-UHFFFAOYSA-N 463.534 4.069 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 82210013 KFCVVHNIHKUVIV-RPBOFIJWSA-N 488.669 4.127 0 1 JIAF Cc1ncc(-c2ccccc2CCNC(=O)c2cnc(OCCOCC(F)(F)F)c(C)c2)cn1 95563535 DZZDGFAFADZZQZ-UHFFFAOYSA-N 474.483 4.086 0 1 JIAF CCOc1cccc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)NCc2ccccn2)c1 100808512 YDJLCPJWSMSROB-HFZDXXHNSA-N 458.518 4.180 0 1 JIAF O=C(NCc1ccccc1)[C@H]1[C@H](COP(=O)(O)O)[C@@H]2CCCN2[C@@H]1c1ccc2ccccc2c1 103232074 KYRFXCZAOWHNCK-WSOYEBOPSA-N 480.501 4.017 0 1 JIAF CCc1nc(-c2ccc(Oc3ccc(CC[C@@](N)(CO)COP(=O)(O)O)c(Cl)c3)cc2)co1 103301165 DSOHRDPNLXUUHP-JOCHJYFZSA-N 496.884 4.081 0 1 JIAF CC(=O)N1[C@@H]2CC[C@@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc13)C2 113222889 VMFGTMNOAVARSY-NFBKMPQASA-N 472.520 4.050 0 1 JIAF C[C@@]1(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)COCC1(F)F 113657286 IAYMQIFBCQYYCB-KRWDZBQOSA-N 480.796 4.383 0 1 JIAF Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(C(=O)NC5CCNCC5)cc4)cc3)[nH]c2c1 144707110 IMJPNERLZARQPF-UHFFFAOYSA-N 454.530 4.385 0 1 JIAF COc1ccc(F)cc1-c1noc(-c2ccc(N3CCCC[C@@H]3C)c(NS(C)(=O)=O)c2)n1 145459574 UJLAYMHQBFEBSU-AWEZNQCLSA-N 460.531 4.302 0 1 JIAF O=C(Nc1nc2ccccc2s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168343130 SDYOQFYOKBWSIM-GMQQQROESA-N 464.635 4.055 0 1 JIAF Cn1cnc2c(-c3cnc(OCCC4CCN(C5CCC5)CC4)c(C(F)(F)F)c3)nc(C#N)nc21 205778917 OKULHFIEQSIOTG-UHFFFAOYSA-N 485.514 4.349 0 1 JIAF Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cnc4ccccc4n2)C3)c1 226065594 BNICCFLPRAUSBG-JXQFQVJHSA-N 451.530 4.467 0 1 JIAF CC(=O)O[C@@H]1C[C@@H](C)CN2C[C@@H]3[C@H](CC[C@H]4C5=C(C[C@@H]34)[C@@]3(C)CC[C@H](O)C[C@@H]3[C@H](O)C5)[C@@H](C)[C@H]12 255236907 MSLNUWPYNNXZPI-TYIJRRLQSA-N 471.682 4.169 0 1 JIAF C[C@@H]1C[C@]2(CCN1[C@@H]1CCCC[C@]1(O)c1cccc(F)c1)C(=O)NC[C@@H]2c1ccc(F)cc1 261094945 FEJOUUANXZMYSD-TXMMAOPQSA-N 454.561 4.479 0 1 JIAF Cc1ccc(OC[C@@H]2O[C@H](n3cnc4c(Cl)nc(N)nc43)C[C@H]2Oc2ccc(C)cc2)cc1 299814717 SVNDYEFTLZCTEX-AABGKKOBSA-N 465.941 4.493 0 1 JIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@H](CNc4ccccc4Cl)[C@H](CC[C@@H]21)[C@H]3O 299832247 TUKRXTYVLQWAQV-YPPGLFLUSA-N 460.014 4.101 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(COc3c(C=O)cc(Br)cc3OC)nc2c1 586979376 BHHMAGCLCLVMRC-UHFFFAOYSA-N 498.127 4.275 0 1 JIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(S(C)(=O)=O)cc4[nH]3)nc2n1 587114847 KGQBIQWXYICRRH-UHFFFAOYSA-N 469.514 4.432 0 1 JIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(CCO)cc5[nH]4)c3n2)cnn1C 587130834 XUCLMMZXYOEYLI-UHFFFAOYSA-N 477.519 4.415 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2cc(I)cnc2[nH]1 587167494 OMQSFJDMMNKNDC-CQSZACIVSA-N 451.243 4.071 0 1 JIAF Clc1nccc2nc(-c3cc(I)ccc3I)[nH]c12 587178712 JHCNMVCINCIVTN-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Br)ncc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240316 SRRUXANZLYPPHD-ORBZYBPHSA-N 451.365 4.275 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](c2ccc(N3CCCCC3)cc2)(C(O)O)[C@H]1c1ccc(F)cc1 587347894 VKZFSXDKWAQAAC-RPLLCQBOSA-N 463.505 4.087 0 1 JIAF C[C@@]1(c2ccc(N3CCCS3(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587372694 FXISTALYXRTJFJ-ZCYQVOJMSA-N 467.518 4.346 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)CN3C[C@H](C)O[C@H](C)C3)c(=O)c3ccccc23)cc1OCC 587668705 FTNHKFNISLRTNS-SLFFLAALSA-N 493.604 4.246 0 1 JIAF Cc1cc2c(cc1Br)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587682219 RHTHNXUKAQTXFH-YYSFKGJASA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(=O)NC2CC2)(c2ccc(Cl)cc2)N1 587696165 DBWCYRORSQXFRQ-AMXDTQDGSA-N 479.777 4.257 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1C 587702040 CQQYPWKNIBTSKO-WLRWDXFRSA-N 459.306 4.379 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cnc(=S)n(C)c2N)N1 587842190 DNNLDCCUMBZQOZ-XUSGNXJCSA-N 459.388 4.459 0 1 JIAF CCN(c1ccc(-c2csc(CCn3nc(C)cc3C(F)(F)F)n2)cc1)S(C)(=O)=O 587923504 UCJLBXVRKLSXDK-UHFFFAOYSA-N 458.531 4.362 0 1 JIAF Cn1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc2c(O)nc3ccccc3c21 618006824 ZAIOKTARPPAPSG-UHFFFAOYSA-N 477.996 4.028 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(CCOc3c(Br)cc(Cl)cc32)N1 963228246 OEEPYYUUSOMSDT-WIYYLYMNSA-N 459.727 4.276 0 1 JIAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC[C@H]3CCNC(=O)C3)c12 1772587138 RSOQOVXADZNMFE-HNNXBMFYSA-N 471.558 4.085 0 1 JIAF COc1ccc(CCNc2c(-c3cnc(C)[nH]3)nc3ccc(Br)cn23)cc1OC 1857554073 AIVBABSZLMTHNU-UHFFFAOYSA-N 456.344 4.467 0 1 JIAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(/c1ncc[nH]1)c1ccc(F)cc1F 1857637817 OSRLMWDIHJMHCE-PDWGEAQMSA-N 486.478 4.063 0 1 JIAF Cc1c(NC(=O)/C=C/CN(C)C)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CC[C@H](C(C)(C)O)C3 1857650330 VPPMCSWUCNZRFS-HKMNZKMDSA-N 488.632 4.174 0 1 JIAF COC(=O)C1=C(N)Oc2ccc(Br)cc2[C@@H]1CC(=O)c1ccc(Br)cc1 1857654403 WXJGDMACHJTNMJ-AWEZNQCLSA-N 481.140 4.304 0 1 JIAF COc1cc2c(cc1OC)[C@@H](COc1ncccn1)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 1911586297 NLQZNWZROVZWKZ-LJQANCHMSA-N 473.451 4.331 0 1 JIAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2[C@H](OC(C)=O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C 2356563831 NVEVLIQBRMJMIO-HMSMNCGMSA-N 488.577 4.126 0 1 JIAF CC(C)[C@@H](C)[C@@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C(=O)O 2356588219 MBVPEZAEJMWGBF-IACZIGIKSA-N 474.682 4.497 0 1 JIAF COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(C)cc3)CC(=O)N12 61948809 UQDSHKUKCFOJSS-QZZOCWIMSA-N 482.580 4.480 0 3 JIAF Cc1cccc(C)c1-n1nnnc1[C@H](c1ccnc2ccccc12)N1CCN(C(=O)OC(C)(C)C)CC1 95567955 SIBGTNFQVQAULS-VWLOTQADSA-N 499.619 4.469 0 3 JIAF CC(C)(C)OC(=O)n1cc([C@H]2CNC(=O)[C@@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 1662105 ULSKTSDSFMEARX-JIPXPUAJSA-N 459.546 4.199 0 1 JIAF CCCCCN1CC(=O)N2C[C@H](c3cccc(OC)c3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2136616 HLHOFAJAVKWNMN-PIIWDFAUSA-N 475.589 4.407 0 1 JIAF biogenic COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)c1 4045803 SHPMBNCWYCHDHA-VPUSJEBWSA-N 473.573 4.221 0 1 JIAF O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@@H]1CN1CCCC1 29044667 STALPJWOKWGXGL-UNMCSNQZSA-N 453.970 4.119 0 1 JIAF CC(=O)c1cccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(N4CCN(C)CC4)cc2)C(=O)NC3=O)c1 29050520 JMLAPNWNKUCNEK-IMRQLAEWSA-N 495.583 4.108 0 1 JIAF CCCCCC[P@](=O)(O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC 29334839 WJSIFYRATWZJQR-OFNKIYASSA-N 477.586 4.454 0 1 JIAF CCCCOCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82069237 JBGPDSOFXBOQGB-QFIPXVFZSA-N 450.535 4.351 0 1 JIAF NS(=O)(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 95580338 LGWBYXAURIEOOG-CMDGGOBGSA-N 452.576 4.333 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100678772 JFNSTQOJRFLZLL-WQRAYAPSSA-N 487.566 4.051 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3cccc(OC(F)(F)F)c3)C2)n1C 101636210 MGPVNTUQZHCXQW-IIBYNOLFSA-N 479.528 4.433 0 1 JIAF Cc1c(-n2c(N)c(C(N)=O)c(-c3ccccc3)c2-c2ccccc2)n(C)n(-c2ccccc2)c1=O 101748417 DMJSPROOEILCAV-UHFFFAOYSA-N 463.541 4.290 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104231746 QQXCXKHCCRCCMB-XCZPVHLTSA-N 492.664 4.054 0 1 JIAF CCNC(=O)c1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2C(CC)CC)cc1 139252579 YWOKYOUVNVDYSC-ZEQRLZLVSA-N 487.556 4.311 0 1 JIAF COc1ccc(COc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NCc2ccccc2)cc1Cl 144846583 ZVFQOEWWGMBCJW-OALUTQOASA-N 464.953 4.104 0 1 JIAF CC(=O)N[C@H]1[C@@H](N)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1C 149225390 HXUHHDBYIBYXPB-MRLGIXIVSA-N 497.521 4.159 0 1 JIAF COc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C2CCC2)ccc1F 149998976 WAOBWKDFKARWAM-UHFFFAOYSA-N 452.511 4.437 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3ncc(C)s3)cc1[C@]21N=C(N)N(CC(F)(F)F)C1=O 169700436 OUJTWSTUVLKMJE-YBHUKKOHSA-N 478.540 4.165 0 1 JIAF COc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)NCc2ccccn2)cc1Cl 211269449 YSBLUIPEYGCASH-UHFFFAOYSA-N 478.984 4.066 0 1 JIAF C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCOCC3)c2)COC1 254135285 YXYRNIOFBYFCTC-UHFFFAOYSA-N 488.588 4.201 0 1 JIAF CC[C@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C 255274570 WADMTJKRYLAHQV-TZYJWTJCSA-N 478.714 4.196 0 1 JIAF CCOC(=O)[C@H]1[C@H](C(=O)c2ccc3ccccc3c2)[C@]12C(=O)Nc1ccc(Br)cc12 473151834 RKQKMUULZBVFLP-REHUZNOOSA-N 464.315 4.484 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(C[C@@H](NC(C)=O)c3ccc(Br)cc3)nc2c1 586984994 KECXYTYWQUBWLV-OAHLLOKOSA-N 495.171 4.294 0 1 JIAF CC1=C(c2ccc3nc(-c4cc(C(F)(F)F)ncc4Br)[nH]c3c2)NNC(=O)C1 587115904 DRQLDYKHEXNXJY-UHFFFAOYSA-N 452.234 4.162 0 1 JIAF N[C@@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)c1ccc(Br)cc1F 587142459 AYKCSFHUQXOFMJ-LBPRGKRZSA-N 457.097 4.168 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCO)cc2[nH]1)OCc1ccccc1 587204758 SWVPDIXTMVTKHK-DEOSSOPVSA-N 473.529 4.199 0 1 JIAF CC1(C)OC(=O)C([C@@]2(C3CCCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)O1 587357951 VGMVUUPBIYIDHY-IBVKSMDESA-N 468.477 4.272 0 1 JIAF COC(=O)[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541140 TXWNJFUOEUVSAT-PGRDOPGGSA-N 455.260 4.185 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 587717898 XTEMNDAWZITNCS-XLFHBGCDSA-N 464.278 4.172 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C=C(C)N(Nc3ccc(F)cc3)C=C1C(=O)O)N(C)[C@@H](C)C2 962634685 LFCDILUMOILULF-ODCWNRFASA-N 453.514 4.130 0 1 JIAF c1ccc(N2CCN3[C@H](c4c(N5CCOCC5)nc5ccccn45)c4ccccc4C[C@@H]3C2)cc1 962646478 UQZAJDWZQACJOP-SQHAQQRYSA-N 465.601 4.007 0 1 JIAF CCOc1ccc(C(=O)C[C@@]2(C(=O)OC)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962716737 VVSQUNKFKVZMNT-CJAUYULYSA-N 457.567 4.229 0 1 JIAF CCOC(=O)c1ccc([C@@]2(c3cccc(CN4CCC4)c3)NCCc3c2c(C(C)C)nn3C)cc1 962923174 YLDWQMJWKJCDSK-LJAQVGFWSA-N 472.633 4.364 0 1 JIAF CCO[C@H](C)n1nccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963062970 HSLSRGXBTPKDFC-KRQRFSSISA-N 498.580 4.006 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1c[nH]c2ncc(Br)cc12 963138492 HXRVTTYRERQDEC-ZIAGYGMSSA-N 479.356 4.118 0 1 JIAF COc1cc2c(cc1OC)[C@]1(CCOCC[C@H]1C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963162526 XCDJDHXYKLUOTO-GGAORHGYSA-N 464.484 4.169 0 1 JIAF Nc1nc(Cl)c([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c(Cl)n1 963449107 PPZXLUNZUURLGX-YJBOKZPZSA-N 482.327 4.088 0 1 JIAF COc1ccc2[nH]cc(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)C[C@H]3C)c2c1 1772613636 BVBNRZTWSSSDKN-MRXNPFEDSA-N 486.601 4.456 0 1 JIAF Cc1ccc2c(C[C@H](N)C(=O)N3C[C@H]4CN(Cc5c[nH]c6ccc(Cl)cc56)C[C@@H]4C3)c[nH]c2c1 1857753005 GUJZJTAZWHLOOG-REHUZNOOSA-N 476.024 4.071 0 1 JIAF c1cnc2c(c1)CCC[C@@H]2N(CC1CCCCC1)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1 1857759935 RNLVYINGLBPILI-UHSQPCAPSA-N 473.709 4.465 0 1 JIAF COc1cccc(-c2nc3ccc(Br)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1 1857772240 CQKZFPUFBPVSHK-UHFFFAOYSA-N 483.410 4.217 0 1 JIAF CCc1cc(O)c(OC)cc1CCC(=O)[C@@H]1CC[C@H](CC[C@@H]2CN[C@@H]3CC(=O)CC[C@H]3C2)C[C@H]1O 2356377845 NGTQQHAAFKOMCP-GADXPWEMSA-N 485.665 4.370 0 1 JIAF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@H](OC(=O)C(C)=CC)C[C@@H]2OC(C)=O 2356433275 DYLUSUNCJYDAKT-RTWAWAEBSA-N 473.522 4.003 0 1 JIAF COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H](OC(=O)C=C(C)C)[C@](C)(O)[C@H](C)C3)OCO2 2356629701 NSSVWLXEWPFEIY-SIEABBHJSA-N 498.528 4.322 0 1 JIAF C[C@@]1(C(=O)NCc2ccccc2Br)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61906239 JPIMFLABPNHZTP-NRFANRHFSA-N 461.787 4.442 0 3 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3ccco3)C2)cc1 791978 ZWNQNGCDCLNRNP-VWNXMTODSA-N 475.589 4.276 0 1 JIAF CCCc1c(COc2ccc(C(=O)CC(C)(C)Cc3nnn[nH]3)cc2)ccc(C(C)=O)c1O 2013003 PVKSEULRYHRINW-UHFFFAOYSA-N 450.539 4.481 0 1 JIAF CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 2486931 FDDWWFUUNJOWOK-DEOSSOPVSA-N 477.605 4.080 0 1 JIAF CCCC[C@H](C)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13526993 YSBAHWSIHWBSCV-KRWDZBQOSA-N 495.027 4.155 0 1 JIAF O=C(NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)OCc1ccccc1 27517704 XPNPUOWNZFBGAY-VWLOTQADSA-N 477.605 4.049 0 1 JIAF CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CN(C3CCCC3)C2)CC1 28955223 ANQINLYEJKOAGV-UHFFFAOYSA-N 457.640 4.358 0 1 JIAF CCOC(=O)c1ccc(COC[C@@H](Cn2ccnc2)OCc2ccc(C(=O)OCC)cc2)cc1 29343052 VCSHSSAIOFVZTH-XMMPIXPASA-N 466.534 4.039 0 1 JIAF CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@](O)(CC(=O)O)CCCC2 29393864 KEBWZNUGMFJSIR-HHHXNRCGSA-N 486.576 4.120 0 1 JIAF C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CF 40533150 OJKUREGQWWDLDK-YOQBFQLYSA-N 482.571 4.434 0 1 JIAF CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O 40918761 DDIPYHPAIWOAAM-BFHJBHDXSA-N 458.551 4.079 0 1 JIAF COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 58631426 YYFDMPHIONBOKZ-UHFFFAOYSA-N 478.641 4.087 0 1 JIAF in-vitro COc1ccc2c(c1)[C@]1(CCC2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1 64527773 HURBEFKRLRSDKC-XMMPIXPASA-N 453.612 4.249 0 1 JIAF O=S(=O)(CC1=NCCS1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1 72118533 QNLVOBJQRDNEEE-RTBURBONSA-N 455.388 4.398 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCN(C)C)co2)cc1 82073332 ZFHPGQSRJJMTMX-JOCHJYFZSA-N 457.571 4.010 0 1 JIAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143767 JZTQWBCRRRFGHE-QZTJIDSGSA-N 468.598 4.420 0 1 JIAF O=C(c1ccc(CN2CCCCC2)cc1)N1CCc2[nH]c(-c3cc4cc(F)ccc4[nH]c3=O)nc2C1 84620141 VDTAJUONJQNBDK-UHFFFAOYSA-N 485.563 4.242 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(CC[C@H]2C)Oc2ncc(CC(C)(C)C)cc21 84671526 CRGWWTXQCKYBTB-BPJDSAOGSA-N 497.655 4.500 0 1 JIAF Nc1cc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)[nH]n1 95581964 QQURZLIFQFWWGZ-UHFFFAOYSA-N 484.897 4.035 0 1 JIAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC 95585360 PHCCFIGNVNPMML-RPWUZVMVSA-N 454.611 4.039 0 1 JIAF in-vitro COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3C)cc1 95878518 MINTUMWMERYQBK-LNBJVWSJSA-N 478.614 4.233 0 1 JIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(COC2)C1 96935096 RBNCDKJSVBUSHW-UHFFFAOYSA-N 458.921 4.276 0 1 JIAF C[C@H](CCOc1ccc(I)cc1)CCN1CCN(c2ccncc2)C1=O 98209537 SVYVYARVADIYRJ-INIZCTEOSA-N 465.335 4.424 0 1 JIAF in-vitro C[C@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccsc1CNc1nccs1 103298609 SLHDMWHOUUDLPH-JTQLQIEISA-N 454.986 4.006 0 1 JIAF COc1cccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)c1 113151553 GLNPOMGJVXWZDR-UHFFFAOYSA-N 468.521 4.491 0 1 JIAF CC(=O)OCc1nc(Cl)c(-c2cc(C(=O)N3CC(F)(c4ccc(C#N)cc4)C3)ccc2C)[nH]1 142399090 WFJLBALFEWZKJO-UHFFFAOYSA-N 466.900 4.294 0 1 JIAF CS(=O)(=O)c1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2 144086171 WWLRFEQJWHMUPR-UHFFFAOYSA-N 497.544 4.218 0 1 JIAF COc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)CCN1CCc3ccccc31)CC2 144337646 GJDPARBKYHNBOR-UHFFFAOYSA-N 488.559 4.466 0 1 JIAF CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1N(C)CCN(C)C 145313176 UHXMAFHSGZFOGZ-UHFFFAOYSA-N 450.587 4.137 0 1 JIAF CN1CCC(c2cccc(Nc3nc4c(-c5ccccc5N(C)S(C)(=O)=O)cccn4n3)c2)CC1 147018112 CBQDGARLNBXVRC-UHFFFAOYSA-N 490.633 4.345 0 1 JIAF Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1 169306763 BLJWZLWQWDOSMG-UHFFFAOYSA-N 462.531 4.239 0 1 JIAF CC1COC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)OC1 169345995 SQKKUORHOOXCDV-UHFFFAOYSA-N 457.880 4.499 0 1 JIAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696165 APBOMCDETILEPU-PKTZIBPZSA-N 455.576 4.322 0 1 JIAF COc1ccc2c(n1)-c1nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)n1CO2 169703902 NFFMKBBFNKWPHO-UHFFFAOYSA-N 454.530 4.336 0 1 JIAF CNc1nc(Nc2ccc(C(=O)N3CC[C@H](C(F)(F)F)C3)cc2OC)ncc1Br 169705046 QVXFPBQXWXKCCN-NSHDSACASA-N 474.281 4.057 0 1 JIAF CC(C)OC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc([Sn](C)(C)C)cc1)N2CCCF 169983098 YHZWOGFAVDUPFY-ILTLNSIMSA-N 496.255 4.480 0 1 JIAF Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CC[C@@H](N6CCCC6)C5)cc4c3)n2)c1 205651338 JOGXOQYNKMVBCF-GOSISDBHSA-N 490.999 4.066 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(OC)c(O)c1 299877378 HDGFSYSWUMSHOG-DTRIBWQTSA-N 469.534 4.340 0 1 JIAF COc1ccc(Cc2nc3ccc(Sc4ccccc4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957253 UGHHXIHQLFVDJP-UHFFFAOYSA-N 495.626 4.334 0 1 JIAF COC(=O)c1ccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587204750 SOGWGIWEKALKOH-HSZRJFAPSA-N 487.512 4.451 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361621 ZUGSFIKYHFPWDP-RSXGOPAZSA-N 464.445 4.468 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3[C@@H](C(=O)OC)C[C@@H]1N3C(=O)OC(C)(C)C)CC2=O 587489224 SYVIVEFYUFWCOG-JTBPEFFYSA-N 459.539 4.010 0 1 JIAF COc1cccc([C@@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587588771 LMNCKGUYDSAFQL-NVQXNPDNSA-N 457.438 4.333 0 1 JIAF O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658094 FRBOMUVOMXNECA-UHFFFAOYSA-N 494.408 4.215 0 1 JIAF COC(=O)/C(Br)=C(/Br)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587671032 OBLOOPVQJLBWKC-FAPAODAHSA-N 485.973 4.338 0 1 JIAF COC(=O)/C(Br)=C(/Br)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587671281 QCXJHUPQOXEMGY-ZTYUTVGDSA-N 485.973 4.338 0 1 JIAF CCn1cc(I)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587730110 FNEQHENJVYEAOK-ABKXIKBNSA-N 478.147 4.207 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(N)ccc(N)c12 587749048 ZZBWRJDGJIWODB-QVQLBTGDSA-N 452.327 4.123 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587761578 QCQZZFYRYWZXIZ-KFCXZAFISA-N 461.375 4.407 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(C)(C)O[C@@H]2[C@]2(O)C(=O)Nc3ccccc32)N1 587791224 JLBPGFXNULRFOB-POAYHSMPSA-N 489.385 4.115 0 1 JIAF COc1ccc2c(c1)[C@]1(C(=O)[C@H](c3ccccc3)O2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962666431 NCDOFLIUWUJLGM-ARVREXMNSA-N 494.547 4.288 0 1 JIAF C[C@@]1(c2cc(F)cc(S(C)(=O)=O)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962960069 RPRDPIFQZDTABL-FQEVSTJZSA-N 457.489 4.163 0 1 JIAF Cc1cc2c(cc1O)[C@@]1(CC[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)N[C@H](C(=O)O)C2 963473767 TWCVASXWONHLBH-QUGCJUKRSA-N 479.617 4.286 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc5[nH]ncc45)[C@@H](Cc4ccccc4)C3)cc2c1 1857599534 SCDCQHMBYIPJTQ-QFIPXVFZSA-N 493.567 4.149 0 1 JIAF O=S(=O)(c1ccccc1)N1CCN(c2nccc(Oc3cc(Cl)cc(Cl)c3)n2)CC1 1857749958 VLNKMHWAZWLSNU-UHFFFAOYSA-N 465.362 4.087 0 1 JIAF CC(=O)O[C@@H](CCC(C)C)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 2356804939 VBKZIROMYOEIEA-SHOLLCBMSA-N 492.697 4.419 0 1 JIAF COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@@H](C(=O)O)[C@]12C 2356859768 TYJGMEXGUFXJFA-CYEBAMNRSA-N 476.610 4.425 0 1 JIAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 8829530 OABRKEQNGZWBBC-XPGKHFPBSA-N 486.568 4.191 0 3 JIAF COc1ccc(-n2nnnc2[C@H](c2cccs2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72138369 BFLPLRJRMNIJNC-KPPJJKTOSA-N 472.618 4.153 0 3 JIAF CCOc1cc2nc(=S)n(Cc3ccc(C(=O)NCCN(CC)CC)cc3)c(O)c2cc1OCC 253497291 NPZMQODAZYDKMJ-UHFFFAOYSA-N 498.649 4.389 0 3 JIAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(C)=O)CC(C)(C)O2 2488275 BTSMNDNFPFCFDM-HSZRJFAPSA-N 456.558 4.285 0 1 JIAF COc1ccc(CC(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cc1OC 2724652 SOSMWGMVNYHZSK-VWLOTQADSA-N 452.457 4.095 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)c1 4075428 YKMKJOIOZKWVQC-ILBGXUMGSA-N 479.602 4.282 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4204475 KKOGUKCKNVWNRO-RMDSEJHCSA-N 474.557 4.426 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4211409 BINMFKAIFAKRRP-AKFKNWHVSA-N 461.949 4.370 0 1 JIAF COc1cccc(-n2c(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1 14955648 JLXNKRBNOATJIM-AREMUKBSSA-N 474.948 4.009 0 1 JIAF O=C(O)CCc1c(-c2cccnc2)ccc2c1CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 29203012 WLMUJTLUNAZFKT-LJQANCHMSA-N 470.978 4.255 0 1 JIAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCn4cccc4)C(=O)N23)cc1 40873521 GVVYTUVXPKIQNF-NOZRDPDXSA-N 454.530 4.347 0 1 JIAF O=C(/C=C/c1ccc([C@@H]2CCCN2CCc2c(-c3cccnc3)nn3ccccc23)cc1)NO 43207916 CMVSWHGZEYGVPQ-MURVUTHMSA-N 453.546 4.295 0 1 JIAF CN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)S(=O)(=O)CCCN 49034747 FDIMNNBPZDIRFC-FUKQBSRTSA-N 497.583 4.319 0 1 JIAF Cn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(Nc2cc3c(O)n[nH]c(=O)c3cc2Cl)c1 73169428 ZQEBCHADYFBOIT-UHFFFAOYSA-N 466.929 4.309 0 1 JIAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)NC4CCN(Cc5ccccc5)CC4)C3)co2)cc1 82069469 AEZGEAXBADTONZ-XMMPIXPASA-N 486.616 4.283 0 1 JIAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NCCC(C)C)c3cc(OC)c(OC)cc3n2)C1 82130964 JOXJUCZIHAPZSE-GOSISDBHSA-N 457.619 4.190 0 1 JIAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCCCC1)O2 82181218 LQUFCWAPFXGVEB-HSZRJFAPSA-N 498.668 4.397 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82198438 TUMAXTSYXMYRBE-SFCNZFPYSA-N 494.632 4.123 0 1 JIAF COc1cc(N2Cc3ccc(Cc4ccc(F)cc4)nc3C2=O)ccc1OCCN1CCCC1 95589326 XPKXSODTLZMTIH-UHFFFAOYSA-N 461.537 4.455 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)CC31CCN(C(=O)c2cccnc2)CC1 95663232 PYCRXYMRXKXRHE-SANMLTNESA-N 496.611 4.295 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CN(C(=O)c2ccccc2F)C1 95796634 XDRXNHRVZRZROT-AREMUKBSSA-N 499.586 4.269 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95874083 SJEAFXSKFWOEOQ-GSDHBNRESA-N 460.553 4.344 0 1 JIAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccs5)CCCCN4[C@H]3CO)cc2)c1 95875795 UCYIGQFVGGCNHQ-USZFVNFHSA-N 498.670 4.037 0 1 JIAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 95899340 AGXPDRNZBVDYJK-GUAAGHCTSA-N 479.577 4.164 0 1 JIAF CCC[C@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1 96269725 DQYXONNTTYTPPD-IBGZPJMESA-N 475.471 4.444 0 1 JIAF Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)CC4CCOCC4)CC3)CC2)c2ccoc12 116880274 JTMYPGNBDACXLP-DKXQDJALSA-N 468.642 4.140 0 1 JIAF C[C@H](CCC(=O)NCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 169302304 OJVCMYFJVGLGLS-GBURMNQMSA-N 499.714 4.358 0 1 JIAF COC(=O)N1[C@@H]2CC(=O)O[C@H]3c4cc5c(cc4[C@@]1(C)[C@@]3(Br)c1ccccc12)OCO5 169335409 MCAFIJCEWHNKTQ-MBKCZMESSA-N 472.291 4.046 0 1 JIAF CCOC(=O)[C@H]1C(c2ccccc2)=NC(N)=N[C@@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 169688716 HUYGYZDWZWKSOH-UKILVPOCSA-N 485.540 4.090 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@@H](O)[C@H](C(=O)OCC)[C@@H](c1ccccc1OC)C2 169691514 VMQWUWNBYZZMLI-BYPCIHSKSA-N 490.556 4.190 0 1 JIAF Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@H]5CCC[C@@H](Cn6ccnc6)C5)cc34)ccc2n1 200851031 YAWQPIVMATULFK-UTKZUKDTSA-N 453.550 4.302 0 1 JIAF CC(=O)Nc1nc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ns1 223642169 YSPVWOQQWBYEKQ-UHFFFAOYSA-N 485.610 4.168 0 1 JIAF CCN(C(=O)O)S(=O)(=O)N[C@H]1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1 226098194 CQERMVUIWHHVTQ-INIZCTEOSA-N 488.541 4.148 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc-2[nH]1 587018573 IFFDHSKESNEPHG-UHFFFAOYSA-N 472.530 4.108 0 1 JIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c(F)c2)c1 587148060 YWOUGXZNIOGKQU-UHFFFAOYSA-N 460.509 4.495 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1cccc(OCCN4CCN(C(=O)OC(C)(C)C)CC4)c1)[C@@H](C2)C3=O 587445349 VNQNLORXNPMMOV-NVQXNPDNSA-N 494.588 4.115 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCN2CCC(N)CC2)(c2ccc(Cl)nc2)N1 587704600 JUFRVPNHOUTVPO-RCDICMHDSA-N 481.841 4.228 0 1 JIAF COc1ccc([C@@]2(CCN(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587743758 XUVYQDKNOZYSLH-RCDICMHDSA-N 451.380 4.335 0 1 JIAF COc1cc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc1OCC(=O)NC1CCCCC1 962773538 XBYSALJZRYPKQG-RDPSFJRHSA-N 490.522 4.258 0 1 JIAF CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1 1857543353 WLYZLIOEXLKFTG-UHFFFAOYSA-N 492.871 4.268 0 1 JIAF Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCO)c3)nc(N3CCOC[C@H]3c3ccccc3)c2c1 1857772149 XGGMHAKFCUIDSF-VWLOTQADSA-N 496.571 4.335 0 1 JIAF COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@@H](C(=O)O)[C@]12C 2356859769 TYJGMEXGUFXJFA-XQVUMNOGSA-N 476.610 4.425 0 1 JIAF CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)C1 4101451 BMSUXEZSTGFSIZ-FQEVSTJZSA-N 474.001 4.317 0 3 JIAF COc1cccc([C@@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)c1OC 2127947 SKMQWLXFINUXBD-SMSORMJASA-N 495.579 4.417 0 1 JIAF biogenic CC(=O)c1cccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)c1 3648368 VNJHGRJSDJIQPJ-UHFFFAOYSA-N 478.551 4.195 0 1 JIAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4048918 IVVREXZPKNBEPW-IFMALSPDSA-N 474.374 4.282 0 1 JIAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OS(=O)(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 12495981 DPVCTIYTPXYDMQ-UZVSRGJWSA-N 472.644 4.305 0 1 JIAF endogenous,in-man CCCCc1ccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)[C@@H](C)CC)cc1 15958142 DDUCALYSAOIHKI-GGISIDAXSA-N 478.637 4.373 0 1 JIAF biogenic CC[C@@]1(Cc2ccccc2)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 26487305 USNPWIDGCLWEER-AHKZPQOWSA-N 458.514 4.481 0 1 JIAF COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@@]2(CCCN[C@H]2c2ccccc2)C1 26650977 MIDMGQDYUATQRC-BUVFEPMLSA-N 459.472 4.057 0 1 JIAF CC[C@@]1(OC(=O)CCOc2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 28246462 BESRTWJWMUHNHN-LJAQVGFWSA-N 496.519 4.100 0 1 JIAF C[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12)C(=O)N(C)C 29041328 SPQOUTREGZQUFW-HNNXBMFYSA-N 473.562 4.083 0 1 JIAF O=C(NCC1(c2ccccn2)CCN(S(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1Cl 40405247 NROHLUOKBKXTIZ-UHFFFAOYSA-N 496.338 4.002 0 1 JIAF Cc1ccccc1-c1ccc(CCOc2ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc2)cc1 40915511 WLWWQFLRNKBLQM-VWLOTQADSA-N 484.489 4.049 0 1 JIAF C[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82083284 AGAXOWVULZTCOX-KRWDZBQOSA-N 483.037 4.363 0 1 JIAF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82086082 YQJDSLXPIMXNNG-HXUWFJFHSA-N 452.580 4.118 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198369 WVQMCENUQCJTOL-XJAZQAJZSA-N 458.643 4.133 0 1 JIAF COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ncccn1 84724910 BEFNKWVHMIXQNP-UHFFFAOYSA-N 463.563 4.162 0 1 JIAF COc1c(Br)cc(Br)c(CNCCCN(C)C)c1Br 103269969 SCVIHZUGJWRIHS-UHFFFAOYSA-N 459.020 4.024 0 1 JIAF C[C@H]1COCCN1c1cc(=O)c2cc(C(=O)N(C)C)cc([C@@H](C)Nc3cc(F)cc(F)c3)c2o1 116737597 VQWOCXCGQZRSOO-LSDHHAIUSA-N 471.504 4.171 0 1 JIAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ccc5ccccc5c4Br)C[C@H]3C2)n1 116825738 NLRXSLXVPWHPJU-ROUUACIJSA-N 451.368 4.218 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)nc1C 146054441 LNZAGKVUKYLBLG-KBXCAEBGSA-N 478.515 4.246 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696339 QTJOJPURCJCXBX-DNQXCXABSA-N 476.529 4.174 0 1 JIAF CCNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCOCC2)cn3C)ncc1C(F)(F)F 169704584 KJALKWHLNKGBRL-UHFFFAOYSA-N 482.894 4.288 0 1 JIAF COc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC(F)(F)C1 205036002 YSHWOGPAMQPDJF-SFHVURJKSA-N 495.505 4.412 0 1 JIAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H]1c2c(F)cccc2C[C@H]1C(=O)O 205602831 LVLHDFRFCPOKDR-QRQCRPRQSA-N 495.457 4.367 0 1 JIAF Cn1cc([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)cn1 207535080 OZPDXPIOCLPNAM-QHCPKHFHSA-N 494.958 4.266 0 1 JIAF O=C(Nc1cc(CN2CCC(C(=O)NC3CCCCC3)CC2)ccc1Cl)c1ccncn1 210621990 RLMMSOVAKTYPGK-UHFFFAOYSA-N 455.990 4.043 0 1 JIAF Cc1cc(-c2cn(CC3CNC3)c(C3CCN(c4ncnc(N)c4C(C)C)CC3)n2)ccc1F 219779088 SXNSPDSUPXINEH-UHFFFAOYSA-N 463.605 4.097 0 1 JIAF C=C(N)NCCCC(=O)N[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1 253637797 DLMJPGOLEWWFAJ-HRVSXWIJSA-N 490.692 4.052 0 1 JIAF C[C@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)O[C@H](CC1CCCCC1)C(=O)N1CCOCC1 253664832 GMITXZKKLJUEMR-NTKDMRAZSA-N 489.632 4.279 0 1 JIAF C[C@@H]1CO[C@]2(C)Oc3c4c(c5c(c3C[C@@H]12)O[C@@]1(C)OC[C@@H](C)[C@H]1C5)O[C@@]1(C)OC[C@@H](C)[C@H]1C4 253804862 HFZTVRRNBDAJIS-OJPVGXBZSA-N 456.579 4.487 0 1 JIAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 255225733 LEVWMALVAZUERI-BLUMVKPRSA-N 454.607 4.428 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2c(F)cnc(Br)c2[nH]1 586984437 NDQOZARRTDKWLU-LBPRGKRZSA-N 456.113 4.042 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(OC)c(OC)cc4[nH]3)ccc2s1 587033395 IDRWNPFEJNBSFD-UHFFFAOYSA-N 469.519 4.127 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587039235 DEZKSTDJIVSSRO-FYYLOGMGSA-N 480.615 4.319 0 1 JIAF N=c1[nH]cc2nc([C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)nc-2[nH]1 587225484 WZVFZQMQZORKAV-QHCPKHFHSA-N 462.513 4.345 0 1 JIAF CCOC(=O)C[C@H](C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)OCC 587344368 CDNZQZCDMUWFQZ-LREARKGRSA-N 458.482 4.172 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)N3C[C@@H](C)O[C@H](C)C3)c(OC)c1)CC2=O 587475412 LPJXDXURYXUCLK-OJLQRUNKSA-N 483.561 4.074 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CC[C@H]1[C@@H](C(=O)OCC)N2C(=O)OC(C)(C)C 587484812 GGBATEQBLZSPGR-DHOLIZMVSA-N 473.566 4.400 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587771692 WRWBFPADOSGMFB-KFSOKAEPSA-N 472.402 4.424 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3c(c2)CCC(=O)N3)N1 587800067 ZVFGOMUSNBFHHB-VERVWZFWSA-N 461.331 4.116 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)nc1-2 587966068 AHANFIUSHCSSRJ-JJRVBVJISA-N 452.497 4.165 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(O)n[nH]c4c3)ccn2)CC1 653721777 WCSUTCOGWPMZMS-DYLHXGEVSA-N 469.589 4.496 0 1 JIAF CN1CCN(C(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)CC1 653866581 ALFQWXZWABZKMA-UHFFFAOYSA-N 471.630 4.252 0 1 JIAF CC(C)(C)OC(=O)NCC1CCC2(CC1)N[C@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 962640651 WRBMYMFKXMKTGZ-FDTVQSNTSA-N 458.477 4.094 0 1 JIAF CC1(C)CC(=O)C(C[C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)C(=O)C1 963448237 NAMFCZXCOYIHSA-ZTOMLWHTSA-N 486.568 4.499 0 1 JIAF N[C@@H]1C[C@]2(c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)C12CCC2 963581751 ONLKVWIMMAWMLD-GJZUVCINSA-N 494.517 4.455 0 1 JIAF Cc1ccc(-c2ccc(C(=O)N[C@@H](c3nc(C)c(CCO)s3)[C@@H]3CCCCN3)[nH]2)cc1F 1772626679 SIDKVRRRTJZASD-SIKLNZKXSA-N 456.587 4.042 0 1 JIAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cccc(Cl)c2Cl)C1 1772629846 RECCLKFGDNPACP-LBPRGKRZSA-N 464.353 4.014 0 1 JIAF Cc1ccc(CCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)s2)nc1 1857539517 JYZNZGFWMZHQSU-WMZHIEFXSA-N 493.681 4.124 0 1 JIAF CCCc1c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)nnn1Cc1ccc(C(F)(F)F)cc1 1857569859 LNKSBYPLHAFDHT-AWEZNQCLSA-N 460.456 4.487 0 1 JIAF COc1ccccc1CN1c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2N(C)C(=O)[C@@H]1C 1857632501 WLLZAASODSLSOI-SFHVURJKSA-N 465.575 4.176 0 1 JIAF COc1ccc([C@@H]2C[C@H](OC(=O)C[C@H](O)c3ccc(O)cc3)C[C@@H]3CCCCN32)cc1OC 2356437432 RVRHBLSINNOLPI-MALNDZBISA-N 455.551 4.134 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc(OC)c(OC)cc2-c2c(ccc(OC)c2OC)C[C@@H]2C(=O)OC[C@H]21 2356699385 QMOKBKGBBBPRIE-XLNZFTOWSA-N 482.529 4.284 0 1 JIAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H]2CCCCC[C@H](CO)C2)OC(C)=O)ccc1O 2356776150 QUAWRHZNVIINSL-YCSHWKNNSA-N 450.572 4.166 0 1 JIAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@@H](C(=O)O)[C@]12C 2356864028 VKIGFRHFMSSVNB-RRPGWGQYSA-N 462.583 4.337 0 1 JIAF O=C(NC[C@H]1CCCO1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 866784 LFFFJPMGQIDTBH-IJEWVQPXSA-N 473.293 4.215 0 1 JIAF COc1ccccc1[C@H]1CN2C(=O)CN(CCCOC(C)C)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2128788 AECNFRQRGCYHSB-LYZGTLIUSA-N 475.589 4.023 0 1 JIAF biogenic CN(C)c1ccc(-c2nc3ccc(I)cn3c2I)cc1 13558820 PHBQCNJWYNJPAQ-UHFFFAOYSA-N 489.098 4.277 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1c[nH]c2ccccc12 20154549 XKZBYYWUXMDVKS-VSGBNLITSA-N 478.596 4.423 0 1 JIAF CCCCN1C(=O)[C@H](CC(C)(C)O)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 28817810 IRXUDUAPLGUWQS-VWLOTQADSA-N 493.648 4.102 0 1 JIAF CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(OC(F)F)nn1-c1ncccc1Cl 28956907 CVQXBTHBORPBOY-UHFFFAOYSA-N 470.263 4.096 0 1 JIAF Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12 28957636 DNLQIFRJOZJGCU-UHFFFAOYSA-N 474.952 4.148 0 1 JIAF Cc1ccc(-c2cc(CN(Cc3cccc(Br)c3)[C@@H](Cc3c[nH]cn3)C(N)=O)no2)cc1 29564314 RHOCCTRFYJKHBH-QFIPXVFZSA-N 494.393 4.234 0 1 JIAF O=C1OCC2=C1[C@H](c1cc(Br)cc(Br)c1)c1cc3c(cc1N2)OCO3 40379764 UCZHRMPZSPGWMZ-MRXNPFEDSA-N 465.097 4.309 0 1 JIAF c1cc(CN2CCN(CCN3CCOCC3)CC2)cc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1 45324280 GAVAWNILFSMCAU-UHFFFAOYSA-N 481.644 4.347 0 1 JIAF COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CC(=O)O)c2C)cc1 53297945 FUNGTOAZDDISQB-JAIQZWGSSA-N 460.490 4.404 0 1 JIAF COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(I)c1OC(C)=O 64446620 SZMOXOJWAMNYOA-UHFFFAOYSA-N 495.357 4.382 0 1 JIAF C[C@@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624795 MCVJTZAENNGXTM-QEJMFMBHSA-N 450.660 4.475 0 1 JIAF in-vitro Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)c(Cl)c3)c3ccccc23)no1 71316159 XKRSEUIGITUDAR-UHFFFAOYSA-N 461.902 4.191 0 1 JIAF CCOC(=O)N1CCN(c2nc(NCc3ccccc3Cl)c3cc(OC)c(OC)cc3n2)CC1 82132023 PQLCOKJWLHRQBD-UHFFFAOYSA-N 485.972 4.191 0 1 JIAF COC(=O)[C@H]1CCCN1C(=O)c1ccc2c(c1)NC(=O)c1ccc(-c3ccc(O)c(OC)c3)cc1N2 87612896 VJXVWHJGAWEZDL-JOCHJYFZSA-N 487.512 4.155 0 1 JIAF O=C([C@@H]1C[C@H](n2cc(C3CCCCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 95571699 RBLIZQQDPZHRGB-ZCYQVOJMSA-N 463.626 4.113 0 1 JIAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccc(F)cc2F)C1 95577918 QOAAEOYFDZIXCS-SPHVMLLUSA-N 476.527 4.483 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)CC1CCCC1 95700724 DPJKDVHRAOEIMP-RRQZXNHTSA-N 469.601 4.230 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95796202 MUOYKNCDXYOFOR-QFIPXVFZSA-N 494.567 4.167 0 1 JIAF CO[C@H]1[C@@H]([C@@H]2CC(=O)N(Cc3ccccc3)C(=O)N2CC[C@H](C)CC(C)C)O[C@@H]2OC(C)(C)O[C@H]12 98085322 SYPCCKLNGQZYBA-ZGEUUCLJSA-N 488.625 4.173 0 1 JIAF CCOC(=O)c1c(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2C)sc2c1CCC2 100705175 OGOXFKZIYNVHKN-UHFFFAOYSA-N 482.587 4.236 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)Cc2ccccc2OC)C1 104551824 GLVNJZJVINNNJE-ABEVNZDQSA-N 470.654 4.211 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)CCN[C@@H]2C1(c2ccc(Cl)cc2)CCC1 114983080 KQSHMMYBYPSYPV-QHCPKHFHSA-N 463.043 4.357 0 1 JIAF CC1=C(C(=O)N(C)C)[C@@H](c2ccccc2Br)N=C(Nc2nc3ccccc3o2)N1 139369409 AEEOBEGYCQWSRN-GOSISDBHSA-N 454.328 4.065 0 1 JIAF COc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1 204168444 ZSVPKBPPMKNPBR-UHFFFAOYSA-N 488.592 4.034 0 1 JIAF C[C@@H](NC(=O)c1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)c(F)c1)c1ccccc1 219800304 MDWNAZJBZGAPCL-YLJYHZDGSA-N 458.541 4.303 0 1 JIAF Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@H](F)C3)cc(N[C@H]3CC[C@@](C)(O)CC3)n2n1 261097056 FOHXAFIDDJBWDT-QSAFDGGLSA-N 493.562 4.441 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)c2ccccc2OCc2ccccc2)C1 299876458 FTBJQURAPGWZQG-BIGMCNFVSA-N 494.632 4.085 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(OC)c(O)c1 299877380 HDGFSYSWUMSHOG-KHEJCDJISA-N 469.534 4.340 0 1 JIAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 299880311 MBCNHJUBSGQBBQ-RVCNYPJRSA-N 461.942 4.373 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Br)ncc3[nH]2)C[C@@H]2CCCC[C@H]21 586962503 XHJXFONQTXFZSE-VHSSKADRSA-N 461.385 4.415 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4cccn5c(Br)cnc45)nc3c2)cc1 587008327 SRYORRIVBGSRIS-UHFFFAOYSA-N 498.362 4.450 0 1 JIAF Ic1cnc2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2c1 587018592 JDBZIALDUOUIGX-UHFFFAOYSA-N 476.299 4.048 0 1 JIAF Clc1ncc(I)c2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587042340 SIEHFRNTPHVTMC-VXGBXAGGSA-N 456.740 4.162 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccc(F)cc1 587171344 WHAKCRWUFTUBLH-QGZVFWFLSA-N 453.392 4.326 0 1 JIAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346411 BQXGCCSEGLEIPD-AOYPEHQESA-N 466.461 4.366 0 1 JIAF CN(C)S(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587369953 SAIPTLRKBVZFJC-UPVQGACJSA-N 455.507 4.056 0 1 JIAF COC(=O)C[C@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587513850 LICWSXWOURJWGU-QYBDOPJKSA-N 457.567 4.480 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1O 587536805 WRHDDEZRMOEIRB-SXOMAYOGSA-N 474.465 4.108 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCC3(CC2)OCCO3)cc1 587599104 ZQIURUXFZVCOMZ-ZEQKJWHPSA-N 459.498 4.438 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3c(C)nc4ccccn34)c(=O)c3ccccc23)c(O)c1 587667656 OQMJLUJLMSUSBQ-UHFFFAOYSA-N 467.529 4.260 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2C(=O)CCC2=O)(c2ccccc2Cl)N1 587694283 GQQFSFBZJJKYDV-GTJPDFRWSA-N 465.750 4.168 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2CCO[C@H](c3ccc(C(F)(F)F)cc3F)C2)n1C 653780527 YMRDVYNNWZFRFP-KRWDZBQOSA-N 485.507 4.492 0 1 JIAF COc1cccc([C@]2(c3ccccc3C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)n1 963142047 KLZGFVDRVVPVAI-AVRWGWEMSA-N 481.574 4.393 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@@H]1C(F)F 1772581775 NTJUSWRVFLTWST-QGZVFWFLSA-N 452.383 4.120 0 1 JIAF CCCCN1CCN(c2ccc(S(=O)(=O)Nc3cccc(I)c3)cc2)C1=O 1857768117 RZVFUIASYLAKCG-UHFFFAOYSA-N 499.374 4.134 0 1 JIAF O=C(O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCCN3Cc3ccc(F)cc3)cc2)cc1 1911573053 QMNNOJRLARIGCN-RUZDIDTESA-N 462.521 4.384 0 1 JIAF CC(C)(O)[C@@H](O)CC[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356724857 BJFBYBQLDPYWNJ-UNDCESAOSA-N 492.741 4.420 0 1 JIAF CN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1ccc(Cl)cc1 20104068 HBTUQKNEHKJUCA-UHFFFAOYSA-N 458.953 4.281 0 3 JIAF CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N5CCN(C)CC5)cc4)cn23)c1 61904987 AYRCUWMQATXMRB-UHFFFAOYSA-N 453.546 4.191 0 3 JIAF CC1(C)CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)CC(C)(C)N1 13796226 BQIDHEMJYXFNBW-UHFFFAOYSA-N 474.005 4.383 0 1 JIAF CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1csc(-c2cccs2)c1 27195684 JCPOWASHTHZWMK-UHFFFAOYSA-N 468.556 4.014 0 1 JIAF C=Cc1cnc2c(c1)CCc1cc(C)cc(OC)c1[C@H]2C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1 29551406 XCDDGFBYFVYUQD-GDLZYMKVSA-N 483.612 4.387 0 1 JIAF O=C1NC(=O)c2c1c(-c1ccccc1I)cc1[nH]c3ccc(O)cc3c21 34804191 YLQOGRZRINGNRI-UHFFFAOYSA-N 454.223 4.182 0 1 JIAF COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(OC)c4)CC3)CC2)c1 35833901 IMWNCWRNMUKPGO-UHFFFAOYSA-N 466.670 4.208 0 1 JIAF in-vivo CCCN(C[C@H]1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 40420352 UFSULTLEIKMZQU-DOTOQJQBSA-N 453.533 4.366 0 1 JIAF CCOC(=O)C[C@@H]1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C 40899235 DNCXGWCKTFMSJI-ROUUACIJSA-N 465.554 4.184 0 1 JIAF CN(C)C12C[C@H](c3ccccc3)C([C@@H](c3ccccc3)C1)[C@H](OC(=O)CCN1CCC(O)CC1)C2 40918739 BSRAWBYCTCKUOT-MUJUVEFKSA-N 476.661 4.427 0 1 JIAF CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4ccccc4Cl)ncn3)cc2)CC1 53274910 YBDXBHLSQIYFMW-UHFFFAOYSA-N 451.962 4.294 0 1 JIAF CCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 58635405 XRCCVNITYUHQDQ-YADHBBJMSA-N 462.999 4.412 0 1 JIAF CCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1 64426602 JKGLOQMGRYHQGG-SFHVURJKSA-N 456.550 4.330 0 1 JIAF COc1ccc2c(c1)C[C@H](c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2 66097302 JEXVNHNEIQQZLW-SFHVURJKSA-N 461.591 4.401 0 1 JIAF Cc1cn2cc(CC(=O)N3CCC4(CC3)CN([C@@H]3CCc5cc(-c6ncccn6)ccc53)C4)nc2s1 72317085 KMTPPHHBYJEXPO-XMMPIXPASA-N 498.656 4.316 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)OCCc2ccccn2)C(C)C)cs1 82070422 QJNDQSWZFLUUHD-OAQYLSRUSA-N 453.564 4.144 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)NCc3ccco3)cs2)c1 82075324 LEXMZHRIKSFGSW-JOCHJYFZSA-N 491.569 4.078 0 1 JIAF CCN(C)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(F)cc1 82141579 WQSZVBFMODZTRJ-UHFFFAOYSA-N 452.530 4.071 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82198182 NWSUTGGTLAPTAZ-BECWTDFISA-N 480.649 4.206 0 1 JIAF CSCCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 82220604 PJEFMYGSMJQOMA-LEWJYISDSA-N 458.624 4.246 0 1 JIAF N[C@H]1CN(c2ccc(-n3ccnc(CCCc4ccccc4)c3=O)cn2)C[C@@H]1c1cc(F)ccc1F 84604616 RBJAAKXWHHDSML-NOZRDPDXSA-N 487.554 4.012 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C 95687838 OEGTZHWOVDDVPR-XMERXJNXSA-N 479.621 4.041 0 1 JIAF CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95872676 RFSXMDVZFWHRJB-RYBWSMFQSA-N 495.664 4.397 0 1 JIAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(C(C)C)c3)O[C@@H]1CO2 95892175 URHJDYUMJVIOCF-NMVJMZGASA-N 479.577 4.178 0 1 JIAF Cc1cc2c(NC3=NCC4=C3CN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)C4(C)C)ncnc2s1 96172468 YEQFHQMVSUCNRB-OXJNMPFZSA-N 458.591 4.480 0 1 JIAF COc1ccc(C2=NN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)c(OC)c1 103211411 NXNWKTFITYRQQB-OAQYLSRUSA-N 499.976 4.259 0 1 JIAF COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2ccccc12 103233107 KQEFWOPYRIREIY-IBGZPJMESA-N 488.544 4.334 0 1 JIAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3O[C@@H](C)C(F)(F)F)c12 118819019 BSQFGMQKQPWJJG-ZDUSSCGKSA-N 482.532 4.149 0 1 JIAF Cc1[nH]c2c(c1Cc1ccccc1)C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 136122883 PTRLFMOZDQWPIS-DNEFNOKRSA-N 468.597 4.319 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2F)CC1 141071033 QHDMAJLOOMYSQM-INIZCTEOSA-N 479.833 4.411 0 1 JIAF CCNC(=O)NCCCC/C=C\CCCCCCCCCC(=O)OCCOCCOCCO 141515845 FXKCRQFVQJILNL-CLFYSBASSA-N 472.667 4.112 0 1 JIAF CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)cc1 147104635 UAIRELYYNQRVKN-UHFFFAOYSA-N 477.590 4.018 0 1 JIAF NC(=O)c1c(Nc2ccc(C3CCNCC3)cc2Cl)nc(Cc2ccccc2Cl)n2cnnc12 200873228 GNGLEILQFZSJBW-UHFFFAOYSA-N 496.402 4.331 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)C[C@@H]1OCCc2ccccc21 206925319 HVCCXEFLFXNTQO-URXFXBBRSA-N 498.988 4.438 0 1 JIAF CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3cccc(F)c3)c12 208129984 RYEBSTXQSOCRQB-SFHVURJKSA-N 491.914 4.093 0 1 JIAF COC[C@@H]1C[C@H](OC)[C@@H](O)CCC=C(C)C=C[C@@H](O)[C@H](C)C=C(C)C=C(C)C=C(C)C(=O)O1 253694602 BHOYTVJWMGSIJL-PKSHOOMXSA-N 462.627 4.443 0 1 JIAF CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1N 255281028 XNPZZOKPHOMJPJ-FNJQBEISSA-N 477.686 4.212 0 1 JIAF COc1ccccc1C1=NN(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H](c2ccc3c(c2)OCO3)C1 299852464 SKYDPQOMAUYNQA-HXUWFJFHSA-N 490.512 4.441 0 1 JIAF COC(=O)C[C@H]1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1C(=O)c1ccc(Cl)cc1 299864454 RGZFQBPGQAIPEO-FQEVSTJZSA-N 474.900 4.431 0 1 JIAF COc1ccccc1N1CCN(CCCCN2C(=O)N[C@@]3(CCCC[C@H]3c3ccccc3)C2=O)CC1 474609326 PJVKIZKDVPRLST-PWUYWRBVSA-N 490.648 4.246 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(Br)ncc3[nH]2)c1 586928750 JMINYUYYEHIMRI-UHFFFAOYSA-N 492.443 4.408 0 1 JIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)ccc1Cl 586963529 MBZSAKJXKCVHIY-GOSISDBHSA-N 455.931 4.071 0 1 JIAF CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)OCC)c2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099288 XYHORFLBAMUKBF-LAUBAEHRSA-N 457.482 4.021 0 1 JIAF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2c(O)nc(N)nc2[nH]1 587199379 DFLSKHZZRVSWRB-IBGZPJMESA-N 490.564 4.370 0 1 JIAF CCOC(=O)[C@@]1(c2cc(F)ccc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340183 XBGQXJCPJHOVRA-DHLKQENFSA-N 454.425 4.497 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1(C)C 587341324 WBULEXFIIBSXRC-AJFLCOCNSA-N 499.535 4.448 0 1 JIAF COC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587513832 LICWSXWOURJWGU-DWXRJYCRSA-N 457.567 4.480 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587599078 ZEYKLENKOLBNKJ-NHZRIVAWSA-N 483.517 4.055 0 1 JIAF COC(=O)[C@@]1(Cc2c(C)[nH]c3ccc(F)c(Cl)c23)CN(C(=O)OC(C)(C)C)CCC1=O 587631725 JUZLXSSOXQGEGU-QFIPXVFZSA-N 452.910 4.181 0 1 JIAF O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)n1ncc2ccc(Cl)cc2c1=O 587654847 OJMADTVGMRWPEN-UHFFFAOYSA-N 474.325 4.193 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(COc3ccccc3C(N)=O)o2)N1 587746567 HDQBLAOUMBMOSA-QKVFXAPYSA-N 459.315 4.483 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587761580 QCQZZFYRYWZXIZ-WIRVKHDMSA-N 461.375 4.407 0 1 JIAF COc1cc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC 587805873 HZOPOOWGXSHHGD-YTEVENLXSA-N 482.346 4.257 0 1 JIAF C[C@H](c1cccc(C(F)(F)F)c1)n1cnc(-n2ccc(NC(=O)c3cscn3)cc2=O)c1 653818659 TUCJNZYZDMDZBW-CYBMUJFWSA-N 459.453 4.371 0 1 JIAF CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)[C@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N12 962668353 OCJXYOFKEOVOLX-ATRCONBKSA-N 458.558 4.286 0 1 JIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@]1([C@@H]3[C@@H]4[C@@H]5C[C@H]6[C@H]4C[C@H]3[C@@H]6[C@H]51)N2C(=O)OC(C)(C)C 962701168 BSVBLHOATRCFPY-ZHDPTORVSA-N 465.565 4.450 0 1 JIAF COc1ccc([C@]2(c3ccc(C)cn3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(OC)c1 962715913 PRWAPLQIWNUINI-YKSBVNFPSA-N 490.453 4.456 0 1 JIAF CCN1C(=O)[C@H](c2cc(O)n[nH]2)[C@@]2(c3ccccc31)c1cccc(F)c1CCN2[C@H]1CCSC1 962718166 XQWCPHAGTQSEIN-DTNWAODDSA-N 478.593 4.012 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2C2(CCN(c3ncnc4sccc34)CC2)N1 963172036 CHOVNGKNBADJDE-CQSZACIVSA-N 482.915 4.458 0 1 JIAF N[C@H]1C[C@@]2(c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)C12CCC2 963581748 ONLKVWIMMAWMLD-BKMJKUGQSA-N 494.517 4.455 0 1 JIAF Cn1c(=O)n([C@@H]2CCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3ncc21 1772627630 DAFNHYUSSJGHDH-JOCHJYFZSA-N 487.604 4.166 0 1 JIAF Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)c2ccc(Cl)cc2)cc1 1857563163 PZCWEALEJFEJPD-UHFFFAOYSA-N 472.994 4.108 0 1 JIAF Fc1cc(F)cc(N=c2[nH]c(-c3nc(F)ccc3F)nc(=NC3CCC(F)(F)CC3)[nH]2)c1 1857774447 KQPYGTOTVLIIEB-UHFFFAOYSA-N 454.378 4.067 0 1 JIAF CC(C=CC=C(C)[C@H](O)[C@H](C)[C@H](O)C[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)O)=Cc1coc(C)n1 2356381996 JCFFOKMRQOWECW-BYCHRKISSA-N 459.583 4.221 0 1 JIAF COC(=O)C[C@H]1[C@]2(C)[C@@H](O)CC[C@@]3(C)CO[C@@H]([C@H]4O[C@H]5C[C@@H](c6ccco6)C(C)=C5[C@]41C)[C@@H]23 2356414339 JHLMVSCVZOQCKM-FWYFQWQGSA-N 456.579 4.232 0 1 JIAF COc1ccc(C=CC(=O)Nc2ccc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)cc2)cc1OC 2356453425 YDMXEXBMDNXHJE-VWNXMTODSA-N 477.605 4.350 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2C[C@]3(OC2(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@H](OC(=O)C=Cc2ccccc2)[C@@]13C 2356733304 NHCPGNIHWLCSCD-TVDHGRLFSA-N 484.589 4.479 0 1 JIAF CCOC(=O)[C@H]1CCCCN1C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1 11909833 QYCYIDKETFAJMO-OAQYLSRUSA-N 479.606 4.443 0 1 JIAF COc1ccccc1CNC(=S)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1 13780792 RVFVJIRFYXKKNY-HSZRJFAPSA-N 459.615 4.440 0 1 JIAF COc1cccc(CC(=O)N2CCc3nc(COc4ccccc4)c4c(c3C2)CO[C@@H](C)C4)c1 13817499 BKNFMGKHNSJUMZ-IBGZPJMESA-N 458.558 4.258 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N23)cc1 16031307 LFQRWJOYARGBRD-GJZUVCINSA-N 481.508 4.431 0 1 JIAF biogenic COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 22925289 LSHMOEOLVFEUHJ-UHFFFAOYSA-N 459.953 4.191 0 1 JIAF Oc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H](c4ccc(Br)cc4)C[C@H]4[C@@H](C2)N(C2CC2)CC[C@]314 26832437 FXHHREDNDXXDGL-SSFYISIOSA-N 468.391 4.111 0 1 JIAF COc1ccc(C(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 27628036 VOJNYWBBPTWSTR-UHFFFAOYSA-N 496.055 4.137 0 1 JIAF C[C@@]12CC[C@@H]3[C@](C)(COC=O)[C@H](OC(=O)c4ccccc4)CC[C@@]3(C)[C@H]1C[C@H](C1=CCOC1=O)O2 28956169 BUHNHFSWGCFHEM-JAKBEHPBSA-N 482.573 4.248 0 1 JIAF C[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)N[C@H](C)CCCCNC(=O)OC(C)(C)C 31905208 WNFRXUVKTJASSL-HDICACEKSA-N 458.644 4.453 0 1 JIAF COc1cc(C2=NN(C(=O)COc3ccc4ccccc4c3)[C@H]3CCC[C@H]23)c(C)cc1OCC(=O)O 35003033 UQXDCNULPIABNZ-GMAHTHKFSA-N 488.540 4.414 0 1 JIAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2[nH]1 40894583 OBDRJPIPOOAEED-DEOSSOPVSA-N 466.497 4.327 0 1 JIAF O=c1n(-c2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 66252530 YPAADIPEHKVUEJ-UHFFFAOYSA-N 464.529 4.224 0 1 JIAF CCc1nc(C(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cs1 82069822 NVWZIKMQDHAVFI-UHFFFAOYSA-N 462.619 4.030 0 1 JIAF CCCCOCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82088115 DLVOCORROGEKKW-DEOSSOPVSA-N 480.561 4.325 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccccc1 82133013 OZUAJZXEJSRWQC-NHCUHLMSSA-N 454.615 4.141 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1cc(OC)c(OC)c(OC)c1 82144181 PXOKUBZYUBKZBF-AWEZNQCLSA-N 454.527 4.211 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C 95661486 BPHAQERUQOHSPG-MPCDZSKCSA-N 459.631 4.031 0 1 JIAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)CC1CCCC1 95699380 WSZNVWRQIODTEG-WZOHSFFVSA-N 476.683 4.145 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CCCC2)O3)c1 95731051 IDUFABHFDSGNRC-GOHWNWGWSA-N 481.637 4.099 0 1 JIAF CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3cccc(C(=O)O)c3)cc2C(=O)O)c1 96917966 MZKNXFPQVMCLBI-UHFFFAOYSA-N 496.541 4.033 0 1 JIAF O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@H]2C5 100861979 LEZJEUHTDDKUOY-VXVBPBAZSA-N 489.015 4.311 0 1 JIAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3F)ccc2[nH]1 141167827 YKIGCHLVTYJFLY-DLUDVSRJSA-N 460.465 4.291 0 1 JIAF COc1nc(-c2nc(N(C)c3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1 142157895 LFNYDYHSALHHHD-UHFFFAOYSA-N 461.423 4.306 0 1 JIAF COc1ccc([C@@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl 148412256 DHOZKKHZCBDGEK-AOMKIAJQSA-N 460.003 4.196 0 1 JIAF COc1cc(OC)c([C@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccc(Br)cc2)[nH]n1 169339762 GVKFWTGEEUSASP-MAUKXSAKSA-N 488.382 4.009 0 1 JIAF CCCCOc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2nnc(C)s2)c1 169689022 HWYZMJIXAKCHEE-RBUKOAKNSA-N 453.520 4.083 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695741 XDZLGYYPNGLJMM-JWQCQUIFSA-N 476.529 4.255 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3cccnc3OCCCO)cc2)s1 169696665 RJVOTTGHTVIXTC-DHIUTWEWSA-N 492.597 4.378 0 1 JIAF Cc1nc2ccc(Nc3ncc(NC(=O)C(C)(C)O)c(=O)n3Cc3ccc(Cl)cc3)cc2s1 204092446 JSHDWRXELILDKN-UHFFFAOYSA-N 483.981 4.316 0 1 JIAF Cn1cc(-c2ccc(OC(F)(F)F)cc2)c2ccc(S(=O)(=O)Nc3ncns3)cc21 205423864 XWDDHCBFYSTTPD-UHFFFAOYSA-N 454.455 4.396 0 1 JIAF CCCN(C)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1 206317145 MAPVPFDRQHBDES-WUFINQPMSA-N 492.708 4.170 0 1 JIAF CC(C)(CN1C(=O)N(Cc2ccc(Cl)cc2)C(Nc2cccc(C(F)(F)F)n2)=C[C@@H]1O)C(=O)O 221181582 WPEJNWNXLLGQQP-SFHVURJKSA-N 498.889 4.374 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)cc2C(F)(F)F)no1 226100145 UXGRUBLQGMQKGE-RBZYPMLTSA-N 498.849 4.078 0 1 JIAF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC(OC)OC)c3O)O2)ccc1O 238789118 LIQVLGJAXCTOFK-IVVXPXLASA-N 458.507 4.406 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@]12C 261091151 DNPFVBRWZDPKJF-ICAUUSNISA-N 499.696 4.066 0 1 JIAF CCOC(=O)C1=C(Nc2ccc(Cl)cc2)C(=O)N(c2ccc(Cl)cc2)[C@@H]1C(=O)OCC 299828702 SBYJKMAVSHOCSZ-IBGZPJMESA-N 463.317 4.201 0 1 JIAF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 299873145 UWGRWFCLGQWKPR-MGNVREJZSA-N 478.576 4.326 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299875694 DIGAFCZDKITFLP-INDLBYCLSA-N 492.660 4.329 0 1 JIAF CN(CCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1)c1ccccc1 299880614 MOOKTTWUIXCYCW-RPWUZVMVSA-N 467.610 4.102 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299886109 WPFZZAUDBGXWOO-QIDLSXJSSA-N 488.584 4.296 0 1 JIAF COc1ccc([C@H](C)Oc2ccc(Cn3cnc4cc(-c5cnn(C)c5)cnc43)cc2OC)cn1 473159202 QXQMNBCLKYICGU-KRWDZBQOSA-N 470.533 4.432 0 1 JIAF Cc1ccc(NC(=O)CSCCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 586971097 UCEUTVKLYCDEPZ-UHFFFAOYSA-N 457.499 4.079 0 1 JIAF Cc1c(I)cnn1[C@@H](C)c1nc2c(Br)cnc(Cl)c2[nH]1 587183090 VKBPDTTVGDRMMU-LURJTMIESA-N 466.508 4.093 0 1 JIAF CCOC(=O)[C@@]1(c2nc3ccccc3n2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342312 MUWZJXCZNFOJOF-ATIYNZHBSA-N 460.461 4.236 0 1 JIAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CCC3=Cc4nc5nc(O)nc(O)c5cc4C[C@@]3(C)[C@H]21 587560735 FGIOXORVGPOGHH-RNRJIPGOSA-N 491.588 4.365 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587759867 HUPAVIDGAXMDSH-KFCXZAFISA-N 461.375 4.013 0 1 JIAF CCN(CC)CCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587769912 PATKKGGINZNPSX-WNSKOXEYSA-N 460.391 4.054 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587840131 JPWYGZZVWHLIAE-OAHLLOKOSA-N 467.404 4.111 0 1 JIAF Cn1cc(-c2ccc3c(OCCn4c(=O)oc5cc(-c6cnn(C)c6)ccc54)ccnc3c2)cn1 653747394 DNXABYXRZUUHAX-UHFFFAOYSA-N 466.501 4.023 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cccc(-c3ccc(S(C)(=O)=O)cc3)n1)N(C)[C@@H](C)C2 962620694 ACDMRMFOVYPZJK-LMKMVOKYSA-N 452.576 4.135 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CC=C(c4ccc(OC(F)(F)F)cc4)CC3)n2)c1 1772600650 PUACDRLCLCRRPW-UHFFFAOYSA-N 470.455 4.167 0 1 JIAF CC(C)[C@@H](CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)O 2356579891 HEGAQIZAKRFNGS-QYBGUECCSA-N 494.713 4.226 0 1 JIAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)Nc3ccccc3)c3nc(NC(=O)C4CCC4)sc3C[C@@H]12 2356619508 IWMHBOGKQVZTTB-VDZBPIOASA-N 497.661 4.326 0 1 JIAF CCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H]3CC[C@@H]4C(=CC[C@@H]4c4ccoc4)[C@@H]3[C@H](O)[C@@H]3OC[C@@]1(C)[C@@H]32 2356737253 GQMNNLWLLADUIS-KKQZSOQKSA-N 484.589 4.005 0 1 JIAF COc1ccc([C@H]2[C@H](C(=O)N3CCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 4110939 QAICVUGPWYZAJL-BWKNWUBXSA-N 482.577 4.218 0 3 JIAF CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)N(Cc2ccccc2Cl)C(=O)COC3)c1 205210954 VLLYLXPBGNARBN-UHFFFAOYSA-N 456.951 4.442 0 3 JIAF CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 765497 DPCPZPXEILXAQU-QFIPXVFZSA-N 484.641 4.005 0 1 JIAF COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1OC 4207564 DPAYJKQNLNJELZ-UYAOXDASSA-N 481.774 4.356 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H]1c1c[nH]c2ccccc12 9559690 MGBNJFUMOLPXTL-JWQCQUIFSA-N 453.498 4.124 0 1 JIAF Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1C 13779043 HSMFYEJVQNFBSX-AHKZPQOWSA-N 455.602 4.070 0 1 JIAF COc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 13835841 WHFTUKDGFGFLCG-RLWLMLJZSA-N 458.549 4.099 0 1 JIAF O=C1CCc2c(F)ccc(OC[C@H](O)CN3CCC4(CC3)OCc3c4ccc4ccccc34)c21 26961319 ZAPJYPXIPRXXNB-LJQANCHMSA-N 461.533 4.369 0 1 JIAF CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1 29038309 QIRHCOZASCMKEL-UHFFFAOYSA-N 453.593 4.046 0 1 JIAF O=C(N[C@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1cccnc1 29038758 GFQPGTMHAHWZHS-VWLOTQADSA-N 483.641 4.473 0 1 JIAF O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1 35873451 JWWBRTLPEUWQCU-OQECSOMKSA-N 494.586 4.333 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3C[C@H]4C=C[C@@H]3C4)cc2)cc1 38156541 QRYNIQQRBVXXSN-CDXJDZJCSA-N 461.591 4.003 0 1 JIAF O=c1ccn([C@@H]2C[C@@H](F)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 58550737 GJNIPWYJQUGERM-USZFVNFHSA-N 472.516 4.171 0 1 JIAF COc1c([C@H]2C[C@H]2c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C 59185702 HEKAVWSAFBOGOD-OALUTQOASA-N 485.606 4.082 0 1 JIAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)NC4CCN(Cc5ccccc5)CC4)C3)co2)cc1 82069468 AEZGEAXBADTONZ-DEOSSOPVSA-N 486.616 4.283 0 1 JIAF CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)cc1 82197638 ZMZFJRJTYPCPSO-IZZNHLLZSA-N 490.600 4.270 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82207320 JPJWJYPEKJPWOX-SEJNWICKSA-N 456.627 4.029 0 1 JIAF O=C(CN1C[C@H](OCc2ccccc2)C[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 95535280 WHYJOUJEZBOXCH-IBVKSMDESA-N 457.526 4.086 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H](C)NC[C@@H]1C 95687636 SPDOCRXYVWWQQN-WJONJSRFSA-N 474.989 4.078 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95877656 WGFSSUBSELEMFC-RVSNTGDXSA-N 456.514 4.170 0 1 JIAF CC[C@]1(C)C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F 96272650 RJCQITTXWSWFFO-OAQYLSRUSA-N 462.451 4.372 0 1 JIAF O=C(NC(=O)N(SN1CCOCC1)c1ccc(OC(F)(F)F)cc1)c1c(F)cccc1F 103200763 NHIUFYVZXJUKNR-UHFFFAOYSA-N 477.411 4.115 0 1 JIAF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(O)c3ccccc3C1=N2 103640312 QCGJUBKDSDWJKB-JOCHJYFZSA-N 477.520 4.212 0 1 JIAF CN(Cc1cccc([C@H](CN)C2(c3ccc(Cl)cc3)CCC2)c1)S(=O)(=O)c1cnn(C)c1 114736230 XBVOZHLSEUNVSM-QHCPKHFHSA-N 473.042 4.058 0 1 JIAF CC[C@H](C)Cn1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc(-n2cccn2)c1=O 138956733 GXKJMYDUHWNBLY-HNNXBMFYSA-N 479.959 4.404 0 1 JIAF NS(=O)(=O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 142029020 DAQGFKSVBQIZHR-UHFFFAOYSA-N 473.359 4.234 0 1 JIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)cn(C)c1=O 220463402 MILCLACBBNYLMZ-UHFFFAOYSA-N 471.479 4.468 0 1 JIAF Cc1cc(C2CC2)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 220780568 UAIJSSSTLVLLCU-UHFFFAOYSA-N 465.601 4.404 0 1 JIAF C/C(=C\c1coc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 253667804 RINOSSPYIGLHTK-LVFDDYOBSA-N 461.599 4.408 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(F)cc(Br)c4[nH]3)c2)o1 586923798 WBALHUIEIQBSEJ-UHFFFAOYSA-N 465.304 4.051 0 1 JIAF COC(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956373 IPMOJYGDZXUTTN-UHFFFAOYSA-N 467.934 4.421 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(S(=O)(=O)CC)cc3[nH]2)c1 587048944 DHWVAVHWWGEXAL-KHPPLWFESA-N 474.970 4.400 0 1 JIAF C[C@]1(COc2ccccc2OCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351278 TYROUEGBCRXBPV-ILBGXUMGSA-N 452.434 4.191 0 1 JIAF CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587534367 ZQRNTKRUNGGOPC-SANMLTNESA-N 470.587 4.395 0 1 JIAF CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581745 MFNQANZBWHWQRL-SQJMNOBHSA-N 456.454 4.458 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(C(=O)c3cccnc3Cl)CC2)N1 587703774 HJZKIXXDQOKJLZ-GFCCVEGCSA-N 452.755 4.302 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CN(C(=O)OCc2ccccc2)CCO1 587863063 BSWHBQKTEGFIBO-HXUWFJFHSA-N 489.450 4.255 0 1 JIAF CCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccc(Br)cc1 621485701 GPJSMSZAPIZKRF-LSDHHAIUSA-N 486.193 4.453 0 1 JIAF O=C1c2ccccc2C(=O)N1[C@H]1CC[C@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962950729 HWLKNNQWLJCPAK-SSOJOUAXSA-N 470.491 4.401 0 1 JIAF COc1ccccc1[C@]1(C[C@@H]2CCC[C@H]2C(=O)O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979546 STGHOXGJFJQXDR-UZAHYCABSA-N 479.907 4.360 0 1 JIAF COc1ccc(NCC[C@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963548108 FCRMIVAMVSXJSF-BKMJKUGQSA-N 450.510 4.193 0 1 JIAF CC(C)CC[C@@]1(c2ccccc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963687626 PDLGEMYKBDRGBA-FEVNIDIWSA-N 486.612 4.480 0 1 JIAF CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)c(OCC(=O)O)c3)CC2)cc1 1772592334 BBDLETDDOUTUHC-UHFFFAOYSA-N 467.971 4.159 0 1 JIAF CN[C@@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cc(Cl)ccn2)n1 1772629370 GWGWLYLMQXOREL-HNNXBMFYSA-N 474.952 4.452 0 1 JIAF CC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 1772637193 DDNVWEKTURXUTM-RVHYNSKXSA-N 482.433 4.369 0 1 JIAF COc1cc(OC)c(-c2cn3cnc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl 1857578390 CUDUREOEDBWBGD-AWEZNQCLSA-N 473.961 4.170 0 1 JIAF C[C@H](Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1 1857591433 MERVXKCDPWAYRT-HNNXBMFYSA-N 462.437 4.006 0 1 JIAF CC1(C)CC(=O)[C@]2(C)C[C@H](O)[C@]3(C)C(=C2C1)C=C[C@H]1[C@]3(C)[C@@H](O)C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]21C 2356792156 JKCYUXGTNPNNTD-HQOQJIQKSA-N 486.693 4.182 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 760326 XKWJPWVZICMUHD-GMAHTHKFSA-N 465.594 4.381 0 1 JIAF CN1CCC[C@@H]1CCNC(=O)OC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 6199158 LCGHSPJRPTUKNI-NHCUHLMSSA-N 492.041 4.061 0 1 JIAF CC(C)(CN)CNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28332053 NCYWJRPNVXVRTI-HSZRJFAPSA-N 467.610 4.201 0 1 JIAF O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 29125593 WFSZDEFUOITGQZ-UHFFFAOYSA-N 469.434 4.130 0 1 JIAF Cc1ccc2nc(OC(C)C)c(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c(=O)n2c1 29553074 BVIWHTOPFDFFHS-UHFFFAOYSA-N 452.518 4.228 0 1 JIAF Cc1cc(Nc2cc(C3CC3)n[nH]2)nc(Nc2ccc(CCC(=O)NCCN3CCCCC3)cc2)n1 34632001 LXCYGCRLFIAUTE-UHFFFAOYSA-N 488.640 4.407 0 1 JIAF NC[C@@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 40407850 FLJNUPIJNHQZPV-CQSZACIVSA-N 455.381 4.354 0 1 JIAF O=C(O)C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cccc1Cl)C(=O)O 40892108 BWTSVKZIQSCLAT-KRWDZBQOSA-N 490.299 4.448 0 1 JIAF CCCc1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1 40918183 NTULPRZNRSWBQY-UHFFFAOYSA-N 498.612 4.467 0 1 JIAF CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)c2ccccc2C)s1 49882041 BXQQKGICZWOYKB-RQZHXJHFSA-N 481.585 4.452 0 1 JIAF CC(C)[C@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206846 GYEVPMYKCOCVMU-GOSISDBHSA-N 473.360 4.068 0 1 JIAF Cc1cnc(Nc2cccc3c2CCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 89469356 AMVPTIUVISUSIV-XMMPIXPASA-N 453.546 4.476 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 95679468 SHLMCYSCOREIGE-LZJCXSABSA-N 497.611 4.180 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95681003 JPNIXWGMFZUKBH-LJKQEARRSA-N 497.611 4.180 0 1 JIAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@@H]2N1C(=O)CC 100143108 HNSAWDAWFZSFQJ-JSRQLRSBSA-N 497.595 4.087 0 1 JIAF Cc1ccc2c(c1)[C@@H]1C[C@@](C)(O2)N(c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)C(=O)N1 101380588 BNUPADFFDNFTRH-NEKDWFFYSA-N 483.572 4.122 0 1 JIAF COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1C 103254093 PNZOHAXUSBHIDQ-UHFFFAOYSA-N 456.502 4.064 0 1 JIAF O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1 114599775 MDQMLURYMYEWDH-UHFFFAOYSA-N 472.661 4.002 0 1 JIAF O=C(Nc1ccccc1OC(F)(F)F)Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O 115478917 UDEAWUIUSZJSEN-UHFFFAOYSA-N 493.891 4.114 0 1 JIAF COc1ccc([C@@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cn1 117514463 UZXRIGHUQQJWQM-CQSZACIVSA-N 485.466 4.314 0 1 JIAF O=C(CN1CCC(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311806 MNJZUIGMIQIFAV-UHFFFAOYSA-N 463.966 4.260 0 1 JIAF CC[C@]1(c2cc(NCc3nn(C(F)F)cc3Cl)ccc2F)N=C(N)COCC1(F)F 169702883 NUVPFLZJJVXOTE-QGZVFWFLSA-N 451.827 4.311 0 1 JIAF C[C@H]1CN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)C[C@@H](C)N1 204974622 OJMCEDPZTBVMKX-IYBDPMFKSA-N 488.596 4.155 0 1 JIAF COCCc1nc(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)c(C)cc2C2CCC2)n[nH]1 219067996 XZDPVDHDUQKSJI-UHFFFAOYSA-N 455.562 4.348 0 1 JIAF O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CO)c(-c2ccnc(N3CCOCC3)c2)c1 220735879 KHLFEDBCFCMGBK-UHFFFAOYSA-N 457.452 4.349 0 1 JIAF COCCN[C@H]1CC[C@H](Nc2cc(-c3cncc(N(C)CC4CCOCC4)n3)c(Cl)cn2)CC1 261163273 RGKFLIJUPNFNSK-MXVIHJGJSA-N 489.064 4.014 0 1 JIAF C[C@@H](N1Cc2sc(-c3ccccc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 473085991 ZQPNGNUNLIZIEK-OYLFLEFRSA-N 466.513 4.217 0 1 JIAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@@H](C(=O)c2cccs2)S3)cc(OC)c1OC 473169295 NABJQBRXVYFMSG-XLIONFOSSA-N 484.559 4.267 0 1 JIAF CC[C@@]1(C)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 586885944 AOHZFBYKKVMFFE-KOSHJBKYSA-N 465.579 4.065 0 1 JIAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)[C@H](C)O)cc1 586933983 AIGCRKIXHMKHGA-RCDICMHDSA-N 494.598 4.249 0 1 JIAF Cc1c(Br)cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1C 586945388 HIXVMLSWJYPSCX-OAHLLOKOSA-N 464.385 4.067 0 1 JIAF O=C1CCc2cc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4S(=O)(=O)c4ccccc4)[nH]c3cc2N1 586962495 XGZLGMKLXWOCRH-SSKFGXFMSA-N 450.564 4.142 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3Cc4cc(F)ccc4O3)nc1-2 587174114 MQYZUONNNXXXLD-IBGZPJMESA-N 496.481 4.301 0 1 JIAF C[C@]1(c2ccc(NC(=O)/C=C\C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337426 PFGSQVRIFWVJGI-VRICRGBQSA-N 461.445 4.385 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(C(I)=COc4ccc(F)cc41)[C@@H](C2)C3=O 587427708 KVHRCPFZVVPCRT-ORAYPTAESA-N 450.203 4.146 0 1 JIAF COC(=O)[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541778 VGYQWYZQSICCDC-GCJKJVERSA-N 455.260 4.185 0 1 JIAF COC(=O)Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1NC(=O)OCc1ccccc1 587622734 FRWCBWKLBLKPSS-UHFFFAOYSA-N 457.284 4.271 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C/C(=O)n1nc(-c3ccc(F)cc3)c3ccccc3c1=O)N2 587661337 OBBGSIKGFQEOGA-WQRHYEAKSA-N 460.490 4.218 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3nn(C)c(C)c3Cl)c(=O)c3ccccc23)cc1OCC 587668318 JXYUVXWDPYGUFC-UHFFFAOYSA-N 466.925 4.245 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(=O)NC2CC2)(c2ccc(Cl)cc2)N1 587704062 RRIRPDHQZHZBQQ-AMXDTQDGSA-N 479.777 4.257 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N3CCN(CC(F)(F)F)CC3)s2)N1 587709028 HJWCVOSLFACTBI-APPDUMDISA-N 493.368 4.353 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)N1 587846742 RGAYWTXCYCJJBT-FPTDNZKUSA-N 499.413 4.462 0 1 JIAF COc1cc(OCc2csc(N3CC[C@@H](O)C3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 653679176 OWWBBEJEQBVODJ-MRXNPFEDSA-N 477.546 4.066 0 1 JIAF Cc1n[nH]cc1[C@@H]1c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962475600 PEYCSYBBOSFZSQ-AOYPEHQESA-N 480.524 4.463 0 1 JIAF COc1cccc([C@@]2([C@@H]3CCCC[C@H]3C(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1 962634166 HWKHEEHHZPCGEI-BXJOXRRUSA-N 488.584 4.477 0 1 JIAF Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962711116 SCODHYPVRNLBIT-SZNDQCEHSA-N 455.404 4.259 0 1 JIAF COc1cc(C=O)ccc1OC[C@]1(c2ccc(C)c(C)c2)NCCc2ccc(C(=O)N(C)C)cc21 962935006 XFNNWCLENVDWCI-GDLZYMKVSA-N 472.585 4.295 0 1 JIAF COc1cccc([C@@]2(CCCCCCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1OC 963017150 BMBANOWDVFTIGO-MYUZEXMDSA-N 466.578 4.426 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cccc(Br)c1 963143072 MELRAMQDOQKPTN-IFXJQAMLSA-N 453.358 4.416 0 1 JIAF CO[C@H]1CCOC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)cc4)cc3)CC2)C1 1772577288 MQPPHSZXMWBETP-VWLOTQADSA-N 453.579 4.443 0 1 JIAF Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(Cc3ccncc3)CC2)cc1 1857655957 RCQFXKUTNVKRKT-UHFFFAOYSA-N 477.659 4.252 0 1 JIAF COc1cc(C2=NOC[C@@H]3[C@@H](Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1 1911573487 HHWLETTXTIXYBO-YADHBBJMSA-N 454.477 4.071 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)CCC2=C3[C@@H]4O[C@@]1(C)[C@H]2CC[C@@]3(C)[C@@H](c1ccoc1)OC4=O 2356445906 SAKHPJFLERYVSP-JLSLNPGNSA-N 456.535 4.316 0 1 JIAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12C 2356481058 BHWDNTPSMMOPFL-BRNLBZNSSA-N 488.577 4.126 0 1 JIAF O=C(N[C@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2cccnc2)cc1)c1cccc(F)c1 95797945 DXZZPQSXNZYESD-KLMIGJKJSA-N 490.575 4.316 0 3 JIAF CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccc(C(C)=O)s3)c(F)c2)C(=O)O1 3992355 XNPXERCMEOBAJI-BESIOYJRSA-N 481.343 4.444 0 1 JIAF C[C@@H](C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 10450385 UAWSECVVTQKVCJ-AWEZNQCLSA-N 468.959 4.351 0 1 JIAF O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccc3oc(N4CCOCC4)cc(=O)c3c2)cc1 13677134 SUDGSPWKHODJAA-UHFFFAOYSA-N 466.493 4.093 0 1 JIAF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5ccc(Cl)nc54)c3=O)C[C@@H]21 13807903 ZOPKBIOPCYSQDL-XJKSGUPXSA-N 482.993 4.036 0 1 JIAF COc1cc(/C=C/C(=O)N2[C@H]3CC[C@@H]2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl 28530362 GRXAAIBPDTYJKW-YGTHNOBOSA-N 471.960 4.335 0 1 JIAF CCOC(OCC)C(=O)NC1CCN(C[C@@]23C[C@@H](c4ccccc42)c2ccc(Cl)cc23)CC1 29480128 DOWHWGWRLJFPKD-CUNXSJBXSA-N 469.025 4.455 0 1 JIAF CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(C)=O)ncc1Cl 66251245 WIXBTAOMGMZCEY-UHFFFAOYSA-N 484.919 4.251 0 1 JIAF COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82072544 PLFCEOMXFQMBGY-FQEVSTJZSA-N 481.574 4.178 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95679553 JEKSAMHSLKWTTI-OSWQYVSFSA-N 471.642 4.031 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@@H](CO)N3C)c1 95878413 MSRQULGZKKXSSB-XSBVVTFOSA-N 487.575 4.209 0 1 JIAF COCn1c(=O)n(C2CCN([C@H]3CCc4cc(OC)c(OC)cc43)CC2)c2ccc(Cl)cc21 96933818 CVURMBJMUHCSEH-FQEVSTJZSA-N 471.985 4.402 0 1 JIAF C[C@]1(O)CC[C@@H](C(=O)C[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1 100636842 KVKUXXYXSJJLAI-AVZJJSOLSA-N 469.670 4.235 0 1 JIAF CC(C)N1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccccc3)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 101338005 HSGLTPLGLIYMNU-OLJFDCSVSA-N 456.577 4.391 0 1 JIAF CCCNc1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)c(=O)c1=O 101652746 HZWMCIZXLOUGLF-SFHVURJKSA-N 477.344 4.098 0 1 JIAF CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCCOC)c3c2oc2ccc(Cl)cc23)cc1 103129514 WVQFVWWWYZCNAJ-UHFFFAOYSA-N 468.941 4.048 0 1 JIAF CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)=O 113477620 VPIYHYPZGISMSN-MOHJPFBDSA-N 458.506 4.232 0 1 JIAF COc1cc(/C=c2\sc3nc(-c4cccc(C(F)(F)F)c4)cn3c2=O)cc(Cl)c1O 169353885 VWRHRENEJPEKGV-APSNUPSMSA-N 452.841 4.357 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695743 XDZLGYYPNGLJMM-LOSJGSFVSA-N 476.529 4.255 0 1 JIAF COc1ccc(S(=O)(=O)c2cnc3cc(Cl)ccc3c2N2CCOCC2)cc1Cl 201538612 CZJHGFWHYWAHHR-UHFFFAOYSA-N 453.347 4.220 0 1 JIAF C[C@@]1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12 204889773 GPRCRPLFNXQBLW-DEOSSOPVSA-N 470.978 4.202 0 1 JIAF CC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 205729364 HXWWKRNBPHPUJI-UHFFFAOYSA-N 460.374 4.437 0 1 JIAF CN(C[C@@H]1CCCO1)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225137910 APHVNLHHZIVXOW-ZFWWWQNUSA-N 495.630 4.080 0 1 JIAF O[C@H]1CC[C@H](Nc2cc(-c3cnc(Cl)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261171261 SZNFKBXAVWZDFT-SHTZXODSSA-N 452.386 4.399 0 1 JIAF CS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1 299838664 QTEQNMQSANNRQL-QKDCVEJESA-N 496.507 4.465 0 1 JIAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586913312 QGXWWUSRJZKYKW-BVAGGSTKSA-N 475.637 4.278 0 1 JIAF O=[S@@](CCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586958539 GAWVGNSGIDSWFD-MHZLTWQESA-N 495.342 4.359 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)c1 587051347 VWIFHVOKYMJAOL-MDZDMXLPSA-N 492.967 4.362 0 1 JIAF CC(=O)Nc1cccc(Cc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1 587242746 QPCWTCHVIFJGDV-UHFFFAOYSA-N 496.615 4.112 0 1 JIAF CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Br)c1OCC(N)=O 587497922 DQOCWMHGNUZUEV-IBGZPJMESA-N 474.351 4.297 0 1 JIAF Cn1ccnc1SC[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609094 UTGKNEOZDKKKFC-OFVILXPXSA-N 460.511 4.481 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587685094 XKJPOAOYCWFIMS-PRWKNARSSA-N 499.174 4.261 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC23CCN(C(=O)OC(C)(C)C)CC3)N1 587765157 IKKQRBZLHAHHRB-LRTDBIEQSA-N 455.368 4.118 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(OC)cc21 587765627 CQMFZXLEXZNHQS-AMXDTQDGSA-N 461.331 4.183 0 1 JIAF COc1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1 618009839 LIEFKOLTZCXUOY-UHFFFAOYSA-N 475.681 4.428 0 1 JIAF CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)c2c(F)cccc2C[C@H]2CCCN21 963116399 WSWHCSBXGDCSRB-NLFFAJNJSA-N 459.583 4.167 0 1 JIAF CCOC(=O)[C@]1(c2cccc(OC)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411516 BIRWWJAOARHOPQ-OUTSHDOLSA-N 498.535 4.135 0 1 JIAF COc1cc2c(cc1OC)[C@@](c1ncco1)(C(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963732419 SOTFHMGDIPVYFZ-HHHXNRCGSA-N 473.529 4.340 0 1 JIAF CCC[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O 1772575147 NSSISFSUFSPGSK-MEDQNEOBSA-N 464.606 4.445 0 1 JIAF Cc1ccc(-c2ccc(C(=O)N[C@H](c3nc(C)c(CCO)s3)[C@@H]3CCCCN3)[nH]2)cc1F 1772599250 SIDKVRRRTJZASD-UGKGYDQZSA-N 456.587 4.042 0 1 JIAF Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O 1857574873 ODOKPTUWMSGFKA-UHFFFAOYSA-N 486.572 4.054 0 1 JIAF CC=C(C)C(=O)O[C@H](C=C(C)C)C[C@H](C)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@H](OC(C)=O)[C@@H]1OC(C)=O 2356506267 HIOQBMNUCHNSHW-KSFCOQGBSA-N 478.582 4.228 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2OC)c(OC)c1 773125 JWRTUWABPDMCOR-AHKZPQOWSA-N 489.572 4.187 0 1 JIAF CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1C(F)(F)F 13740054 RRVWTVVDLQKPSR-UHFFFAOYSA-N 481.544 4.485 0 1 JIAF CCC(CC)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1 25200491 NCSFAHJYZOBXEW-KNQAVFIVSA-N 453.970 4.485 0 1 JIAF biogenic COc1ccc(-c2nc(SC[C@@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2ccc(OC)cc2)cc1 27437145 FHPJAMPPGLDSTR-YADARESESA-N 454.548 4.310 0 1 JIAF CC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@H](c2ccccc2)O1 28372708 SRKWVNGRLCTQNV-IRXDYDNUSA-N 452.292 4.306 0 1 JIAF COc1ccc2c(c1OCc1ccccc1)C(=O)O[C@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C 28477431 LOHWLFWNGLVOPB-DNQXCXABSA-N 489.524 4.452 0 1 JIAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)Nc2nc(CC(=O)O)cs2)c1 29235850 KTAZNYBNDXJODL-UHFFFAOYSA-N 454.504 4.072 0 1 JIAF NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12 35998747 OPSMDCTXTURNQW-QHCPKHFHSA-N 469.442 4.462 0 1 JIAF CN(C)c1ccc(CCN2CCC(Oc3ccc4[nH]c(=O)c5c(c4c3)CCSC5)CC2)cc1 49055444 NWIRJPXLBDDVLL-UHFFFAOYSA-N 463.647 4.469 0 1 JIAF C[C@H](Nc1nccc(N(C[C@H]2CCCCN2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 49113002 RWKMFPHSIVZDAG-WMZHIEFXSA-N 457.578 4.374 0 1 JIAF Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O 64416988 PITYNMYOESMSQK-UHFFFAOYSA-N 464.447 4.280 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069164 IDSKBZKEKLCJBZ-HXUWFJFHSA-N 451.592 4.035 0 1 JIAF O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1cccc(Cl)c1 95580010 UQVOPKWUIIYHLT-BQIDRLATSA-N 454.954 4.103 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc(-c3cccc(C)n3)cc2)cc1N1C[C@H](C)N[C@H](C)C1 95598571 QFXXWHKSCZAXQR-KDURUIRLSA-N 466.607 4.053 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95687681 HVHQVBJDPAEICM-NXHTTZLHSA-N 490.551 4.045 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@H](CO)N3)c1 95877612 MBZMHWVETCROEO-QXWFJRNPSA-N 468.550 4.040 0 1 JIAF Cc1ccc(CC(=O)c2ccc(CN3C(=O)C=CC3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1 96177475 PORWHWJSDKMWGN-UHFFFAOYSA-N 488.547 4.288 0 1 JIAF C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H]2CC[C@H](O)[C@@H]2O)C1=O 142665625 CPDLQUCIPXCTHZ-KVUHFONWSA-N 492.399 4.416 0 1 JIAF CCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1F 169707385 HSNFSRPYFRCGQC-AWEZNQCLSA-N 492.429 4.050 0 1 JIAF CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCOC)c4)nc3c2)c1 204147348 VRFBGASVRUTQNG-UHFFFAOYSA-N 486.576 4.056 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 299880002 LPJTVMORWILYQO-BJLQDIEVSA-N 464.324 4.009 0 1 JIAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3c(Br)ccc(Br)c3[nH]2)cc1 586941337 SCJIOXBJLHDHCE-CMDGGOBGSA-N 485.201 4.487 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 586950754 CHXFJSDONBWFFU-UHFFFAOYSA-N 462.703 4.365 0 1 JIAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(Sc5ccccc5)cc4[nH]3)c2N)C1 586955261 MQRIAOYLMHYJDJ-UHFFFAOYSA-N 450.589 4.281 0 1 JIAF Nc1ccnc2[nH]c([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587012773 ZGQHYYHQNUNEPC-NHHYDVMOSA-N 476.962 4.170 0 1 JIAF Cc1nc(-c2ccc(C)n2C)sc1[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611789 JPEDLGYHZGGIJC-UQBPGWFLSA-N 476.510 4.413 0 1 JIAF O=C(c1ccc(-n2cncn2)cc1Cl)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653351 GCCDZAWYQOAORA-UHFFFAOYSA-N 463.831 4.264 0 1 JIAF Cc1nc(C)c(I)c(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n1 587657844 AYFQFFKCYNJOGN-UHFFFAOYSA-N 472.261 4.203 0 1 JIAF CCOc1ccc(-c2nn(C(=O)Cn3cc(Br)cn3)c(=O)c3ccccc23)cc1OCC 587668362 LDOLQNXOHGLEOR-UHFFFAOYSA-N 497.349 4.160 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)N1 587853519 AAHMCYWTCZGGFI-LAJNKCICSA-N 475.387 4.106 0 1 JIAF CCOC(=O)[C@]1(c2ccc(OC)cc2Br)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962642203 YTOYXCXHLZBVIL-FATZIPQQSA-N 478.383 4.158 0 1 JIAF O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962950726 HWLKNNQWLJCPAK-NSYGIPOTSA-N 470.491 4.401 0 1 JIAF C[C@H]1C[N@@]1P1([N@]2C[C@@H]2C)=N[P@@]([N@]2C[C@@H]2C)([N@@]2C[C@@H]2C)=N[P@@]([N@]2C[C@@H]2C)([N@@]2C[C@H]2C)=N1 1857624182 NGZPBOGBIKWFQY-RKHIDLCESA-N 471.471 4.063 0 1 JIAF O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCC2)CC1)N1CCN(C(=O)C2CC2)CC1 1857758632 WNKYJNGKGKYKRO-UHFFFAOYSA-N 464.585 4.229 0 1 JIAF CCN(C(=O)N1CCC(C(=O)c2ccc3c(c2)cc(C(=O)O)n3C)CC1)c1ccc(OC)cc1 1911582910 JWNWTMMYAWEEFL-UHFFFAOYSA-N 463.534 4.426 0 1 JIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]1(C)[C@@H]3COC(=O)[C@@H]3C[C@@H](O)[C@H]21 2356853080 QWAYDMBQPTVTCO-UFWMBJNSSA-N 492.653 4.290 0 1 JIAF COc1cccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cc2cccs2)c1 13151188 MNRFRAOJLRQORU-URXFXBBRSA-N 456.608 4.107 0 3 JIAF Cc1ccccc1Cn1ccc(NC(=O)C2=CNN3C2=N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)n1 100554222 CXFSGNIURQQABL-NHCUHLMSSA-N 480.494 4.357 0 3 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)c1 772461 CWTJLMCSVNIELQ-GGAORHGYSA-N 454.910 4.401 0 1 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)[C@H]1C5 13559697 VFSKBAPCGVOKRI-IFKAHUTRSA-N 491.385 4.136 0 1 JIAF Cc1cccc([C@](O)(CCN2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)c1 28359941 QEMMYSSVUOEYGR-LJAQVGFWSA-N 492.685 4.232 0 1 JIAF O=C(CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Cl)cc1Cl 28647022 UZWZRENTPLEXAY-UHFFFAOYSA-N 450.366 4.259 0 1 JIAF CCCCOc1nc2ccccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29552802 QWOANCLUUDIFNO-UHFFFAOYSA-N 452.518 4.311 0 1 JIAF O=C(OCCF)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CCCF 36270997 JFMYYNPBZLJDKB-ZJPYXAASSA-N 463.306 4.100 0 1 JIAF CN(C)CCCNC(=O)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 49032268 MUVYYVZAJFICKR-LJQANCHMSA-N 461.591 4.087 0 1 JIAF O=C(O)[C@H]1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 66111973 KWOKALIQPMDDRZ-GOSISDBHSA-N 460.987 4.289 0 1 JIAF CN1CCN(CCCN2CCC3(N(C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 82151021 JWSWGPUREKWBJO-HZVHRBLSSA-N 460.710 4.360 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82198181 NWSUTGGTLAPTAZ-OAHAWELDSA-N 480.649 4.206 0 1 JIAF O=C1O[C@H](OCCCOP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]12 84723247 XKLYCXMWHJLICD-YBNCXLCVSA-N 460.419 4.352 0 1 JIAF O=C(CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1nc2ccc(Cl)cc2s1 95580860 VWQYORVUTMRUFD-UHFFFAOYSA-N 489.944 4.017 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95603694 UEVJVAFABFCLJH-YZZKKUAISA-N 493.570 4.124 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2c(cccc2N(C)C)C1=O 95854039 UEVJVAFABFCLJH-STSQHVNTSA-N 493.570 4.124 0 1 JIAF O=c1c2c(oc(O)c1[C@H](c1cccc(NS(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2 100763647 UXUYVVZEPCNACB-QFIPXVFZSA-N 481.574 4.137 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cccnc2SC)C1 104554241 ACHCJBZQMFJWRA-QPOFKBRPSA-N 473.683 4.390 0 1 JIAF CN1CCCc2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)cc3n2C)C1 115097278 PPLIVOKTGDWVNL-UHFFFAOYSA-N 453.468 4.183 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)oc1Cl 116445387 SMUUOXBVQYCMKM-NSHDSACASA-N 461.271 4.306 0 1 JIAF CCC(CC)[C@@H]1[C@@H](C(=O)c2ccc(C(=O)N(C)C)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 139268093 ZOLTUYLGRNXDDG-BJKOFHAPSA-N 487.556 4.263 0 1 JIAF CC1=C[C@@H](/C=C(\C)CCCC2=CCN(CC(=O)O)C2=O)[C@]2(OC(=O)C(C)=C2O)[C@@H]2[C@@H](C)CC[C@@H]12 205229271 HWCCEEZYJXPUHS-RRFYLTBASA-N 469.578 4.322 0 1 JIAF CN(C)c1ccc(C(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1 206719325 AQQAIJDNIJQLTK-SFTDATJTSA-N 483.544 4.025 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)cc2F)cn1 217389808 LOFZHNKWHDCFGV-PSVSLLHZSA-N 466.851 4.450 0 1 JIAF COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@H](O)[C@@]2(C)C(CO)=CCC[C@@H]21 238740417 ULEQWUMXYWDQSB-VKCDORANSA-N 484.633 4.394 0 1 JIAF O=C(c1c(F)cccc1-c1ncccn1)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261112277 IGPUBGBQVDTOBH-XWIAVFTESA-N 458.415 4.379 0 1 JIAF COC(=O)c1ccc(Oc2ccc3nc(CCC(=O)c4ccc(S(C)(=O)=O)cc4)[nH]c3c2)cc1 586926240 MOEXPQUXRIBPMO-UHFFFAOYSA-N 478.526 4.361 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc4nc(C)ccc4c3[nH]2)cc1 586952459 GGJUTEQGWYBRMM-NRFANRHFSA-N 495.605 4.272 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c12 586999554 ATZATHFLQBUSJZ-UHFFFAOYSA-N 486.395 4.250 0 1 JIAF COC(=O)c1cc2nc(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)[nH]c2cn1 587056497 IGLUFOGSAWCSCJ-UHFFFAOYSA-N 466.881 4.334 0 1 JIAF COc1ccc(Cn2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)nn2)cc1 587342649 OVZWQXXLGOXLOA-AHWVRZQESA-N 459.477 4.454 0 1 JIAF O=C(O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587542420 XTQTYEFMZKTTEZ-SIKLNZKXSA-N 471.259 4.321 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577184 JNCGITAGVUJTKE-WOBBOVKXSA-N 467.518 4.042 0 1 JIAF C[C@]1(c2c(N)cc(F)cc2F)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963452611 YIQLLKAGWQPYSG-LVXARBLLSA-N 461.468 4.444 0 1 JIAF COc1cc2c(cc1OC)C1(CC(C(F)F)C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805349 CNFKQQLWWKHHNQ-UHFFFAOYSA-N 454.473 4.323 0 1 JIAF COc1cc(/C=C/C(=O)O[C@@H]2Cc3c(ccc4ccc(=O)oc34)OC2(C)C)cc(OC)c1OC 1857638379 FZQNWDUESJXFNX-VMLCMGRWSA-N 466.486 4.158 0 1 JIAF CN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCC[C@H](c2nc(-c3cnc4n3CCOC4)n[nH]2)C1 1911579614 RNWZMGMGHXDDTR-WMLDXEAASA-N 474.487 4.016 0 1 JIAF CC=C(C)C(=O)O[C@@H]1Cc2c(c(Cc3ccccc3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 2356396185 CTXSNSAKPASTMK-OAQYLSRUSA-N 464.514 4.173 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356574411 ZHIOPWBNNOBQTM-AFQRTMASSA-N 481.699 4.491 0 1 JIAF CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Oc2ccc(OCCO)cc2)C(=O)C1 2356719328 VBCLHELHDUHGFC-HLIRBWCUSA-N 477.642 4.338 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4274887 VVLFOYFYPDDBSV-AABGKKOBSA-N 482.394 4.387 0 1 JIAF O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)Cc2ccccc2)cc1)c1cccnc1 13733168 GDADGKYHLMMBAW-KIBLKLHPSA-N 464.587 4.430 0 1 JIAF Cc1cc([C@@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)c(C)c(C)c1O 13799738 VBGBXTLGNDFJCA-VWLOTQADSA-N 472.607 4.021 0 1 JIAF Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1 26189082 IURFUNZVDGTHOD-UHFFFAOYSA-N 471.354 4.444 0 1 JIAF N[C@H](CC1CCCCC1)[P@](=O)(O)C/C(=C/c1cccc(I)c1)C(=O)O 27107434 UTOXOZGVFPIENW-KAKTVLCNSA-N 477.279 4.285 0 1 JIAF CN1CCN(NC(=O)C2=NN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)CC1 28866840 OEQUQFVGVLXFAS-FQEVSTJZSA-N 466.800 4.233 0 1 JIAF CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)CC(C)C 29562894 BIGPVGFXCYBNEC-DQEYMECFSA-N 471.686 4.330 0 1 JIAF O=C(NCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)c1ccncc1 40575637 GPHFDCRGCVCHMG-LJAQVGFWSA-N 463.537 4.385 0 1 JIAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(-c3cscn3)c2)nc1 40763375 PHTVDSOVUVWKEA-UHFFFAOYSA-N 450.467 4.480 0 1 JIAF C[C@@H](Cc1ccc(NC(=O)Cc2nccn2Cc2ccccc2)cc1)NC[C@H](O)COc1ccccc1 40874860 HFHHNHNEBZCVRQ-HOFKKMOUSA-N 498.627 4.073 0 1 JIAF Cc1cnc(-n2ncc(C(=O)N3CCN(C(C)C)CC3)c2-c2ccco2)nc1-c1ccc(F)cc1 55100305 AEEJHLRFXQVIMV-UHFFFAOYSA-N 474.540 4.203 0 1 JIAF COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2cc(CC(=O)O)cn2)cc(OC)c1C 59720064 WAVYTOFLIDPOOB-LVXARBLLSA-N 452.551 4.209 0 1 JIAF COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3ccccc3O)n2)c1 73195595 QLFXCUIWPKPEKU-UHFFFAOYSA-N 486.557 4.076 0 1 JIAF CCCCOC(=O)COC(=O)c1ccc(CNC(=O)c2coc(-c3ccccc3C)n2)cc1 82069892 AIJKFHMCIPMLNF-UHFFFAOYSA-N 450.491 4.080 0 1 JIAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)c(C(F)(F)F)c1 101135401 AMARTMBZWFOXQM-OAHLLOKOSA-N 479.430 4.155 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3ccc(OC(F)(F)F)cc3)C2)n1C 101636302 SRVOWVHRVJSZKO-IIBYNOLFSA-N 479.528 4.433 0 1 JIAF CN1CCN(C(=O)CNc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1 114036776 HETBQSIRCGBVPU-UHFFFAOYSA-N 478.980 4.039 0 1 JIAF c1cc(-c2c(-c3nc(-c4ccc(Cc5nnn[nH]5)cc4)no3)cnn2C2CCCCC2)ccn1 114612438 KASCMHDQRGZYRE-UHFFFAOYSA-N 453.510 4.271 0 1 JIAF Cn1cc(-c2cc(C(=O)N[C@H]3CCOC3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146690086 BJRGWWJCWIVVKN-INIZCTEOSA-N 465.456 4.123 0 1 JIAF C[C@@H]1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CCC(Cc5ccccc5)CC4)nc3cc1C2 169703616 WQFCJGGOCKSKQC-SONOPUAISA-N 453.586 4.067 0 1 JIAF COc1cc(C(=O)N(C)c2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)cc(OC)c1OC 207482660 JXFHSNGVWAFPIJ-UHFFFAOYSA-N 474.535 4.138 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)c1c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc2nn1C 299855824 GPKORHJJXKJLJP-UHFFFAOYSA-N 499.932 4.019 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(Br)c(C)c2[nH]1 586946433 QAYZVQMUKVVQIR-AWEZNQCLSA-N 464.385 4.067 0 1 JIAF COC(=O)c1cc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c2cn1 586967637 CAOALJMGXLXAKN-UHFFFAOYSA-N 455.927 4.056 0 1 JIAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC(=O)[C@H](n1cncn1)[C@H]3c1ccccc1 586986682 FAVVKVPWCPGAFN-CUNXSJBXSA-N 458.477 4.242 0 1 JIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(I)cccc2[nH]1 587001270 XIDXDXPCZAYZRN-UHFFFAOYSA-N 483.059 4.409 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587001769 QGJQXHYHOSWEOC-DAXSKMNVSA-N 492.395 4.345 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)nc2cc1OC 587026996 OKEJRTCMXVMBTB-XPGWFJOJSA-N 453.564 4.495 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587140359 DNAMFOLUHDKVEY-LJQANCHMSA-N 464.950 4.306 0 1 JIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2c(Br)ccnc2[nH]1 587167446 NKFXNBHLZXOOML-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF C[C@]1(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532112 LDPCSGQMASHYLC-ATIYNZHBSA-N 483.586 4.074 0 1 JIAF C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)nc2)C1 587661723 SJPWWNCOMJVYSB-HDICACEKSA-N 492.576 4.253 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(OC(F)F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587719394 QNWGVKZAUOADGU-WIUDPPPLSA-N 486.284 4.365 0 1 JIAF CCn1ncc(I)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587737857 HVSLPSCRPKMUMU-FVMDXXJSSA-N 478.147 4.207 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(CO)N(C)C=C2OCc2ccccc2)N1 587761188 TVBAZCLFBNHPGA-IQMFZBJNSA-N 459.359 4.198 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cn2)CC1 587765513 CVQYBQKBKJNELK-RCDICMHDSA-N 476.390 4.386 0 1 JIAF COc1c2c(c([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c1OCO3)CCN(C)C2 587768775 WCVKXHWJXKHICV-MYODQAERSA-N 477.374 4.111 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(C)C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587796703 UODAMQWFOTXLNA-LFVRLGFBSA-N 478.358 4.285 0 1 JIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(CCN(c3cccc(Br)c3)C2)N1 962700291 QLTXDEGCNGUKNG-MJGOQNOKSA-N 473.264 4.312 0 1 JIAF Cc1cc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc(C)c1OCC(=O)NCC(F)(F)F 962767667 PYAOSQDBRQQSST-PKOBYXMFSA-N 488.428 4.096 0 1 JIAF CSc1ccc([C@@]2(CCC(=O)O)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963135564 DXHDKLSPGLHDOS-ZHRRBRCNSA-N 478.592 4.220 0 1 JIAF Cc1nn2cc(Br)cnc2c1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199085 PCFFWCBGUZQHQX-DZGCQCFKSA-N 489.679 4.161 0 1 JIAF COc1cc(C(=O)N2CC[C@H](O)[C@@H](C)C2)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772610102 JUKYMUDXJNGELI-AGRHKRQWSA-N 461.921 4.455 0 1 JIAF O=C(Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857570988 OPIJBEYHDBKGKX-UHFFFAOYSA-N 465.362 4.080 0 1 JIAF O=Cc1c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)ccc2ccccc12 1857583153 NARJOJGQAMSQMD-UHFFFAOYSA-N 455.470 4.398 0 1 JIAF CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccccc2F)CC1 1857768274 NGEAUSNALPHRGM-UHFFFAOYSA-N 452.526 4.343 0 1 JIAF CCCC[C@H](Cc1cc[nH]c1)[C@@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O 2356368024 KLIKRUSKRHJYRP-PXDATVDWSA-N 458.599 4.321 0 1 JIAF C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C 2356601320 SKQXIRAMSJKHTH-SZUDQUDESA-N 492.741 4.276 0 1 JIAF COc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)c2cccs2)cc1 61923880 WVVHDWAVVBGZKT-VJBWXMMDSA-N 478.549 4.344 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@H]3Cn4c(nc5ccccc54)[C@H]3N2c2ccccc2)cc1 254046132 ASDZOMVZXBAZEU-XZZVZQAVSA-N 452.558 4.354 0 3 JIAF CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1 589075 MEIJADBULOETOV-QGZVFWFLSA-N 458.360 4.028 0 1 JIAF in-vivo CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(C)=O)CC(C)(C)O2 770644 TVFJCTUGBJYNSJ-REWPJTCUSA-N 456.558 4.020 0 1 JIAF CCOC(=O)[C@@H]1CCCCN1C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1 11909832 QYCYIDKETFAJMO-NRFANRHFSA-N 479.606 4.443 0 1 JIAF CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc1 16042846 IDZGCRJCHQXFPW-NFCJYOSASA-N 457.574 4.155 0 1 JIAF biogenic O[C@@H](COc1cccc2ncccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22934088 AHUJPTIVDGIZLP-RUZDIDTESA-N 453.586 4.382 0 1 JIAF CC[C@](C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 43206246 FWHNGUFKFXDMER-MUUNZHRXSA-N 467.654 4.338 0 1 JIAF in-vitro CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)c2ccc(F)cc2)s1 49748918 XVFMBIHBWXADDL-RFBIWTDZSA-N 485.548 4.283 0 1 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82191887 IGWNOBKFHKVVRU-XZZVZQAVSA-N 490.575 4.441 0 1 JIAF CS(=O)(=O)N1CCC([C@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 84714866 QCHZQEKTYADHMQ-ISKFKSNPSA-N 475.618 4.158 0 1 JIAF COc1ccc(C(=O)NC2CC2)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12 84740651 FJLNLQWFMTXPFQ-UHFFFAOYSA-N 463.440 4.333 0 1 JIAF C[C@]1(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)N1CCc1ccccn1 95553715 LLSVHDOQSGNTLD-XMMPIXPASA-N 469.463 4.210 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95702311 TYQSKLCUUHTQPV-OUDXUNEISA-N 477.580 4.240 0 1 JIAF O=S(=O)(Cc1ccc(C(F)(F)F)cc1)Nc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103303044 ZOJHYLYRVAQAKL-UHFFFAOYSA-N 499.421 4.353 0 1 JIAF COc1ccccc1N1CCN(CCCCCN2C(=O)N(Cc3ccccc3)C(=O)C2(C)C)CC1 169311315 GVGPBYUOCGXVCR-UHFFFAOYSA-N 478.637 4.231 0 1 JIAF COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccccc2C)c2c1c(O)n(-c1ccc3c(c1)OCO3)c2O 169689963 YQIWVHQUIPHZLH-ABYGYWHVSA-N 498.535 4.229 0 1 JIAF CC1(C)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(C(F)(F)F)cc2O1 169704426 NGEJHBIREZZXIZ-QGZVFWFLSA-N 489.491 4.318 0 1 JIAF COc1cc(OC)cc(N(CCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204152117 LWJVODKOEBQHPO-UHFFFAOYSA-N 458.566 4.281 0 1 JIAF O=C(CCCCCc1cn[nH]n1)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 217461524 AQHILWOEOJFWHD-UHFFFAOYSA-N 468.385 4.132 0 1 JIAF CN1CC[C@@H](n2cnc3ccc(-c4cccc(OC[C@H](O)CN5CCc6ccccc6C5)c4)cc32)C1 219741536 NLYZVVRPHVZTST-KAYWLYCHSA-N 482.628 4.378 0 1 JIAF CN(C)S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 253640055 UOHFMQFSCZMRFX-GGYDESQDSA-N 492.009 4.369 0 1 JIAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@@H](C)[C@@H]21 253654672 AEFCHFDXZTVNCV-ZKPDVUDHSA-N 454.548 4.378 0 1 JIAF CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cccc(F)c3)CC1)CC2 299845401 FBXKPSPDFUNMEE-AOJFSQSVSA-N 498.664 4.408 0 1 JIAF C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c([C@H](CO)CC2COC2)cc1F 473154558 ILKCLQBCDOSHSH-GSMBIVSISA-N 465.562 4.133 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1 587154506 REFUFSMVVGULFZ-UHFFFAOYSA-N 496.564 4.465 0 1 JIAF N[C@H](N=O)c1ccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587204943 VNDWZYHKWLGGBI-LADGPHEKSA-N 487.516 4.388 0 1 JIAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(I)cnc3[nH]2)c(O)c1 587240047 FQZVDJZARGKXDF-UHFFFAOYSA-N 484.297 4.425 0 1 JIAF COc1cc2c3c(c1)O[C@@](COc1ccccc1C(N)=O)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587417473 KZECXHUGRBZQNF-DFBJGRDBSA-N 494.341 4.279 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cc1)(c1cccc(S(C)(=O)=O)c1)[C@@H](C2)C3=O 587448481 JRRRGLMLYDEMGP-RDPSFJRHSA-N 454.931 4.443 0 1 JIAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584812 BABJBYGVHZXPPX-WNCULLNHSA-N 455.466 4.447 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(COc3ccccc3C(N)=O)o2)N1 587746565 HDQBLAOUMBMOSA-GTJPDFRWSA-N 459.315 4.483 0 1 JIAF COc1ccc(CCCc2nc3c(I)cnc(Cl)c3[nH]2)c(OC)c1 587928315 CMBNOWNKVPRAOK-UHFFFAOYSA-N 457.699 4.408 0 1 JIAF C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962665923 LPTRWUJLERZVKB-KBEBOQJUSA-N 453.583 4.196 0 1 JIAF Cc1cc([C@]2([C@H]3N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)CCN(C(=O)OC(C)(C)C)C2)ccc1F 963508689 LEYWCZGGBFUBQT-XAXKJMDRSA-N 484.568 4.367 0 1 JIAF Cc1c(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)ccc2c(=O)ccoc12 1857558675 XDMWGUOHOJPRMH-UHFFFAOYSA-N 471.513 4.437 0 1 JIAF CCOC(=O)c1c[nH]c2ccc(-c3cc(C)nc(C)c3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911581322 SRTZMLKGVAEWOV-XUTJKUGGSA-N 461.610 4.440 0 1 JIAF COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]2[C@@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@@H]21 2356560988 MGCOJCARLWDEQN-HIUFNZKISA-N 457.482 4.497 0 1 JIAF CCC[C@H](O)C[C@@H]1CC[C@@H](C)CCCCC(=O)N(C)[C@H](Oc2ccc(OCCO)cc2)C(=O)C1 2356719327 VBCLHELHDUHGFC-GHIUXRNCSA-N 477.642 4.338 0 1 JIAF COc1c(Br)cc(Br)c(C=CNC(=O)[C@H]2CCCN2C)c1Br 2356803205 WVDOSOLQKHIVKJ-GFCCVEGCSA-N 497.025 4.164 0 1 JIAF CCC1=C2C(=N[C@]3(C(=O)Nc4ccccc43)c3cc(OC)c(OC)cc32)N(c2ccccc2)N1 104034293 XUIKWXUTFVSBFG-MHZLTWQESA-N 452.514 4.458 0 3 JIAF COc1ccc(CN2CCN(c3ncc(C(=O)Nc4cccc(OC(F)(F)F)c4)o3)C2=O)cc1 205231178 URLYWIKPIHXIIM-UHFFFAOYSA-N 476.411 4.276 0 3 JIAF CC(C)[C@@H](C(=O)NCCc1ccc(Cl)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2129130 DEGRHCBWLSVNHB-WXVAWEFUSA-N 493.007 4.240 0 1 JIAF biogenic Cc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2ccc(Br)cc2)cc1C 8592398 UCFOVWXEASRLEO-UHFFFAOYSA-N 451.324 4.205 0 1 JIAF aggregator Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)O)c1 13560313 IZUABFNPDCYSGH-UHFFFAOYSA-N 469.928 4.066 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N23)c1OC 26771579 CSGNPQAKKLDMQI-GJZUVCINSA-N 473.573 4.203 0 1 JIAF biogenic COc1ccc([C@@H]2/C=C/CN(S(=O)(=O)c3cccs3)CC(=O)N2Cc2ccc(F)cc2)cc1 36388503 KAFIMGLGFFBSPK-YSNSILARSA-N 486.590 4.226 0 1 JIAF O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1CCCCN1CCN(c2ccccc2)CC1 73196930 NHZMBRKRYRRBOL-UHFFFAOYSA-N 468.601 4.084 0 1 JIAF CN(CCc1ccccn1)c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1ccccc1)CC2 95559097 RKYIVIVQJRDRRD-UHFFFAOYSA-N 465.561 4.203 0 1 JIAF O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ncccc2c1 95597478 UNXSKPWKGQDDCI-UHFFFAOYSA-N 479.433 4.032 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccncc1 95872918 KEOFNYFHDQHRAV-VPYPWEPUSA-N 473.617 4.239 0 1 JIAF C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)c(N)c2)cc1 95882178 BOJVXXXSUCZKMF-UHFFFAOYSA-P 491.599 4.393 0 1 JIAF Cc1nc2ccccc2c(=O)n1C(=S)NC(=O)Nc1nc2c(Br)cccc2s1 103246276 HWWFBKWATFCDGV-UHFFFAOYSA-N 474.365 4.032 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)Cn2nnc3ccccc32)[C@@H]1c1ccccc1 169332080 XVTCFNDKCAVPMU-NRRYGQPISA-N 484.556 4.313 0 1 JIAF CCC/C=C/C[C@@H]1C/C=C/C=C(C)\C=C/C=C\[C@@H](O)C[C@@H](O)[C@@H](O)/C=C\C=C/C=C\C(=O)N1 169369711 VMKRIAILWBEBLR-UGZZCGDWSA-N 453.623 4.378 0 1 JIAF CN[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cc(F)cc(Cl)c1 199681351 XNBPLAVTZPNVSY-DNQXCXABSA-N 481.033 4.048 0 1 JIAF C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1=O 205665073 FDDDDANKPKHJDW-NDEPHWFRSA-N 467.500 4.357 0 1 JIAF Cc1cccc(C)c1N1C[C@@H](C(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)CC1=O 205764042 AMBDZUZGECLVGO-KRWDZBQOSA-N 461.484 4.150 0 1 JIAF O=C1c2ccccc2-c2cccc(NC(=O)[C@H]3CC[C@H](N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)CC3)c21 254145168 KRWMJLXFLLTBFR-DMTRIGKCSA-N 468.553 4.426 0 1 JIAF CCS(=O)(=O)CNc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)OCCC=CCN(C)C2 299814040 HZRJYORBAMJSIQ-UHFFFAOYSA-N 493.633 4.462 0 1 JIAF CCN(CC)C(=O)CN[C@@H]1C[C@@]2(N3CCN(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 299845054 HGKAGGIQWWCLQU-WUWGLDPXSA-N 488.720 4.181 0 1 JIAF Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(C)c(S(C)(=O)=O)c1 299845716 SNOKTRLAIMDZAK-KNQAVFIVSA-N 455.624 4.022 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299878204 IOGSYPLUTNJWOF-YSIASYRMSA-N 464.950 4.047 0 1 JIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1 586932287 ZNDFSUDOPLNPEP-UHFFFAOYSA-N 478.290 4.174 0 1 JIAF CC(C)COc1cc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2cc1Br 586952747 KORIJOUYQSAZGJ-UHFFFAOYSA-N 458.422 4.358 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(F)c(F)c(F)c2[nH]1 586977857 JRDLMBFTIIQODD-VIFPVBQESA-N 465.067 4.453 0 1 JIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1 587154861 TZTRFCDSMNNWJY-UHFFFAOYSA-N 465.279 4.466 0 1 JIAF COC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)cc1 587244362 GSMXQINLYSKXFC-UHFFFAOYSA-N 452.492 4.218 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1SCCS(C)(=O)=O)[C@@H](C2)C3=O 587450735 UOGULVYKNWSYOT-YWZLYKJASA-N 483.405 4.083 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c1)CC2=O 587459103 BRNZOYHYBIKWNE-NRFANRHFSA-N 471.897 4.073 0 1 JIAF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587518695 NOBWHJVHSQLERE-NLXPRHHISA-N 468.594 4.147 0 1 JIAF C[C@]1(c2cc(I)ccc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571208 PPEQSPKLQNSBFM-WIYYLYMNSA-N 473.266 4.456 0 1 JIAF O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603755 PELSKOWXRAAOCU-IRPSRAIASA-N 478.456 4.469 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1ccccc1)Oc1cc(O)cc(O)c12 587619579 YFLXJUFAUORRGL-PAUTXSKSSA-N 482.444 4.363 0 1 JIAF Cc1c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)nnn1-c1ccc(Cl)cc1 587656948 NHFWQEVDOUJHTI-UHFFFAOYSA-N 459.868 4.434 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587677120 GVWOPWKHTGVMHG-APBUJDDRSA-N 468.164 4.413 0 1 JIAF COC(=O)[C@@H]1C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc2O1 587678860 DIPHAIBJMUCDQE-ODJWZWOWSA-N 499.174 4.453 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587762726 ZVORKCRKWLOQJO-WHEQGISXSA-N 458.331 4.339 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587842682 WJKLZMKHHLRTBX-SPLOXXLWSA-N 469.420 4.416 0 1 JIAF CCO[C@H](C)n1cc(I)c([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)n1 962640466 RAGTUAWJOXGCMA-MRRFBWAASA-N 485.366 4.026 0 1 JIAF CCO[C@H](C)n1cc(I)c([C@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)n1 962640473 RAGTUAWJOXGCMA-VFGMZZLHSA-N 485.366 4.026 0 1 JIAF Cc1ccc(COC2=COC(CO)=C[C@@]23c2cccc4c2C[C@@H](CNC(=O)OC(C)(C)C)N3C4)cc1 962643839 WNPGTIMIVCXLLZ-PZGXJGMVSA-N 490.600 4.420 0 1 JIAF CC(C)c1nn(C)c2c1[C@]1(CCc3c(Br)c(Br)c4c(c31)CCO4)NCC2 962912975 BCSXUYLSIOYHDW-HXUWFJFHSA-N 481.232 4.339 0 1 JIAF CC(C)c1nn(C)c2c1[C@@](CCC1OCCCO1)(c1ccc(I)cc1)NCC2 962917918 HJOYPXPGKTXMHO-JOCHJYFZSA-N 495.405 4.081 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccccc1)c1ccsc1C(=O)O 963149812 QYOLXDXWVJHNQO-QMHKHESXSA-N 486.571 4.441 0 1 JIAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963171873 CGECYNGAOYYKSM-PSJAJJEDSA-N 460.235 4.410 0 1 JIAF COc1cc(C)c([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(OC)c1OC 963185863 QILUUQXNRZMIOD-YOEHRIQHSA-N 459.848 4.381 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1c(NC(=O)C(C)(C)C)ccnc1Cl)NCC21CCOCC1 963189734 QAOLPZDFICAADR-FQEVSTJZSA-N 474.001 4.478 0 1 JIAF CCOC(=O)CCC[C@@]1(c2ccccc2CN2CCOCC2)NCCc2c(OC)ccc(Cl)c21 963256477 CKEIZPBRPSMNNN-MHZLTWQESA-N 487.040 4.304 0 1 JIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(OC(F)(F)F)c5)cc4)c12)CCC3 1857548193 JFICCQQMUAVUID-UHFFFAOYSA-N 467.451 4.402 0 1 JIAF CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6ccncc6c5)=CC[C@@H]24)C=C3[C@@H](O)[C@@H]1O 1857635228 HSNLDXFFYGOHED-UIZWPTCWSA-N 470.613 4.258 0 1 JIAF COc1c(N2C[C@H]3CCCC[C@@H]3C2)c(F)cc2c(=O)c(C(=O)N3CCSC3)cn(C3CC3)c12 1911574523 AMFNITZIRFYQBM-HZPDHXFCSA-N 471.598 4.257 0 1 JIAF CC(=O)O[C@H]1[C@H]2C(C)(C)C[C@@H](OC(C)=O)C[C@@]2(C)C(CCC(C)=CCO)=C(C)[C@H]1OC(C)=O 2356656980 QAZUYOWOVDRWER-FLMRIKBJSA-N 464.599 4.273 0 1 JIAF O=C(NC1CC1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1 13657307 VXZFDXPODGLJEH-GCJKJVERSA-N 458.352 4.151 0 3 JIAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95605752 CHMWYEVRTWMFCL-ZSQFBXSQSA-N 489.547 4.005 0 3 JIAF COc1cc(C(=O)N[C@@H]2CCCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC 199411630 YGGIZPJCJKWEFF-GOSISDBHSA-N 480.483 4.042 0 3 JIAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2ccc(Cl)c(Cl)c2)C(=O)[C@@]31C 2111218 ITYVHKBYSUULBK-HSZRJFAPSA-N 458.345 4.126 0 1 JIAF biogenic CSc1nccc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)n1 13442601 CIAXCVHHHHIVPF-HNNXBMFYSA-N 478.361 4.260 0 1 JIAF CCN(CC)C(=O)Cn1c(=O)cc(C(F)(F)F)c2c(C)nn(-c3cccc(Cl)c3C)c21 20598071 ZLTQBTCTOYRZLA-UHFFFAOYSA-N 454.880 4.345 0 1 JIAF N[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23360834 RYTXLXDKGBGSQO-HHHXNRCGSA-N 465.588 4.258 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(Cc2ccccc2)CC[C@]314 26486850 DAPVKCQHHYNRTJ-FQYQUSJJSA-N 450.538 4.363 0 1 JIAF CN(C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 27743393 NRBACELXLTZJDX-LOSJGSFVSA-N 450.529 4.363 0 1 JIAF C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C 44431028 PLBUBUFCNAFBIN-IQPYMKAHSA-N 462.627 4.323 0 1 JIAF C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(NC(=O)Nc3cccc(Cl)c3)c2)n1 49047156 PAMOQNQZVYFJNV-HNNXBMFYSA-N 463.929 4.419 0 1 JIAF Cc1ccc(N2CCN(C[C@H](O)COc3cccc4c3C(=O)[C@H](Cc3ccccc3)C4)CC2)c(C)c1 53151242 GRSVKUQNILOHQT-SXOMAYOGSA-N 484.640 4.463 0 1 JIAF CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc([C@H](O)CO)c4)nc4ccccn34)n2)cc1 63539881 IGADLEYWFAAGQB-RUZDIDTESA-N 494.599 4.332 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 68201698 TWDSYKIINURWKN-VJTSUQJLSA-N 466.541 4.390 0 1 JIAF O=C(N[C@H](COCc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccccc2)n1 82074151 FXSXYPJOEULGDA-OAQYLSRUSA-N 461.543 4.035 0 1 JIAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82144421 PUQOZJNJSJWDDR-UHFFFAOYSA-N 476.577 4.336 0 1 JIAF CN(C)CCNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12 84604811 FXSCHKQPTLUNQX-UHFFFAOYSA-N 487.446 4.226 0 1 JIAF CNC(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 84757144 SZPKIYRPAHJHIY-UHFFFAOYSA-N 459.615 4.391 0 1 JIAF CC(=O)N[C@@H](Cc1ccccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 95577192 ZAJKCLUZHUAIIX-CCDWMCETSA-N 483.628 4.254 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C 95688695 FNWJNXZWDLFJNZ-DYLHXGEVSA-N 479.621 4.041 0 1 JIAF CCOC(=O)c1c(-c2cc3ccc(OC)cc3oc2=O)nn(-c2cccc(C)c2)c1C(=O)OCC 96928602 FWJZAOSKVGNLLU-UHFFFAOYSA-N 476.485 4.316 0 1 JIAF Nc1nc(-c2ccc(CCN3CCN(c4nc5ccccc5nc4Cl)CC3)cc2)cs1 98082831 IXBGJKDOIYOBBV-UHFFFAOYSA-N 450.999 4.354 0 1 JIAF Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2Cc2ccco2)c(S)cc1Cl 101693457 GWCWBBJIAQRAOI-UHFFFAOYSA-N 461.952 4.089 0 1 JIAF O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 103172549 IBUBZYSNQQYOIO-VWLOTQADSA-N 486.538 4.001 0 1 JIAF COCCN1CCO[C@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1 114820675 ZTUNVYDNGSGYLT-INIZCTEOSA-N 493.391 4.415 0 1 JIAF CN(c1ncc(Cl)cn1)[C@@H]1CCc2c(c3cc(OC(F)(F)F)ccc3n2CC(=O)O)C1 118890702 XPQQMJYGMFLHPH-GFCCVEGCSA-N 454.836 4.062 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 143401229 SJXPNFQVEDVGNN-GJZGRUSLSA-N 454.449 4.321 0 1 JIAF Cc1ccc(-n2nc(C3CCN(CC(F)(F)F)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 145859435 HWKRVSAYZIPLQD-UHFFFAOYSA-N 483.498 4.217 0 1 JIAF C[C@@H](O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1 146482995 BJHAEMIMSJJYRJ-GFCCVEGCSA-N 474.485 4.061 0 1 JIAF CO[C@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2C[C@H](O)[C@H]3[C@@H]4C[C@H]5OC(=O)CC=CC5=C(C)[C@H]4CC[C@@]132 213946133 KGUBTBAVJZEEQQ-ISUIBOLTSA-N 498.616 4.001 0 1 JIAF COc1cc(OCCO)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 219343039 QJZANLWCNGSFGW-UHFFFAOYSA-N 488.592 4.024 0 1 JIAF O=S(=O)(NCCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1Br 221476268 WYHVTIOUZPPLIR-UHFFFAOYSA-N 492.443 4.422 0 1 JIAF C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)[C@H]1C[C@@]1(C)[C@@H](C)C(C)(C)O 255226580 LKDIRCSWWFVTCD-CDTNIBQISA-N 492.741 4.132 0 1 JIAF COc1ccc(NS(=O)(=O)c2cc3c(c(NC(C)=O)c2)N(CCc2ccccc2)CC3)cc1 473134853 ITVARKOREZHHNE-UHFFFAOYSA-N 465.575 4.060 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586999446 ADSWSUUHTXSAQX-UHFFFAOYSA-N 458.209 4.451 0 1 JIAF Cc1cnc2[nH]c(-c3ccc(I)c(I)c3)nc2c1 587178598 GJPNUWLTDVBSHZ-UHFFFAOYSA-N 461.044 4.143 0 1 JIAF O=C(O)c1cc(Br)cc2nc(-c3cc(I)ccc3F)[nH]c12 587183394 YUVZNWRPAPQFDZ-UHFFFAOYSA-N 461.028 4.434 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCN(C(=O)OCc1ccccc1)C[C@@H]2F 587569031 JTNWAAZHONOKFB-AOJNWGRGSA-N 463.461 4.473 0 1 JIAF COc1ccc(OCn2ccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)cc1 587661486 PMIBPDNNVKTIIX-UHFFFAOYSA-N 470.460 4.133 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4cnn(C)c4C)on3)c(=O)c3ccccc23)c(O)c1 587667924 VLDAIXAEGUAHLT-UHFFFAOYSA-N 498.543 4.001 0 1 JIAF C[C@@H]1CN(c2cccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)S(=O)(=O)C1 587843812 KKTMACOZRHXOHN-LKBUQDJMSA-N 467.404 4.172 0 1 JIAF COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12c1ccc(F)cc1C[C@@H]1CCCN12 963106939 NGOHATLWNPOJFK-PUUVEUEGSA-N 488.600 4.211 0 1 JIAF CCOC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@]12c1cccc(Br)c1CCN2C 963271511 UXEVZRSBSUTKKV-ZJSXRUAMSA-N 457.412 4.218 0 1 JIAF CN1CCc2cn(C)nc2[C@]1(c1cccc(Br)c1)c1ccccc1CN1CC=CC1 963953970 DYUVGSZGQUZJFJ-VWLOTQADSA-N 463.423 4.334 0 1 JIAF COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc([C@@H](OC)C3(C)COC3)c(Cl)c2C1=O 1772594175 MCMKAVXRKBSUCL-HXUWFJFHSA-N 481.376 4.334 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)N(C)C)[C@H]2C 1772612623 NNRCOKXZVAPOJH-INIZCTEOSA-N 488.583 4.224 0 1 JIAF CS(=O)(=O)NCc1ccc2c(-c3cccc(C(N)=S)c3)cn(CCCC(F)(F)F)c2c1 1857618478 KIYLYJSXUROZHL-UHFFFAOYSA-N 469.554 4.334 0 1 JIAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1 1857620301 XANXBCMPWPUNSZ-OAQYLSRUSA-N 492.624 4.405 0 1 JIAF COC(=O)C(=C1OC(=O)C(c2ccc(OC)cc2)=C1O)c1cc(Cl)c(OC)c(Cl)c1 2356487133 QDZNBMMQDUVSEQ-UHFFFAOYSA-N 451.258 4.421 0 1 JIAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=COC(=O)O[C@]23C(=O)N[C@H](Cc2ccc(O)cc2)[C@H]3[C@@H]1C 2356721018 QOOQHQWQVSYXFV-KDVYEBBDSA-N 479.573 4.468 0 1 JIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4051630 AXTSTTYANLWPRZ-CKUXNOBLSA-N 452.913 4.291 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153704 HKVZKZKDRAYNDO-PMWMKWCKSA-N 463.578 4.038 0 1 JIAF COc1ccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(Cl)c4C)c32)cc1OC 8673975 TWFODXGYGVDAPH-UHFFFAOYSA-N 480.952 4.422 0 1 JIAF COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1 13559411 CVOJFSBJHSHLQV-UHFFFAOYSA-N 458.946 4.145 0 1 JIAF in-vitro COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(C(=O)OC)c1 13587572 QLWCQCIJJKADIY-UHFFFAOYSA-N 453.925 4.237 0 1 JIAF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CF 28134857 OJKUREGQWWDLDK-LQHZEQFVSA-N 482.571 4.434 0 1 JIAF COc1cc(C(=O)c2c(N)sc3c2CCN(C(=S)NC2CCCCC2)C3)cc(OC)c1OC 40973913 GLVUUJONLZKJIR-UHFFFAOYSA-N 489.663 4.152 0 1 JIAF Nc1nccc(-c2ccc3nc([C@@H]4COc5ccc(C(=O)NCCc6ccccc6)cc5C4)[nH]c3c2)n1 49048854 BUEXWESZVKFREU-QFIPXVFZSA-N 490.567 4.293 0 1 JIAF CC(=O)N(Br)C1(C)CCC(C(C)(C)NC[C@H](O)COc2cccc3[nH]ccc23)CC1 89455065 OOCYDHRUXZVRQG-OTQYULQBSA-N 480.447 4.383 0 1 JIAF O=C1N(c2ccccc2)c2nc(-c3ccccc3O)[nH]c(=O)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103223507 PSXIWOLZVVMAMC-REWPJTCUSA-N 471.561 4.406 0 1 JIAF Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(Cl)ccc2ONC(C)(C)C)n1C[C@H]1CCCO1 113478492 DAMSYCWXCVQWHU-IXPCLDGGSA-N 463.022 4.380 0 1 JIAF Cc1ccc(-n2nc([C@@H]3CCCN(Cc4cccnc4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145897981 JPFQECXNUPIGOX-JOCHJYFZSA-N 492.587 4.250 0 1 JIAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2cc(Cl)ccc2Cl)c1 148404549 NDOPMVYGXSPZQU-UHFFFAOYSA-N 457.360 4.109 0 1 JIAF COc1ccc(F)cc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694863 MKGGSNRMAQDKEQ-RTWAWAEBSA-N 450.466 4.378 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(OC4CC4)c3)c2)c2cncnc21 169707645 VXBJDBKMVAKHFE-UHFFFAOYSA-N 455.518 4.361 0 1 JIAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)s2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720823 IFZWTCBTBLVFAW-LEWJYISDSA-N 457.962 4.398 0 1 JIAF COc1ccc(OC)c(-c2nc(C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl)ccc2OC)c1 261191471 ZJGZQKACLHUGJK-IBGZPJMESA-N 470.909 4.374 0 1 JIAF COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccc(OCCCCC4CCNCC4)cc23)C(=O)O)cc1 473136363 QHVXUJSWYRYYOK-SANMLTNESA-N 493.604 4.151 0 1 JIAF O=S(=O)(Oc1cccc(F)c1)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 584905682 PJRYBICUCUOQQX-YZUZCNPQSA-N 454.475 4.096 0 1 JIAF in-vitro O=S(=O)(NCCc1nc2ccc(Cl)cc2[nH]1)c1cc(Br)ccc1Br 586943356 SOSVLTRVEBSLOZ-UHFFFAOYSA-N 493.608 4.262 0 1 JIAF CCn1ccnc1[C@]1(c2ccc(I)cc2)CC(=O)c2cc(C)cc(N)c2O1 587387597 VDGLYPJTSSVREV-OAQYLSRUSA-N 473.314 4.307 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(I)ccc1O 587572944 XRDWFMVFGBAIDW-PXNSSMCTSA-N 460.223 4.405 0 1 JIAF CC(C)OC(=O)N1CCC(n2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CC1 587582640 QPRAUSCKZBXAFS-DHLKQENFSA-N 477.517 4.474 0 1 JIAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)cc1 587787470 VYXYFYDYPYFUHN-NHCUHLMSSA-N 477.542 4.316 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCCCC3)nc3ccccn3c2=O)N1 587796090 PEOQFVSUUCBTRL-QKKBWIMNSA-N 471.374 4.210 0 1 JIAF CC(C)OP(=O)(Nc1ccc(-c2cc3ccc(OS(N)(=O)=O)cc3oc2=O)cc1)OC(C)C 653857964 PYMBILFXBMRMIR-UHFFFAOYSA-N 496.478 4.412 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc3ccccc3c2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962622509 CBRMISPAJZIPDD-JMQGSBJISA-N 461.558 4.499 0 1 JIAF COc1ccccc1[C@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962637453 LXHWBIPLEDPOOT-NNIYEDBRSA-N 493.478 4.327 0 1 JIAF Nc1cc2c(cc1Cl)[C@]1(N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)c1ccccc1C2=O 962761888 HRZQOOQYNSRXGP-NZQKXSOJSA-N 456.851 4.404 0 1 JIAF CCOC(=O)[C@]1(c2cc(C3OCCCO3)ccc2OC)N[C@H](CC)Cc2c1[nH]c1ccccc21 962954975 RMLRTEPGHCAIAD-DNOBIOAJSA-N 464.562 4.343 0 1 JIAF C[C@]1([C@H]2CCC(=O)O2)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963587887 YKJVFCUTSYAAHI-PXDATVDWSA-N 497.473 4.279 0 1 JIAF O=S(=O)(NC[C@]1(O)C[C@@H](c2ccccc2)Oc2ccccc21)c1cccc(Br)c1 1857594328 AFFFNNZKUVBKJA-FCHUYYIVSA-N 474.376 4.139 0 1 JIAF Cc1ccc(/C=C/C(=O)N(C)Cc2ccccc2N(CCO)S(=O)(=O)c2ccc(C)cc2)cc1 1857612165 QIKYZGWLMOPNMD-SAPNQHFASA-N 478.614 4.163 0 1 JIAF COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1 1857770900 PCDFANSJRMWJQN-OAQYLSRUSA-N 476.916 4.481 0 1 JIAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)[C@@H]1[C@@](C)(C1CCCCC1)CC[C@H]2O 2356367186 XVCSZQDXRLEFQM-XALLFXMZSA-N 462.627 4.316 0 1 JIAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)CC1 2356586774 NSVRZISPMRJNOX-WTXSQQOKSA-N 491.650 4.055 0 1 JIAF O=C1NCN(c2ccccc2)C12CCN([C@@H](CCc1ccccc1)c1nnnn1C1CCCCC1)CC2 72134071 BXOUEUFGJQBBDO-SANMLTNESA-N 499.663 4.281 0 3 JIAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2 95602393 MHJIGQZNOFKBCG-ZBLYBZFDSA-N 464.562 4.260 0 3 JIAF COc1ccc(-c2[nH]c3ccccc3c2CCNC[C@H](O)COc2ccc(O)cc2)cc1OC 1545763 BNUWTRKFLMMITA-FQEVSTJZSA-N 462.546 4.130 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)c1 4075429 YKMKJOIOZKWVQC-NOZRDPDXSA-N 479.602 4.282 0 1 JIAF CN(CCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)c1ccccc1 4201931 BSHUDXWDVQBYFA-IZZNHLLZSA-N 489.616 4.155 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3cccc(C(F)(F)F)c3)=NO2)cc1 13489871 PPJMRHGWBDKEIS-HXUWFJFHSA-N 489.475 4.152 0 1 JIAF COc1ccccc1-c1cc(COc2cccnc2)ccc1C(=O)N[C@@H](CCSC)C(=O)O 27428872 MHYPUQIQKQUZDY-QFIPXVFZSA-N 466.559 4.272 0 1 JIAF COc1cc(C2=NN(C(=O)COc3cccc4ccccc34)[C@H]3CCC[C@H]23)c(C)cc1OCC(=O)O 40567186 AXFSDLFEXBSRTF-UNMCSNQZSA-N 488.540 4.414 0 1 JIAF CCOc1ccccc1N1CCN(CCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 40952179 ZFKARVJYVCGJKP-UHFFFAOYSA-N 471.605 4.188 0 1 JIAF in-vitro CONC(=O)c1ccc(C)c(Nc2nc(NC[C@H]3CCC[C@@H](CN)C3)nc(N[C@@H](C)C(C)(C)C)n2)c1 58541291 LIOSOHYHQPDMTM-OTWHNJEPSA-N 498.676 4.238 0 1 JIAF CCOC(=O)C1=C(C)NC(=N)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 64549233 KMYJURHAXOQGLR-OAQYLSRUSA-N 480.366 4.308 0 1 JIAF COc1ccc(-c2cnc(N3CCN(C(=O)N4CC[C@H](c5cn[nH]c5)C4)c4ccccc43)nc2)cc1 71318227 RHSTYEXBNNRSAD-FQEVSTJZSA-N 481.560 4.443 0 1 JIAF in-vivo O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2ccc(Cl)cc2)n1 82080872 DRCFPMOFXRWXOQ-QFIPXVFZSA-N 497.064 4.407 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cc(OC)c(OC)c(OC)c1 82144381 OQPXJBFTTLMWIN-OAHLLOKOSA-N 494.548 4.039 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 82198725 CSJNPBTWTJBWQG-ACIOBRDBSA-N 496.585 4.176 0 1 JIAF O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(OC2CCCCC2)cc1 84596566 HXARCIBZLWXGCT-VWLOTQADSA-N 476.577 4.004 0 1 JIAF O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)c(F)c1 95572632 OJWOIBDHQBDTRR-UHFFFAOYSA-N 472.557 4.454 0 1 JIAF O=C(C[C@H](c1ccc(Cl)cc1)C(C(=O)O)C(=O)O)c1ccc(I)cc1 95576976 VJUSPFWUHVHFOX-CQSZACIVSA-N 472.662 4.087 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C 95687477 OQFYOXMSAHGAGX-MPCDZSKCSA-N 485.600 4.294 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95689338 KXFHRBKAIONQAO-YPCDYVTLSA-N 496.652 4.224 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O 95833691 ALVYOVUUQJABQS-NXMSCROESA-N 498.599 4.032 0 1 JIAF O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccnc2ccccc12 96921386 MKMRDYSRKPIFJF-UHFFFAOYSA-N 468.586 4.269 0 1 JIAF O=C(O)c1ccc(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)cc1 103298301 UYIHXSMNIGWVLX-UHFFFAOYSA-N 453.361 4.229 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(Br)s1 146099603 JPKYEQVNZPQVSC-DZGCQCFKSA-N 480.428 4.348 0 1 JIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](C)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1 147748801 YSXLMHSWPPNNLQ-GJECAEJISA-N 488.650 4.063 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1 169303678 RDXHNMQEIFELHZ-UHFFFAOYSA-N 466.544 4.267 0 1 JIAF CN[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cc(F)cc(Cl)c1 199681363 XNBPLAVTZPNVSY-RPWUZVMVSA-N 481.033 4.048 0 1 JIAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 261119021 JFNSTQOJRFLZLL-GDHSQPOBSA-N 487.566 4.051 0 1 JIAF COc1cc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)ccc1-c1cccc2[nH]nc(N)c12 299866616 PECWPLBTIDFGFH-UHFFFAOYSA-N 459.481 4.317 0 1 JIAF O=C(Nc1nc(Cc2nc3ccc(I)cc3[nH]2)cs1)c1cccc(O)c1 587019572 OHUOXSORJOVPAU-UHFFFAOYSA-N 476.299 4.173 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2c(F)cnc(Br)c2[nH]1)c1ccc(F)cc1 587170386 ATTONVXUAUAEJV-UHFFFAOYSA-N 465.279 4.466 0 1 JIAF CN1C(=O)CS/C1=C/[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587372523 JIJGRXXTDVVRBH-PVBPOBASSA-N 451.475 4.425 0 1 JIAF COc1ccc([C@]2(CS(=O)(=O)c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587409217 QOUOQWIUDPQXOZ-RUZDIDTESA-N 451.544 4.229 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O 587516538 CXOONYNDPPTTJF-YUDQIZAISA-N 493.515 4.258 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(CO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598106 WGORDRUXQJOILB-RXFWQSSRSA-N 467.518 4.283 0 1 JIAF O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603756 PELSKOWXRAAOCU-SVEHJYQDSA-N 478.456 4.469 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587682988 MQGUISLHKFDOLH-NTCNTBNZSA-N 470.136 4.089 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587760192 JNFMKVBELCEMTD-SITXIIOYSA-N 454.384 4.014 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587769654 YVXYHCUGCYLIPW-OYHNWAKOSA-N 476.390 4.490 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587839733 IBMBQVWIWBDDGZ-SPLOXXLWSA-N 469.420 4.464 0 1 JIAF COCC1CCN(c2nc(C(=O)CN3CCCC3)nc3scc(-c4ccccc4)c23)CC1 653662930 OESKNEJFRIYRKQ-UHFFFAOYSA-N 450.608 4.500 0 1 JIAF Nc1cccc2c1[C@]1(C[C@@H]2O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963005067 GJYKDIUXNQZRAE-BCQCSXDESA-N 487.943 4.236 0 1 JIAF COCCN1C=C[C@]2(NCCc3cc4cccc(OC)c4nc32)[C@@H](Cc2ccc(Cl)cc2)C1=O 963059288 QLQDHFPUOACCGU-CUNXSJBXSA-N 477.992 4.099 0 1 JIAF CN1C=C(C(=O)O)[C@@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(Cl)ccc21 963171590 JWCOUZXATAMIAQ-XOBRGWDASA-N 487.261 4.273 0 1 JIAF O=C(O)[C@@H]1Cc2occc2[C@H](c2ccc(O)nn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963200463 QPUPIJIDJOCOIQ-WIOPSUGQSA-N 483.480 4.125 0 1 JIAF COc1ccc(NC(=O)c2ccc(N3CCOCC3=O)cc2)c(C(=O)Nc2ccc(Cl)cc2)c1 1857541689 RATPSKVJSGJTMF-UHFFFAOYSA-N 479.920 4.216 0 1 JIAF COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)c(F)c23)CC1 1857567929 UGXUKAATVWVURM-UHFFFAOYSA-N 450.558 4.467 0 1 JIAF C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(-n5cccc5)c4s3)CC2)O1 1857616537 ZCLCMIALYJYYNU-ZDUSSCGKSA-N 451.470 4.198 0 1 JIAF C[C@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@](C)(CO)[C@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1ccccc1 2356312891 MTZSPNYAHBMZJD-LYJNLZDQSA-N 494.632 4.496 0 1 JIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356378198 ZSCBECQRTLSVSE-VWPQPMDRSA-N 463.582 4.062 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc(OC)c(OC)cc2-c2c(ccc(OC)c2OC)C[C@H]2C(=O)OC[C@H]12 2356699386 QMOKBKGBBBPRIE-YDIMBITNSA-N 482.529 4.284 0 1 JIAF COc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OCC(=O)NC(C)(C)C 8443914 JWDIUBBLFKOLST-UHFFFAOYSA-N 465.344 4.062 0 3 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61905650 KFILLRBVBMWWRE-DEOSSOPVSA-N 476.545 4.122 0 3 JIAF CCOC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@@H]1c1ccc(OC)cc1 604043 LCNLJVWYYVXGMI-LEWJYISDSA-N 462.543 4.118 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079390 FJFKPXQZWQUDLH-LSQMVHIFSA-N 481.955 4.487 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCN(CC)CC 4152040 MPQWDORVNWZNIG-NOZRDPDXSA-N 453.583 4.034 0 1 JIAF COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 4334418 HEBAKSTWPXFXEQ-HSZRJFAPSA-N 484.568 4.079 0 1 JIAF O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 6745853 ROYPFGQMSMXLRB-UHFFFAOYSA-N 489.885 4.364 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C(=O)c3ccccc3)cc2)CC1 13526188 QHYONRIMRKDWFG-UHFFFAOYSA-N 471.601 4.258 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)cc2n(CCC)c1=O 13678724 OYEIVOSTIBNOSC-UHFFFAOYSA-N 490.560 4.004 0 1 JIAF O=C1NCCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 22940842 HSNXEFAUYFXJAP-VWNXMTODSA-N 456.993 4.089 0 1 JIAF Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)oc2ccc(Cl)cc12 26727573 KGCXXBXMVBYUPH-UHFFFAOYSA-N 456.955 4.153 0 1 JIAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@H](O)c4ccccc4Cl)cc[nH]c3=O)nc12 28703494 KOLLAAGGKODJFJ-FQEVSTJZSA-N 460.925 4.211 0 1 JIAF COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cn3)c2cc1OC 40379996 KABWMLBFENPJRD-UHFFFAOYSA-N 474.542 4.495 0 1 JIAF Oc1ccc(CCCNc2nc(NCc3cccc4ccccc34)nc(N3CCCNCC3)n2)cc1 45335373 ZNVIRQKNNNAVBQ-UHFFFAOYSA-N 483.620 4.187 0 1 JIAF COC1(c2ccc(NC(=O)[C@@H]3CCc4cc(F)cc(-c5c(C)nn(C)c5C)c4O3)cn2)CCOCC1 45373901 MKTSLYJQUBOCAI-QFIPXVFZSA-N 494.567 4.222 0 1 JIAF CN(C)Cc1cccc(-c2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)c1 71341095 NJRNCXIXAUJCEU-UHFFFAOYSA-N 466.585 4.318 0 1 JIAF COc1cc(-c2[nH]c(=O)c3[nH]c4cc(O)c(OC)cc4c3c2-c2ccc(O)c(OC)c2)ccc1O 72111379 JBBWOKCEQQJMJY-UHFFFAOYSA-N 474.469 4.486 0 1 JIAF CCOc1nn(Cc2ccc(OC[C@@H]3CSC(c4ccccc4)=N3)cc2)cc1CCC(=O)O 84756644 OELJCSIKUFRAPV-OAQYLSRUSA-N 465.575 4.288 0 1 JIAF in-man CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCc1ccccc1)[C@@H](C)CO2 95687085 MUZSUMAYYRPTFF-SWYRRKHMSA-N 481.637 4.084 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95690222 WREZSNUYDZQHHD-DYLHXGEVSA-N 479.621 4.155 0 1 JIAF CC1=N[C@H]2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccc(F)cc3)C[C@H]2O1 96284548 WDPTXUVLMFMBCH-JTHBVZDNSA-N 450.489 4.222 0 1 JIAF CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)n1C 96937673 JYLDQNJVYNLWGN-UHFFFAOYSA-N 456.583 4.248 0 1 JIAF O=C1NCCN1CCNCc1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1 114592018 CMDFDKCCKHDYKA-UHFFFAOYSA-N 457.456 4.070 0 1 JIAF COCCNc1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3C)c2n1 148259990 ZJQJDTXINMLVBG-UHFFFAOYSA-N 476.541 4.068 0 1 JIAF NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(C4(N)CC4)cc3)n21 207240052 NEORABJLFZZFEQ-SFHVURJKSA-N 470.495 4.302 0 1 JIAF CNC(=O)c1cnc(Nc2ccc(C(F)(F)F)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC 213526601 WIXZZUOTUAIJAZ-UHFFFAOYSA-N 498.469 4.146 0 1 JIAF C[C@@H]1O[C@H](SCCCc2ccc(C(F)(F)C(F)(F)c3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O 253852680 MQUREFZLPJNJOK-UURVTBTISA-N 474.516 4.064 0 1 JIAF COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OCC=C2 253995360 LMOIMHSPFQECJG-QHCPKHFHSA-N 454.523 4.081 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](S(C)(=O)=O)CC4)nc3cc2Cl)CC1 261163861 RIQBOXPEDVGJOO-WEHONNDLSA-N 471.092 4.196 0 1 JIAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587093170 XGXYIVRSZDHDSK-SNVBAGLBSA-N 460.865 4.147 0 1 JIAF O=S(=O)(Nc1cc(-c2nc3c(S)nc(S)nc3[nH]2)ccc1Cl)c1ccc(F)cc1 587170339 AGOYAIDKKBLKMW-UHFFFAOYSA-N 467.960 4.191 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5cn[nH]c5cc4[nH]2)cn3C2CC2)C1 587171987 BXYUUWXOGDOUTA-HNNXBMFYSA-N 471.540 4.213 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CN1CCOCC1)(c1ccc(Br)cc1)CC2=O 587458313 RQKHCSKWWVRSAU-QHCPKHFHSA-N 460.368 4.300 0 1 JIAF NC(=O)C1CCN(C[C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587547655 MWZMZDKVPNRYCW-WNCULLNHSA-N 492.959 4.100 0 1 JIAF Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ncccc23)c1C 653822818 KUJTXHRJRSLJKZ-GOSISDBHSA-N 453.564 4.180 0 1 JIAF CC(C)c1nn(C)c2c1[C@@](c1ccc(F)cc1F)(c1ccccc1CN1CCN(C)CC1)NCC2 962907667 IEDNAEZFQNOOCH-NDEPHWFRSA-N 479.619 4.007 0 1 JIAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1cc(Br)ccc1O[C@@H](C)C(=O)O 963056842 NGUIHTDIVCKMPM-LAJNKCICSA-N 457.324 4.093 0 1 JIAF COc1cc(OC)c2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@@]21NCCc2ccc(O)cc21 963352128 JHRPRULSRQSBQM-HHHXNRCGSA-N 461.514 4.249 0 1 JIAF COc1cc2c(cc1OC)[C@]1(C[C@H]3C[C@@H]3C(=O)C1(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807984 NVRPIJGWKBEYON-CHRHUSMYSA-N 486.568 4.283 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(CC(=O)Nc3ccc(Cl)cc3)CC1)C2 1772619539 QMKKBZBPBRGAAT-GOSISDBHSA-N 456.970 4.453 0 1 JIAF Fc1ccc(/C=C/c2nc3ccc(Br)cc3c(=NCCCN3CCOCC3)[nH]2)cc1 1857553026 LFBCZSIXDJJWRH-RUDMXATFSA-N 471.374 4.258 0 1 JIAF COc1cc(OC)cc(-c2nc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)no2)c1 1857559140 QANDYBHVCAALCU-UHFFFAOYSA-N 465.941 4.278 0 1 JIAF O=C(CSC(=S)N1CCN(c2ccccc2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1 1857565518 XCHAHCFQRAOMHZ-UHFFFAOYSA-N 491.642 4.113 0 1 JIAF Cn1ccc(C(=O)N2CC[C@@H](CN3C(=O)C4(CC4)N=C3c3ccc(-c4ccc5occc5c4)cc3)C2)n1 1857637402 STABSNWXXGZDCY-LJQANCHMSA-N 493.567 4.117 0 1 JIAF COc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2-c2ccc(OC)c(OC)c2)cc1OC 1857648199 WKJQIWSYDXRJIH-UHFFFAOYSA-N 463.412 4.449 0 1 JIAF CCCCCn1nc(C(C)(C)C)cc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 1857762217 MEQWMRNDJVOANX-INIZCTEOSA-N 466.623 4.301 0 1 JIAF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CCC3=C4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356565591 DRPDWXHSTXAORU-ZXKFDJJCSA-N 452.591 4.493 0 1 JIAF C[C@H](CC(C)(C)C(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356827439 HQPHGZUTNNVZLH-GOABUYDZSA-N 477.686 4.230 0 1 JIAF O=C(Nc1cccc(Cl)c1)C1=CN2CCN(Cc3ccccc3C(F)(F)F)C(=O)N=C2O1 205211891 KDYBLPFZBCAKSF-UHFFFAOYSA-N 464.831 4.463 0 3 JIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4043046 RODCIKNAXKGQTH-XNMGPUDCSA-N 476.621 4.097 0 1 JIAF CCCC[C@@H](/C=C(\C)C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C 13583085 XAAJUZLUTMAFIK-FHORHEEPSA-N 487.685 4.131 0 1 JIAF CC(C)([C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1)S(=O)(=O)c1ccccc1 13740491 RITCCFCLZYDHBX-GUKQPVDHSA-N 459.564 4.175 0 1 JIAF COc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O 14965067 ZIVNAJURFUWIOI-UHFFFAOYSA-N 470.272 4.356 0 1 JIAF O=C(O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 26567564 ZJZMDMIRZXEQES-NOTUOJBMSA-N 498.579 4.472 0 1 JIAF Cc1cccc(NCN[C@H]2N=C(c3nccs3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 27656473 JDYKYAAEGHKWPH-QHCPKHFHSA-N 475.618 4.236 0 1 JIAF O=S(=O)(N[C@H]1[C@H]2CC[C@@H]1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1 28117458 JLUUIRBCSWTDEQ-QIFQUPMBSA-N 493.094 4.219 0 1 JIAF Cc1cc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c(C)c1 34858032 DKOOPOSUHVBUFN-UHFFFAOYSA-N 491.657 4.048 0 1 JIAF COCCN1C(=O)CC[C@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O 40974882 BIKSUAIHZAPQMH-SANMLTNESA-N 499.449 4.395 0 1 JIAF CCCn1c(=O)nc(O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc21 53276679 CZMNVKKOAPTUHV-UHFFFAOYSA-N 497.349 4.287 0 1 JIAF COc1ccc2c(c1)CCC[C@@]21CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1 64549081 UYVCLAKGXPJPHJ-DEOSSOPVSA-N 453.612 4.249 0 1 JIAF COc1c(C)cnc(C[S@@](=O)c2nc3cc(N4CCCCC4)c(NC(=O)C4CC4)cc3[nH]2)c1C 72173631 QUQKVBFEJQVVOB-UMSFTDKQSA-N 481.622 4.230 0 1 JIAF O=C(Cn1c(=O)ccc2cc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1 72181755 CRWXJGJNJZPMRW-UHFFFAOYSA-N 498.284 4.268 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1c(-c2ccccc2)noc1C 82214020 YURQXOKDUQSZND-ZEQRLZLVSA-N 491.588 4.375 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@H](OC)CN(C)C2=O 95681097 KSGMCQNGSPAWRQ-XMERXJNXSA-N 497.636 4.050 0 1 JIAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C 95688033 WONKMOQXODRZRA-AXHZCLLHSA-N 496.608 4.073 0 1 JIAF COc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1 169334325 YINQEOZMVIHPFU-VJBWXMMDSA-N 478.549 4.344 0 1 JIAF CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(C(C)(C)C)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1 169768376 NNWNHKGYQAUGQH-QLZABZSJSA-N 493.648 4.147 0 1 JIAF COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(-c4cccc(-c5nnn[nH]5)c4)cc23)c1 261099314 FYSBYKJZMFYIMW-UHFFFAOYSA-N 451.490 4.241 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)CC2)cc1 586954697 HXQGTUGZCJBKPT-UHFFFAOYSA-N 481.666 4.006 0 1 JIAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2ccc(I)cc2[nH]1 587042021 GUJAQWBDTNBDBC-AWEZNQCLSA-N 455.708 4.476 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc1C(C)C)O2 587384517 LPAYLFCTUGWBPH-HXUWFJFHSA-N 498.580 4.399 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)c(I)nc1Cl)[C@@H](C2)C3=O 587427149 HBIZPCUYQRLGTF-RTHLEPHNSA-N 462.070 4.490 0 1 JIAF COCCC[C@@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577722 LKMOQFQQRPWQNI-BLRRAGTOSA-N 457.523 4.432 0 1 JIAF CC(C)(C)OC(=O)N1CCOC[C@@H]1C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582530 LZIGWAJTUISDHF-RGIAPHJHSA-N 455.507 4.139 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1(C)C 587769102 NHZFFCJKZMOBLX-LPCJOIQWSA-N 485.394 4.136 0 1 JIAF COc1ccc([C@@H]2CC(c3c(C)oc4c(OC)c5occc5c(OC)c4c3=O)=NN2)cc1OC 1772621310 YTYCPXOEANWMNK-HNNXBMFYSA-N 464.474 4.321 0 1 JIAF C[C@@H](C(=O)Nc1cncnc1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772643402 SQGWFWQUUGGPSF-LYHRCORUSA-N 495.530 4.306 0 1 JIAF COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)C5CCCC5)CC4)ccc3n2)cc1OC 1857535396 OVBHLFXSUKWIRR-UHFFFAOYSA-N 467.591 4.380 0 1 JIAF COc1cccc(-n2nc(C(=O)Nc3ccccc3OC)nc2-c2cc(OC)c(OC)c(OC)c2)c1 1857746063 DXRPRFASPXCHFX-UHFFFAOYSA-N 490.516 4.230 0 1 JIAF Cc1ncn(CC2CC2)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)CCO2)n1 1911583290 VCUCMPGZYXJLAL-MOPGFXCFSA-N 488.514 4.398 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCN1CCCC1=O 4296869 IMVIGYKZCBOETQ-VWNXMTODSA-N 487.959 4.098 0 1 JIAF COc1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2cccc(C(=O)O)c2OC)cc1 6041466 YLLOTZQZGMJJGS-HYBUGGRVSA-N 492.553 4.114 0 1 JIAF COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(OC(C)C)cc3)C1)CC2 13558942 FGPFKKBVVGHQQB-JOCHJYFZSA-N 482.621 4.423 0 1 JIAF Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1 13587690 NMMVSWFBRHRYSZ-QHCPKHFHSA-N 490.622 4.192 0 1 JIAF COc1ccccc1N1CCN(Cc2c(Br)sc3nc4ccccc4c(=O)n23)CC1 13780724 ZNRUMNDOENIQQE-UHFFFAOYSA-N 485.407 4.003 0 1 JIAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3cccs3)CC(=O)N21 15956503 RPCORDVOTPIQIQ-PXDATVDWSA-N 457.555 4.123 0 1 JIAF biogenic CCCc1c(OC[C@@H](O)COc2ccc(/C=C3\CC(=O)NC3=O)cc2)ccc(Cl)c1Cl 27202679 CJBHDOIUHRZORV-KMPOOHAWSA-N 464.345 4.195 0 1 JIAF CCN(CC)CC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(Br)cc1 35033975 PPPJYXZGMAMIBK-QHCPKHFHSA-N 461.400 4.282 0 1 JIAF NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCN12 45246058 ZASDNILYUCOUST-JOCHJYFZSA-N 455.415 4.072 0 1 JIAF Cc1ccc([C@@H]2c3c4c(c(-c5ccccc5)n3-c3ccccc3N2C)c(=O)n(C)c(=O)n4C)o1 72120613 JIDDZVVFHRQWKU-HSZRJFAPSA-N 452.514 4.136 0 1 JIAF O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72176987 HJDJKEABRRDIIR-CEXWTWQISA-N 459.333 4.030 0 1 JIAF COCCN(C(=O)c1ccco1)[C@@H]1c2ccccc2C=C[C@H]1N1CCN(c2ccccc2)CC1 84884076 GKBSIMSPQMHQAO-XNMGPUDCSA-N 457.574 4.327 0 1 JIAF O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 95553837 LVBGATFKCZCOLS-KRWDZBQOSA-N 450.347 4.333 0 1 JIAF Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5cccc(F)c5)CC(=O)N4[C@H]3CO)cc2)cc1 95868765 ZKOXKEHKPNNAGI-USZFVNFHSA-N 459.521 4.004 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@@H]21 95888031 DUCVRELIWTZJHA-VTZPFEBOSA-N 497.636 4.035 0 1 JIAF COc1ccc2c(c1)C(c1ccccc1)=N[C@@H](NC(=O)OCc1ccccc1)c1nnc(C)n1-2 96284873 GWZFTXQVWCWFJG-DEOSSOPVSA-N 453.502 4.360 0 1 JIAF CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C(=O)O)CO1 199229833 OMEPRGYJHMWZNI-UHFFFAOYSA-N 469.382 4.187 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC[C@H](C)C3=C(C2)[C@@H](C)CC3)[C@H]1O 238789072 VFGJKAXBDKAONV-XSEZTVDUSA-N 450.616 4.289 0 1 JIAF C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)O[C@@H]1C[C@H](O)[C@@H](CO)C1)C(=O)OC1CCCCC1 299855307 DKKYUOFNPCKNII-NUWVRQNASA-N 491.521 4.329 0 1 JIAF CCOC(=O)c1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2c1 586944309 JVDWLWATBXOULW-UHFFFAOYSA-N 477.542 4.088 0 1 JIAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(OCc4ccccc4)cccc3[nH]2)cc1 586945688 ADZHSJJHOOWNKE-HXUWFJFHSA-N 463.559 4.266 0 1 JIAF COc1cc(OC)c2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2c1 587108813 WTCOAQPRKYDQMO-HNNXBMFYSA-N 455.458 4.125 0 1 JIAF COCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(Br)cc21 587545409 LXUGPNKHZDBXGL-YKSBVNFPSA-N 496.313 4.005 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CS(=O)(=O)c1cc(C(F)(F)F)ccc12 587547624 LZLTZJAPJQPDHH-NQIIRXRSSA-N 462.401 4.055 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)[C@H](O)c4ccc(OC)cc4)[nH]c3c2)cc1 587937172 NRTGWKIMXDWJAZ-WNSKOXEYSA-N 467.547 4.218 0 1 JIAF CCN(CC)C(=O)C1C[C@@H]2CCC[C@H](C1)C21N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699256 IDUQTFMOWOAWOI-CDYUUOESSA-N 470.507 4.333 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C1=COc3ccccc3[C@]13NCCc1ccc(O)cc13)OCC2 963350369 BBYNKLIHDLFVFL-WUFINQPMSA-N 457.526 4.389 0 1 JIAF COC(=O)Nc1n[nH]c2cc(NC(=O)N[C@H](c3ccc(Cl)c(Cl)c3)c3cnco3)ncc12 1772604549 DXROURYPLGKHPW-MRXNPFEDSA-N 476.280 4.342 0 1 JIAF COc1cccc(C(=O)NC[C@H](c2cnc(C(F)(F)F)nc2)N2CCC(F)(F)CC2)c1Cl 1772637520 CDVMQTMWWHAWGZ-CQSZACIVSA-N 478.849 4.360 0 1 JIAF Cc1ccc(C(=O)Nc2cccc3c2CC[C@@H]3N2C[C@@H]3CC[C@H](C2)N3C(=O)C2CCCC2)cn1 1857569726 ZJHYFBJLRBSFNY-VRUMLPLGSA-N 458.606 4.495 0 1 JIAF CC(C)(O)[C@@H]1C[C@H](O)[C@]2(C(=O)O)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]23C)O1 2356322838 BXGYSFFJFNFYKT-ZIMSAASRSA-N 467.606 4.168 0 1 JIAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@H](OC(C)=O)[C@H](C)C[C@@]45[C@@H]2CCCN4CCC[C@H]35)ccc1O 2356596833 TVYGMZWWLLUCKQ-XNSSJSHUSA-N 483.605 4.178 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C(=O)CCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(CO)CC[C@H](O)C[C@]12O 2356795680 MIWIXDBRTYAMML-GJHBYAGOSA-N 492.697 4.277 0 1 JIAF CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N3CCOCC3)ccc2O1 758547 LEZHDCADDDODLK-HYBUGGRVSA-N 496.579 4.222 0 1 JIAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764873 JOPYSQPTLMGMKN-UGKGYDQZSA-N 485.625 4.343 0 1 JIAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F 790020 BQLJIMPIUYQTKO-ZJSXRUAMSA-N 493.604 4.101 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)cc1OC 4211832 LDNBYZLHHFYRBS-GMAHTHKFSA-N 454.910 4.401 0 1 JIAF CC[C@@H]1O[C@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@](C)(CC)[C@H](OC(C)=O)C3=C3OC(=O)C=C1[C@@H]32 5923040 VYYRJRLCQZXBHV-QGIOTFACSA-N 458.551 4.228 0 1 JIAF COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 13802555 COUOPYDUWJXPLJ-MHZLTWQESA-N 476.600 4.262 0 1 JIAF C/C=C(/C)C(=O)O[C@H]1c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C[C@H]2C(=O)OC[C@@H]21)OCO3 14715054 IIEOCQLKEFBZIS-NNHVMVMDSA-N 496.512 4.004 0 1 JIAF COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3ccccc3)c2=O)cc1 25423249 JNBZVYWEKYFPRY-MSOLQXFVSA-N 473.533 4.152 0 1 JIAF biogenic CCOc1cccc2c1C(=O)N(Cc1cc(Br)ccc1NC(=O)c1ccccn1)C2=O 28948848 FPLBAZPQICLDPO-UHFFFAOYSA-N 480.318 4.291 0 1 JIAF COc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 34858022 WPPMPTINCXPLQI-UHFFFAOYSA-N 485.509 4.425 0 1 JIAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ncccc2F)CC1 35985554 PGCXDURHYABITF-UHFFFAOYSA-N 488.412 4.031 0 1 JIAF CCOC(=O)c1c(NCC[C@@H]2CCCN2C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 40933134 SFSVPKUSQYRTIX-IBGZPJMESA-N 478.618 4.431 0 1 JIAF O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)n1 43017180 VCSWHHJKIBZJAS-UHFFFAOYSA-N 486.332 4.310 0 1 JIAF CC(C)(C(=O)c1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1)c1ccccc1 43152962 GESMLOLDXJKZBV-UHFFFAOYSA-N 468.918 4.253 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccsc3)c2)s1 45303027 LRNMPCFDOPFHIX-UHFFFAOYSA-N 461.678 4.141 0 1 JIAF CCCCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 45336567 WXPYTMJOYLOZQS-UHFFFAOYSA-N 479.383 4.222 0 1 JIAF Cc1cc([C@H](OC[C@@H](O)Cn2ccnc2)c2ccncc2)c2cc(Br)ccc2n1 49089384 FYRJDJUGHLMESD-PGRDOPGGSA-N 453.340 4.064 0 1 JIAF Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1 72125984 IFGNHXBTZHXCAD-UHFFFAOYSA-N 470.390 4.480 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(F)c3)cc2)cc1)C(=O)O 73139857 KQIHNYZYABCSQP-HSZRJFAPSA-N 457.523 4.459 0 1 JIAF CC(C)CCc1ccc([C@@H](O)CNc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)cc1 73222673 AZFQETDAYCBMAV-KYJUHHDHSA-N 492.660 4.484 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCc2ccccn2)co1 82069239 FFLVIOZHBXPVIO-HSZRJFAPSA-N 455.514 4.172 0 1 JIAF COc1cc(/C=C2\CCCN3C[C@H]([C@H](O)c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1 95574595 MKCTWUJBJTWLGJ-GOPWLPHBSA-N 480.515 4.393 0 1 JIAF OCCN1[C@H]2CC[C@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299351 OTXSLTBIOFQJDD-PMACEKPBSA-N 465.561 4.037 0 1 JIAF c1coc(CNc2nc(NCc3ccc(C4CCCCC4)cc3)nc3c2ncn3CCc2nnn[nH]2)c1 103246533 BBTOVYYWQLMILK-UHFFFAOYSA-N 498.595 4.447 0 1 JIAF COc1ccc(C(=O)Nc2cccc([C@H](CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1 114344290 WPDWJWPDAWEUDW-DEOSSOPVSA-N 498.587 4.095 0 1 JIAF COc1ccc2oc(C(=O)NCC[C@@H](O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1 169702870 ZMTGTGUFQFSUCN-QGZVFWFLSA-N 492.403 4.051 0 1 JIAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@H]3CCc4ccccc4[C@@H]3C2)CC1)c1ccccc1 253703345 ORPLAJNEPSJMDF-WNLYKICVSA-N 451.636 4.262 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1cccc(F)c1)N(C(=O)Cn1nnc2ccccc21)[C@@H]1C[C@H]2CC[C@H]1C2 473094045 VGLWTRIQLANXII-RQDMQHKKSA-N 477.584 4.244 0 1 JIAF CCOC(=O)c1ccc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 586938454 VUAMRGRKQIFAOU-SFHVURJKSA-N 461.609 4.129 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(S(C)(=O)=O)ccc4[nH]3)cc2)c1C(F)(F)F 587115471 VXUCYHCLEHXOHY-UHFFFAOYSA-N 478.452 4.015 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587178454 BOFQVJSRNONZFY-UHFFFAOYSA-N 495.264 4.104 0 1 JIAF C[C@@]1(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349374 UOVITIKCVJKHND-NVQXNPDNSA-N 459.429 4.345 0 1 JIAF COc1cc2c3c(c1)O[C@@](CSc1ncccc1C(=O)O)(c1ccc(F)cc1)[C@@H](C2)C3=O 587426501 CSPBXKIQQWIDOL-UUOWRZLLSA-N 451.475 4.363 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(CCC(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587497827 GYLVDLBIMJHIMQ-JOCHJYFZSA-N 456.457 4.354 0 1 JIAF O=C1C[C@]2(C[C@@H](NC(=O)C(F)(F)F)c3cc4c(cc32)OCO4)Oc2c1ccc1c2CCCC1 587502105 TUBHFQYDLGJSCW-HXOBKFHXSA-N 459.420 4.278 0 1 JIAF CC(=O)Nc1sc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1C(=O)O 587614320 RUCFIZVKDGTVHV-SBUREZEXSA-N 453.472 4.296 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](C(=O)O)Oc3ccc(Br)cc32)N1 587688078 WFNIDGXVELNZFE-YZYVNEJNSA-N 485.147 4.364 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cc(F)ccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587720967 USHPIXGVWCLJHI-CFMSYZGJSA-N 456.258 4.042 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(OC)cc21 587765637 CQMFZXLEXZNHQS-YTEVENLXSA-N 461.331 4.183 0 1 JIAF C=CS(=O)(=O)N1C[C@H](c2ccccc2)C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 618018372 ZPJPZBJLIIKUPK-IAGOWNOFSA-N 454.470 4.103 0 1 JIAF CCOC(=O)CC[C@@]1(c2cc(OC)c(OC)cc2OC)c2ccc(F)cc2C[C@H]2CCCN21 963101210 JOALBAAUINIWNB-BCHFMIIMSA-N 457.542 4.459 0 1 JIAF COc1cc2c(cc1OC)[C@@]1(CCOCC[C@H]1C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963162524 XCDJDHXYKLUOTO-FYYLOGMGSA-N 464.484 4.169 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(CCC[C@@H]1C(C)=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772841 AQKHERDZLOQNEB-HRFSGMKKSA-N 460.530 4.037 0 1 JIAF COc1ccc([C@]2(CN3C(=O)CCSc4ccc(Cl)cc43)c3nn(C)cc3CCN2C)cc1 963954497 KXTYHRHTQZHJTJ-RUZDIDTESA-N 483.037 4.343 0 1 JIAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(Cl)c3)nn21 1772628764 AJIGCFDMKCYJQX-QGZVFWFLSA-N 456.333 4.485 0 1 JIAF CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1 1772637271 KKPAKKOQIQMQRC-UHFFFAOYSA-N 483.532 4.131 0 1 JIAF C[C@H](c1ccccc1)N1CCc2sc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)cc2C1 1857569590 SSFAJXRFMUPXKH-CJFMBICVSA-N 475.658 4.016 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5cccc(C)c5)c34)C2)cc1 1857609185 ZFWYWIOHMJSXCD-UHFFFAOYSA-N 466.588 4.499 0 1 JIAF COc1ccc(C=CC(=O)O[C@H]2[C@H]3CCCN4CCC[C@@H]5[C@H](C[C@H](C)C[C@@]354)[C@H]2OC(C)=O)cc1OC 2356726372 YXTDBFCJIWOCAS-QMBUWITFSA-N 497.632 4.481 0 1 JIAF C=CC(=C[C@]1(C)CCCC(C)(C)C1)[C@@H]1[C@H](OC(C)=O)O[C@@H]2O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]21 2356844001 NRNPDUZKOOUJSU-NDIMTLHXSA-N 464.555 4.034 0 1 JIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]1(C)[C@@H]3COC(=O)[C@@H]3C[C@H](O)[C@H]21 2356853077 QWAYDMBQPTVTCO-GVZHSBDWSA-N 492.653 4.290 0 1 JIAF COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1 3952188 MIDMGQDYUATQRC-QGCDCVKKSA-N 459.472 4.057 0 1 JIAF O=C(c1cnsn1)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12047515 YUNKNFFGLCSMRF-VWLOTQADSA-N 457.555 4.438 0 1 JIAF C[C@@H]1C[C@H](O)C2=C(CCC(=O)[C@@]2(C)COC(=O)CCc2ccc(O)cc2)[C@@]1(C)CCC1=CC(=O)OC1 13338714 PALAAJUOUBMTDY-BQLXRUDCSA-N 496.600 4.204 0 1 JIAF biogenic O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2 13761679 WNCDONXNUJGEGE-QFIPXVFZSA-N 481.574 4.137 0 1 JIAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N12 15954373 WZIMIWMLZPMWGY-LXFBAYGMSA-N 479.536 4.090 0 1 JIAF biogenic CC(C)([C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1)S(=O)(=O)c1ccccc1 27755264 RITCCFCLZYDHBX-SFKJVKORSA-N 459.564 4.175 0 1 JIAF CC(=O)N1N=C(C2=C(c3ccccc3)[C@H]3C=C(Br)C=C[C@@H]3NC2=O)C[C@@H]1c1ccco1 34858187 PSUOXXJHBIEOEZ-CMKODMSKSA-N 478.346 4.346 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)CC(C)(C)C)c3ccccc23)CC1 35242554 UYKCFWHTXFILEK-UHFFFAOYSA-N 473.639 4.284 0 1 JIAF O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(N2CCNCC2)nc(-c2ccccc2)n1 59264685 BSZHKFDXIOGISY-UHFFFAOYSA-N 493.596 4.477 0 1 JIAF COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5ccc(F)c(F)c5)c(=O)c43)cc2c1 68245838 MOPSJMVERRFXAX-HNNXBMFYSA-N 477.471 4.043 0 1 JIAF CSCC[C@H](Nc1nc(-c2ccc(Br)cc2)cs1)C(=O)NC[C@H]1CCCO1 82192821 DMQHIJGODDQVLK-CVEARBPZSA-N 470.458 4.401 0 1 JIAF CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196345 JEVWFYOGISYSNX-UHFFFAOYSA-N 474.483 4.152 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 82218350 PDYHZRITJPIMBG-FTBPSBKWSA-N 487.625 4.407 0 1 JIAF C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82218383 LBTFALKGGTWMOY-BQQUOAEZSA-N 464.606 4.031 0 1 JIAF CC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3n2C)cc(C(=O)NCCc2ccccn2)n1 95559348 NQCIABFWMPKOJV-LJQANCHMSA-N 469.589 4.382 0 1 JIAF CCCCCn1cc(C(=O)N2CCC[C@H]2C(N)=O)c(=O)c2ccc(Sc3ccccc3)cc21 95577703 MNDIRIBQUNTRFA-QFIPXVFZSA-N 463.603 4.433 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2 95691033 HECXZILGRZYZSJ-WWMYMODYSA-N 487.563 4.184 0 1 JIAF COc1ccc(OC)c([C@H]2NC(=O)NC(c3ccc(S(C)(=O)=O)cc3)=C2c2ccccc2)c1 103262503 MXNLRRAWQYHIRK-XMMPIXPASA-N 464.543 4.030 0 1 JIAF C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)c3ccccc3)cc2)ncc1C(F)(F)F 118179674 CSDWDUQSLKTTMK-ZIAGYGMSSA-N 467.469 4.220 0 1 JIAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](c1ccc(Cl)c(F)c1)[C@@H]1CCCN1 144807536 JXBKCPLIMANGJB-LADGPHEKSA-N 483.975 4.030 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC(C)(C)CN4CCOCC4)cc3)oc2c1 168462049 NZLNXDFVVASMPK-GOSISDBHSA-N 476.577 4.235 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(Cc2ccc(F)cn2)C1=O 201260769 CDZKFLFEPZANTJ-ZSLIBPKHSA-N 476.596 4.247 0 1 JIAF COc1cc2nc(/C=C/c3ccccc3Br)n(CCCN(C)C)c(=O)c2cc1OC 299862770 NXKHEPZOWDGIDR-ZHACJKMWSA-N 472.383 4.298 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@H]2c1ccc(OC)cc1 299881144 NMBRQKGRWJWQEW-JDEZJVPRSA-N 471.550 4.117 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(Br)c(C)c4[nH]3)c2)o1 586922868 DDVHIPXSEQKRRP-UHFFFAOYSA-N 461.341 4.220 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 587048919 CWVCUFMXMYMEBM-VQHVLOKHSA-N 451.914 4.492 0 1 JIAF CCCc1nc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)nn1-c1ccccc1F 587157117 WGSGEYPWWHSDOB-UHFFFAOYSA-N 453.421 4.196 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc(CN=O)cc3)[nH]c12 587190054 ISDCKCQDEQMPIY-UHFFFAOYSA-N 479.479 4.468 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587218829 LOEYELVLINHUFX-QGZVFWFLSA-N 471.485 4.490 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2c(Br)ccc(Br)c2[nH]1 587232519 YJFOFZSTRZTCGL-GHMZBOCLSA-N 459.182 4.124 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2cc(O)ccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587410754 ZAZREUSYJWXAHU-ATVOGRQSSA-N 471.509 4.442 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cc(OC)cc(OC)c3)CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587476002 SEHCWENURZZXHA-LVXARBLLSA-N 451.519 4.215 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CN3CCCC3=O)c(=O)c3ccccc23)c(O)c1 587663348 AQDWDMWOIFXTNI-UHFFFAOYSA-N 490.604 4.438 0 1 JIAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587707009 RYEIFSWGKHRJBX-MLCYQJTMSA-N 462.285 4.412 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(OC)cc21 587772406 VJAGHZCMUCAKTQ-IPQOISQHSA-N 461.331 4.183 0 1 JIAF CCOc1ccccc1-c1cccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587779571 AVLDMVPKQBUJTL-UHFFFAOYSA-N 463.559 4.317 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587795940 JSOMKTQAGOSLIG-MCVWCKRISA-N 464.331 4.126 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 587798777 WCYLWFLSKYPFLI-MPBGBICISA-N 453.315 4.215 0 1 JIAF CCOC(=O)[C@@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180400 LOXSBNICRHZZDQ-LPHOPBHVSA-N 463.786 4.043 0 1 JIAF CCc1ccc(CCNC(=O)c2cc3c(N)cccc3n(Cc3ccc(OC)cc3)c2=O)cc1 1772622122 MCPHTQNBCQQEQY-UHFFFAOYSA-N 455.558 4.176 0 1 JIAF CO[C@@H]1O[C@](C)([C@@H]2CC(C)=C(C)C(=O)O2)[C@@H]2C[C@H](O)[C@@H]3[C@@H]4C[C@@H]5OC(=O)CC=CC5=C(C)[C@@H]4CC[C@]132 2356411263 KGUBTBAVJZEEQQ-FKYMYYCBSA-N 498.616 4.001 0 1 JIAF CC1=C(C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C[C@H](C)CC=C[C@H]3[C@@H]1O 2356689644 RMKCVIBEARVAGQ-VBZPBMNDSA-N 474.601 4.043 0 1 JIAF COc1ccc([C@H]2[C@@H](C(=O)N3CCN(C)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 20104082 HMYZTJXLAQXETO-UIOOFZCWSA-N 461.606 4.083 0 3 JIAF O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 13470490 ATIIMPVWPLDRSW-AQTBWJFISA-N 462.556 4.180 0 1 JIAF CCOC(=O)O[C@@H](C)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29480651 FCSMAPJTDVJCSG-FZQCLQRZSA-N 454.863 4.370 0 1 JIAF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN 40165363 WPGYUFCFBKWCSL-JVBHARQXSA-N 473.547 4.348 0 1 JIAF endogenous,in-man NC(=O)CN1CCC[C@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1 40975093 YPIYIPYCTOJYAU-VWLOTQADSA-N 470.455 4.180 0 1 JIAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)n1c2ccccc2c2ccccc21 58563966 BJSNIBQSXKKSGB-UHFFFAOYSA-N 453.546 4.332 0 1 JIAF Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc([C@@H]2CNCC[C@H]2CC(C)C)c1 66073838 UOINQQVOVCJELJ-FDDCHVKYSA-N 467.017 4.293 0 1 JIAF COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(C[C@H](C)O)CC5)cc4)nn23)cn1 73195791 DIGUSWNOUFBFFJ-SFHVURJKSA-N 458.566 4.104 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)CCc1ccccc1)CC(C)(C)O2 82172170 OBVXXCBGODCREW-NOZRDPDXSA-N 496.648 4.287 0 1 JIAF COc1cc(-c2nc3c(NCc4ccccc4)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82178253 LEHVXYPMWPJTOG-FQEVSTJZSA-N 458.566 4.304 0 1 JIAF Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3O)cc2F)o1 95598528 STMRKIPTXLNCSV-GASCZTMLSA-N 459.543 4.087 0 1 JIAF CCc1ccc(-c2ccc(Oc3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)cc2)cc1 103301461 FQOXAUYSUIIHDS-RUZDIDTESA-N 471.490 4.440 0 1 JIAF CC(C)[C@H](CC[C@H](C)[C@H]1CC(=O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@@H]3O)[C@@H](C)O 118920017 LRBORSRGSBLHKA-XYWBNPSFSA-N 478.714 4.196 0 1 JIAF CCCCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c(C)c1 169700583 QRHNZWXQDCLALU-ZEQRLZLVSA-N 457.530 4.116 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@H]3C[C@@H]3c3nc4ccccc4[nH]3)nc(C)n2)cc1OC 205275114 IACBLLRINGPJGO-OALUTQOASA-N 481.560 4.430 0 1 JIAF NC1=N[C@@](c2cc(NC(=O)c3ccc(-c4ccccc4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226107826 ZVXMNGAIFYVSQQ-WPSZSDGUSA-N 452.436 4.334 0 1 JIAF CC(C)CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 255214134 GVQQCRZMVMBKCE-LYDAMIECSA-N 474.638 4.172 0 1 JIAF COC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OC[C@H]4CC4(F)F)c3F)C2)cc1 261179916 VVECXBZEXCEJDF-LESCRADOSA-N 465.472 4.329 0 1 JIAF CN1CCC(N2CC[C@@H](NC(=O)c3ccc(COc4ccc(Cl)c(Cl)c4)cc3)C2)CC1 299831864 ONURKBLNTWWLJI-LJQANCHMSA-N 462.421 4.471 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3CCCC(=O)CC3)nc1-2 586884921 SCNCTBQUNRUTNS-CQSZACIVSA-N 470.512 4.103 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3cc(Br)ncc3[nH]2)[C@H]1c1ccccc1Cl 587062055 QZGYYPGMXVUCNK-ORAYPTAESA-N 463.763 4.468 0 1 JIAF Cc1c(I)cnn1[C@H](C)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587181939 IVLZUHIFEJENOB-SSDOTTSWSA-N 471.171 4.331 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328978 BERBGOUWMCIGPI-DHLKQENFSA-N 452.409 4.057 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](CSc2nc(O)cc(O)n2)(C2CC2)[C@@H]1c1ccc(F)cc1 587370397 WDEPTUSXMSXKJP-OFNKIYASSA-N 454.479 4.033 0 1 JIAF C[C@]1(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587372241 HYURHLKQZFVKDE-BKMJKUGQSA-N 489.528 4.417 0 1 JIAF NC(=O)C1CCN(C[C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587547651 MWZMZDKVPNRYCW-HOFKKMOUSA-N 492.959 4.100 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3nn(CC)cc3Cl)c(=O)c3ccccc23)c(O)c1 587665844 SNWMJSRCNFBYCB-UHFFFAOYSA-N 465.941 4.174 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587702942 PPJXGTGRUSRMHA-GIPWTMENSA-N 454.723 4.417 0 1 JIAF COCC1CCN(c2nc(O[C@@H]3C[C@H]4C[C@H]3CN4)nc3scc(-c4ccccc4)c23)CC1 653671288 RKWFTFKKKXFURW-QKNQBKEWSA-N 450.608 4.350 0 1 JIAF O=C(CCCCCCCCc1cn(-c2ccc(N3CCOCC3)cc2)nn1)NCc1cccnc1 653768340 CKYVNTMYILOHSQ-UHFFFAOYSA-N 476.625 4.089 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)CC[C@]21c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963138800 IGOIKMZPLQJIEY-GYCJOSAFSA-N 493.626 4.396 0 1 JIAF COc1ccc([C@@]2(c3cncc4ccccc34)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(OC)c1 963472097 OWUKQCDSAJYLFP-RBJSKKJNSA-N 470.525 4.157 0 1 JIAF O=C(CCCNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)NCc1ccc(Cl)cc1Cl 1772610016 SWDSCGRQPGZOCX-NRFANRHFSA-N 492.403 4.307 0 1 JIAF O=C(O)c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)s1 1772649290 KKBVOEGVABXPPK-UHFFFAOYSA-N 485.569 4.326 0 1 JIAF Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCC(C)C)C[C@H]2c2ccc3c(c2)OCO3)cc1 1857590465 QUBUURSQFNWLPU-ZRCGQRJVSA-N 491.631 4.318 0 1 JIAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)cc13)C(=O)N2C 1857613454 UXBVVFYTQOYHCV-UHFFFAOYSA-N 474.542 4.438 0 1 JIAF Cc1ccc([C@]23C[C@H]2C(=O)N(CCCCN2CCN(c4cccc5sccc45)CC2)C3=O)cc1 1857653926 DWQCLXJTFOLDNW-NEKDWFFYSA-N 473.642 4.439 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@@H](C)[C@@H]2O 2356560321 VMDLXEJHKASDPJ-LPCJDBFKSA-N 474.506 4.040 0 1 JIAF COc1cc([C@@H]2C[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@H]3Cc4cc(OC)c(O)cc4C[C@@H]3C2)ccc1O 2356688487 BJDVJNMVVPPQER-CVWVHURXSA-N 498.572 4.277 0 1 JIAF CCc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 3040698 KATZSHWHKUVQGK-QUCCMNQESA-N 472.545 4.377 0 3 JIAF COc1ccc([C@@H]2[C@H](C(=O)N3CCN(C)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 20104084 HMYZTJXLAQXETO-CLJLJLNGSA-N 461.606 4.083 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079362 FJFKPXQZWQUDLH-JBRSBNLGSA-N 481.955 4.487 0 1 JIAF O=C(NCCOCCO)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4205720 SSFRLIOSLWINQN-NOZRDPDXSA-N 464.949 4.224 0 1 JIAF O=C(NCCOCCO)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4205726 SSFRLIOSLWINQN-ZCYQVOJMSA-N 464.949 4.224 0 1 JIAF CN1CCN(CCCOc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1 23360652 XUNIUWPTUZPEDT-UHFFFAOYSA-N 468.605 4.123 0 1 JIAF O=C(c1ccccc1)n1c(-c2ccc(F)cc2)c(CCN2CCN(c3ccccc3)CC2)oc1=O 26294392 AHIPTSUNNNIZED-UHFFFAOYSA-N 471.532 4.301 0 1 JIAF C[C@@H]1C(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C(=O)[C@H]1C 27204699 VVAKFMYPSHJCMB-QNWVGRARSA-N 462.590 4.334 0 1 JIAF CCOC(=O)CC[C@]1(C(=O)OCC)N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(C)nnc21 27715867 FLURYIQFMFZIBI-VWLOTQADSA-N 480.952 4.182 0 1 JIAF CCNC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 28351848 NPKXHOKPLZTAIT-UNWVZKJWSA-N 476.646 4.323 0 1 JIAF COC(=O)N(C)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 28903608 FOXBKWRHATXJNG-UHFFFAOYSA-N 458.898 4.042 0 1 JIAF COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)cc(OC)c1 34874609 HLAUOPORXZBGKY-UHFFFAOYSA-N 493.589 4.253 0 1 JIAF CC1(C)CN(C(=O)c2ccc(Nc3nc(C4CC4)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CCN1 72123198 QODQEZHGGGAGFQ-UHFFFAOYSA-N 490.999 4.218 0 1 JIAF COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC(N)=O)c(C)c4oc3=O)ccc2OC)c1 72171891 GVKZXFXOPNLQHZ-UHFFFAOYSA-N 474.469 4.495 0 1 JIAF CC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2cc(F)ccc2F)C1=O 79935398 AJESDYWVYYDNHL-UHFFFAOYSA-N 457.292 4.377 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)NCc3ccccc3N)co2)cc1 82070448 FOPQFHFCHPKFRR-SFHVURJKSA-N 464.566 4.318 0 1 JIAF COCCCNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144705 RJHPGODGDQZNHF-UHFFFAOYSA-N 488.629 4.372 0 1 JIAF O[C@@H](COc1cccc2ncccc12)CN1CCN([C@H]2c3ccccc3COc3ccccc32)CC1 84462423 OPZZEUXAPCYJQT-DJUQAAIZSA-N 481.596 4.274 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=CN1 84653017 XARRKQQSGMKEIY-ZGBFETHSSA-N 469.921 4.125 0 1 JIAF Nc1ccc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1OCc1ccc(O)cc1 84758626 NCTQVQAFBUDQML-DEOSSOPVSA-N 456.498 4.132 0 1 JIAF O=C(CN1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 95535281 WHYJOUJEZBOXCH-FNZWTVRRSA-N 457.526 4.086 0 1 JIAF Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)cc1 95866784 STJDFPNQFZKWTQ-GNKBHMEESA-N 459.521 4.004 0 1 JIAF CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1Cl)C2 101641480 FJNNGCYCDZKMIU-KGSLCBSSSA-N 474.432 4.005 0 1 JIAF O=C(c1cc2ccc(C(F)(F)F)cc2s1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1 113167519 ACCKNTHOYSHHEQ-UHFFFAOYSA-N 471.504 4.085 0 1 JIAF O=C(Nc1cnc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1 116601383 VYEKGSPGLAFYBD-AOOOYVTPSA-N 495.389 4.039 0 1 JIAF C[C@@](O)(CN1CCCN(C2CCCCC2)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 148357305 JQTUYEHJHHKRMO-RUZDIDTESA-N 491.604 4.409 0 1 JIAF COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CC[C@@H]2NC(=O)C1(NC(=O)C(F)(F)F)CC1 169697119 MBIKZIVONJGCJQ-KRWDZBQOSA-N 480.870 4.108 0 1 JIAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4cncs4)cc3)C2)ccn1 169709439 UHSZEDWSMDLJBW-UWJYYQICSA-N 452.580 4.474 0 1 JIAF Cn1cnc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)c1 169710495 UDQHKGRLNPNKFC-HXUWFJFHSA-N 482.587 4.214 0 1 JIAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255207630 DSXQIXUWAMDIKX-BMPKRDENSA-N 466.596 4.069 0 1 JIAF Fc1ccc(-c2cc(N[C@H]3CC[C@H](NC4COC4)CC3)ncc2Cl)nc1NCC1CCOCC1 261102733 GSQIRKHHKQXWMD-IYARVYRRSA-N 490.023 4.486 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)c1nn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12 299855494 FIZLHWBSPGYJGV-UHFFFAOYSA-N 499.932 4.019 0 1 JIAF O=C(Nc1nc(Cc2nc3cccc(I)c3[nH]2)cs1)c1cccc(O)c1 587019089 GENWMUQDJYXNOU-UHFFFAOYSA-N 476.299 4.173 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](c4ccc(F)cc4)N(C)C)[nH]c3c2)cc1 587163392 LARARKXBLRAOLN-QFIPXVFZSA-N 454.527 4.162 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343320 JQOFJNWOYWOHNZ-NJTBCWBZSA-N 499.535 4.449 0 1 JIAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369373 GRXAYCSQPAGMNR-ISKFKSNPSA-N 455.507 4.070 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2nc3ccccc3c(O)c2C(=O)c2[nH]c3ccccc3c(=O)c21 587395805 UEGNPQHGRMGJTE-LJAQVGFWSA-N 489.487 4.126 0 1 JIAF CCOC(=O)C[C@@]1([C@H]2CCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587517805 VOGXUOIMSAUQHW-HFJWLAOPSA-N 457.567 4.480 0 1 JIAF COc1cc(OC)c([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587591550 HCMWLKPAGLSUJJ-OZXSUGGESA-N 480.469 4.140 0 1 JIAF COc1cc2c(cc1OC)C(=O)N(c1c(C)[nH]c3ccc(S(C)(=O)=O)cc13)/C(=C\Cl)N2 587648650 CTLDWSCBGPUBGJ-GRSHGNNSSA-N 461.927 4.007 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=COc1ccc(Br)cc12 587687572 VIZUMNVDXOFHMS-UGZDLDLSSA-N 483.131 4.489 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCC(=O)c2ccc(S(C)(=O)=O)cc2)N1 587851296 VMDMDINVYZYTSO-ASSNKEHSSA-N 468.388 4.404 0 1 JIAF O=C(Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12)c1ccc(C(F)(F)F)cc1 621478367 PRFZWXHOYXUYRE-UHFFFAOYSA-N 495.461 4.456 0 1 JIAF COc1ccc2c(c1OC)[C@](C[C@H](C)N)(c1ccc(F)cc1)N(C(=O)c1ccccc1N)CC2 963133969 AGIOWSSMNVXIRM-SOKVYYICSA-N 463.553 4.105 0 1 JIAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)C(c2ccc(Br)cc2)=COc2cc(O)ccc21 963513215 ZOUYPDNEUCXVTI-NBGIEHNGSA-N 494.341 4.445 0 1 JIAF COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NC[C@@H]2CCOC2)C4)c2ccccc12 1772622752 VDQUBWSHSKBCIE-PKOBYXMFSA-N 475.614 4.152 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 1857534478 FFGDTBMYCNEKMA-IMSXRSKXSA-N 454.463 4.034 0 1 JIAF C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)SCC12CC(F)(F)C2 1857619958 NHIZASHNRARLRK-GOSISDBHSA-N 469.464 4.076 0 1 JIAF C[C@](O)(c1ccc(S(=O)(=O)[C@@H]2SC(N3CCCCC3)=N[C@@H]2C(F)(F)F)cc1)C(F)(F)F 1857650255 AADZRZOWFKIFTL-DZKIICNBSA-N 490.491 4.076 0 1 JIAF COc1ccc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)cc1OC 1911581299 QXGBJJBYBGQCBO-MZADTFQBSA-N 471.985 4.111 0 1 JIAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764866 NNDQWNYYSVMUFY-DENIHFKCSA-N 469.557 4.178 0 1 JIAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 771112 AKPQJSZPQDMCNJ-NZQKXSOJSA-N 483.584 4.221 0 1 JIAF COc1cc(OC)c(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(C)cc4)c32)cc1Cl 8604465 RWKPLYXIODLIMF-UHFFFAOYSA-N 480.952 4.422 0 1 JIAF O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 11812943 UHQVMOOFQUHNHB-UHFFFAOYSA-N 486.620 4.438 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C[C@H]3Cn4c(nc5cc(Cl)c(Cl)cc54)[C@@H]3N2C)cc1 13660716 ZQRVOSAYQRZTEO-LVXYXVKQSA-N 459.377 4.086 0 1 JIAF O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1 27556725 HXZCQTGJBYQSSB-AWNIVKPZSA-N 473.526 4.292 0 1 JIAF COc1cc2c(cc1OC)Oc1ncnc(Nc3cnc(NC(=O)c4ccc(C)cc4)nc3)c1NC2 28564863 ZPAZKHJBFRESLQ-UHFFFAOYSA-N 485.504 4.306 0 1 JIAF COC(=O)c1cc(Cl)ccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 28822398 JOOPGWJCCMFRGZ-LLVKDONJSA-N 486.849 4.321 0 1 JIAF O=C(NCCCN1CCCC1)OC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 28880083 XMVXRDVOJDNQTO-OAQYLSRUSA-N 492.041 4.062 0 1 JIAF CCCNc1ccc2nccc(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1 45334674 ROICBOHUJVGVEE-UHFFFAOYSA-N 490.677 4.293 0 1 JIAF CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)cs3)c2C1=O 49111869 ZKTBNAIAOWMQQM-UHFFFAOYSA-N 463.412 4.375 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N 82196563 VBSBBWPNYPDRNJ-NGCGADSMSA-N 499.611 4.183 0 1 JIAF N[C@@H](CC(=O)N1CCN(c2ccccc2-c2ccccc2)CC1)Cc1cc(F)c(F)cc1F 84687222 LSAFQWBPTMDWDR-HXUWFJFHSA-N 453.508 4.380 0 1 JIAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCSCC1)C2 95594506 VWLZQNDSOPKEAR-ZWDAVXSWSA-N 453.574 4.419 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccncc1 95678700 KEOFNYFHDQHRAV-DQCZWYHMSA-N 473.617 4.239 0 1 JIAF O=C1C=CC[C@H]([C@H](O)[C@H](c2ccccc2)c2c(O)cc(O)c3c2O[C@H](c2ccccc2)CC3=O)O1 95911780 DMRJPGBYRJDSKA-WWUAOZGZSA-N 472.493 4.169 0 1 JIAF biogenic,in-vitro CCC[C@@H](Nc1ccc(-n2cc(-c3ccccc3)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cn1 96170529 GCDNKUUGUKGPJA-XMMPIXPASA-N 484.560 4.487 0 1 JIAF COc1cccc(N2CCN(C(=O)c3ccc(CSc4nc5cc[nH]cc-5n4)cc3)CC2)c1 102428394 QDJDLEDBGSLUEY-UHFFFAOYSA-N 459.575 4.173 0 1 JIAF O=C1N(c2ccccc2)c2nc(-c3ccccc3O)[nH]c(=O)c2[C@@H]2[C@H](N3CCCC3)CCCCN12 103223501 PSXIWOLZVVMAMC-OFNKIYASSA-N 471.561 4.406 0 1 JIAF CC(=O)N1CCC[C@H]2[C@@H]1C[C@@H](C)C[C@@H]2C[C@H]1CC[C@@]2(O)[C@H](C[C@@H]3C[C@@H](C)C[C@H]4[C@@H]3C[C@@H]2CN4C)N1 103551825 RUKJFUNEPHWKAK-CYPXRTTJSA-N 485.757 4.288 0 1 JIAF biogenic,in-vitro Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(Br)c2)no1 110937604 TYIYEDPGYQRAKT-ROUUACIJSA-N 457.255 4.041 0 1 JIAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@@H](C(=O)NC(C)(C)C)N(C=O)Cc1ccc(O)cc1 113880618 SGOVSFZVGXZGKN-QFIPXVFZSA-N 485.968 4.318 0 1 JIAF COc1cc(OC)cc(N(Cc2cnccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 139697012 QBQDRJRWFJDCET-UHFFFAOYSA-N 453.506 4.176 0 1 JIAF O=C1[C@@H]2N(CCN2C(=O)c2ccccc2Oc2ccccc2)C(=O)CN1Cc1cccc2ccccc12 143537411 FVQZXQAIHAZEQR-MUUNZHRXSA-N 491.547 4.285 0 1 JIAF in-vivo CN(C)C(=O)c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 146450300 CMBFPLJSJURHSJ-UHFFFAOYSA-N 493.677 4.389 0 1 JIAF C[C@H](O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccnc4Cl)ccc2CC3)cc1 165826987 JLFGANPXYIVBPW-AWEZNQCLSA-N 487.947 4.091 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)O)C=N1 169727759 AUCCBCYSBIFYIE-WOPDUGCTSA-N 469.921 4.338 0 1 JIAF O=C(NS(=O)(=O)N1CCC1)c1cc([C@H]2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216251158 DAPWXXFAVRDIOV-VYBOSXCSSA-N 498.567 4.224 0 1 JIAF CN(C)CCN[C@@H](c1ccc(F)cc1)C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219307405 DUHHFQYAMVYUDD-DEOSSOPVSA-N 466.580 4.113 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]3[C@@H]([C@H]2C(=O)C[C@H]3C)[C@@]1(C)COC(C)=O 238759356 GPLQGWVUGJFPLB-ILPNDSHMSA-N 474.594 4.193 0 1 JIAF CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(O)C[C@]3(C)CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12 255218983 HYHDROJLFPLSHE-WMFGNAOMSA-N 492.741 4.278 0 1 JIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(-c2nnc(C)o2)c1 261125685 KENWBFSQRAGABO-FQEVSTJZSA-N 476.464 4.201 0 1 JIAF Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc(-c5ccccc5)ccc4O3)O2)c(O)nc1=O 261174833 UPIORTQCYDXUFS-MAABLIJQSA-N 468.402 4.112 0 1 JIAF COCc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 261189966 YTYPEASDFWXHLK-OAQYLSRUSA-N 462.941 4.427 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3c(Cl)c(Br)cnc3[nH]2)cc1OC 586976040 SHOZJBCQBLZELQ-LBPRGKRZSA-N 476.556 4.202 0 1 JIAF Cc1cc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587061589 OJKSNXZLBRFATB-UHFFFAOYSA-N 455.913 4.269 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583062 PYDHTOVDSDGZRS-FFCVWOAGSA-N 473.525 4.178 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594085 KXHHSNHTSHGCAR-ARHMILKASA-N 495.528 4.054 0 1 JIAF CCCCNC(=O)c1cccc(OCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1 587660069 NCINOICEQNKKHY-UHFFFAOYSA-N 473.504 4.452 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587676097 CDZPMJTWBSDOBA-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(C(=O)c3cccnc3Cl)CC2)N1 587703791 HJZKIXXDQOKJLZ-LBPRGKRZSA-N 452.755 4.302 0 1 JIAF COc1nccc(I)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587737283 DXUSBVNNOLSFSV-VXJOIVPMSA-N 477.115 4.220 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587765483 CNCFTIJZWLPPMX-YOQPTCTGSA-N 472.402 4.424 0 1 JIAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1Br 653895460 VJOBAVQJKCRKMD-UHFFFAOYSA-N 465.731 4.330 0 1 JIAF O=C(O)c1nc[nH]c1[C@@]1(c2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962960452 USADSKHHEYWJOC-QHCPKHFHSA-N 457.452 4.070 0 1 JIAF COc1ccc([C@@]2(c3ccnc(C)c3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963133601 BRLIFLUVQWHBBH-CJFMBICVSA-N 481.574 4.393 0 1 JIAF C[C@@H](c1ccccc1)N1CCc2sc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)cc2C1 1857569592 SSFAJXRFMUPXKH-NBGIEHNGSA-N 475.658 4.016 0 1 JIAF CO[C@H]1O[C@@H](OC)C2=C3[C@@]1(C)CC(C)(C)[C@@]31Oc3c(c(=O)oc4cccc(O)c34)[C@H]1C[C@H]2C 2356395992 ZVJWMJZJFIRDRA-JAXBQICLSA-N 454.519 4.461 0 1 JIAF CC1(C)O[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)CC[C@@H]1O 2356586337 VIOYSPVPEAYUTR-SGBRNPABSA-N 490.725 4.437 0 1 JIAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC1 2356586773 NSVRZISPMRJNOX-RNGPXXCPSA-N 491.650 4.055 0 1 JIAF O=c1[nH]c2ccccc2n1C1CCN([C@H](c2cccs2)c2nnnn2C2CCCCC2)CC1 72137987 LDWGMXUDPWUWKX-JOCHJYFZSA-N 463.611 4.309 0 3 JIAF CC[C@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1cc(Br)ccc1OC 775147 TUQAGWKJCVRYGT-ZDUSSCGKSA-N 463.303 4.420 0 1 JIAF CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(O[C@H](C)C(=O)OCC)cc3)coc2c1 13864261 FTCPNXKMLMLOQI-CVEARBPZSA-N 454.475 4.121 0 1 JIAF C[C@@H]1c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2C[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 25187902 AEFCHFDXZTVNCV-ZXHQDPGDSA-N 454.548 4.378 0 1 JIAF COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3cccc(F)c3)c2=O)cc1 25423241 CQAFQHCCUURZNG-SJORKVTESA-N 491.523 4.291 0 1 JIAF biogenic CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCSc1ccccc1 26664799 ODVTUDUTBHCGOK-QGZVFWFLSA-N 461.392 4.091 0 1 JIAF O=C(O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(CCO)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 28341312 YXOSJUJSWPBSOU-VXKWHMMOSA-N 499.350 4.490 0 1 JIAF COc1cc(CC(=O)O)ccc1OCCCCOc1ccc(CC(=O)NCCc2ccccc2)cc1 28712391 FTXWLASCJXTDDJ-UHFFFAOYSA-N 491.584 4.462 0 1 JIAF CCC(=O)OCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)ccc1S(N)(=O)=O 40567279 WSXSOUMWBGMZKK-UHFFFAOYSA-N 499.536 4.381 0 1 JIAF COC(=O)c1cccc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c1 73140776 HOSYCMQDQLQXLY-XMMPIXPASA-N 497.569 4.107 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 82157916 COQGXOPRUKTRJX-AGVOOJLBSA-N 498.604 4.449 0 1 JIAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)c3ccco3)C2)c1 82214044 GOTFZFWCCXYKON-MQNAVGNWSA-N 466.509 4.105 0 1 JIAF CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)o1)C(=O)O 84653920 KCHISYLIZNDJGW-SFHVURJKSA-N 456.886 4.478 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95691727 UTSKQZKBDSTIJA-QQMNAOGKSA-N 489.016 4.420 0 1 JIAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccccc1 95726023 FHRVLXHWRIRKLN-UZINWLIJSA-N 484.662 4.155 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95868203 GSOYCTXFSRWGKD-DYLHXGEVSA-N 479.621 4.155 0 1 JIAF CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cncn5C)cc4c32)CCO1 96907434 VYQAEVMCBBKRGE-ROUUACIJSA-N 458.522 4.074 0 1 JIAF COc1ccc(CNC(=O)c2nc(Br)c3cccnc3c2N[C@H]2CC[C@H](N)CC2)cc1 103063675 WITSYZLHKBGMMR-IYBDPMFKSA-N 484.398 4.013 0 1 JIAF CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@H]21 145326451 VEGAAHPOHDZSNL-MIZPHKNDSA-N 452.426 4.002 0 1 JIAF O=C1OC[C@H](c2cccc(F)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 165259831 WMMLKKGPJOYBMU-LJQANCHMSA-N 459.416 4.158 0 1 JIAF CCc1ccccc1[C@@H]1CCc2cc(Oc3ncc(C(=O)NCCN4CCNC4=O)s3)ccc2O1 169710703 GPENRXSCCLMDGX-QFIPXVFZSA-N 492.601 4.319 0 1 JIAF Cc1ccc([C@@H](Nc2c(Nc3ccc(Cl)c(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H]2CCCS2)o1 218686784 BIVKRDOOTZFPRA-NVXWUHKLSA-N 489.981 4.037 0 1 JIAF C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 261125158 KCGMIQQXZFFRLL-IFIQJAMBSA-N 491.669 4.467 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(C)ccnc3[nH]2)cc1 586949331 RRTSZGOBGNBQRS-UHFFFAOYSA-N 468.535 4.150 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c12 587071449 MOWWJEJPLTVAJG-QGZVFWFLSA-N 479.002 4.275 0 1 JIAF COC(=O)N1C[C@@H]2CCc3nc4c(C)ccc5c4c(c3[C@@H]2C[C@@H]1C(=O)O)-c1ccccc1C5=O 587096163 DYHMDUFZVKHNRJ-BOUXLOLZSA-N 456.498 4.326 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342678 GMFRKHSISWKEBR-KSCKTEMCSA-N 475.516 4.324 0 1 JIAF COC(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587359926 SXEXOPHNIHERQC-NOZRDPDXSA-N 450.418 4.078 0 1 JIAF O=C(O)CC[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587530709 DKNOWTUCVXVDEQ-SANMLTNESA-N 479.554 4.329 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCCN2CCOCC2)c(Cl)c1 587541902 GRAMJSNZWOVUFS-OZXSUGGESA-N 481.932 4.460 0 1 JIAF Cn1c(N)c([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnc1=S 587612889 LJANZOPOPKAIIM-CJFMBICVSA-N 457.511 4.343 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587728481 SKAHNBLGJYUOJI-XUSGNXJCSA-N 452.295 4.027 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1ccccc1C1=C2C(C)(C)C(=O)N1 587793245 MYSXMHAOILNPTN-QVQLBTGDSA-N 455.327 4.081 0 1 JIAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O[C@@H](C)C(=O)O 587794560 OXLADSLXRYLLBG-ADWYPQAOSA-N 468.319 4.081 0 1 JIAF CC(C)(C)OC(=O)NCCc1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962637054 KHKSXVIWTOCIDD-NEKDWFFYSA-N 475.589 4.490 0 1 JIAF COC(=O)c1ccc2nc([C@@]3(C)NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)[nH]c2c1 962953060 KGBBJPWNCYBTEA-QFIPXVFZSA-N 459.468 4.283 0 1 JIAF COc1cccc([C@]2(c3cc(Cl)ccc3Cl)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)n1 963466703 DRHFBUCPENYRPV-MBSDFSHPSA-N 459.329 4.302 0 1 JIAF CC[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1 1857565925 NMAOWMCEKUKANB-HNNXBMFYSA-N 467.942 4.136 0 1 JIAF CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc(C(N)=O)c3)c(F)c1)c(C)n2C 1857568883 XUGVMBPFSWNFIY-UHFFFAOYSA-N 474.492 4.087 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)N[C@@H]5CCNC5)cc4)cc3n2)cc1Cl 1857600602 UKAWHOCJAQSMGV-LJQANCHMSA-N 476.964 4.431 0 1 JIAF CC1(C)[C@H](O)c2cc3c(nc2[C@@]2(C)OC(=O)C[C@H]12)CC[C@@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@H]31 2356390344 YLSUPZOCEGYMQL-UZXOTYEMSA-N 451.519 4.250 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2cccc(Br)c2)cc1 61948868 YTYYWJOOCWVVKJ-NRFANRHFSA-N 456.365 4.452 0 3 JIAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)c1OC 768982 CYVOAFYDFBSLBE-NFBKMPQASA-N 454.910 4.401 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079374 FJFKPXQZWQUDLH-SONWIMMPSA-N 481.955 4.487 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216288 FFPXKCMTUJECAM-HSQYWUDLSA-N 494.430 4.209 0 1 JIAF O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncc[nH]2)cc1 13608839 DEHCRGUCEKMKFX-OWOJBTEDSA-N 470.404 4.492 0 1 JIAF COc1cc(NC(=O)[C@@H](OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c(OC)cc1Cl 13831759 GHDXTFIYGCUPRG-QHCPKHFHSA-N 482.920 4.010 0 1 JIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc(C(F)(F)F)ncc1C(=O)O 13832802 MLVRTBMOAVMFSH-UHFFFAOYSA-N 483.454 4.457 0 1 JIAF CC(C)(C)NC(=O)c1c(CC[C@H](O)CN2CCC[C@H]2C(=O)NC(C)(C)C)ccc2ccccc12 14944208 XBOGNLMHEACPHM-GMAHTHKFSA-N 467.654 4.041 0 1 JIAF CCCN(CCCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)C(=N)N 28129168 AAAJQCIMUPXTJO-UHFFFAOYSA-N 494.471 4.278 0 1 JIAF COC(=O)CNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 35050524 ULPTXDPPZXOQOX-YWZDMEJQSA-N 459.627 4.422 0 1 JIAF Cc1ccc(Cn2nc(N3CCNCC3)ccc2=O)cc1NC(=O)Nc1ccc(-c2ccccc2)cc1 45302085 NCRVICSRSJFNKB-UHFFFAOYSA-N 494.599 4.321 0 1 JIAF CS(=O)(=O)c1ccc(C2=NN(C(N)=S)[C@H](c3ccccc3OCc3ccccc3)C2)cc1 66252536 JZDJXLBZWGPHNQ-QFIPXVFZSA-N 465.600 4.064 0 1 JIAF O=C(NOCc1ccc(F)cc1)c1[nH]c(Br)c(Br)c1Br 71341489 IJGOLNQTOXRGRU-UHFFFAOYSA-N 470.918 4.303 0 1 JIAF CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)N(C)C)n3)cc2CC1 72175166 MIPFBSHTKYTXKN-FGZHOGPDSA-N 486.064 4.288 0 1 JIAF CCCCC/C=C/C=C/C(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 85646001 BMSQOSCSLGJQPZ-PQEBABGVSA-N 498.660 4.059 0 1 JIAF biogenic,in-vitro CCN[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(F)c1 88260951 CPFHJGAGCFFDMZ-CLJLJLNGSA-N 458.643 4.338 0 1 JIAF COCCOc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1 96274048 WZHFPPZBWCUHPB-UHFFFAOYSA-N 475.549 4.149 0 1 JIAF COc1cc(C(=O)N[C@H]2CCCN(Cc3ccc(Br)cc3)C2)ccc1-n1cnc(C)c1 103225422 WNAODUGGPXHAQZ-NRFANRHFSA-N 483.410 4.346 0 1 JIAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@H]2c2cccc(Cl)c2)nc1C 110748168 JDMOETRTZCFBLV-JKSUJKDBSA-N 472.906 4.031 0 1 JIAF O=C(c1ccc(Oc2ncccc2C(=O)N[C@@H](CO)Cc2ccccc2)cc1)c1nc2ccccc2[nH]1 139639288 CXBBJZJIROYARI-OAQYLSRUSA-N 492.535 4.315 0 1 JIAF CC[C@H](C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 144191707 SCUZRXYBTFGNNJ-SFHVURJKSA-N 485.592 4.328 0 1 JIAF O=C(O)CCC/C=C/C[C@@H]1[C@@H]2CC[C@H](O2)[C@H]1CNC(=O)CNC(=O)CCCCC1CCCCC1 169370566 DZRVXKRLDRZCHP-MDCYMFBESA-N 476.658 4.354 0 1 JIAF OC[C@@]1(CCCCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 195121757 SKIDMCPEQHYTLO-TYICSIHLSA-N 489.656 4.204 0 1 JIAF CCCCCCC[C@H]1O[C@@H]1[C@H](OC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C 205630676 KMRWXBCFRLDGCG-ZRNYENFQSA-N 468.635 4.340 0 1 JIAF CN(C)C[C@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218359702 ATXDCAVJFNIXTD-KRWDZBQOSA-N 463.891 4.241 0 1 JIAF COCO[C@@H]1C[C@@H]2CC(=O)CC[C@]2(C)[C@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)OC)[C@@H]21 299854771 ANNLUOJLPDZNSY-JCJHCZMRSA-N 464.643 4.374 0 1 JIAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299874616 BQMXLRVXFLTCSM-MWVDVNALSA-N 492.660 4.464 0 1 JIAF Oc1nc(O)c(I)c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)n1 587182248 NMGYTAVGBHLOAX-UHFFFAOYSA-N 490.101 4.073 0 1 JIAF O=C(O)c1cc(Br)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587324566 RKCQBQJJHSUPSN-FDDCHVKYSA-N 498.260 4.199 0 1 JIAF Cn1cc(I)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587340251 URDVXDOEGHNVHO-PXNSSMCTSA-N 478.261 4.144 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c([nH]c(C)c2CC)CC[C@@H]1CN1CCOCC1 587475499 OUTXKMLDOXWPKB-CLYVBNDRSA-N 452.595 4.299 0 1 JIAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCC(=O)O 587593463 DOKBVIATGWCOLB-DHLKQENFSA-N 450.443 4.131 0 1 JIAF Cc1c(NC(=S)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 587660349 BBMCWKHMLPWOHA-UHFFFAOYSA-N 485.544 4.246 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587702309 PEJMURDQODXRII-BIBXISHDSA-N 454.723 4.152 0 1 JIAF C[C@]1(Cn2cnc3sc4c(c3c2=O)CCCCC4)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962713011 OXJWNKGIBHCTTK-UZUQRXQVSA-N 475.536 4.288 0 1 JIAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2c1cc(I)nc2c1OCCC2 963117590 XECYEPOJVMBPDX-AUUYWEPGSA-N 450.295 4.260 0 1 JIAF Cn1c(=O)n([C@@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)ccc3ncc21 1772643494 YXJGKECEJNCEIH-JOCHJYFZSA-N 487.604 4.166 0 1 JIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@@H](C)C(=O)NCC(F)F)cc3)C2)c1F 1772653750 UXJHVKZEXYYUMM-CRAIPNDOSA-N 450.505 4.185 0 1 JIAF CC1=C[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356388400 CYGVLAXVKZFCNE-SGIRGMQISA-N 487.641 4.402 0 1 JIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@H](N)C=C4)CC4(CCCC4)C3)C[C@H]3CC[C@H](CO)[C@@](N)(C2)[C@H]31 2356863487 URFUEAASHGCKEN-AMRICYRQSA-N 469.714 4.355 0 1 JIAF O=C(CCC1CCCCC1)NCCN1C2=NC[C@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1 13545664 MYHQHPUWOWUUQI-RRPNLBNLSA-N 488.676 4.379 0 3 JIAF COc1cc(O)c([C@@H](CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1 13661331 YMCKRQQOVMNUHN-VWLOTQADSA-N 489.616 4.346 0 3 JIAF Cc1cc(-n2c(SCC(=O)NCc3cccs3)nc3nnc(C)c-3c2N)ccc1Cl 101505957 RDMNIPUPZDTUNZ-UHFFFAOYSA-N 459.000 4.090 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4154006 MAIYGVQDWPIAQG-WEYGHZABSA-N 485.606 4.364 0 1 JIAF CCOc1ccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 4392959 AOTNQNFFXCDFHA-OAQYLSRUSA-N 468.594 4.034 0 1 JIAF Cn1cnc2c(NCc3cccc(I)c3)nc(Sc3ccncc3)nc21 12405868 IQIXQKYLZKCEFF-UHFFFAOYSA-N 474.331 4.126 0 1 JIAF O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCCC2 13447892 YBEPWNPXSLIKRM-UHFFFAOYSA-N 450.533 4.257 0 1 JIAF O[C@@H](COc1ccccc1[C@H](O)CCc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1 13529047 NMNPPYXDZREMDV-XNMGPUDCSA-N 464.581 4.054 0 1 JIAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(CCc1ccccc1)Cc1ccccc1)C(C)(C)C 13537152 FRGVTYYQTLKCFZ-CLJLJLNGSA-N 495.664 4.443 0 1 JIAF COc1ccc(OP(=O)(Oc2ccc(OC)cc2)[C@H]2CCCN2C(=O)[C@H]2CCCN2)cc1 26000214 SHIONCUNFVZZAI-YADHBBJMSA-N 460.467 4.055 0 1 JIAF Cc1ccc(C[C@@H](COC(=O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C 26389892 NFNKGHDILRCHMB-QFIPXVFZSA-N 489.634 4.209 0 1 JIAF Cc1cc(-n2cc3c(n2)CC[C@@H](NC(=O)c2ccc4c(c2)NC(=O)CS4)C3)c2cc(F)ccc2n1 28817406 IHYSMQUARKUJAB-GOSISDBHSA-N 487.560 4.200 0 1 JIAF Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2ccc(C)c12 29048846 JWWMAYIADOITCE-UHFFFAOYSA-N 460.513 4.318 0 1 JIAF CCC(=O)Oc1cc(-c2oc3cc(OC)c(OC)c(OC(=O)CC)c3c(=O)c2OC)ccc1OC 40392891 XSZOOYSZBJIXTE-UHFFFAOYSA-N 486.473 4.125 0 1 JIAF biogenic,in-vitro CCCOc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)NC3=O)c2c1 40411563 NMIKZVZAAXMHDX-UHFFFAOYSA-N 455.308 4.395 0 1 JIAF CCCCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)O)cc1 72106335 FIIVTVRLPRGYGA-UIOOFZCWSA-N 488.584 4.019 0 1 JIAF C[C@H](NC(=O)c1cc(-c2nc3ccc(F)cc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 73162244 ZQYBOOXPGDXABH-HNNXBMFYSA-N 466.538 4.256 0 1 JIAF COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NCCc3ccc(O)cc3)c2cc1OC 82127639 DNZBHAYVPICJEC-NRFANRHFSA-N 494.592 4.318 0 1 JIAF COc1cc(-c2nc3c(NCCc4ccccc4F)ncnc3n2C[C@H]2CCCO2)ccc1O 82180609 PBWHZXHVWRKWQJ-GOSISDBHSA-N 463.513 4.180 0 1 JIAF CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC1CCCCC1 85628423 HWDNZMVHDRITLB-FGCOXFRFSA-N 491.673 4.269 0 1 JIAF biogenic,in-vitro Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@H]34)cc2)c1 95874570 XQRLPPPQDJOZNQ-DGWZTRNLSA-N 482.671 4.337 0 1 JIAF O=S(=O)(c1cccc(F)c1)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@H]21 95878408 DMGGVEMWPZMOCA-ZTCOLXNVSA-N 456.514 4.170 0 1 JIAF COc1ccc2c(c1)CC[C@@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@H]21 100818417 OWUJEAOEMARIBH-VCGCKCOWSA-N 481.662 4.270 0 1 JIAF COC(=O)CCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)CC1CCCCC1 117295762 MJPWNKMIYANEBI-BKFWDETESA-N 456.627 4.465 0 1 JIAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CN3CCC[C@@H]3COC)cc2C)ncn1 144400498 DCXALLYTLVVHFY-JOCHJYFZSA-N 451.615 4.275 0 1 JIAF COc1ccc2sc(N3C(=O)C(=O)[C@@H](C(=O)C(C)(C)C)[C@H]3c3ccccc3OC)nc2c1 169694908 YNAIYBFLAHWADJ-RBUKOAKNSA-N 452.532 4.202 0 1 JIAF CC(C)Oc1ccc(Nc2ncc(NC(=O)C(C)(C)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F 204092554 YDCAAUVLQJTEAD-UHFFFAOYSA-N 488.947 4.324 0 1 JIAF NC1=N[C@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1ncc(C3CC3)cc12 219809690 WTFLBFWFBAZJJQ-XMMPIXPASA-N 461.909 4.344 0 1 JIAF CC[C@@H]1O[C@@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@](C)(CC)[C@H](OC(C)=O)C3=C3OC(=O)C=C1[C@H]32 254194004 VYYRJRLCQZXBHV-RVNFRCNGSA-N 458.551 4.228 0 1 JIAF O=Cc1cccc(-c2ccc(Cl)c(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)c1 587050348 PAKNGLGCKXYTJF-UHFFFAOYSA-N 481.961 4.384 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2c1 587077305 VJADUELWUPODRH-UHFFFAOYSA-N 459.959 4.130 0 1 JIAF CCOC(=O)C[C@@]1(C2CCN(C(=O)OCc3ccccc3)CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435623 HFCBVLWNHZYMCE-DFHRPNOPSA-N 493.556 4.183 0 1 JIAF O=C(O)c1cc2c(cc1C(=O)O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587530439 UVKCYMHQQHHETB-NDEPHWFRSA-N 468.461 4.415 0 1 JIAF C[C@@]1(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577629 LCIAQMMQLRORSZ-HOFKKMOUSA-N 472.497 4.490 0 1 JIAF Cn1nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(Br)c1C(F)(F)F 587659248 ZJPGHYVPLJNPFZ-UHFFFAOYSA-N 495.230 4.406 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1O 587728598 SWZAOWLRPZDUPP-GTUYJWLHSA-N 495.295 4.301 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587766637 OOVXXLMGDUVISA-NYHFZMIOSA-N 476.390 4.490 0 1 JIAF COC(=O)Cc1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587783123 FZJQBTPMHZKZFK-UHFFFAOYSA-N 455.923 4.400 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805725 HKSPBFYPWXKRQP-WHEQGISXSA-N 466.347 4.336 0 1 JIAF CC(=O)C[C@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811992 OVAIEWLYARDXCF-SFDCACGMSA-N 492.341 4.196 0 1 JIAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)NC[C@H](C)O)c2)cc(-c2ccc3ncsc3c2)n1 653671247 YRQQENIHMMMNGM-HOTGVXAUSA-N 477.590 4.111 0 1 JIAF COc1cc([C@@H]2c3ccsc3CCN2Cc2cccn2C)ccc1OCC(=O)N1CCCC1 962376967 WEGZPZRZFVGEDV-AREMUKBSSA-N 465.619 4.244 0 1 JIAF COc1ccc2c(c1OC)[C@@](CCC(=O)O)(c1ccc(I)cc1)N(C)[C@H](C)C2 962635973 XIIRKQYAOKJUMJ-JLCFBVMHSA-N 495.357 4.293 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1ccc([C@H](C)C(=O)O)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636146 PERIZANFURHWRU-JQOQJDEVSA-N 467.518 4.413 0 1 JIAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2c1cc(I)nc2c1OCCC2 963117598 XECYEPOJVMBPDX-LIRRHRJNSA-N 450.295 4.260 0 1 JIAF COc1ccc2c(c1OC)[C@](c1ccc(C)cc1)(c1nccn1C)N(C(=O)c1ccccc1N)CC2 963147779 ZPKFDROBNPLYDR-GDLZYMKVSA-N 482.584 4.318 0 1 JIAF Cc1cc(CN(C)[C@@H](c2ccc(Cl)cc2)[C@H](C)C(=O)O)ccc1OCCN1C(=O)CCC1=O 1772583866 QAYGSYUPTPNMJG-BXKMTCNYSA-N 472.969 4.070 0 1 JIAF Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2c[nH]nc2C1 1857558855 UGKLCUHWIOTFIC-UHFFFAOYSA-N 484.438 4.140 0 1 JIAF COc1cc(N[C@H](C)CCCNC(=O)c2c(C)n(O)c3ccc(Cl)cc3[n+]2=O)c2ncccc2c1 1857764033 XLLDLRPWIXTCEH-OAHLLOKOSA-O 496.975 4.322 0 1 JIAF CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)OC(=O)C=C[C@]56C[C@]46CC[C@]23C)OC1=O 2356469697 XYEDKUVFIZKJOE-BTSLOZBGSA-N 498.660 4.481 0 1 JIAF C[C@H]1CN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4C 2356718233 OJUDPWATXOUJOB-MHGJZCEZSA-N 461.606 4.057 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@]4(C)CCC[C@@](C)(CO)[C@H]4CC[C@]23C)[C@H]2C[C@@H]3OC(=O)C[C@]31O2 2356787234 BIEGPDCQAUHIKP-NOOIQLRRSA-N 474.638 4.413 0 1 JIAF CCCCC[C@H](C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1O)OC(C)=O 2356788340 CCIGRHRMKHXBAQ-BAHGYDIPSA-N 452.588 4.273 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)c1 4209195 CWTJLMCSVNIELQ-JTHBVZDNSA-N 454.910 4.401 0 1 JIAF NCCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4cccc(Oc5ccccc5)c4)C3=O)cc12 13603480 BSSVANLAVLMBEG-RUZDIDTESA-N 454.530 4.125 0 1 JIAF Cc1c(C(=O)NCCCN2CCOCC2)oc2ccc3c(c12)[C@@H](O)CC1(CCCCCC1)O3 20413281 NPNYENISRPHSPZ-IBGZPJMESA-N 456.583 4.102 0 1 JIAF CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)N)cc1 26644198 GVJASXBHHDMPMT-HXUWFJFHSA-N 481.424 4.323 0 1 JIAF COc1cc(-c2nc3nc(C)c4c(n3n2)N(Cc2ccccc2Cl)CC4)cc(OC)c1OC 28011246 YSOZQMFGZCQYNO-UHFFFAOYSA-N 465.941 4.342 0 1 JIAF Cc1ccc(OC[C@H]2O[C@H](n3cnc4nc(N)nc(Cl)c43)C[C@@H]2Oc2ccc(C)cc2)cc1 31871756 QZDRFNLXNUYBKC-ZCNNSNEGSA-N 465.941 4.493 0 1 JIAF O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)o1 34841878 XHQCVTXKMOCNKV-UHFFFAOYSA-N 495.967 4.262 0 1 JIAF CCCC1(CCC)CC(=O)[C@@H]([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)C(=O)O1 36139754 KUDVLELOEJOLHR-PKTZIBPZSA-N 487.622 4.186 0 1 JIAF CC(C)(Oc1ccc(S(C)(=O)=O)cc1)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242560 XBKOWOLBIDWMHF-XLUHQYITSA-N 489.590 4.184 0 1 JIAF CC1=C2CC(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@H]2CC(=O)O 40413964 NLNLACOJSWLNHE-OSERJLEESA-N 472.534 4.202 0 1 JIAF CCn1ncc2c(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21 45245938 HNNBGLRKAYUYCE-SZPZYZBQSA-N 499.575 4.017 0 1 JIAF O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N[C@@H](c1ccc(Cl)cc1)C(F)F 73222588 ZKHDHRQXGNKJKR-FQEVSTJZSA-N 475.927 4.477 0 1 JIAF C[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82083285 AGAXOWVULZTCOX-QGZVFWFLSA-N 483.037 4.363 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 82172982 BMNPOJFAZBUDLG-SKPFHBQLSA-N 498.595 4.250 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(OC)cc2OC)cs1 82194986 CCUZQVYSNDOJNR-WWMYMODYSA-N 461.628 4.100 0 1 JIAF COc1ccc(C(=O)NCc2ccccc2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O 84654131 IJIRWDLJGHVIOL-UHFFFAOYSA-N 479.533 4.491 0 1 JIAF CC(=O)Nc1ccc(-n2nncc2COc2cc(C)c3c(c2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC3)cc1 95596680 OEYDPSUHEAHJHR-JCVZSFDNSA-N 460.534 4.218 0 1 JIAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904707 QOZXZLIIDCIPSM-NMVJMZGASA-N 493.510 4.467 0 1 JIAF COc1cc2ncnc(NCc3ccc(F)c(F)c3)c2cc1OCCCCCCC(=O)NO 114298354 ZMEIQXXXNGNPEW-UHFFFAOYSA-N 460.481 4.363 0 1 JIAF O=C(C1CC1)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1 141155016 GFBYCELIYZMSCW-UHFFFAOYSA-N 484.088 4.347 0 1 JIAF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F 165209948 OVDGYTOZNODCOE-OAQYLSRUSA-N 488.503 4.318 0 1 JIAF CC(C)c1nn(-c2ccc(C(N)=O)c(NC(C)(C)C)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12 169703517 MLLBEJFSCDUQRT-UHFFFAOYSA-N 497.607 4.439 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN4CCC[C@H]4C3)c(F)c2)n1 261131658 LGKCGSJHRJSDNC-AVCGJXAMSA-N 482.604 4.050 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)cc(F)c2[nH]1 586937947 SHMNALYXVPRYNW-CQSZACIVSA-N 458.378 4.237 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(OCCN(C)C)cc4[nH]3)CC2)cc1 586955596 SHFWBNRSKYJWBA-UHFFFAOYSA-N 470.639 4.195 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028421 YCEWAFWTXXSORH-DQLDELGASA-N 457.621 4.493 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338962 PGTYVKKRQRAABP-PPDPLCHTSA-N 497.519 4.200 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)OCC)CC2=O 587474296 GEECFQOWWZFOLO-BVZFJXPGSA-N 461.555 4.259 0 1 JIAF CN(C)/C=C\[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582899 PAKYZCNGSOUVBY-XKGZYELDSA-N 486.568 4.069 0 1 JIAF COC(=O)[C@@]1(c2cccc(Br)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587680711 PSNJTNHZHABQLY-YPMLDQLKSA-N 457.137 4.302 0 1 JIAF CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccccc1F 587730135 WUPSEGFFUUODAC-MQJDWESPSA-N 462.294 4.321 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587769653 YVXYHCUGCYLIPW-NYHFZMIOSA-N 476.390 4.490 0 1 JIAF COCCOCCOCCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587797034 VFQTZRPTIDFVON-WAIKUNEKSA-N 482.390 4.270 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccccc2)(c2ccc(CN3CCSCC3)cc2)N1 962894006 GQQFDJWDHSDYJK-IGKIAQTJSA-N 462.590 4.265 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(Cc1ccccc1)c1ccccc1N 963136486 FSKIDHGNHOGFND-NBGIEHNGSA-N 465.575 4.458 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cccc(Br)c1 963143067 MELRAMQDOQKPTN-AUUYWEPGSA-N 453.358 4.416 0 1 JIAF COc1cc(C(=O)N2C[C@H](C)OC[C@H]2CCO)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772602879 PLMHHBJXBHCBMU-BOUXLOLZSA-N 491.947 4.224 0 1 JIAF Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)[C@@H]2CCCCN2)sc1CCO 1772650283 XCGURELGTFUFHU-GHTZIAJQSA-N 477.005 4.387 0 1 JIAF C[C@@H](CCOc1ccc(-c2noc(C(F)(F)F)n2)cc1)CCN1CCN(c2cc[nH]c(=N)c2)C1=O 1857563249 QEIPNXBZMRFSAH-OAHLLOKOSA-N 490.486 4.300 0 1 JIAF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)C=CSC)[C@H](C)[C@]21C 2356617887 WAJCGTCCWFRXDF-FBEIBLLPSA-N 478.607 4.325 0 1 JIAF CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)O[C@H](C)[C@H]1OC(=O)[C@H](C)CC 2356800744 REHSNQDRMFVVHM-HBVKEFHRSA-N 489.609 4.207 0 1 JIAF COc1ccc(CCNC[C@@H](O)COc2ccc3c(=O)cc(-c4ccccc4)oc3c2)cc1OC 1542210 OQCULVWGYINQAR-OAQYLSRUSA-N 475.541 4.049 0 1 JIAF CC1=C2CC(=O)O[C@H](c3ccoc3)[C@@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC(=O)O 13552162 NLNLACOJSWLNHE-CAGQZXHQSA-N 472.534 4.202 0 1 JIAF in-vitro O=CN(O)CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1 13588984 FBMZZKJWNJGIID-UHFFFAOYSA-N 485.544 4.384 0 1 JIAF CN1C(=O)[C@@H](NC(=O)Nc2cccc(Br)c2)N=C(c2ccccc2)c2ccccc21 13732823 OEVJVZBGSGPADR-OAQYLSRUSA-N 463.335 4.411 0 1 JIAF C[C@@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@H]3[C@@H](C)CO[C@]3(C)O5)C[C@H]3[C@H](C)CO[C@]3(C)O4)C[C@@H]12 14885880 HFZTVRRNBDAJIS-GLSYIGQNSA-N 456.579 4.487 0 1 JIAF O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc3c(cc2n1Cc1ccc2c(c1)OCO2)OCO3 26005301 PGDSQHCYBSJOHQ-UHFFFAOYSA-N 459.410 4.241 0 1 JIAF COc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3c(c2)-c2ccccc2C3=O)CC1 28115927 WOCJHCNNNJXIHN-UHFFFAOYSA-N 497.551 4.466 0 1 JIAF Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3cc(OCc4ccccc4)ccc32)cc1 28331026 GINYLVVXYPBAJH-UHFFFAOYSA-N 459.571 4.416 0 1 JIAF Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1 28390457 OCCPUDPMKJXBQC-NRFANRHFSA-N 457.482 4.484 0 1 JIAF CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)C1 28463418 XNCXMOJZOJYPBA-MOPGFXCFSA-N 494.583 4.336 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccccc2Cl)n2nccc2N1 34393572 BSJUVEYUXCWSQM-QHCPKHFHSA-N 451.933 4.313 0 1 JIAF CCCCCC[C@H](O)[C@H](CCC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140070 IZHJRKJUNADDBG-FNAHDJPLSA-N 485.710 4.293 0 1 JIAF C[C@@H](Cc1ccccn1)N1C(=O)c2ccccc2[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 68196726 UUCPNZGXIVELPR-KSFYIVLOSA-N 469.463 4.425 0 1 JIAF CNC(=O)c1cccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1C 72109968 XWABHDWTIPOKIW-UHFFFAOYSA-N 477.305 4.434 0 1 JIAF CCN(c1nc(NCCCN2CCCC2=O)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82066427 BLWDVKGNTWSRDX-UHFFFAOYSA-N 468.602 4.256 0 1 JIAF CC(=O)NCCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(-c2ccccc2)cc1 82159736 ADIZUSPHVGDQGX-PMACEKPBSA-N 471.605 4.159 0 1 JIAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1 84670708 BPTWIXQUGNKCHT-FQEVSTJZSA-N 488.371 4.477 0 1 JIAF CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1 84710257 RVBGHTGHDLQSCG-SNAWJCMRSA-N 475.593 4.473 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688813 YNBGRPLIUXSJPN-FHAGJXEFSA-N 467.610 4.041 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H](CO)N3C)cc1 95796744 GNSHHRJMKAZSTL-HRNNMHKYSA-N 482.577 4.064 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)Nc3ccccc3)CC[C@@H]21 95889022 LGTVWWUHSFRGEQ-UMXIMWEHSA-N 491.588 4.225 0 1 JIAF O=C(O)CCNC(=O)c1ccc([C@H](Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)C2CCC2)cc1 96170482 XRPOBIXWDUDUHV-JOCHJYFZSA-N 487.482 4.444 0 1 JIAF COC(=O)[C@@H](N)CCCCNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 96316666 ZCHAVCZESYVIJN-QFQWDVBJSA-N 488.713 4.349 0 1 JIAF COc1cc(/C=C2\OC(=O)C(c3ccc(F)cc3)=C2c2ccc(S(C)(=O)=O)cc2)ccc1O 96923093 LCGFGKCSZRITGJ-HMAPJEAMSA-N 466.486 4.452 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1 103276557 YYPRJGUBFYGINS-SFHVURJKSA-N 462.547 4.130 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(C[C@@H](c3ccc(C)cc3)N(C(C)=O)[C@H](c3ccc(C)cc3)C2)S1 103280139 NMOYFBWCSOLAPY-ZEQRLZLVSA-N 478.618 4.427 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1 114602868 RCWSDRYOQJIECB-UHFFFAOYSA-N 480.659 4.330 0 1 JIAF Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCC(C(=O)N4CCC(O)CC4)CC3)cc12 114713519 FSLGBAIKMSWTBY-UHFFFAOYSA-N 472.655 4.183 0 1 JIAF Cc1c(C(=O)NCCO)c(CO)nn1-c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12 143675717 ZCGRNQIQUJMSGI-UHFFFAOYSA-N 489.519 4.219 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2C[C@@H](c3ccccc3F)C[C@@H]1Cc1[nH]ncc12 169344231 KYMTURMJKPIJCE-QUJCMNEKSA-N 466.460 4.197 0 1 JIAF O=C1O[C@H]2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)[C@H](c3c(O)c4ccccc4oc3=O)[C@@H]12 169362587 YLBOFBHNQGLFGS-FBBABVLZSA-N 480.428 4.051 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(=N)NO 169695431 IKDITXHTDMCRRN-DHIUTWEWSA-N 491.569 4.248 0 1 JIAF Cc1ccc2ccn(-c3ccc(=O)n(Cc4cccc(NC(=O)OCCCCN(C)C)c4)n3)c2c1 206912418 IEHJKOVLBYSKHB-UHFFFAOYSA-N 473.577 4.434 0 1 JIAF COc1cc(-c2nc3ccc(C(N)=O)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996201 SVMFPGSNRGDMAG-UHFFFAOYSA-N 495.333 4.117 0 1 JIAF Cc1cc(-c2nc3c(I)cccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125873 UVRPOTAEVJDJHV-UHFFFAOYSA-N 481.237 4.404 0 1 JIAF C[C@]1(c2nc3c(Br)cnc(Br)c3[nH]2)C=C(c2ccccc2F)NO1 587157890 VHKDYOMWZFTVAT-MRXNPFEDSA-N 454.097 4.413 0 1 JIAF Cc1c(Br)cnc2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc12 587171378 XWYOQSPSYHIZOS-GOSISDBHSA-N 475.343 4.236 0 1 JIAF Cc1c(I)cnn1[C@H](C)c1nc2cc(Br)c(F)c(F)c2[nH]1 587182914 UFGXFWCKRXWKJY-ZCFIWIBFSA-N 467.055 4.322 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1sc3c(c1C(=O)OC)CCC3)CC2=O 587492575 AVHYZXNOTPLSRC-XMMPIXPASA-N 457.548 4.434 0 1 JIAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CCC3=Cc4nc5nc(O)nc(O)c5cc4C[C@]3(C)[C@H]21 587560736 FGIOXORVGPOGHH-SGQDEDQJSA-N 491.588 4.365 0 1 JIAF Cn1cccc1CN1CCc2sccc2[C@]1(C)c1ccc(S(=O)(=O)N2CCCC2)cc1 962372878 KGXAEHJBTGNNKA-DEOSSOPVSA-N 455.649 4.193 0 1 JIAF CCOC(=O)[C@]1(c2cccc(OC(C)=O)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952532 IPBAZGZQVJRNCM-XMMPIXPASA-N 477.479 4.089 0 1 JIAF COc1cccc([C@]2(c3cccc(CN4CCC4)c3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963226292 DRHNYKPKYUJYCT-JDXGNMNLSA-N 479.580 4.340 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccccc1 1772600156 ODQGXNCXLBCWNH-HSZRJFAPSA-N 462.575 4.034 0 1 JIAF C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1 1857598213 ZOWOIFCPAIVCHT-NSCUHMNNSA-N 470.451 4.496 0 1 JIAF CS(=O)(=O)c1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1 1857762379 LEGQBTRPHGOTTN-UHFFFAOYSA-N 479.508 4.377 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@@H]4[C@H](C)CC[C@H]42)C3(C)C)[C@@H]1OC(C)=O 2356536738 AOLXWOJZYPAABO-GBDFOICESA-N 492.653 4.405 0 1 JIAF CN(CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)c1ccccc1 4201930 BSHUDXWDVQBYFA-UIOOFZCWSA-N 489.616 4.155 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCCN1CCCC1 4205054 QGYKWCUZOQHKNB-UPVQGACJSA-N 455.986 4.433 0 1 JIAF O=C(O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 13446672 ZWBCMWXJAMFLQL-VWLOTQADSA-N 451.526 4.101 0 1 JIAF CN(CCOc1ccc(/C=C(\CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cc1)c1ccccn1 26497918 HEOBOIXUUQSKRY-DREZUNHVSA-N 463.578 4.104 0 1 JIAF CN1CCN(CC(=O)O[C@@H]2CC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 40878121 OUNJNJICLLAMIU-ABQAWVCCSA-N 487.688 4.362 0 1 JIAF Cc1ccc(S(=O)(=O)n2c(-c3ccc(-n4cncn4)cc3)nc3c(F)cc(F)cc32)cc1 43017209 HUMRHCFDTMKLRU-UHFFFAOYSA-N 451.458 4.108 0 1 JIAF CCNc1nc(N2CCC(CNC(=O)c3cc(F)ccc3C)CC2)nc2cc(OC)c(OC)cc12 82119325 BZPICTAZOKYQJE-UHFFFAOYSA-N 481.572 4.173 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc(C)c2)CC1 82160132 RGQFFBVWMRBPJD-UHFFFAOYSA-N 497.521 4.387 0 1 JIAF OC1C2(Cl)[C@@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@]3(Cl)C1(Cl)[C@@]5(Cl)[C@@]24Cl 100066602 MBEIHNKADVMCJM-XMTAMDEBSA-N 492.655 4.410 0 1 JIAF in-man COc1ccc([C@@H]2C/C=C/C[C@@H](C)Oc3ccccc3C(=O)N(C)[C@@H](C)C(=O)N2)c(OC)c1 100083638 PLLQGFFROYVUEK-CKCWJGIDSA-N 452.551 4.139 0 1 JIAF C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 104558937 UDJNFSGLYJTRHU-BQQUOAEZSA-N 480.605 4.156 0 1 JIAF COc1ccc(-n2c(CCN3C(=O)c4cccc(OCC5CC5)c4C3=O)nc3ccccc3c2=O)cc1 113765940 ULMKMPLKFRBYMF-UHFFFAOYSA-N 495.535 4.022 0 1 JIAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@]3(CN)CCNC(=O)CC3)s2)c1 117899657 XZNSAPQKCCPMIG-OAQYLSRUSA-N 476.528 4.168 0 1 JIAF Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNCCC(F)(F)F)c12 169708355 WOZJHVRYLWDLPU-JTQLQIEISA-N 471.480 4.291 0 1 JIAF O=C(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)[C@]12CCC[C@H]1C[C@@H](NC1CCOCC1)C2 169710335 TXFLNOPTEGFOID-LEEZEASISA-N 465.560 4.072 0 1 JIAF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3cc(Cl)ccc3C(=O)N2)CC1 205121230 IJYNGHYQWAZCAH-IBGZPJMESA-N 488.371 4.058 0 1 JIAF Cc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)COP(=O)(O)O)c(C)c2)cc1 299840716 YZTPYDULEPXFQO-XMMPIXPASA-N 463.511 4.161 0 1 JIAF CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1OC 299858380 RBUOOAWSOBJQFN-UHFFFAOYSA-N 452.551 4.320 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 299879947 LMMQDNISMADOIP-GNKBHMEESA-N 453.542 4.230 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)cc(F)c2[nH]1 586937944 SHMNALYXVPRYNW-AWEZNQCLSA-N 458.378 4.237 0 1 JIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586965849 ZKHQRKZZVXTUOZ-UHFFFAOYSA-N 457.563 4.251 0 1 JIAF CC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586986001 TXSORLZQULUQJP-OAHLLOKOSA-N 490.301 4.039 0 1 JIAF CCOC(=O)[C@@H]1Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@H](C(=O)C(F)(F)F)C1 586987190 UJUNZCZEEQHWQH-IAQYHMDHSA-N 469.415 4.492 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1 587006449 KBLNNJDIDAXZST-UHFFFAOYSA-N 498.362 4.450 0 1 JIAF N[C@@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1F 587142876 OWCZNNCBRKXGOJ-LBPRGKRZSA-N 466.254 4.001 0 1 JIAF N[C@@H](Cc1nc2cccc(I)c2[nH]1)c1ccc(Br)cc1F 587144078 IEDBCTHGWJISSK-LBPRGKRZSA-N 460.088 4.312 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240333 STXBBDWWIDCJMF-ULNAFTNLSA-N 455.534 4.443 0 1 JIAF Nc1ccc2oc(-c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)cc2c1 587251836 NIOPVVWQNYXYMX-UHFFFAOYSA-N 491.490 4.481 0 1 JIAF COC(=O)[C@@H](Oc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC)c1ccccc1 587439643 MCKOCQMXCCBZKG-BAEUJYSMSA-N 460.482 4.486 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OC)c1OC 587596199 VEXQIVONRXOAQC-RLWLMLJZSA-N 480.469 4.140 0 1 JIAF COC(=O)Cc1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587783624 XKYZNXGUMHMOCR-UHFFFAOYSA-N 455.923 4.400 0 1 JIAF COc1cccc(CCc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)c1 587930041 CPLGPDIPIHVZNA-UHFFFAOYSA-N 497.643 4.399 0 1 JIAF C[C@]1(C[C@@H](c2ccccc2)[C@@H]2C(=O)Oc3c(O)cccc3C2=O)NCCc2c(C(=O)O)cccc21 963133838 TVVRMURLPDLOAL-JMFZDZGDSA-N 471.509 4.043 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NCc1cncnc1)CC3 1772585928 HHCOZHCZSDUUGI-NRFANRHFSA-N 453.571 4.097 0 1 JIAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(F)c(Br)c3)nn21 1772605802 GMVXDNCTYYLQTI-KRWDZBQOSA-N 484.329 4.080 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4[C@H]5CCC[C@H]4CC5)C3)cc2c1 1857569342 UEAYCUYNQGMGAV-KMDXXIMOSA-N 486.616 4.047 0 1 JIAF COc1ccc(NC(=O)N2CC[C@](C)(O)[C@@H](NC(=O)C3CCCC3)[C@H]2c2ccccc2)cc1 2356298212 BXLCCMLGWDICAI-UMFSSWHCSA-N 451.567 4.100 0 1 JIAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@H]2[C@H]1O 2356315842 UYFMDKBTNUORPF-YECUZTBUSA-N 469.651 4.017 0 1 JIAF CC(C=CC=C(C)[C@H](O)[C@H](C)[C@H](O)C[C@H](O)[C@@H](C)C=CC=C(C)C(=O)O)=Cc1coc(C)n1 2356381997 JCFFOKMRQOWECW-CTNWHBIWSA-N 459.583 4.221 0 1 JIAF O=C1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1 598975 XTSMGYUOSWQEGE-GOSISDBHSA-N 469.385 4.275 0 1 JIAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 786152 KZZOQTKWCWVSKW-YMSRPXOMSA-N 480.605 4.156 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153702 HKVZKZKDRAYNDO-BBVWWWHTSA-N 463.578 4.038 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4211478 JZERVTQTYPBGJR-GGPKGHCWSA-N 464.324 4.009 0 1 JIAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccccc3)CC(=O)N12 16032555 DNCAGAMIBRLDMV-YWEHKCAJSA-N 465.553 4.104 0 1 JIAF biogenic CC(=O)O[C@]12CCC(C(=O)OCCC(C)C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966581 LGESFEADIBCBSG-OMVNRVKDSA-N 488.577 4.287 0 1 JIAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN(C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 39015241 PUZNPKYWTAXHCD-AMGIVPHBSA-N 498.645 4.306 0 1 JIAF CS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1 45349737 VTJDLSKJFMRALX-UHFFFAOYSA-N 457.379 4.150 0 1 JIAF O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1Cl)N1CCCC1 59112839 TYGMGAZPXWLANI-UHFFFAOYSA-N 451.998 4.337 0 1 JIAF Cn1cc(-c2c[nH]c(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)n2)cn1 64549289 FXGBGVJAZLIVMA-DEOSSOPVSA-N 453.546 4.284 0 1 JIAF Cc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C(C)C)cc1 66114139 KDXAINLFGGDJHN-UHFFFAOYSA-N 493.673 4.422 0 1 JIAF COc1cc(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)ccc1OC[C@@H](O)C(C)(C)O 71329351 XYVIHRJUIIUQSN-JOCHJYFZSA-N 482.529 4.172 0 1 JIAF in-vitro COc1cccc(CNc2nc(N(C)C[C@H](O)c3ccccc3)nc3cc(OC)c(OC)cc23)c1 82126522 HNKFFBIGKFVXKV-QHCPKHFHSA-N 474.561 4.438 0 1 JIAF COc1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CCCN2CCCC2=O)cc1 82190035 NPRXSLSIXQNAJK-UHFFFAOYSA-N 462.579 4.188 0 1 JIAF CC(C)(C)c1nnc2c(C(=O)NCCc3nc4ccccc4s3)cc(Br)cn12 95579913 SKVMIEWBMMKVNQ-UHFFFAOYSA-N 458.385 4.372 0 1 JIAF CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)c(Cl)c1 95587627 XVSCQIULGKNVBL-UHFFFAOYSA-N 481.961 4.322 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(-c3ccccc3F)cc2C1=O 95702315 UFTAWPWKUOWBOI-BVFVYWQFSA-N 477.580 4.240 0 1 JIAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)cc1 95866785 STJDFPNQFZKWTQ-BFLUCZKCSA-N 459.521 4.004 0 1 JIAF COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1 95875601 UFGSLIIBFIKYGC-SLQPCKNISA-N 463.622 4.239 0 1 JIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@@H]1CO 95877441 VOXSBPZYOQLDDG-TUSQITKMSA-N 470.541 4.194 0 1 JIAF C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O 96178511 AHINGSSLZMRJDA-UZTOHYMASA-N 459.546 4.117 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)[C@H]1CC[C@@H](C2)N1 113225670 JSKSHENVZVESEE-DOTOQJQBSA-N 451.452 4.154 0 1 JIAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C34CC5CC(CC(C5)C3)C4)c2cn1 117684386 DSNHCXNKKZEERJ-UHFFFAOYSA-N 480.620 4.453 0 1 JIAF COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(Cl)c1-c1ccc(S(C)(=O)=O)cc1 146935826 HZFNIBNURWTAPV-NSHDSACASA-N 492.388 4.489 0 1 JIAF CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2)cc1 198842668 JRSSKKAVIYPECV-UHFFFAOYSA-N 467.591 4.267 0 1 JIAF CCN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1 204962092 DLVZFHSPTMHQJL-UHFFFAOYSA-N 494.539 4.031 0 1 JIAF C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)[C@@H](C)C(=O)O 255263402 RTNGIMICQRLLNS-FXWJLGCQSA-N 462.671 4.497 0 1 JIAF CCOC(=O)C1=C(Nc2ccc(CC)cc2)C(=O)N(c2ccc(CC)cc2)[C@@H]1C(=O)OCC 299827888 OTPKGRVFVZRRNF-QHCPKHFHSA-N 450.535 4.019 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc1-2 586885372 MOKQXDMUAYRNCS-HLLBOEOZSA-N 494.534 4.125 0 1 JIAF Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccoc4C4CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586900941 GTTQASJZKMFPPT-UHFFFAOYSA-N 489.557 4.299 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cncc(Cl)c3[nH]2)CC1 586926050 KWOHZYYRHKEWJA-UHFFFAOYSA-N 476.986 4.452 0 1 JIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(CN5CCOCC5)ccc4[nH]3)cc2)c1C 586948793 LKAODLVEDSBCCM-UHFFFAOYSA-N 476.602 4.480 0 1 JIAF Nc1nc(-c2cccc(-c3nc4c(I)cnc(Cl)c4[nH]3)c2)cs1 587020761 FGIHHDUMSVFGGS-UHFFFAOYSA-N 453.696 4.589 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(c2nnc(C)o2)=COc2ccc(Br)cc21 587372697 QXZSPCDVROCKLQ-NRFANRHFSA-N 454.280 4.325 0 1 JIAF COc1ccc(Cl)cc1[C@@]1([C@H]2CCCN(C=O)C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587500693 NJTWBKGJNVYUBB-FNZWTVRRSA-N 467.949 4.483 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547217 LFFBGGGDYZIDLQ-BWKNWUBXSA-N 466.873 4.425 0 1 JIAF COc1cc(Br)c2c(c1)NC(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587682391 LRHRUKLETORTCN-DCXZOGHSSA-N 470.136 4.089 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cn(C)c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587757538 ONSPXOIKKABVCD-ZLOXQWCVSA-N 473.342 4.255 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587759312 FTCMYAXDVJGYQD-DHZVRSILSA-N 485.394 4.138 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1c(I)cnn1C 587854711 ICVSYDGVHNNMIP-UHFFFAOYSA-N 491.116 4.282 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1 653724765 OTOUCEKJIQXXLM-DYLHXGEVSA-N 469.589 4.496 0 1 JIAF CC(C)CS(=O)(=O)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963172484 CYWUQCGTWVMMCE-LPHOPBHVSA-N 475.916 4.477 0 1 JIAF COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](N(C)CC3)[C@]21N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963228772 JAYNYKOGVHHLHM-SHYVVPPMSA-N 483.612 4.232 0 1 JIAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1c[nH]c2c(Cl)cccc12 963665042 FWTPZKSVFJDFNY-LSQMVHIFSA-N 489.959 4.024 0 1 JIAF CC(=O)NCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c(-c2ccccc2)n1 1772570119 SRKKBPIGHIAVHD-UHFFFAOYSA-N 494.477 4.451 0 1 JIAF COc1c(N2C[C@@H]3CCCC[C@H]3C2)c(F)cc2c(=O)c(C(=O)N3CCSC3)cn(C3CC3)c12 1911574522 AMFNITZIRFYQBM-HOTGVXAUSA-N 471.598 4.257 0 1 JIAF CC[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356419531 WADMTJKRYLAHQV-ZGWKCYPHSA-N 478.714 4.196 0 1 JIAF CCC[C@H]1c2ccccc2[C@@H]1CCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1 2356802339 SCPGCXRMBAHFOZ-RTBURBONSA-N 470.565 4.444 0 1 JIAF CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@@]4(C)C3=CC[C@@]12C 2356814277 BZJPLRRTRBOZJC-QBAIOCJHSA-N 454.629 4.339 0 1 JIAF COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1 776191 LWBAEQVRHHMEKB-UUOWRZLLSA-N 467.610 4.026 0 1 JIAF O=C(O)CN1CN(c2ccccc2)C2(CCN(CCC(c3ccccc3)c3ccccc3)CC2)C1=O 3938682 BNMJRKJLCRSUJA-UHFFFAOYSA-N 483.612 4.434 0 1 JIAF COc1ccccc1CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)C1=O 15954641 JLDJSHCRNMUJAF-UFHPHHKVSA-N 465.553 4.370 0 1 JIAF biogenic CC(C)[C@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958870 ZZQJLJZXUKJYMV-VNZAXJPBSA-N 484.600 4.422 0 1 JIAF biogenic COc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(C)cc3)C2=O)cc1OC 16043164 PXHPZGSWLMINKB-FUFSCUOVSA-N 495.579 4.379 0 1 JIAF biogenic O[C@@H](COc1cccc2ncccc12)CN1CCN(CC(c2ccccc2)c2ccccc2)CC1 22934463 ZKGIFGXNCCPBBF-AREMUKBSSA-N 467.613 4.424 0 1 JIAF CSC[C@@H]1O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 38142725 HGJSCSCASKLPGW-JJXSEGSLSA-N 467.758 4.120 0 1 JIAF C[C@]12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2 49066518 POPMFYTWOQSHIL-LOYHVIPDSA-N 487.563 4.239 0 1 JIAF COC(=O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(Cl)cc3)c3cccc(F)c3)CC2)n1 66262428 RMFZBDNZXAPFSZ-NRFANRHFSA-N 485.943 4.120 0 1 JIAF C[C@H](NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C(F)(F)F 71319261 NNEPHZMMSYMBQT-GLQYFDAESA-N 479.421 4.434 0 1 JIAF COc1ccc(C(=O)Nc2cc(OC)ccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 73196133 SFBWDTVAJBEHQM-UHFFFAOYSA-N 488.588 4.350 0 1 JIAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3ccc(F)cc3)n2)cc1OC 82140008 ZCVUEDOYLWPRRC-UHFFFAOYSA-N 464.541 4.215 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(OCC)cc1 82197748 OXTAXFCWDXUVJU-NEMBYPDQSA-N 478.633 4.329 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@@H](OC)CN(C)C2=O 95681088 KSGMCQNGSPAWRQ-UNVFRBQDSA-N 497.636 4.050 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C 95688694 FNWJNXZWDLFJNZ-XMERXJNXSA-N 479.621 4.041 0 1 JIAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CC5CCOCC5)C[C@H]34)cc2)cc1 95875086 FGZZTGXCUNFRPX-FCEKVYKBSA-N 450.623 4.013 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C4CCC4)CC3)cc2)n1 142063196 GUTYFNDOKZOYFE-GBXCKJPGSA-N 478.641 4.301 0 1 JIAF Cc1c(N(C)S(=O)(=O)c2ccc(-c3ccc4c(c3)CNCC4)cc2)c(CC(C)C)nn1C 150009780 RSFRJVKGQDTUAK-UHFFFAOYSA-N 452.624 4.065 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(OC)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 169327909 WTYULITUDWJPSK-JCYRPKCISA-N 462.477 4.149 0 1 JIAF CCN1C(NCCc2ccc(Br)cc2)=N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1C 169334122 VDJYKOOKOFMGBN-ZLGUVYLKSA-N 458.400 4.192 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C[C@@]12Cc1ccc3ccccc3c1C2 169369138 WWHBVDPXSKVTSJ-PNOMCCPKSA-N 493.603 4.074 0 1 JIAF O=C(NCCN1CCC(O)(Cc2ccccc2)CC1)Nc1ccnc2c(Br)csc12 220129540 FAIMTXULCHXHME-UHFFFAOYSA-N 489.439 4.250 0 1 JIAF N#Cc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1OC(F)(F)F 220235917 RAKSTPPLYSELJA-UHFFFAOYSA-N 482.465 4.245 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1OC[C@@H]1CNCCO1 299823939 DASSZNLRTVPHHV-ZDUSSCGKSA-N 468.863 4.421 0 1 JIAF COc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccccc3F)nn2)cc1 473083281 BJWKXFJMKKLIGW-UHFFFAOYSA-N 464.526 4.271 0 1 JIAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@H](C(=O)c2ccccc2F)S3)cc(OC)c1OC 473167193 GTHRWOIRKBWRMJ-SIKLNZKXSA-N 496.520 4.345 0 1 JIAF NC(=O)c1[nH]c(=Nc2ccc3ccc(F)cc3c2)sc1NC(=O)c1ccc(Cn2ccnc2)cc1 473179061 BERTVBSXZCQFSW-UHFFFAOYSA-N 486.532 4.197 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cncc(C)c3[nH]2)cc1 586948376 HQFXBTZUIQNACN-UHFFFAOYSA-N 468.535 4.150 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c2c1 587175310 XXTVKOUUZGIOKQ-DEOSSOPVSA-N 481.505 4.140 0 1 JIAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2c(Br)cnc(Br)c2[nH]1 587194213 OHLFTEZWQOCIOU-SNVBAGLBSA-N 477.201 4.000 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cncc(Br)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240776 WQDHPSYKOQDCFA-ORBZYBPHSA-N 451.365 4.275 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587343318 JQOFJNWOYWOHNZ-AIGMYPEUSA-N 499.535 4.449 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4ccc(OC)c(OC)c4)Oc4ccc(C)cc41)[C@@H](C2)C3=O 587456330 TYANFTFQTVVJHQ-BJHZDCIISA-N 472.493 4.367 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)cc1O 587567911 FUDYJUROQVXUGH-FXAWDEMLSA-N 460.223 4.405 0 1 JIAF NC(=O)c1ccccc1OCc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1 587579797 QJFFPBDYXVMNLA-RCZVLFRGSA-N 457.438 4.366 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(C(F)(F)F)nn3C)c(=O)c3ccccc23)cc1OCC 587668412 LVTVZFIYEWYLFM-UHFFFAOYSA-N 486.450 4.302 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)ccc2OCC(=O)O)N1 587675629 AMZFZXFILNAVQX-YYSFKGJASA-N 473.136 4.438 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)Oc3ccc(Br)cc32)N1 587679209 DUUYQABSVSGTJB-LZVRBXCZSA-N 455.121 4.438 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(COc3ccccc3C(N)=O)o2)N1 587751386 YEVWUNLSAYYCOG-LAJNKCICSA-N 459.315 4.483 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587766719 WPVPARDMWJZYCA-DMZKTXOQSA-N 458.331 4.339 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587773764 KVOMXLTUGXJALX-FVFKCLOFSA-N 455.368 4.116 0 1 JIAF COc1ccc(OC)c([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587808841 QWHLEVYYTCPMHM-XUSGNXJCSA-N 452.320 4.248 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CNC(=O)c1ccccc1C(F)(F)F 587868344 KSUZJNPQICQNNG-UHFFFAOYSA-N 472.345 4.062 0 1 JIAF Cc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(N)=O)ccc43)C2)s1 653829282 ANDPRRPLKHWEBW-ZWKOTPCHSA-N 459.575 4.481 0 1 JIAF CC1=C([C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)[C@H](c2ccc(F)cc2)CC(=O)N1 962662989 JECUYAFNLAOUNC-YNOBPPCASA-N 473.548 4.265 0 1 JIAF COc1ccc(OC)c([C@]2(C[C@@H](C)CC(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962763253 JXKQCUABCTYQKB-LEDSTXDGSA-N 465.468 4.094 0 1 JIAF CC(C)CS(=O)(=O)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963172483 CYWUQCGTWVMMCE-APWZRJJASA-N 475.916 4.477 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c(N2C[C@@H](C)O[C@H](C)C2)nc2c(C)cccn2c1=O 963259827 UXBFDGOPUVXOQI-QTDDQOEGSA-N 460.622 4.363 0 1 JIAF COc1ccc(Cl)c2c1CCN[C@H]2c1cc(C)c(OCC(=O)NCC(F)(F)F)c(C)c1 963270385 OXNLWPLDSZLSLG-FQEVSTJZSA-N 456.892 4.258 0 1 JIAF N=C1N[C@@](c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C(F)F)C[C@@H](C(F)(F)F)O1 1772596122 KBBIFDWOKVWATN-GUYCJALGSA-N 466.769 4.462 0 1 JIAF COc1cc(C(=O)N2CC[C@@H](O)[C@@H](C)C2)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772610104 JUKYMUDXJNGELI-FASAQXTFSA-N 461.921 4.455 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNCC(F)(F)C1 1772614640 BZRWQRSJTGOBHC-UHFFFAOYSA-N 452.383 4.122 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCCCN)cc4)cc3n2)cc1Cl 1857609827 LAVWCKMLXXBAJB-UHFFFAOYSA-N 464.953 4.418 0 1 JIAF COc1c(OCCCCN2CCN(C)CC2)cc(O)c2c(=O)cc(-c3ccc(Cl)cc3)oc12 1857639349 RBGGWRIOXVRTBK-UHFFFAOYSA-N 472.969 4.234 0 1 JIAF C[C@H]([C@H](O)[C@H](O)[C@@H](C)C(C)(C)C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356384709 WJAMDPDVVOJXLF-OZBSPTTESA-N 478.714 4.196 0 1 JIAF CC(=O)[C@](O)(C(C)C)[C@@H]1OC(=O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C(CC[C@]3(C)[C@H]12)[C@@]1(C)CCC(=O)C[C@@H]1CC4 2356470041 LGLOKOSBXYOJBP-VAXDBDDXSA-N 482.617 4.094 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](c2cc[nH]c(=N)c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356737102 VCXBIRSWSYARKD-MHBGZZOHSA-N 458.514 4.286 0 1 JIAF C[C@]1(C2CCCCC2)O[C@@]2([C@@H]3CCC[C@H](CC4=CN[C@H](N)C=C4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356872882 ZBVMDWWIRHPEQH-XDHOWIJOSA-N 457.703 4.499 0 1 JIAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4cccnc4)nn(C)c3N(C)C(=O)C2)cc1 576812 NGIATVCYOFEYDQ-UHFFFAOYSA-N 462.517 4.012 0 1 JIAF Cn1c2c(c3ccccc31)CCN(CCCCN1CCN(c3cccc(Cl)c3)CC1)C2=O 1623028 ZXDMGMNETBRKMC-UHFFFAOYSA-N 451.014 4.432 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4054278 MBAOUKLRXUWSLR-LADGPHEKSA-N 455.986 4.433 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4075570 YEYHFNDNGNZLOL-FULLSBAXSA-N 496.611 4.296 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4204573 DFADNIBZNJGECG-NOOIUNMQSA-N 471.557 4.115 0 1 JIAF COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cocn1 13490418 SCUGGJJXJHUTKH-UHFFFAOYSA-N 489.532 4.044 0 1 JIAF Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1-n1cccn1 13797318 VTOWCNHGZNRYSU-UHFFFAOYSA-N 459.928 4.102 0 1 JIAF O=C(/C=C/c1ccc(Sc2ccccc2/C=C/C(=O)N2CCOCC2)c(Cl)c1)N1CCOCC1 13814818 LOKMFEWDWMYUHX-KZZDLZNXSA-N 499.032 4.235 0 1 JIAF Nc1nc(N)c(-c2ccc(NC(=O)NCc3ccccc3)cc2)c(COCc2ccccc2)n1 14970751 CRWVLECQBDATTM-UHFFFAOYSA-N 454.534 4.347 0 1 JIAF CC[C@@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 15150976 XRAOZUADTKLWOA-ICPLQIHGSA-N 450.579 4.496 0 1 JIAF biogenic CN(C)C(=O)O[C@H]1C(=O)N(C)c2ccc(Cl)cc2[C@@]2(c3ccccc3)N1C2(Cl)Cl 17218136 KKJMOKLDOLBGQK-RDATUHMCSA-N 454.741 4.031 0 1 JIAF O[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22925302 GJDQYWYMCFMZIM-MHZLTWQESA-N 466.572 4.292 0 1 JIAF CSN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4C)CC3)c(F)c2)C(=O)O1 28360821 TVWHXOKTRYZWOH-IBGZPJMESA-N 474.627 4.323 0 1 JIAF CCCCc1nc2ccc(O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28757207 UNVNHFHIKCWHHG-UHFFFAOYSA-N 452.518 4.340 0 1 JIAF in-vitro O=C(NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1)Nc1c(Cl)cccc1Cl 43195433 AEZFKDJHFYYLFS-UHFFFAOYSA-N 455.305 4.251 0 1 JIAF CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1 73163570 JTNZAVDOINZQTL-UHFFFAOYSA-N 479.562 4.247 0 1 JIAF NC(=O)[C@@H](N[C@@H]1CC[C@@H](c2ccccc2)C1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 73169744 UEOZYVWQNNCYMF-YHOLJFRMSA-N 485.550 4.136 0 1 JIAF CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C=O)CC1 73197166 LFAUVYPVNHRQIG-UHFFFAOYSA-N 473.561 4.318 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C(C)(C)C)n3)cc12)C(=O)O 73239845 NZQAAPJCTUNRMX-IBGZPJMESA-N 471.535 4.321 0 1 JIAF C[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82083518 ORMLYNYKXMLEBC-FQEVSTJZSA-N 482.584 4.394 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1 95701184 KHGWYQNTVNQZQS-UZINWLIJSA-N 463.622 4.391 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1 95877196 TYDVUMQVQAFQQR-YTCPBCGMSA-N 490.669 4.417 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(-c4ccc(F)cc4)[nH]c3c2)c1F 96935520 ZNWOITVVCOGPSM-UHFFFAOYSA-N 489.479 4.446 0 1 JIAF Cc1cc(C)c(-c2nc3c([nH]2)COCC3)cc1C(=O)N1CCC(c2ccc(S(C)(=O)=O)cc2)CC1 98185393 OTUNQQBZDIXNEY-UHFFFAOYSA-N 493.629 4.190 0 1 JIAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCCOc3ccccc3)C2)C1=O 101645092 BUNKDSQIDUTCFQ-VXKWHMMOSA-N 478.589 4.314 0 1 JIAF O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2[C@@H]1CO 103265989 OYEVKWLJQNICPD-FQEVSTJZSA-N 457.452 4.423 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2ccccc2)CCO1 114100500 PJETZGQSLQTKAL-DEOSSOPVSA-N 473.013 4.387 0 1 JIAF COc1cccc(-c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)c1 142453023 JWDFQOSIUDYMMM-KRWDZBQOSA-N 472.545 4.093 0 1 JIAF C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cc1 148687534 KSCRNYAMFJGPJB-OAHLLOKOSA-N 471.483 4.408 0 1 JIAF CC(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccnc4Cl)ccc2CC3)cc1 149485897 AWNMIKDOKQHCID-UHFFFAOYSA-N 485.931 4.240 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CC(Nc2ccccc2)C1 200253775 DZKHFVUOCMZLEU-UHFFFAOYSA-N 476.533 4.111 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@@H]3C[C@@H]3c3nc4ccccc4[nH]3)nc(C)n2)cc1OC 205275102 IACBLLRINGPJGO-MOPGFXCFSA-N 481.560 4.430 0 1 JIAF CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4Cl)S3(=O)=O)c(F)c2)CC1 219891471 CCQGJONJURLJQF-BXKMTCNYSA-N 494.032 4.203 0 1 JIAF CN1CC=CCOCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1 299815729 RVBGHTGHDLQSCG-UHFFFAOYSA-N 475.593 4.473 0 1 JIAF COc1ccc(CN2C=N[C@@H]3CN(C(=O)C(c4ccccc4)c4ccccc4)[C@H](C(=O)O)C[C@@H]32)cc1C 473120704 PEHBGEUHZVBQKM-ZNZIZOMTSA-N 497.595 4.102 0 1 JIAF CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(-c2ccccc2)o1 473169993 PGJSPBWDSQONLP-UHFFFAOYSA-N 469.492 4.041 0 1 JIAF COc1cncc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 587087751 GDQXBNOZTVVPSN-DRUBFKJYSA-N 460.365 4.368 0 1 JIAF CNc1c(F)cccc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587135578 IEROBEHNKCZVFU-UHFFFAOYSA-N 486.595 4.453 0 1 JIAF CC[C@@H](c1nc2c(C)c(Br)cnc2[nH]1)n1cc(I)c(C)n1 587186201 UOFVKZHKSLODTM-NSHDSACASA-N 460.117 4.138 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C(C(O)(O)C(F)(F)F)=COc3ccccc32)[C@@H]1c1ccc(F)cc1 587328607 JRQIJVVNBNFGKA-FYYLOGMGSA-N 488.389 4.305 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1ccccc1)Oc1cc(O)cc(O)c12 587619578 YFLXJUFAUORRGL-DANFDKMISA-N 482.444 4.363 0 1 JIAF COc1c2c(c([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c3c1OCO3)CCN(C)C2 587768778 WCVKXHWJXKHICV-SPSFWMDKSA-N 477.374 4.111 0 1 JIAF Cc1cc(C)cc(N2C=C[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)O)=N2)c1 587770162 PLMKEWHGSIEBQW-FPTDNZKUSA-N 458.331 4.409 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3c(c2)CCC(=O)N3)N1 587792296 HSSLZUDFAFSROM-YTEVENLXSA-N 461.331 4.116 0 1 JIAF CC(=O)[C@@H]1C(=O)N(C)C(C)(C)[C@@H]2Cc3cccc4[nH]cc(c34)[C@@H]2[C@]12NCCc1ccc(F)c(C)c12 962303853 XHKZKZTZBPVHPF-CLIKSALWSA-N 473.592 4.368 0 1 JIAF COc1cc2c(cc1OC)[C@@](C)(CC(=O)N(C(=O)CC(C)=O)c1ccccc1C)N(C)[C@H](C)C2 962622193 JOFXUOFHQJJKJM-DNOBIOAJSA-N 466.578 4.033 0 1 JIAF CCOC(=O)[C@]1([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)NCCc2cc(-c3ccccc3)ccc21 962661738 AMFSQGQGWBDUEG-FIPFOOKPSA-N 478.589 4.084 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cccc(CN3CCC3)c2)(c2cc(F)c(F)c(F)c2)N1 962900466 QZTBNZGJFIVUIK-BKMJKUGQSA-N 470.466 4.340 0 1 JIAF CCOC(=O)c1[nH]c2c(c1C)[C@]1(CCC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962920209 DHIZHEJOZHFFKX-WXVAWEFUSA-N 476.529 4.177 0 1 JIAF CN1CCN(Cc2ccc([C@]3(c4ccccc4Cl)NCCc4nc5ccccn5c43)cc2)CC1 962988505 OUHZAQASLBOQBT-MUUNZHRXSA-N 472.036 4.173 0 1 JIAF CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963031959 SBPMOLCMLNKDJX-WHLCRQNOSA-N 478.589 4.290 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(CCCc3oc(C)c(C(=O)O)c31)N(C(=O)c1ccccc1N)CC2 963141115 MZCLFOHBBIYBQY-HHHXNRCGSA-N 476.529 4.164 0 1 JIAF CC(C)(C)OC(=O)N1CCC(F)([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)CC1 963151198 SETQMKOWPONTAN-GOEBONIOSA-N 485.578 4.170 0 1 JIAF CCc1cnc(N2CCC(COc3ccc(-c4ccc(C(=O)N(C)OC)c(F)c4)nc3)CC2)nc1 1772640877 FMBAIPKCWKWRAK-UHFFFAOYSA-N 479.556 4.169 0 1 JIAF CCOC(=O)c1cnc2ccc(OCc3ccc(N[C@@H]4CCNC4)nc3)cc2c1SCC 1857630239 MQRALJYJKNFYFY-QGZVFWFLSA-N 452.580 4.271 0 1 JIAF O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)C1)N1CCN(C(=O)C2CC2)CC1 1857759352 VWEOXSRZIMDWEE-UHFFFAOYSA-N 464.585 4.229 0 1 JIAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356310844 PVKIZLGKCTXJGD-MAICZZIYSA-N 470.654 4.068 0 1 JIAF CC[C@@H](CC[C@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O)Cc1cc[nH]c1 2356772905 LUBXTGJBQXGNFL-YADARESESA-N 458.599 4.321 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 772170 QFHTZAMNBSAMAX-ZDXQCDESSA-N 453.970 4.292 0 1 JIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1OC 4055063 PTDNBHHXDZDTDR-QSFXBCCZSA-N 481.774 4.090 0 1 JIAF CCC[C@@H](c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 13761715 ZCSGMVSDPDUOEO-IBGZPJMESA-N 485.606 4.471 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2cccs2)c1-c1ccc(F)cc1 13833941 XEKOTAWIVRWWCM-HUUCEWRRSA-N 472.460 4.413 0 1 JIAF O=S(=O)(c1ccc(F)cc1F)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 18059036 PHZXPVCTKCHBPN-UHFFFAOYSA-N 472.542 4.147 0 1 JIAF CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccc(F)cc3)c2=O)cc1 25425269 VNMIXDGJJVZITO-XLIONFOSSA-N 488.519 4.094 0 1 JIAF biogenic O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@H]1CC[C@H]31 28770578 JFNSTQOJRFLZLL-ZUYVPRDGSA-N 487.566 4.051 0 1 JIAF CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccc(N)cc2)N([C@@H](C)c2ccc(OC)cc2)C1=O 28869545 CRYKFAHXDBDCDF-FDDCHVKYSA-N 479.577 4.299 0 1 JIAF CNc1nccc(-c2ccc(C(=O)N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)OC)s2)n1 36144125 AONUCCZONNRUNR-HNNXBMFYSA-N 465.362 4.068 0 1 JIAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)[C@@H](OC(C)=O)C[C@@]4(O)[C@@H]3CC[C@@H]2C1 38473234 NHHVQEFHQTULER-AVZBUUINSA-N 486.605 4.354 0 1 JIAF Cc1ccccc1S(=O)(=O)Nc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40849166 CAEFNUICJHJZML-UHFFFAOYSA-N 491.504 4.225 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 40896569 FLBOXTBSDMMGNU-UJLGHMMASA-N 468.597 4.382 0 1 JIAF COc1ccc(C(OCCN2CC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 49803324 FHBBMUXBMCACMQ-UHFFFAOYSA-N 477.557 4.037 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(NCCOC)nc1-c1ccc(-c2ccccc2)cc1 82154027 KKZLWBODQBFANG-UHFFFAOYSA-N 492.620 4.384 0 1 JIAF CC[C@H](C)Nc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(-c3ccccc3)cc2)n1 82159392 BBAGQFNHNWHLCW-IBGZPJMESA-N 457.578 4.325 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 82198453 UULXHOVZOFZDFL-BUZBWCNWSA-N 480.605 4.210 0 1 JIAF COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2C)cc(OC)c1OC 84668425 WRYVGXJZTUGYTC-UHFFFAOYSA-N 479.558 4.400 0 1 JIAF O=C(NCc1ccc(OCC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1ccccn1 95554300 PZIKWOQKFKXXSK-QFIPXVFZSA-N 469.463 4.079 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 95709437 YQGAKIQJRGADCP-XHNVNVPESA-N 495.595 4.170 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N(C)[C@H]3CO)cc1 95877532 SVEHPJNZXCVJRH-MZBJOSPHSA-N 466.578 4.364 0 1 JIAF COc1ccc(C(OCCN[C@H](C)CC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 96929388 FLSWCXOAXOLNGC-HXUWFJFHSA-N 479.573 4.474 0 1 JIAF Cc1c(-c2ccccn2)nc2ncccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21 118092396 MJJUWNJICCWRCY-UHFFFAOYSA-N 494.599 4.432 0 1 JIAF CC[C@H](O)[C@](CC)(c1ccc(Br)cc1)n1ncc2c(NS(C)(=O)=O)cccc21 142087738 XYDAWFCVJBISIE-PMACEKPBSA-N 466.401 4.095 0 1 JIAF NC(=O)n1cc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148075268 PFNAXJGGZUYQGP-SGTLLEGYSA-N 493.417 4.050 0 1 JIAF CC(C)n1cc(-c2ccnc(NCCC#N)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 149855254 MYBONFQSJQUEQD-UHFFFAOYSA-N 477.953 4.078 0 1 JIAF COC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 169709715 HYKGBKJTMAOMKJ-YJBOKZPZSA-N 464.488 4.141 0 1 JIAF COC[C@@H]1CCCN1C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207307392 MUHCBVZRUASUTD-HIFRSBDPSA-N 495.630 4.080 0 1 JIAF Cc1ccc(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)no2)c(-n2nccn2)c1 218041947 RQIZDINFFVTDAT-INIZCTEOSA-N 470.411 4.112 0 1 JIAF NC1=N[C@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(Cl)cc12 219809842 CKMFLDNKQHDLRU-OAQYLSRUSA-N 456.289 4.120 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2cccc3cnccc23)cc1)N1CCC(O)(c2ccccc2)CC1 221267006 QEVBRPKJZLPNEI-UHFFFAOYSA-N 487.581 4.159 0 1 JIAF CC(C)(CO)Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 222744303 NYXCISZMFUQOGF-UHFFFAOYSA-N 473.381 4.293 0 1 JIAF COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N3CCC[C@H]4CCCC[C@H]43)n2)cc1 299879288 KMDYYLCIYZBBOA-DENIHFKCSA-N 480.613 4.256 0 1 JIAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2ccc(I)cc2[nH]1 587042022 GUJAQWBDTNBDBC-CQSZACIVSA-N 455.708 4.476 0 1 JIAF COc1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)nn1-c1ccccc1F 587156391 NEWURMHVTZHONH-UHFFFAOYSA-N 467.096 4.483 0 1 JIAF COC(=O)C[C@]1(CCNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331659 BPMWDDXDGVRDKZ-BWKNWUBXSA-N 473.497 4.107 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@@H](CN1CCOCC1)CC2 587593186 JWLGMULUEPNFOB-WBZRNCBQSA-N 488.584 4.343 0 1 JIAF C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607518 MYDNCZOVKSTTGB-RCZVLFRGSA-N 465.527 4.054 0 1 JIAF Cc1ccc(N2C[C@H](C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)CC2=O)cc1 587656628 JXUTVFVCBMHHNX-QGZVFWFLSA-N 459.452 4.343 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587807275 KSCCTCPGMBOPPL-DMZKTXOQSA-N 464.331 4.162 0 1 JIAF Cc1cc(-c2nc(-c3cc(F)c(O[C@H]4CCC(=O)NC4)cc3Cl)no2)cc(NC(C)C)n1 653774606 UVUXMROBQFJCJE-AWEZNQCLSA-N 459.909 4.377 0 1 JIAF CN1C(=O)C[C@H]2CN[C@@H](c3c(Cl)c4cc(Br)ccc4oc3=O)c3cccc1c32 963031693 RFEGYQKHWOIGLG-WVDJIFEKSA-N 459.727 4.352 0 1 JIAF COc1ccc([C@]2(C[C@H](C)C(=O)O)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963181152 NUMCXVYGFWIHKY-KAJFERSBSA-N 471.859 4.321 0 1 JIAF CN1CCc2c(Br)cccc2[C@@]1(/C=C1\NC(=O)c2ccccc2N1)C(F)(F)F 963268975 CNIKHLGIDVUEMR-XGHXRCDJSA-N 452.274 4.392 0 1 JIAF COc1cc(C(=O)N2C[C@@H]3CCN3C(=O)[C@H]2C)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772610328 QDPUMLWGBPJVGR-XVGQJIODSA-N 486.931 4.058 0 1 JIAF COc1ccc(C[C@H](C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(O)nc2)cc1 1857640677 XHTBRQAZFDVYQO-HSZRJFAPSA-N 461.562 4.415 0 1 JIAF CCC[C@@H]1c2cc[nH]c2C=C(CN=c2cc[cH-][nH]2)[C@@H]1C(=O)CC(=O)CCc1ccc(O)c(OC)c1 2356303289 QHHCHKUULWDPLN-DFHRPNOPSA-N 474.581 4.435 0 1 JIAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=COC(=O)O[C@]23C(=O)N[C@H](Cc2ccc(O)cc2)[C@@H]3[C@@H]1C 2356721016 QOOQHQWQVSYXFV-DUPQMMPQSA-N 479.573 4.468 0 1 JIAF O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789634 RKQXVPVBJACIEZ-AREMUKBSSA-N 495.639 4.247 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)cc1OC 4081733 GQRFIWNTDWAQGV-JTHBVZDNSA-N 454.910 4.401 0 1 JIAF CC(=O)N[C@@H](C(=O)N(C)[C@H](C(=O)N/C=C\c1c(CC=C(C)C)[nH]c2ccccc12)C(C)C)C(C)C 14721689 QKRDCXNLINQVQN-ADVPETQYSA-N 480.653 4.407 0 1 JIAF Cc1ccc(-c2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3n2CCCCC3)cc1 20510115 AWTSUDIPYLKMNB-UHFFFAOYSA-N 472.589 4.272 0 1 JIAF Cc1nc2cc(OCCCN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1 28014923 FHSBFZVDCLCKIX-UHFFFAOYSA-N 452.624 4.247 0 1 JIAF O=c1ccn([C@@H]2C[C@@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 28527194 GJNIPWYJQUGERM-MZKUHISZSA-N 472.516 4.171 0 1 JIAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)NCC(C)C)s1 28827385 UQQWKEALQOHHIX-KSSFIOAISA-N 452.571 4.194 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@@H](c2c(Cl)cccc2Cl)O1 28974653 KPOOWOVUIGTTOK-YBKRRLQSSA-N 458.242 4.061 0 1 JIAF Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)oc2ccccc12 45260290 ZIXSCOJWKIXXJL-CMDGGOBGSA-N 458.562 4.015 0 1 JIAF CN1CCN(c2cc3c(cc2F)c(=O)c(NC(=O)NCc2ccccc2)cn3Cc2ccccc2)CC1 66103456 WTMORKGSCSLZCQ-UHFFFAOYSA-N 499.590 4.262 0 1 JIAF COc1cc(OC)cc(-c2ccc3c(c2)[C@H](CC(=O)OCC2CC2)C(C(=O)OCC2CC2)=C(N)O3)c1 72113858 XUHDWDYGKMMBRL-QHCPKHFHSA-N 493.556 4.314 0 1 JIAF COc1cc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82180615 QGZGJWGAYOZVEK-HXUWFJFHSA-N 490.583 4.486 0 1 JIAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1 95608632 ZJACJVCGSDAIBY-UHFFFAOYSA-N 477.571 4.072 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C 95687481 OQFYOXMSAHGAGX-RRQZXNHTSA-N 485.600 4.294 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95850458 VYDAAMPIABWJJO-SEPYTNNBSA-N 494.463 4.412 0 1 JIAF CCCNC(=O)N1CCC2(CC1)CN(Cc1ccccc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95865393 SBUAJCZBHBOHHT-DEOSSOPVSA-N 476.621 4.179 0 1 JIAF CN(C)C[C@@H](OC(=O)N1CC2=C(CN=C2Nc2ncnc3ccsc23)C1(C)C)c1ccccc1 96172496 SELNXLRNXPPNQT-HXUWFJFHSA-N 476.606 4.346 0 1 JIAF COc1ccc(-c2c(COC(C)=O)c(COC(C)=O)cc3ccc4c(c23)OCO4)cc1OC 96909760 TVLIPVGSYDZDTI-UHFFFAOYSA-N 452.459 4.379 0 1 JIAF N[C@H]1CC[C@H](NC(=O)c2nc(Br)c3cccnc3c2NCc2ccc(F)cc2)CC1 103065192 RYIDKSWQOIOIRY-IYBDPMFKSA-N 472.362 4.143 0 1 JIAF O=c1cc(-n2cc(COc3ccccc3Br)nn2)c2cc(Br)ccc2o1 103271617 MEWHLYVJPOPUMD-UHFFFAOYSA-N 477.112 4.478 0 1 JIAF CCn1cc(-c2nnc(COc3ccc4ccccc4c3)o2)c(=O)c2cc(F)c(N3CCNCC3)cc21 103289945 NBCJWVAKIRYMCC-UHFFFAOYSA-N 499.546 4.352 0 1 JIAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 104421145 XXPBRHJWEKIIML-AZGAKELHSA-N 497.680 4.456 0 1 JIAF COCCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(C)CCO1 114821034 SBYHOEZLNRTZNU-INIZCTEOSA-N 493.391 4.415 0 1 JIAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1 205013178 DAXVILPBCMIYOS-HXUWFJFHSA-N 473.552 4.475 0 1 JIAF COc1ccc2c(c1)CC[C@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@@H]21 253665535 OWUJEAOEMARIBH-WJQBNGMASA-N 481.662 4.270 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 299878782 JSSMKCUENRGRQX-BJLQDIEVSA-N 464.324 4.009 0 1 JIAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586958360 IXQMDTYVJBMXEP-JOCHJYFZSA-N 450.545 4.309 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587039239 DEZKSTDJIVSSRO-GMAHTHKFSA-N 480.615 4.319 0 1 JIAF COC(=O)N1C[C@@H]2Cc3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)C[C@H]2C[C@@H]1C(=O)O 587098425 UWHDTGVGMPJUKR-VFCRVFHLSA-N 456.498 4.011 0 1 JIAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587129335 WRDVUWRRBYRZGF-UHFFFAOYSA-N 475.868 4.059 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(Br)ncc(F)c2[nH]1 587180334 GRMBCJAFIJLXLG-ZCFIWIBFSA-N 464.080 4.299 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(I)cnc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239266 IWXLBIVUJONTNA-ZGLRSVDFSA-N 498.365 4.118 0 1 JIAF COC(=O)C(=O)C[C@]1(c2c(F)cccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329875 FRSGADQXZMRGJQ-BWKNWUBXSA-N 470.399 4.196 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(N2CCN(CC(F)(F)F)CC2)s1 587550996 WYBCFLNFJNPAGC-GHTZIAJQSA-N 491.491 4.236 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4ccncc4)[nH]n3)c(=O)c3ccccc23)c(O)c1 587668112 ZZWFVERUSVIQDB-UHFFFAOYSA-N 480.528 4.089 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(=O)NC2CC2)(c2ccc(Cl)cc2)N1 587704067 RRIRPDHQZHZBQQ-YTEVENLXSA-N 479.777 4.257 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccc(CC(N)=O)c2N)N1 587750463 UMQFGYXWALGHKX-JBEBIEQOSA-N 468.370 4.024 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CC/C2=C\N(C)C)N1 587771044 UZDXAKXKXMTXRK-YLOOVGJNSA-N 468.411 4.404 0 1 JIAF CCCNC(=O)C1CCN(C(=O)c2cc3sc(C)cc3n2Cc2ccc(OC)cc2)CC1 653779688 KAFATIOLXNKGBR-UHFFFAOYSA-N 453.608 4.447 0 1 JIAF COc1ccc(C[C@H](C[C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)NC(=O)OC(C)(C)C)cc1 962901816 UACUEPJOTLHLHK-UIFIKXQLSA-N 458.530 4.000 0 1 JIAF Cc1cc2c(cc1Br)[C@]1(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)C(=O)N2 963184687 SVYDTNDTWMYTHE-SCLBCKFNSA-N 489.675 4.224 0 1 JIAF NC[C@@]1(c2ccc(Cl)c(Cl)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191292 GXOLYAWEVOEDTM-WBVHZDCISA-N 453.675 4.467 0 1 JIAF COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(COC(=O)CN)cccc4n3)c(C)c12 1772597720 GUDSJXDGBJTSIO-UHFFFAOYSA-N 491.569 4.361 0 1 JIAF CC1(C)CN2CCC[C@@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1 1772620709 XBIMZDZZPNFVOV-IBGZPJMESA-N 459.012 4.413 0 1 JIAF C=CC(=O)N1CCN2c3c(cnc4c(OC)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1 1857611396 YCURZSOLGPOBLT-CYBMUJFWSA-N 469.900 4.004 0 1 JIAF CC[C@@]12CCCN3CCc4c([nH]c5ccccc45)[C@]31N(Cc1cn(Cc3ccccc3)nn1)C(=O)C2 1857620721 RASNSQALOJWHCP-URLMMPGGSA-N 480.616 4.441 0 1 JIAF O=C(Nc1ccccc1)N1CCc2c(cnn2Cc2cn(-c3ccc(OC(F)(F)F)cc3)nn2)C1 1857630303 FEHPICINUQMYKE-UHFFFAOYSA-N 483.454 4.001 0 1 JIAF Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3cccc(NC(=O)[C@@H]4CCCN4)c3)c2)n1 1857752038 ZKSQNUDDDUEAKR-QHCPKHFHSA-N 491.617 4.094 0 1 JIAF CC(=O)[C@H]1CC[C@]2(O)[C@]3(O)CC[C@H]4C=C(O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 2356418643 QMQFACNPAACIRS-TUKQRYQNSA-N 468.590 4.351 0 1 JIAF Cc1ccc2c(c1C)C1=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]4CC[C@]3(C)[C@]1(CO)CC2 2356691373 HTUHZRNLIWZZKI-KTVFIIFFSA-N 468.634 4.271 0 1 JIAF CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)nc(O)n4Cc3ccc(F)cc3)cc2)CC1 8686498 IYMDSLHIXBZRAR-UHFFFAOYSA-N 473.552 4.324 0 3 JIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 768850 UHFBAKJRJQNDJX-IEBWSBKVSA-N 483.765 4.468 0 1 JIAF Cc1c(C(=O)N2CCCC[C@H]2C)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12 2931236 PSWYMAPSQZRGSH-MRXNPFEDSA-N 453.587 4.480 0 1 JIAF CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 4827486 RWLQEIJHXHTAIZ-NWBJYFRESA-N 452.975 4.080 0 1 JIAF O=C(OCCCc1ccc(Br)cc1)[C@H]1CCCCN1S(=O)(=O)Cc1ccccc1 13441794 WDRPFBCKFKRBOX-OAQYLSRUSA-N 480.424 4.309 0 1 JIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCc2cccc(-n3cccn3)n2)CC1 13782300 WOSPDFUKZHEFPV-UHFFFAOYSA-N 458.393 4.259 0 1 JIAF CN1CCN([C@H](CN2CCN(CCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1 28646096 RZPRCUSCBHXFID-GDLZYMKVSA-N 460.641 4.128 0 1 JIAF Cc1cccc(Cl)c1S(=O)(=O)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 29125547 KSWQWJNTSFCHKB-UHFFFAOYSA-N 483.461 4.439 0 1 JIAF C[C@@H]1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O 36175600 JYGLXZOMRUYMBD-RINLGRHXSA-N 489.993 4.168 0 1 JIAF COc1ccc2c3c1O[C@H]1c4c(c5cccc(C)c5n4C)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 40404148 AMJVXDRZEYISSX-KZNIJNHCSA-N 456.586 4.194 0 1 JIAF Clc1ccccc1Nc1ncnc2c1nc1n2Cc2ccccc2N1CCN1CCOCC1 66166099 NJLFXDMUIMRSIR-UHFFFAOYSA-N 461.957 4.055 0 1 JIAF COc1ccc(C(=O)Nc2cccc(F)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 73166466 CHRYNXPGERTZAF-UHFFFAOYSA-N 476.552 4.481 0 1 JIAF COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 73197927 IVHPMGRSWKGUQU-DPCZTYGESA-N 466.488 4.136 0 1 JIAF CN1CCC[C@H]1COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084699 VQAGFPBORIDGOU-AZUAARDMSA-N 485.631 4.072 0 1 JIAF CN(C)CCNc1nc(NCCc2ccc(Cl)cc2)nc(NCCc2ccc(Cl)cc2)n1 82153534 VTIUYCXLBXXMIN-UHFFFAOYSA-N 474.440 4.461 0 1 JIAF CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1N 95099525 XNPZZOKPHOMJPJ-NQYOBSGESA-N 477.686 4.212 0 1 JIAF biogenic,in-vitro CC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1Cl 95581471 LHOACILDUINMEK-UHFFFAOYSA-N 484.936 4.405 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95591359 LDOSBCOWAWYGLV-HINYHCJUSA-N 465.634 4.168 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95699593 NBDIGSALJWDELS-OSWQYVSFSA-N 467.585 4.140 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)CC1CCCC1 95725804 VYONLYPSEQJDHC-OSWQYVSFSA-N 469.601 4.230 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1 95733570 SHPIGGYHGMASQB-LLJLJFOGSA-N 496.583 4.172 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@H](CO)N3)cc1 95878339 QWGSWNIXPCAJOK-UVWWXKGLSA-N 458.514 4.081 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4cccnc4)c31)[C@@H]1CC[C@@H](C2)N1 100633166 VNWFRBHWYJEWLU-AVRDEDQJSA-N 459.571 4.334 0 1 JIAF C[C@H]1CCCN(Cc2cc(CN3CCC[C@@H](C)C3)c(O)c(=O)c(CN3CCC[C@@H](C)C3)c2)C1 169305763 UAMPJSDMHKPUDU-YTFSRNRJSA-N 455.687 4.448 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169357281 JFNSTQOJRFLZLL-DLFLOYDBSA-N 487.566 4.051 0 1 JIAF CCOCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169696573 FZVDJKNMPQFWSB-DHIUTWEWSA-N 462.502 4.213 0 1 JIAF O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3C[C@H]32)CC1 195429846 DBWUIZGNBARRLJ-XDBNXPJCSA-N 481.596 4.223 0 1 JIAF Cc1ccn2nc([C@H](C)Nc3ncncc3-c3cc(O)cc(F)c3)n(-c3ccccc3)c(=O)c12 209002741 UQIWWRMDAFMJFC-INIZCTEOSA-N 456.481 4.268 0 1 JIAF O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2c(c1)OCO2 221180651 WZJTUSKNBWEOJQ-RQTOMXEWSA-N 453.485 4.134 0 1 JIAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccco1)c1ccc(NS(C)(=O)=O)c(F)c1 299831586 JPMSKMGJQNHBDY-LBPRGKRZSA-N 485.459 4.291 0 1 JIAF COc1ccc([C@@H](C)Oc2ccc(Cn3cnc4cc(-c5cnn(C)c5)cnc43)cc2OC)cn1 473159203 QXQMNBCLKYICGU-QGZVFWFLSA-N 470.533 4.432 0 1 JIAF CC(C)Oc1cc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2cc1Br 587024367 XMMGQFIOOKRFGP-UHFFFAOYSA-N 468.377 4.902 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587033265 YCVLUDXKNMLNQU-PFSWGADMSA-N 462.622 4.483 0 1 JIAF Cc1cc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587144238 GHYYBOGDAOIHFX-UHFFFAOYSA-N 453.495 4.293 0 1 JIAF Cn1ncc(I)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336181 MAHZZINRMQGSJQ-FXAWDEMLSA-N 478.261 4.144 0 1 JIAF COc1cc2c3c(c1)O[C@@](C)(c1cc(Br)cc(Br)c1N)[C@@H](C2)C3=O 587411092 BMZUFLPPCASFMN-SGTLLEGYSA-N 453.130 4.465 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(C2(c3ccccc3)CCCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443578 WJKADMLTCCYYFN-ONOMSOESSA-N 492.568 4.436 0 1 JIAF CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587543791 JMXALQOQWYQYEH-CVDCTZTESA-N 466.287 4.378 0 1 JIAF C[C@@]12CCC3=Cc4nc5nc(O)nc(O)c5cc4C[C@]3(C)[C@H]1CC[C@@]1(C)[C@H]2CC[C@H]1C(=O)CO 587561364 PZGNCLKKUBYEJG-VFVJBQKKSA-N 463.578 4.186 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587571727 PDSIVDZRZZBVQN-RPLLCQBOSA-N 476.504 4.077 0 1 JIAF C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656477 LHINZHVVAZJVQJ-CYBMUJFWSA-N 450.397 4.178 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1 587657380 VDGPHXFACJCPLF-HNNXBMFYSA-N 455.461 4.239 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(C)c1cccc(Br)c12 587681153 KDGKTFSXXKLNIB-DYBLOJMWSA-N 454.137 4.105 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)N1 587841012 ORTGMECPAHEFJV-WNWIJWBNSA-N 482.202 4.340 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)NC(C)C)cn1 587866872 RITPLHHWIVXGBD-UHFFFAOYSA-N 454.474 4.039 0 1 JIAF COC1=C(c2ccccc2OC)Oc2c(ccc(OC)c2OC)[C@@]12NCCc1c(C)ccnc12 963065461 DTYXQAVUKQUWBH-MHZLTWQESA-N 460.530 4.213 0 1 JIAF CCOc1nccc(I)c1[C@H]1c2cccc(Br)c2CCN1C 963282166 WNJIIOAUPZZRLV-MRXNPFEDSA-N 473.152 4.425 0 1 JIAF CCOC(=O)CCC[C@@]1(c2ccc(CN3CCN(C)CC3)cc2)NCCc2cccc(Cl)c21 963390352 HXGVKBSPWFEGKV-MHZLTWQESA-N 470.057 4.210 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccc(OC)cc2)N=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 1857616194 SDPPTODDMGKLES-QTEQDKRBSA-N 456.435 4.004 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)c5ccncc5)CC4)cc3n2)cc1Cl 1857621442 WXUZVGQDABGRCN-UHFFFAOYSA-N 477.952 4.029 0 1 JIAF CCCCC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@@H](O)[C@@H]1C=CCCCCC(=O)OC)OC(C)=O 2356807848 YFKVHMFAMUUTDI-GNADVCDUSA-N 452.588 4.273 0 1 JIAF COc1ccc(NC(=O)[C@@H](c2ccncc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95568621 QYFKFMQUVMAHSV-XMMPIXPASA-N 452.470 4.288 0 3 JIAF CCCCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC 102304026 DULNSGBHGQMKGM-BILGYAHESA-N 488.650 4.051 0 3 JIAF COc1ccc(Br)cc1-c1onc(-c2ccccc2Cl)c1C(=O)NCCO 2482104 HALBRDIIFQZCON-UHFFFAOYSA-N 451.704 4.155 0 1 JIAF Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 11975001 MDDMFZUDCGQHLX-LJQANCHMSA-N 462.575 4.263 0 1 JIAF CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1 13738362 SWBXYUQNJFSFPV-UHFFFAOYSA-N 497.020 4.393 0 1 JIAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(COCC(C)C)nn(C)c3N(C)C(=O)C2)cc1 13743177 JQKLOFCZVTZKPZ-UHFFFAOYSA-N 471.565 4.122 0 1 JIAF O=C(NCCc1c[nH]c2ccccc12)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 15959560 FZZQHHUDHASSMN-VPUSJEBWSA-N 460.537 4.478 0 1 JIAF biogenic Cn1ccnc1SCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1 27191556 OBRFMLVYAHTMPJ-UHFFFAOYSA-N 470.547 4.097 0 1 JIAF O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccc2occc2c1 40424011 UUOJVPAJTHTHFQ-UHFFFAOYSA-N 457.559 4.467 0 1 JIAF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@@](C)(c3ccc(F)cc3)O[C@]12C(=O)CO 40465773 QODLMMIYPYLOPJ-LEXRQFJZSA-N 468.565 4.466 0 1 JIAF Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)cc3)nc12 45189107 RMVHAITXANKGAU-UHFFFAOYSA-N 464.573 4.458 0 1 JIAF COc1ccc(CNCc2ccccc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)s1 45201065 IIFDKXPJGIOZAR-UHFFFAOYSA-N 485.675 4.088 0 1 JIAF COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1 45347600 DZSGSFCTIPZOOS-UHFFFAOYSA-N 450.347 4.407 0 1 JIAF CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12 53295875 PSNVIISERJCVSC-UHFFFAOYSA-N 467.526 4.314 0 1 JIAF COc1cc(-c2ccc3c(c2)/C(=C/c2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)ccc1O 58569292 QOONWIGZQPQCBL-AQTBWJFISA-N 472.497 4.425 0 1 JIAF CN(c1cccc(Cl)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 71329258 HLXNWJIVTARMJY-UHFFFAOYSA-N 481.000 4.315 0 1 JIAF COC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1 72177151 ITFHIAOKCYYBNR-UHFFFAOYSA-N 493.955 4.085 0 1 JIAF O=C(Nc1cc(-c2ccc3ccccc3n2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 72315821 YNAXKEZCEMCSCE-UHFFFAOYSA-N 492.543 4.149 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)C(C)C)co1 82070152 NHZKMQLMHUZSHQ-VWLOTQADSA-N 474.605 4.185 0 1 JIAF CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)ccc1OC 82212100 MYTMGFYYROICLG-XZOQPEGZSA-N 498.620 4.226 0 1 JIAF CO[C@@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 95615610 RQYQPGXWNVPYNA-RRPNLBNLSA-N 456.498 4.257 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H]1C 95687165 AQOBRPZTVRCQJR-WYEJZRMESA-N 485.600 4.294 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(CCC(F)(F)F)CCCCN4[C@H]3CO)cc2)c1 95873682 SUWVCNKGBWKVIR-DSNGMDLFSA-N 489.582 4.232 0 1 JIAF CSc1ncc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)n1Nc1ccccc1 103212378 QEQSAAREZVKVCO-LJQANCHMSA-N 468.970 4.400 0 1 JIAF Cc1cnc(C(=O)c2ccnc3[nH]ncc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1 113245515 VKXNYGVWEUUOMI-UHFFFAOYSA-N 495.870 4.365 0 1 JIAF Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1cnc[nH]1)c1nnc(C)n1-2 114766818 NZVQMVZSBBXNPN-IBGZPJMESA-N 494.024 4.272 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1COc3ccccc3C1)CC2 143969823 AVAWZVVWHUAPDD-LJQANCHMSA-N 475.516 4.264 0 1 JIAF CC(C)(C)c1[nH]nc2c1[C@@H](c1cccnc1OCCO)N(c1ccc(-c3ccco3)cc1)C2=O 169696806 AWAIMBFESXPWIU-JOCHJYFZSA-N 458.518 4.483 0 1 JIAF COc1cccc(CN[C@H]2CCc3c(sc4ncn(Cc5ccccc5OC)c(=O)c34)C2)c1 200556737 UOJYUYZXQNFVDA-IBGZPJMESA-N 461.587 4.171 0 1 JIAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cccs3)cc2[C@@H]1Cc1cccc(Cl)c1 202735153 GAPKQZHBJWOWGS-VXKWHMMOSA-N 477.051 4.359 0 1 JIAF COCC(=O)Nc1cnc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 204095383 GEFDZJIUJMRVRW-UHFFFAOYSA-N 474.920 4.200 0 1 JIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c(C2CCOCC2)nc1C#N 219108219 URNMDMNSTFPKSL-UHFFFAOYSA-N 451.530 4.262 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(F)c(F)c2)[C@]12C(=O)Nc1ccc(F)cc12 221605617 FWMMQBNRSQTCTC-HWBMXIPRSA-N 468.431 4.419 0 1 JIAF C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@](C)(c1cccc(O)c1)[C@@H]3O[C@]2(C)c1cccc(O)c1 299831337 OBYGGEKTKXMQNA-DYIJDPQUSA-N 461.514 4.220 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Br)c(C)nc2[nH]1 586956888 YOITWFLSFFFGEK-UHFFFAOYSA-N 499.390 4.456 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](O)c3ccc(Br)cc3)nc2c1 586997352 QABOOKAMQXQPGB-OAHLLOKOSA-N 454.118 4.346 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336204 SPMXWPZURPDCHH-ZEQKJWHPSA-N 466.436 4.447 0 1 JIAF O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587659262 ZUNQKGFSUVDEAF-UHFFFAOYSA-N 477.801 4.377 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)CN3C[C@H](C)O[C@H](C)C3)c(=O)c3ccccc23)c(O)c1 587667916 VFPAALRUMBJVSU-SLFFLAALSA-N 492.620 4.001 0 1 JIAF Cc1oc2nc(Br)nn2c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587681414 KXUGFODHVQZHMY-HYORBCNSSA-N 458.129 4.093 0 1 JIAF COc1cccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587789455 DFXOVIKEHTXNQZ-IPQOISQHSA-N 459.315 4.449 0 1 JIAF COc1ccc(/C=C/[C@]2(C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587804527 BQGMXBPNCQACMM-VLUKGHIQSA-N 450.304 4.133 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(CO)ccc12 587828344 SGZFOBGYOXQJLM-RKNYENMMSA-N 452.323 4.451 0 1 JIAF CC(=O)c1ccc2c(c1)[C@](C)(CCC1C(=O)CCCC1=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630486 PAYVMNTZZSTILY-FNZWTVRRSA-N 471.550 4.069 0 1 JIAF Cc1ccnc2c1CCN[C@]2(c1ccc(Br)cc1)c1ccccc1CN1CCN(C)CC1 963068662 BYBFPJGPUKGSCS-HHHXNRCGSA-N 491.477 4.338 0 1 JIAF Nc1c(Cl)cc2c(c1Br)[C@]1(NCCc3c(C(=O)O)cccc31)c1ccccc1C2=O 963121045 IRSYDPRZMPAKBD-HSZRJFAPSA-N 483.749 4.365 0 1 JIAF COc1cc(C)c([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(OC)c1OC 963185846 QILUUQXNRZMIOD-PBHICJAKSA-N 459.848 4.381 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H]([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)COC1(C)C 963188290 WAZUTOIFPCTWMB-ZENOOKHLSA-N 478.895 4.371 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCN(S(=O)(=O)c1ccc(C)cc1)C[C@@H]2C(=O)OCC 963259092 RILZEMRQGOPFON-FZBZCGEPSA-N 484.662 4.121 0 1 JIAF CCN(CC)C(=O)Oc1ccc(C(=O)Nc2ccc(CCNS(=O)(=O)c3ccccc3)cc2)cc1 1857552325 FXBCDJBDCKMCKV-UHFFFAOYSA-N 495.601 4.301 0 1 JIAF Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc(O)c2ccsc2n1 1857578701 NZHMKOVBAFDGHW-UHFFFAOYSA-N 458.547 4.392 0 1 JIAF Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nc3ccccc32)c1 1857647480 NPTAZCFEZGQOLN-UHFFFAOYSA-N 495.582 4.319 0 1 JIAF COC1=CC(=O)O[C@]2(C=Cc3ccc(O)cc3)[C@@H]1[C@@H](c1ccc(O)cc1)[C@H]2c1cc(OC)cc(=O)o1 2356548733 BYNFPGYGSIGGGC-JUDWXZBOSA-N 488.492 4.096 0 1 JIAF CC(C)[C@@H](CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)O 2356579889 HEGAQIZAKRFNGS-FTAJMCFVSA-N 494.713 4.226 0 1 JIAF C[C@H](CCC(=O)NCc1ccccn1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356628539 XKTNGPORTGIVCX-AHLQDDEJSA-N 498.708 4.076 0 1 JIAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2cccc3ccccc23)c1 95566741 MJRMQLJYDJYHSW-RRPNLBNLSA-N 499.611 4.151 0 3 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 100067720 DNFJSIPZGYBGON-JCLAUGGVSA-N 468.546 4.364 0 3 JIAF in-vitro Cc1cc(O)cc2c1[C@@H]1O[C@@](C)(Cc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4(C)C)O2 598560 MDUGEFRGUDVHQH-BDYUSTAISA-N 460.482 4.458 0 1 JIAF in-vitro CC(C)COC(=O)CNC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 3782338 MQZOZIODQPLFRF-SSLSWHBASA-N 480.649 4.166 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4050901 WQXNIOJRRVICOU-APTRMMRNSA-N 497.364 4.400 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4076341 IJTAUWWEGBFACX-QUURXOELSA-N 464.949 4.160 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4080833 SJILAFHJPABQNO-VFHOHQAYSA-N 495.982 4.357 0 1 JIAF Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)NCC1CCN(Cc2ccc(F)cc2)CC1 8597084 HBWPRNBWNBWLJA-UHFFFAOYSA-N 465.573 4.303 0 1 JIAF COc1ccc(-n2nc(C(=O)N[C@H]3CCC[C@H](C)[C@H]3C)c3c4ccccc4n(C)c3c2=O)cc1 9681744 VSCDNDWJUDPISE-FVJLSDCUSA-N 458.562 4.441 0 1 JIAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@@H]12 25433013 RITKOLGARUNDDU-NMLBUPMWSA-N 478.471 4.348 0 1 JIAF biogenic CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nc(-c3ccccc3)oc2=S)CC1 27983031 OUHIBOWSXIRYOJ-UHFFFAOYSA-N 494.617 4.323 0 1 JIAF C[C@](CCN1C(=O)c2ccccc2C1=O)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 34801849 XSFJTFAYDHIPHP-VWLOTQADSA-N 497.956 4.310 0 1 JIAF CS(=O)(=O)c1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(Cl)c1 40861373 ARKSLNIFOGBPCH-UHFFFAOYSA-N 457.968 4.142 0 1 JIAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)([C@@H]2CCCC[C@H]2O)CC1 40874026 LJAKXRVZCGXZJI-UYAOXDASSA-N 491.481 4.096 0 1 JIAF COc1c(NS(C)(=O)=O)ccc2c1CC[C@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 40915192 OHUQTXKKRXPGRG-LJQANCHMSA-N 461.653 4.016 0 1 JIAF COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1 40975457 KUARAUXPEGUHNO-UHFFFAOYSA-N 484.917 4.491 0 1 JIAF Cc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)cc1C 68199410 GBWPWTUSQSRKEK-NRFANRHFSA-N 450.495 4.441 0 1 JIAF O=C(O)CCNc1sc2c(c1Cc1nnc(S)n1NC(=O)c1ccc(Cl)cc1)CCCC2 72174936 MCLSFEBANGIFLQ-UHFFFAOYSA-N 492.026 4.022 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCN(C)C)C3)co2)cc1 82069580 NTRCBBMDZBNTPW-NRFANRHFSA-N 471.598 4.258 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2ccccc2OCc2ccccc2)C1 82198541 JHARIJOHRBYFMO-GNKBHMEESA-N 496.648 4.189 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82216657 FDOIDPZVHSFIMQ-BBWFWOEESA-N 456.587 4.180 0 1 JIAF CC(C)[C@H]1C(=O)N[C@@H](c2ccc3c(c2)OCO3)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 95662260 AVKBHOYPOJUHQT-UCDPHAENSA-N 464.562 4.487 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C 95664455 WJKSFTDVZIMVMK-ZMPRRUGASA-N 474.989 4.078 0 1 JIAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1 95675325 LTCMWRCKDZHFDM-ZNZIZOMTSA-N 489.572 4.421 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCC1)O2 95700408 OWPCZPDGVMTMOJ-OUDXUNEISA-N 481.637 4.099 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)O3)cc1 95709166 HDHDQWSYNKLKMR-IPVFLDMMSA-N 487.600 4.049 0 1 JIAF CN(C)C[C@@H](OC(=O)N1CC2=C(CN=C2Nc2ncnc3sccc23)C1(C)C)c1ccccc1 96172503 IZZSDXLLGDTDJI-HXUWFJFHSA-N 476.606 4.346 0 1 JIAF Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 101448297 STKWJCBTZQGCNO-UKIBZPOASA-N 486.542 4.224 0 1 JIAF CN1CCN(CCCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cccc3ccccc23)CC1 104250896 JSEHCGBNJZKSKM-VPUSJEBWSA-N 491.035 4.339 0 1 JIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1cnccn1)CC2 144129091 BDAYAIZMVGGNLH-UHFFFAOYSA-N 465.481 4.003 0 1 JIAF C[C@@H]1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1 148432210 WNNRIJLBPFMFLJ-YJYMSZOUSA-N 489.454 4.348 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 195440540 COQGXOPRUKTRJX-MQIQBBKZSA-N 498.604 4.449 0 1 JIAF Cc1cc(Cl)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1 223539137 UQWCZZUGRPGCBV-UGSOOPFHSA-N 462.806 4.455 0 1 JIAF COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4C)cc3)ncn2)cc1 473249319 UJEKLDNIBOTNLA-UHFFFAOYSA-N 481.556 4.364 0 1 JIAF COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCC(c4ccccc4)CC3)C2=O)CC1 474610077 ZXIDZCILUGSHNX-UHFFFAOYSA-N 490.648 4.246 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 586930140 GDHZYBDJXJJDRB-UHFFFAOYSA-N 481.622 4.135 0 1 JIAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(SC(F)(F)F)ccc3[nH]2)cc1 586946344 KOZOMTRDCGHZTO-CYBMUJFWSA-N 457.499 4.299 0 1 JIAF CCCCCOc1cc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cc1Br 586958598 JYLUHKDUFRZIPL-FQEVSTJZSA-N 482.400 4.363 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(Br)c(O)c2[nH]1)c1ccc(F)cc1 587170220 PEQJILLSGKOWPD-KRWDZBQOSA-N 476.327 4.238 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@]2(CCNC2)C1 587333816 CULGYBVEPJTOFK-VYCLJVNGSA-N 482.552 4.250 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1cc3c(cc1Br)OCCCO3)O2 587370306 DYDGYVFORSCDSI-AWUSRGSFSA-N 473.367 4.437 0 1 JIAF O=C(O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587542419 XTQTYEFMZKTTEZ-KNQAVFIVSA-N 471.259 4.321 0 1 JIAF O=C(O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587546587 OXJOPSNXZAELPS-AUSIDOKSSA-N 481.254 4.373 0 1 JIAF C[C@]1(c2ccc(S(=O)(=O)CC(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554023 GMSAWZHEOBCFCU-NFBKMPQASA-N 460.454 4.308 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(-c2cccc(F)c2)nn2cc[nH]c(=O)c12 587572641 SYJQRHVHKOHODY-NBGIEHNGSA-N 469.428 4.237 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595261 QOTSKWQMLHTYBU-YIXXDRMTSA-N 494.496 4.228 0 1 JIAF CCOc1ccc(-c2nn(C(=O)CCNC(=O)OC(C)(C)C)c(=O)c3ccccc23)cc1OCC 587671650 OYLSOVMPFHZUCO-UHFFFAOYSA-N 481.549 4.416 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587699547 SSJKFGAXUPOORW-GIPWTMENSA-N 454.723 4.417 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN([C@@H](C(=O)O)c3ccc(F)cc3)CC2)N1 587737021 VRXYAXOZUMICOG-ZUOKHONESA-N 465.338 4.379 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(C[C@H](N)C(=O)O)cc2)N1 587745026 IZRPWQXFNHQLFP-PUAZMWONSA-N 483.381 4.369 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)c(S(N)(=O)=O)c2)(C2CC2)N1 587840644 MCNVXRWFLZXIGD-GIGQVBGESA-N 473.795 4.077 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1c(NCc3ccccc3)nc3ccccn3c1=O)N(C)[C@@H](C)C2 962623314 KFRGRZQUQLUJHV-HFJWLAOPSA-N 470.573 4.290 0 1 JIAF CCN(CC)c1ccc2cc([C@@H]3N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)c(=O)oc2c1 962636194 PIWUIYCZZIPURU-TZIWHRDSSA-N 476.451 4.226 0 1 JIAF COc1ccccc1[C@@]1([C@H]2CCC[C@@H](C(=O)O)C2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21 962641516 OHYDIXZYSGRQAW-FMVNJUNHSA-N 488.584 4.477 0 1 JIAF Cc1ccc(COC2=COC(CO)=C[C@]23c2cccc4c2C[C@H](CNC(=O)OC(C)(C)C)N3C4)cc1 962643838 WNPGTIMIVCXLLZ-MNNSJKJDSA-N 490.600 4.420 0 1 JIAF COc1ccc([C@]2(Cc3ccncc3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963149955 PPRBILAZBLMOKP-NBGIEHNGSA-N 481.574 4.279 0 1 JIAF COc1ccc([C@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c(N)c1OC 963416201 NIDGQQSGAVTNAN-RBTNQOKQSA-N 485.540 4.183 0 1 JIAF CC[C@@]1(c2c[nH]c(C(=O)NCc3ccccc3OC)c2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963641716 XMNRGVYWLHYYAX-CRYYWNKWSA-N 463.578 4.158 0 1 JIAF CC1=C([C@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)[C@H](C)n2ncnc2N1C 963916166 SFNZXUQTHIKUEL-RYGBOPQRSA-N 481.597 4.423 0 1 JIAF Cn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)C(F)(F)F)CC4)n2)cn1 1772617160 WUQPTVPVEGGMRR-UHFFFAOYSA-N 471.915 4.133 0 1 JIAF CCOC(=O)c1nc(NC(=O)Cn2cc(C(=O)C(=O)Nc3ccccc3)c3ccccc32)sc1C 1857631884 JEFKXXXHJDOOIK-UHFFFAOYSA-N 490.541 4.043 0 1 JIAF COc1cc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)c(OC3CCCC3)c2)cc(OC)c1O 2356371648 NHKAFDNTTZDMTL-WOJBJXKFSA-N 460.567 4.114 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C 2356632999 XDCOXHMIJKGFNL-JMGMFNMZSA-N 492.741 4.442 0 1 JIAF CC(=CCC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@]4(C)CC[C@H](O)[C@](C)(CO)[C@@H]4CC[C@]32C)[C@H]1O)CO 2356653468 KJCYVGIGVGFORH-RXPFOTKCSA-N 492.741 4.447 0 1 JIAF C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@H](C)[C@@H]2[C@@H]1O 2356852076 QMXFOBFMPPJCNN-BVZURHGKSA-N 457.659 4.078 0 1 JIAF C[C@@]1(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)C=CCN1C(=O)c1ccccc1 33913742 DEGVQWJPOBKJJE-NRFANRHFSA-N 466.891 4.143 0 3 JIAF CN(CCc1ccccc1)[C@@H](c1ccnc2ccccc12)c1nnnn1-c1ccc2c(c1)OCCO2 95567698 DILGMUQDUZOEKW-MHZLTWQESA-N 478.556 4.246 0 3 JIAF COc1ccc(Cn2cc(-n3c(=O)[nH]c4ccccc43)cc(-c3cccs3)c2=O)cc1OC 205859714 NZTJQURKALKLBJ-UHFFFAOYSA-N 459.527 4.275 0 3 JIAF O=C1CC[C@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 1554405 KOXWKZKLXNZQAO-KHUDPXOFSA-N 459.586 4.183 0 1 JIAF in-vitro Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2ccccc2)Cc2nccn2C)cc1 1912289 XHPWQMCZEGXZNX-UHFFFAOYSA-N 474.586 4.372 0 1 JIAF CC(C)=CCN[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](c1nccs1)C(C)C)C(C)C 14829650 PFDHHCIJPOAOJM-ZLNRFVROSA-N 470.683 4.264 0 1 JIAF biogenic COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC 26019775 FDVHRNJEBIWFEM-HXUWFJFHSA-N 479.602 4.394 0 1 JIAF Cc1ccccc1OC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br 26183551 UPDYWJFNCPAYLH-UHFFFAOYSA-N 457.327 4.135 0 1 JIAF CCO/C(O)=C1\C(COCCOC)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 26486478 IEYAGTLKIMBPDN-SPGGGKMGSA-N 458.338 4.448 0 1 JIAF Brc1cc(Br)c2c(c1)[C@H](NCCCNc1nc3ncccc3[nH]1)CCN2 28364173 IGZZASHRDRBDOT-CQSZACIVSA-N 480.208 4.431 0 1 JIAF COc1cncc([C@@H](CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1 28468162 AGSAJJWUDWLFCF-RUZDIDTESA-N 472.545 4.484 0 1 JIAF CCOC(=O)c1c(OC)c(=O)n(Cc2nc3ccccc3n2CCCCF)c2ccccc12 28824452 DKZVQULKHVSBHH-UHFFFAOYSA-N 451.498 4.335 0 1 JIAF Cc1cc(COc2ccc(C(=O)NC3(Cc4nnc(S)[nH]4)CCOCC3)cc2)c2ccccc2n1 28903207 BYQIIKCYPGKHOY-UHFFFAOYSA-N 489.601 4.051 0 1 JIAF CS(=O)(=O)c1ccc(-c2ccc(CNC(=O)c3ccc(OCCC(F)(F)F)nc3)cc2)cc1 45259338 JAJQVZPJXGJHGZ-UHFFFAOYSA-N 478.492 4.413 0 1 JIAF COCC[C@@H](C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 82158166 DXBACYJYMPQCGY-AEFFLSMTSA-N 464.632 4.063 0 1 JIAF COc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCCN2CCCC2=O)cc1 82180123 DNSTXULMMHCSPW-UHFFFAOYSA-N 470.577 4.435 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCC1)[C@@H](C)CO2 95686901 CQITZGJAEAORKT-OHUGHZGNSA-N 488.673 4.214 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95702606 DNRNPMLKJGJMGB-XHNVNVPESA-N 497.611 4.147 0 1 JIAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 95899342 AGXPDRNZBVDYJK-YXOQKGKWSA-N 479.577 4.164 0 1 JIAF CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)c1 101117509 BRNMYMQVVHGBOR-QHCPKHFHSA-N 453.539 4.349 0 1 JIAF COc1ccnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c12 142476295 OUAKMJJSVVASQF-UHFFFAOYSA-N 461.421 4.021 0 1 JIAF CC[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H](CC)c2ccc(C(F)(F)F)nc2)c2n1CCOC2 146145470 HXHMFOMJESPNHZ-FUHWJXTLSA-N 478.515 4.328 0 1 JIAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)[C@@H]1c1ccccc1 146323070 UYOPAJIVCLRWNU-NFBKMPQASA-N 499.558 4.482 0 1 JIAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(OC3CCN(C)CC3)n2)on1 203005901 XMMQONUODMEKPN-UHFFFAOYSA-N 452.563 4.017 0 1 JIAF C[C@@]1(c2sc(-c3cncc(C(F)(F)F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1 217751130 QNCLBVGRWYZFIY-KRWDZBQOSA-N 493.960 4.032 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5CCCC(=O)CC5)[nH]c4c3)cc2)CC1 586886396 PLPJJABRCOFUIT-OAQYLSRUSA-N 473.621 4.222 0 1 JIAF COC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1OC 587024622 BQGJBYWYCSMNTB-SNRMKQJTSA-N 453.564 4.495 0 1 JIAF N=C(N)c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 587088303 LFGCFVHITFXPNS-IVBXAVHNSA-N 471.392 4.249 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361618 ZUGSFIKYHFPWDP-AHWVRZQESA-N 464.445 4.468 0 1 JIAF CCOc1ccc(-c2nn(C(=S)NCC(F)(F)F)c(=O)c3ccccc23)cc1OCC 587669993 XLOSNXCYFSLOPA-UHFFFAOYSA-N 451.470 4.146 0 1 JIAF COC(=O)c1cc(Br)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)[nH]1 587683132 VKTGORFFBDQHSZ-WNWIJWBNSA-N 460.141 4.263 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(OC(F)F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587713444 CXVSQTZXNXQYQJ-FIKIJFGZSA-N 486.284 4.100 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1(C)C 587769101 NHZFFCJKZMOBLX-IPTDYSPRSA-N 485.394 4.136 0 1 JIAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O[C@@H](C)C(=O)O 587794564 OXLADSLXRYLLBG-FDMGOTLNSA-N 468.319 4.081 0 1 JIAF COc1ccc([C@]2(/C=C/C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587806191 IOKFNHTTXDJLTK-SMNXFNSPSA-N 450.304 4.024 0 1 JIAF O=C1N[C@H]([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)Nc2scc(-c3ccccc3)c21 962622321 ASFWSMLTJJASRM-QRQLOZEOSA-N 489.475 4.135 0 1 JIAF CCOC(=O)[C@]1(c2cccc(F)c2C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962632433 RFDZZXIJLRDQCV-CUNXSJBXSA-N 499.535 4.390 0 1 JIAF CCC[C@]1(c2cc3cccc(OC)c3oc2=O)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962635035 NWGQNELTLYEGPT-JPYJTQIMSA-N 477.435 4.343 0 1 JIAF COCCN1CCC2(CC1)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccc(C(F)(F)F)cc1 962680700 RSSNDOLGNOOXKY-UHFFFAOYSA-N 492.538 4.359 0 1 JIAF Cc1cccc([C@@]2(c3ccccc3CN3CCN(C)CC3)NCCc3c2c(C(C)C)nn3C)c1 962914313 FENAABRNCZBJAW-LJAQVGFWSA-N 457.666 4.037 0 1 JIAF COCCCN1C=C[C@]2(c3ccc(F)cc3C[C@@H]3CCCN32)[C@H](Cc2ccc(F)cc2)C1=O 963101130 JJVXNHJVWMLWPE-RELGLDOUSA-N 452.545 4.432 0 1 JIAF CN[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1 1772610896 INABTXFNRNUCJX-GOSISDBHSA-N 457.456 4.093 0 1 JIAF CC(C)c1ccccc1Oc1cnc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C 1857577962 JNZCSNNDLQONSU-UHFFFAOYSA-N 477.536 4.123 0 1 JIAF C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)ncc3F)c21 1857592505 UHRJHVJHZMDUJK-QGZVFWFLSA-N 464.593 4.436 0 1 JIAF O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@H]2c1ccccc1 1656475 BUICXYYUEPTJQC-OHSXHVKISA-N 460.537 4.233 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4210111 OMEVJOOORRGQLZ-FUPPJEDESA-N 453.970 4.340 0 1 JIAF COc1cccc(Nc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C[C@H]4CCCO4)c3n2)c1 4238925 XCCWABFERPAZOV-LJQANCHMSA-N 465.460 4.063 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 4296470 GXUAJHLNNYZLRV-OCDQVXHZSA-N 494.975 4.169 0 1 JIAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2ccnc(N)c2c1 13444906 SIQLZBWCHLFTRE-HZHRSRAPSA-N 476.533 4.471 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)nc2n(CCC)c1=O 13559745 DXYRNTNYRFIDKD-UHFFFAOYSA-N 476.537 4.026 0 1 JIAF CCNc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 29046654 ARYKQBQGPUGZJW-DEOSSOPVSA-N 451.477 4.017 0 1 JIAF O[C@@H](CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccc(F)cc1 64539612 IRRIBWMUPMJWTM-NRFANRHFSA-N 478.593 4.496 0 1 JIAF O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1nnc(CCc2ccccc2)o1 72178283 RJQUHLGFYOZBML-QFIPXVFZSA-N 456.502 4.253 0 1 JIAF CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82080887 VIFCCBFRQZWGDB-NRFANRHFSA-N 467.591 4.085 0 1 JIAF Cc1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCCN2CCCC2=O)o1 82179951 OYCZJHPSVCAGHI-UHFFFAOYSA-N 458.566 4.452 0 1 JIAF CN1CCN(c2cccc(Nc3nc4c(-c5ccc(P(C)(C)=O)cc5)cccn4n3)c2)CC1 84669335 NIPWBXDGHVSIOT-UHFFFAOYSA-N 460.522 4.140 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95732532 NAZKFJIDOIPBCY-DGUDUIIESA-N 495.570 4.379 0 1 JIAF C[C@@H](c1ccc(-c2cnc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O 96178393 KQHDPZNFKMYTEU-PPHZAIPVSA-N 461.562 4.407 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc([18F])nc3)cc2)CC1 100066153 XWRCSVSWZWMHPY-GLOFJIOZSA-N 461.572 4.229 0 1 JIAF CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 100490761 FUQMSFDUKMSWOU-BRSBDYLESA-N 489.617 4.320 0 1 JIAF CCCN1CCC[C@@](Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1 103261479 XCRXKTWFRVDRDL-DEOSSOPVSA-N 476.543 4.073 0 1 JIAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3c3cccc(N4CCCC4)c3)ccc2[nH]1 141246006 ISHZSURCURDLIZ-MHZLTWQESA-N 483.528 4.195 0 1 JIAF CC[C@H](C)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)CC1 145882051 ZGDOXZLCWRRSKR-IBGZPJMESA-N 457.582 4.454 0 1 JIAF Cc1ccc(F)c(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)c1Cl 168524878 KCROTBHDNXBDMW-IRMYBRCSSA-N 488.047 4.224 0 1 JIAF CCCCOc1cc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2cc1Br 586941928 DYYHNFMFYFSWOL-UHFFFAOYSA-N 487.807 4.074 0 1 JIAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 586951372 YSUJSQXNBNFYTA-UHFFFAOYSA-N 476.727 4.033 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(COc3ccc4ccccc4c3Br)[nH]c12 587000043 DJOFJIXTJGUICR-UHFFFAOYSA-N 460.353 4.308 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(C(=N)NC(=O)OC(C)(C)C)c3)[nH]c2c1 587203903 PWEBKDGZPPQMHJ-UHFFFAOYSA-N 471.583 4.158 0 1 JIAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607516 MYDNCZOVKSTTGB-DHLKQENFSA-N 465.527 4.054 0 1 JIAF CCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(Br)cc21 587684910 QRXMUCDJKUACRW-DGIBIBHMSA-N 468.164 4.495 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCCCO)([C@H](C)NC(=O)OC(C)(C)C)N1 587747239 KXOVURIJBAXPBJ-DGCWBMGLSA-N 459.400 4.394 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3c(c2)OCCCO3)N1 587832306 BJKSIDKRYBIHIL-DMZKTXOQSA-N 464.331 4.392 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587840701 MPDYTQUDXSTITK-XCLFUZPHSA-N 455.393 4.074 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(C)(=O)=O)c(Br)c2)N1 587852239 ZDCMHHYISPFZNR-VVVCHXIZSA-N 477.193 4.378 0 1 JIAF Cn1c([C@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)nc2cc(C(F)(F)F)ccc21 962963023 IFQFWNAQLSKHQB-BFUOFWGJSA-N 459.802 4.386 0 1 JIAF Cc1c(I)cnn1C[C@@]1(C)c2ccsc2CCN1Cc1cccnc1 963002327 ZKTZADPMIIFGBA-IBGZPJMESA-N 464.376 4.226 0 1 JIAF O=C(O)c1coc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963020759 QRNZPHGUCOXVEA-NQIIRXRSSA-N 464.861 4.354 0 1 JIAF O=C(O)c1coc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963020762 QRNZPHGUCOXVEA-WIYYLYMNSA-N 464.861 4.354 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc3c(c2)CCC32OCCO2)N1 963180353 PWMGCRHEAPQULT-QFBILLFUSA-N 453.844 4.193 0 1 JIAF Cc1c(O)ccc2c1[C@@](c1cccc(Cl)c1)(c1cccc(CN3CCOCC3)c1)N[C@H](C(=O)O)C2 963489982 JRDHYEXIPNONJX-CUBQBAPOSA-N 493.003 4.077 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(C)cc1)c1cccc(S(C)(=O)=O)c1 963638651 UIUVRRYHEQLBBJ-HFJWLAOPSA-N 451.588 4.242 0 1 JIAF CC(C)NC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772578544 WMZUCZIDKVHEAL-ZWCUEREDSA-N 459.537 4.401 0 1 JIAF CCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)C[C@@H]3C)c1 1772580341 ADPNSUYZISECKN-NRFANRHFSA-N 484.648 4.162 0 1 JIAF CCO[P@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(N)cc21 1772604440 ZFYOAXMOUKUTOE-GTJUCTONSA-N 462.531 4.262 0 1 JIAF O=C(Nc1ccc(C(F)(F)C(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1 1772641740 RGTJWXUAMAEEIP-QGZVFWFLSA-N 495.864 4.285 0 1 JIAF CCn1c([C@@](O)(c2ccccc2)c2cccc(-c3ncco3)c2)nc2ccc(C(=O)NC)cc21 1857601420 QNUQEPYNTYLVSS-HHHXNRCGSA-N 452.514 4.355 0 1 JIAF Cc1ccc(CNC(=O)c2cccc([C@H](C)Oc3ccnc(NN4CCN(C)CC4)c3)c2)cc1 1857632901 ZXJVFJFMSDXHJO-NRFANRHFSA-N 459.594 4.034 0 1 JIAF CCCCc1ccc(-c2cn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 1857752882 XVUALFLSAFFANK-MZNJEOGPSA-N 452.509 4.306 0 1 JIAF COc1ccc(/C=C(/C(=O)N2CCN(c3ncccn3)CC2)c2cccc(C(F)(F)F)c2)cc1 1857762399 QCTVNRPBENNUPE-CJLVFECKSA-N 468.479 4.393 0 1 JIAF O=C(NC[C@@]12C[C@H]3C[C@@H]4C[C@H](C1)[C@@]4(C3)C2)c1cccc2nc(CC3(C(=O)O)SCCS3)cn12 2356705347 IJYBTFDGBRAXQA-NBNPZQNYSA-N 483.659 4.084 0 1 JIAF CC1=C[C@H]2[C@@H](C[C@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)[C@@H](C)C=C[C@H]2C(C)C 2356784960 QUVLKVWPCGMARN-ZYNFQJNASA-N 452.595 4.439 0 1 JIAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3cccc(Cl)c3)c(OC)c1)N1CCCC[C@@]21C(=O)OC 102851659 UMXHBDCPIXBNJL-ANAFOTAVSA-N 496.991 4.089 0 3 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCCC2)c1 4152250 QRYMWPGIWBKPFY-RSXGOPAZSA-N 465.594 4.178 0 1 JIAF COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 13144218 IYXYYOXLKGNVGP-NBMJBFSESA-N 457.548 4.316 0 1 JIAF Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O 13445419 GDKHQUDZTDIVIZ-ZSOIEALJSA-N 455.877 4.468 0 1 JIAF O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(Br)cn1)C2 13612983 HZZQRGYYLYWJER-OAQYLSRUSA-N 461.319 4.125 0 1 JIAF CCCCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)CC)C(Cl)(Cl)Cl)cc1 29052175 ZPFFIZNWSMITIX-HNNXBMFYSA-N 454.807 4.152 0 1 JIAF COc1cc(N)c(Cl)cc1C(=O)OCC1CCN(CCCc2ccc3c(c2)OCCO3)CC1 33822022 AJVNZBQUOHOEQO-UHFFFAOYSA-N 474.985 4.204 0 1 JIAF in-vitro COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CC(N)=O)CC4)cc2)CC3)cc1 40891530 DLDUFCSSPIXLKT-UHFFFAOYSA-N 484.478 4.010 0 1 JIAF CCOC(=O)c1cnn(-c2nc(-c3ccccc3)nc3c2[C@H]2CCCN2C(=O)N3c2ccccc2)c1N 45286860 URYWVCHFQHCNCM-HXUWFJFHSA-N 495.543 4.497 0 1 JIAF COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(Br)cc2)CC[C@@H](N(C)C)C1 60325917 JDJZZFHUUVRNHZ-OAHLLOKOSA-N 463.397 4.068 0 1 JIAF COc1ccc([C@@H](C)CN(C)C/C=C/CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC 64426399 KAZRQWNQMDRZLD-DUIUGDAFSA-N 480.605 4.368 0 1 JIAF COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc2c1 72174374 MYFRZOVUPCMRQK-IZLXSDGUSA-N 487.644 4.002 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NCc1ccccc1)CC(C)(C)O2 82171907 DSDANYKARUPBAQ-VWNXMTODSA-N 497.636 4.038 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2CCCN2CCCC2=O)cc1 82189636 AOEGFCRTTRGSGQ-UHFFFAOYSA-N 490.608 4.427 0 1 JIAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCCc3ccc(O)cc3)c2cc1OC 82214521 PVHXAJRSBPERCS-QHCPKHFHSA-N 474.561 4.177 0 1 JIAF CSc1ccccc1Nc1nc(N2CCC(CN(C)C)CC2)nc2c(NCC3CC3)ncnc12 84618496 BDUDIJBHLOBMBD-UHFFFAOYSA-N 478.670 4.485 0 1 JIAF Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccc(F)cc5)CC(=O)N4[C@H]3CO)cc2)cc1 95866747 STJDFPNQFZKWTQ-USZFVNFHSA-N 459.521 4.004 0 1 JIAF C[C@H](F)CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1 101322161 AZPCJFGZZMKYRM-KANFNMMFSA-N 468.495 4.030 0 1 JIAF COc1cc2c(Nc3ccc(Br)c(C)c3)ncnc2cc1OC[C@@H]1CN(C)CCO1 114823337 GFMZMGTWUAXGMZ-INIZCTEOSA-N 473.371 4.162 0 1 JIAF O=C(Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1)N1Cc2ccc(C(F)(F)F)cc2C1 166607548 YGCFAEGNADWDDB-UHFFFAOYSA-N 496.493 4.006 0 1 JIAF CC(C)NC(=O)[C@]1(C)CO[C@@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1 253635101 BXSBCWWXRCJGDL-OJBMAJLDSA-N 494.571 4.071 0 1 JIAF C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccnc(C(F)(F)F)n3)C2)cc1 261173092 UFKJGZYJZJPWSM-XJKSGUPXSA-N 463.485 4.101 0 1 JIAF COc1cc(Cn2c(=N)[nH]c3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(C2CC2)nc1 473215501 TVUFMDRGVRGPIS-UHFFFAOYSA-N 481.560 4.153 0 1 JIAF CN1CCN(c2ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)CC1 586960819 PATPZJITVVNDOK-LQGLAIQGSA-N 479.650 4.009 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238020 ABUDLYCYMBONAW-KQUPGTECSA-N 457.571 4.224 0 1 JIAF C[C@]1(c2cc3c(cc2Br)NC(=O)CO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540050 HDPOBRZVHDTJIU-NZQKXSOJSA-N 482.286 4.363 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587792677 BYZWIXOELLDPMX-LFVRLGFBSA-N 478.358 4.108 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(C(=O)CCc3ccccc3)[nH]c12 587952869 BFRDYBXZNUYXPR-UHFFFAOYSA-N 492.518 4.350 0 1 JIAF COc1cccc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c1 653768355 KERRFPQXLDVOFN-UHFFFAOYSA-N 453.546 4.066 0 1 JIAF C[C@H](NC(=O)Cc1cncnc1)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772640319 ONTXHOFREJFNIU-DFBJGRDBSA-N 492.570 4.489 0 1 JIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC[C@@]5(CCCNC5)C4)cc3)sc2n1 1857606931 CJRBGLHFNGAPLC-AREMUKBSSA-N 463.651 4.129 0 1 JIAF Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3cccnc3)CC2)cc1 1857655440 VHWFGAYWDOUHDK-UHFFFAOYSA-N 463.632 4.256 0 1 JIAF CCCCCCn1cnc2c(Nc3cc(OC)cc(OC)c3)[nH]c(=N[C@H]3CC[C@H](N)CC3)nc21 1857753708 BORSNSYPCDXWBZ-IYARVYRRSA-N 467.618 4.271 0 1 JIAF CCOC(=O)c1c[nH]c2ccc(-c3cc[nH]c(=N)c3)nc2c1=N[C@H]1CC[C@H](CN2CCCCC2)CC1 1911583429 WMMSBMCEQSSTDV-XUTJKUGGSA-N 488.636 4.160 0 1 JIAF CC1(C)OC(=O)C=C[C@]23C[C@]24CC[C@]2(C)[C@H]([C@@H]5C[C@H]6C[C@H]5OC(=O)[C@]6(C)O)CC[C@]2(C)[C@@H]4[C@@H](O)C[C@@H]13 2356407321 AZKDYAMSJHZPNH-FYPLJJPKSA-N 498.660 4.171 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@]2(C)O[C@]3(CC[C@]2(C)[C@H]2CCC=C(C)[C@@]12C)COC(=O)C3 2356729463 IVAPBHASSIGEEC-NBYMCLCKSA-N 497.588 4.176 0 1 JIAF CC(=O)O[C@H](CCC(C)C)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 2356791684 IVYCLBMEUYOELL-VKZCIDFBSA-N 494.713 4.211 0 1 JIAF CCc1cc(-c2nnn(CC[C@H]3COCCO3)c2CC)ccc1-c1cn(Cc2ccccc2)nn1 61923335 LJBZTWYIOMDNMZ-QHCPKHFHSA-N 472.593 4.182 0 3 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61927108 DYPOOWPFDXBBEY-HXUWFJFHSA-N 489.808 4.076 0 3 JIAF COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 61959687 RMOPAOXFTDSTKW-HULNYRCFSA-N 487.383 4.344 0 3 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 767626 LMMQDNISMADOIP-MZKUHISZSA-N 453.542 4.230 0 1 JIAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 2489491 GBCHCYJOZHDPLP-GMAHTHKFSA-N 458.599 4.007 0 1 JIAF O=S(=O)(Nc1ncc(Cl)nc1OCc1ccccc1CO)c1cccc(Cl)c1Cl 3816610 FCFRYASNYWLYEG-UHFFFAOYSA-N 474.753 4.309 0 1 JIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4054618 UKHJZDMGWVVZKO-LJHODMEESA-N 469.738 4.221 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 4202098 BYXFAQPXEPMZCJ-HLDJWJDXSA-N 477.649 4.214 0 1 JIAF Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@H]2[C@H]3C[C@H](C[C@@H]3c3ccccc3)[C@@H]2C1=O 13153040 HLOGVJRVWAHNFV-SWJHQYIHSA-N 467.363 4.121 0 1 JIAF COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Br 13588348 VKLLZQMEARLUIW-UHFFFAOYSA-N 476.274 4.128 0 1 JIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@H]3C[C@H](S(=O)(=O)Oc4ccccc4)[C@@H]2O3)cc1 13675739 BDOLQLZJHKZQEW-SLSDLSHTSA-N 450.512 4.260 0 1 JIAF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@@H]1CCCC[C@@H]1F)C(=O)N[C@H](CO)Cc1ccccc1 13825480 WXSXDZAEOKNEAG-GUAPPOABSA-N 495.595 4.196 0 1 JIAF N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cccc(Cl)c4)c3O)nc2c1 14956893 FXBYCOIBSNRTHQ-INIZCTEOSA-N 478.892 4.183 0 1 JIAF O=C(NCCCN1CCc2ccccc2C1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 20985644 LBEADOWNAFANPC-UHFFFAOYSA-N 461.631 4.430 0 1 JIAF C[C@@H](CN1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 22931017 VQZDZTOKSITKJO-CVDCTZTESA-N 464.564 4.190 0 1 JIAF CN(C)C(=O)Oc1ccc2c(C[C@@H](O)c3nccs3)c(Cc3ccccc3)c(=O)oc2c1 26492711 UCFAUWCEACDJTO-HXUWFJFHSA-N 450.516 4.177 0 1 JIAF O=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2sccc12 28360993 FAXXQBXBTVYOEW-UHFFFAOYSA-N 472.206 4.101 0 1 JIAF CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c3c2)CC1 34663266 BNAXHIOTDMDOLF-UHFFFAOYSA-N 499.014 4.300 0 1 JIAF CC(C)N(Cc1ccccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40917852 VQEUFKAZJQQRPS-OAQYLSRUSA-N 465.342 4.117 0 1 JIAF CCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2 71329581 BOZUAKRAAYEOLG-UHFFFAOYSA-N 456.534 4.032 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCC3CCCCC3)c3cc(OC)c(OC)cc3n2)CC1 82125173 BMPVHIAJLLEASJ-UHFFFAOYSA-N 456.587 4.419 0 1 JIAF CC(C)CNc1ncnc2c1nc(-c1cccc(OC(F)(F)F)c1)n2CCCN1CCCC1=O 82177887 RWYFVBQWDRRZRC-UHFFFAOYSA-N 476.503 4.472 0 1 JIAF CC(=O)Nc1ccc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2ccc(NC(C)=O)cc2)cc1 84618744 MTFSUDRUVCIVOD-WMPKNSHKSA-N 486.524 4.153 0 1 JIAF Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C(C)C)c(=O)c12 88345738 MVSBJPLATZYDIR-UHFFFAOYSA-N 458.497 4.173 0 1 JIAF CCc1[nH]c2nc(Sc3ccc4cc5c(nc4c3)C(=O)OC5)nc(N3CC[C@@H](N)C3)c2c1Cl 95587557 WRWAVVSMOOCKSR-CYBMUJFWSA-N 480.981 4.081 0 1 JIAF Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(Cl)c3)n(-c3ccccc3)c(=O)c12 209010621 WPVMCUDYRVHFCF-HNNXBMFYSA-N 487.951 4.365 0 1 JIAF CCc1nc2ccc(N3CCN(CC(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1 217902714 FBFMONVRHUEXJT-UHFFFAOYSA-N 494.596 4.134 0 1 JIAF C=Cc1c(N)ncnc1N1CCC(c2nc(-c3cccc(F)c3)cn2CCN2CCCC2)CC1 219742257 USJIOUUNHSENIY-UHFFFAOYSA-N 461.589 4.184 0 1 JIAF N[C@H](CNc1nc(-c2ccncc2)nc2c(Nc3ccncn3)csc12)Cc1ccccc1 223693343 UZFOVFGTJDJNQM-SFHVURJKSA-N 454.563 4.269 0 1 JIAF CC1(C)C[C@H](O)[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 255263651 RWMKNLUNUWIMAO-FOKVQKJISA-N 490.725 4.296 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 261106244 HMAKCCQMRGCRHO-XYWHTSSQSA-N 469.029 4.171 0 1 JIAF CCOC(=O)COc1c(-c2ccc(OC)cc2)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O 473088721 JOUHWOIXKFVBNE-UHFFFAOYSA-N 454.475 4.330 0 1 JIAF Cc1ccccc1OS(=O)(=O)[C@@H]1C[C@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 584905031 SEZQLUKRSCXGSM-TZBSWOFLSA-N 450.512 4.266 0 1 JIAF in-vitro C[C@H](N1C(=O)CCC1=O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337494 BAVBQHSEXIBCGQ-BNKYSVCDSA-N 459.473 4.323 0 1 JIAF CNc1nc(N)c([C@@]2(c3ccc(C)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587613527 PNEMBTNVKUDPBT-CLOONOSVSA-N 459.527 4.686 0 1 JIAF C=CN1CC[C@H]([C@]2(c3ccc(OC)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587771027 UWVGWNHMFGFASZ-ZPBXOSQXSA-N 459.359 4.367 0 1 JIAF CCOC(=O)[C@@H](C)[C@@]1(c2ccco2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625572 NOHIATJFZMLZDD-RZMRESFYSA-N 485.533 4.171 0 1 JIAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@]3(C)N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)C[C@]12O 962967898 CFLHEIZXDYMQNS-DQKSRILCSA-N 471.972 4.007 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CCOCC3)nc2)N1C(=O)c1ccccc1 963416038 MMHXAFYXGKQCPB-RPLLCQBOSA-N 497.551 4.362 0 1 JIAF Cc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1 1772588042 MOGJDMGFFLJPOL-UHFFFAOYSA-N 451.486 4.472 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2 1772613439 WGCUDLXQJIKMMP-FQEVSTJZSA-N 450.942 4.493 0 1 JIAF COCCNC(=O)c1ccc(-c2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)s1 1857584288 JADOAHHJZWCBPF-RBUKOAKNSA-N 481.618 4.337 0 1 JIAF NCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2c(c1)OCCO2 1857591473 PBCZPEKXFLUPQG-UHFFFAOYSA-N 450.498 4.254 0 1 JIAF CCCCCCN[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289479 WIBZRTRWQVVQHN-YSFYHYPLSA-N 451.533 4.233 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](c2cc[nH]c(=N)c2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356737100 VCXBIRSWSYARKD-BAURHKQJSA-N 458.514 4.286 0 1 JIAF CO[C@@H]1C[C@@H]2[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)C2=C1[C@@H](O)NC2=O 2356807745 YBRYMRYKSGHURW-BFRWRNTOSA-N 473.654 4.357 0 1 JIAF CCc1nc2ccc(C(=O)NCc3ccc(OC)cc3)cn2c1N(C)Cc1ccc(OC)cc1 61926037 CXRLVWVFRALLFQ-UHFFFAOYSA-N 458.562 4.480 0 3 JIAF CCO[C@H]1O[C@@H]([C@H](COCc2ccccc2)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O 8035306 ULLNJSBQMBKOJH-YFXPIYGVSA-N 478.585 4.496 0 1 JIAF C[C@H]1C[C@H](C)CN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)C1 9559559 JSKOCZNNAVVHQL-FXQLRMTLSA-N 477.490 4.100 0 1 JIAF CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1Cc1ccccc1 13583829 ZQVHOVZOPYZPRP-FQEVSTJZSA-N 454.571 4.304 0 1 JIAF COc1ccc(C[C@H](C)NC[C@@H](O)COc2ccccc2/C=C/c2cc(C)no2)cc1OC 29231069 AYGMDMLHZRHNBE-GPBNEQGLSA-N 452.551 4.131 0 1 JIAF CC1(C)CC(=O)N(CCCCN2CCN(c3nccc4sc(Br)cc34)CC2)C(=O)C1 34186869 ZJYWNDXQKAEZJP-UHFFFAOYSA-N 493.471 4.136 0 1 JIAF COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 37229604 OHFLJCKMHMASJF-GZGBDJLISA-N 480.612 4.193 0 1 JIAF biogenic CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc3c2CCC3)ncc1Br 45291586 UNXBOPYPCSFEJO-UHFFFAOYSA-N 474.384 4.123 0 1 JIAF COc1cc(NC(=O)c2cn(Cc3ccccc3Cl)c3ccc(O)nc3c2=O)cc(OC)c1OC 73141163 UBYBMVOMFBGPSU-UHFFFAOYSA-N 495.919 4.082 0 1 JIAF COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2Cc2cccc(OC)c2)c1 73141886 RKLKBHJBYGQXER-UHFFFAOYSA-N 467.529 4.422 0 1 JIAF C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCCCN(C)C 82070891 FSEIMFHGMHMABJ-GFCCVEGCSA-N 495.420 4.383 0 1 JIAF COc1cc(Br)ccc1Nc1nc(N)n(C(=O)NCc2c(Cl)cccc2Cl)n1 82153160 RCVOPACHNXATNG-UHFFFAOYSA-N 486.157 4.440 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc(Cl)cc1)CC31CN(C(=O)NC(C)C)C1 95663930 GOEKWDDDUSGPML-HSZRJFAPSA-N 497.039 4.061 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@H](C)CO2 95690174 PEHKQIRDOAVSKY-LZCXECNNSA-N 481.637 4.431 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O 95702235 VJIXGHFEJSVHCN-UMTXDNHDSA-N 494.657 4.254 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(=O)c2cccc(F)c2)CC1 95867657 TZHJGUQDTJYVOJ-RUZDIDTESA-N 491.607 4.259 0 1 JIAF CCCSc1c(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](OC)(C4)C3)cnn1-c1ccc(C(=O)O)cc1 101580018 BVIYZCQLSQGNHS-BJWATOELSA-N 469.607 4.396 0 1 JIAF C[C@@H]1CN(Cc2c[nH]nc2-c2nc3cc(F)ccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1 115165730 VQZKNNJMMIGWHV-CYBMUJFWSA-N 459.451 4.217 0 1 JIAF NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCc4ccc(Cl)c(Cl)c4)cc3)nc2c1 116022333 MMEGNPIGVNTCOZ-UHFFFAOYSA-N 475.357 4.114 0 1 JIAF COc1cc(O)c2c(c1)/C=C\CC(=O)OCc1cccc(c1)COC(=O)CCC[C@H](C)OC2=O 141346582 KIBBPRBUMOGFOV-OOYWPUHTSA-N 468.502 4.320 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)CN(C)[C@]12C(=O)Nc1ccccc12 169297588 JCRKWESNMGTARN-YNOBPPCASA-N 454.526 4.006 0 1 JIAF CC(C)C[C@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cn1 169684860 DMIMBEUUHWOCBQ-IBGZPJMESA-N 490.486 4.085 0 1 JIAF Cc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1 223232588 PEBYJPFREGHAND-UHFFFAOYSA-N 486.616 4.452 0 1 JIAF CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@@]21C 255282651 XZEUVIHLCFNVAG-LMGHJCMJSA-N 492.741 4.132 0 1 JIAF C/C=C(\C(C)C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257411332 DXUFRIYNOOTWEO-PMPYPPJPSA-N 476.698 4.116 0 1 JIAF endogenous,in-man CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257474183 LLFIMDUWAVPJEJ-DKUZXYBHSA-N 464.687 4.419 0 1 JIAF endogenous,in-man CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@H]2N1CCCC1 299833628 VEGAAHPOHDZSNL-ZRCGQRJVSA-N 452.426 4.002 0 1 JIAF CN1CCC[C@H]1COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 299885547 VQAGFPBORIDGOU-ICSRJNTNSA-N 485.631 4.072 0 1 JIAF CC(=O)N1C(=O)[C@]2(Sc3ncccc3C(=O)N2c2ccccc2)c2cc(Br)ccc21 473154820 MCJQTXUSGJDXDE-JOCHJYFZSA-N 480.343 4.343 0 1 JIAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc3ccc(O)c1c23 586992934 BKBGMABSKNAYDH-QGZVFWFLSA-N 486.549 4.276 0 1 JIAF COC(=O)c1ccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2c1 587141883 YGHPOSNAVLIHJM-SFHVURJKSA-N 453.923 4.208 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2c1 587172557 IFTJEMRLGNJPRE-UHFFFAOYSA-N 472.517 4.188 0 1 JIAF O=C(O)[C@@H]1C[C@]2(CN1C(=O)OCc1ccccc1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587333353 CTUMXSPAGHPAMI-VBANMALSSA-N 491.471 4.125 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2c(Cl)ccc(F)c2Cl)CC(=O)c2cc(C)cc(N)c2O1 587381378 IIJROAKICCSVSB-OAQYLSRUSA-N 454.281 4.406 0 1 JIAF O=C(Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21)NC1CC1 587576227 IDTYCPBDHZHOIA-RPLLCQBOSA-N 454.482 4.328 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579861 AERUXPOXESGVIT-VSPOGIRPSA-N 473.525 4.178 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)N(C)C=C2OCc2ccccc2)N1 587760086 OBIAUQPSOSWGHP-PSLXWICFSA-N 473.342 4.290 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587761957 ROTOLQXLKWUREE-ZKCQSVRFSA-N 485.394 4.138 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587788289 VXLNUCUNKWPYBJ-JOCHJYFZSA-N 478.461 4.261 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccccc1Br 587866939 NBLYTAMXLMLGIF-UHFFFAOYSA-N 456.218 4.454 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccccc1S(=O)(=O)NC(C)(C)C 587869693 NBEQIAJDYDQWHE-UHFFFAOYSA-N 454.474 4.039 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 587871730 BVRVPVDLFSMYPC-UHFFFAOYSA-N 454.479 4.343 0 1 JIAF COc1ccc2c(c1)[C@]1(C=C(C)N2CC(=O)O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962642217 OGYFGVIXBLATEG-NGQVCNFZSA-N 481.596 4.494 0 1 JIAF Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(CF)c3)c(F)c2)c1 1772649394 OPVGYOXRUWSEBN-XMMPIXPASA-N 477.515 4.112 0 1 JIAF Cc1cc(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)n2nc(SCc3ccccc3)nc2n1 1857573606 HVQWYLREZNDOEI-SFHVURJKSA-N 454.600 4.219 0 1 JIAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)NCc1ccc(Cl)cc1 1857766860 BGLKHWDFVMJRAH-HDLCADABSA-N 470.956 4.239 0 1 JIAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]35CC[C@@H]3[C@](C)(CO)[C@H](O)[C@H](O)C[C@]3(C)[C@@H]5CC=C4[C@H]2[C@@H]1C 2356331051 USGUPWQQAXUJCO-MWFOPVJFSA-N 472.666 4.397 0 1 JIAF CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(N)c1 36387273 PDLMPLWEDOQPKM-UHFFFAOYSA-N 471.399 4.335 0 3 JIAF CC(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 61905455 DVYVFHPOMBQUAL-SANMLTNESA-N 470.635 4.146 0 3 JIAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2cccc3ccccc23)cc1 61908435 GMRXAFKIPGBBGH-HHHXNRCGSA-N 478.614 4.176 0 3 JIAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)cc1OC 776881 UJQSIRMFMJFVDD-MGPUTAFESA-N 454.523 4.171 0 1 JIAF COc1ccc(CNC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@]4(C)C3=O)cc2)cc1 2111995 NJXLMXMOTVSIDO-GDLZYMKVSA-N 494.551 4.347 0 1 JIAF biogenic COc1ccc([C@H](c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 8682547 WVTBOQYMDDUTEP-DEOSSOPVSA-N 468.509 4.485 0 1 JIAF O=C(O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1 13730397 KHAXNTUCMDVAPK-KRWDZBQOSA-N 454.976 4.134 0 1 JIAF Cc1ccccc1N1CCN(C[C@@H](O)COc2cccc(C(=O)CCc3ccccc3)c2)CC1 28636583 SQAMLCUZFXAOIV-AREMUKBSSA-N 458.602 4.372 0 1 JIAF O=C(NCCN1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)[C@@H](CO)c1ccccc1 29555777 RLCYPHLASNMAGQ-OBDYRVMHSA-N 477.555 4.167 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)CC[C@H](OC(=O)C=C(C)C)[C@@]12C 39014593 UYKZHWUYJJYTLX-UGQWMWMHSA-N 472.578 4.352 0 1 JIAF CC(C)[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1 45255099 DOJDUNNFGHQXLN-FCHUYYIVSA-N 456.550 4.038 0 1 JIAF Cc1cc(C)nc(O[C@H](C(=O)O)C(COC(=O)OC(C)C)(c2ccccc2)c2ccccc2)n1 72170956 WDEOMRXYFYNLMF-JOCHJYFZSA-N 464.518 4.473 0 1 JIAF Cc1nc(COc2cccc3c2c(/C=C2\C(O)=NN=C2c2snnc2C)cn3C)cs1 73159822 MFEMFVWTDJYUEZ-CHHVJCJISA-N 450.549 4.440 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OC[C@H]3CCCN3C)cc2)cs1 82069922 CEIUKDAOJLEGHN-HXUWFJFHSA-N 479.602 4.390 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OC[C@H]2CCCN2C)co1 82071804 VRIZUMUENWJZTC-ZJSXRUAMSA-N 493.629 4.319 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)NCc2cccc(OC)c2OC)cs1 82072928 YENWFAIMUKLUKR-HXUWFJFHSA-N 495.601 4.147 0 1 JIAF COc1cc2nc(NCCCCc3ccccc3)nc(NCCCN3CCOCC3)c2cc1OC 82124937 GQXGWBSZQFIEOH-UHFFFAOYSA-N 479.625 4.216 0 1 JIAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179668 KJWWMXPOXVZHSG-GOSISDBHSA-N 460.557 4.102 0 1 JIAF O=C1CCCN1CCCn1c(CCc2ccccc2)nc2c(NCc3cccc(F)c3)ncnc21 82184576 UJJRQNFDXOWOBJ-UHFFFAOYSA-N 472.568 4.375 0 1 JIAF COc1ccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)cc1 95590718 UOTCQGFOPWEJDL-UHFFFAOYSA-N 459.546 4.401 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95701111 JOIZGMIMTXHCGU-MPCDZSKCSA-N 497.611 4.147 0 1 JIAF COc1ccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)cc1 113150942 XKBBPJOXPAOMEF-UHFFFAOYSA-N 468.521 4.491 0 1 JIAF O=C(Nc1ccccc1OC(F)(F)F)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O 115475301 OHCFLELUXQCVDQ-NSHDSACASA-N 493.891 4.114 0 1 JIAF c1ccc2c(c1)CC[C@H]2n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21 117688625 GGRSBRWNHVOEPC-HSZRJFAPSA-N 462.561 4.063 0 1 JIAF CCN(CCn1ccc(-c2ccc(C(F)(F)F)cn2)n1)C(=O)c1cc(C)ccc1-n1nccn1 143638458 SXVXNVYLCWVGMW-UHFFFAOYSA-N 469.471 4.015 0 1 JIAF COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCCN(C(C)C)CC5)cc4c3)n2)c1 144182332 MCZXPKZYOVEEFB-UHFFFAOYSA-N 485.592 4.328 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)n1ccc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21 148274541 KKJVVJPCCIQDRK-UHFFFAOYSA-N 498.944 4.420 0 1 JIAF CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3cccc(C)c3)CC4)cn2)CC1 169702313 LPDZDSZATGYDHG-UHFFFAOYSA-N 482.592 4.075 0 1 JIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 197896212 KPSWJGSEHDRZKW-GYZWWNDVSA-N 482.646 4.077 0 1 JIAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)N3CCOCC3)c2)cc(-c2ccc3ccn(C)c3c2)n1 205838225 GPULADFXBLPHRN-LJQANCHMSA-N 485.588 4.354 0 1 JIAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(C(=O)O)nc3)cc2)C2CC2)CC1 223644769 WYPCVXFHQHYJSY-UHFFFAOYSA-N 465.550 4.451 0 1 JIAF COc1c(/C=C/C(C)(C)O)cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1/C=C/C(C)(C)O 238787384 CAOZRDUQRIKELS-NYRCIYIISA-N 454.519 4.381 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299875612 DFADNIBZNJGECG-GGBSJPMNSA-N 471.557 4.115 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299878113 IJTAUWWEGBFACX-PBXXJUDPSA-N 464.949 4.160 0 1 JIAF CC(C)COc1cc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2cc1Br 586937455 FABDBZGQLSOLSL-UHFFFAOYSA-N 455.378 4.042 0 1 JIAF CC1=C(c2ccc3nc([C@@H]4C[C@H]5CCCC[C@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)NNC(=O)C1 586958668 HRWCXQNODAKYPM-ZQMYSKGWSA-N 491.617 4.013 0 1 JIAF O=S(=O)(c1ccc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c2c1)N1CCOCC1 587016564 YCFQIVNFLILFSW-UHFFFAOYSA-N 460.968 4.028 0 1 JIAF CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)OCC)c2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099289 XYHORFLBAMUKBF-UTKZUKDTSA-N 457.482 4.021 0 1 JIAF O=C1COc2cc3[nH]c(-c4ccc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)nc3cc2N1 587170768 JJNOGWMNDXNAFP-UHFFFAOYSA-N 472.885 4.154 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587229898 DHNFYXJZKOZOJU-NWDGAFQWSA-N 464.282 4.260 0 1 JIAF Nc1ccc(/C=C\c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 587251810 ONXCAAGIPQXTAS-XFXZXTDPSA-N 477.507 4.238 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587530565 CFQXKFVGEKLFDU-HHHXNRCGSA-N 497.613 4.164 0 1 JIAF O=C(c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)n1ncc2ccc(Cl)cc2c1=O 587655305 ZXEHQQGIDXKHGC-UHFFFAOYSA-N 474.325 4.193 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587700816 MJPQOUPSEQREBD-GIPWTMENSA-N 454.723 4.417 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1O 587728898 UFRADAYRTWWQGI-AUADJRAKSA-N 495.295 4.301 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587758728 DKAPGTREGLKDJZ-UXSWERMXSA-N 475.402 4.403 0 1 JIAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCOC(C)=O 587798518 YMSOHBJCAGXVKE-XUSGNXJCSA-N 452.320 4.162 0 1 JIAF COc1ccc(N2C[C@@H](C(=O)n3nc(-c4ccccc4C(F)(F)F)cc3OC)CC2=O)cc1 587864031 WGUOQTKGAAVCMU-AWEZNQCLSA-N 459.424 4.279 0 1 JIAF CCCc1ccc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962628907 GFKHOJJCGVPDAD-UGKGYDQZSA-N 451.441 4.245 0 1 JIAF COCCN1C=C[C@@]2(NCCc3cc4cccc(OC)c4nc32)[C@H](Cc2ccc(Cl)cc2)C1=O 963059286 QLQDHFPUOACCGU-AJTFRIOCSA-N 477.992 4.099 0 1 JIAF COCCN1C=C[C@]2(NCCc3cc4cccc(OC)c4nc32)[C@H](Cc2ccc(Cl)cc2)C1=O 963059287 QLQDHFPUOACCGU-AMGIVPHBSA-N 477.992 4.099 0 1 JIAF CCOC(=O)CC[C@]1(c2cc(OC)c(OC)cc2OC)c2ccc(F)cc2C[C@@H]2CCCN21 963101206 JOALBAAUINIWNB-AFMDSPMNSA-N 457.542 4.459 0 1 JIAF NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCN3CCN(c4ccccc4)CC3)c2)c1 1772594239 PQLHKVPYCUVYGV-UHFFFAOYSA-N 472.589 4.143 0 1 JIAF NCCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1 1772625753 OCIDSJUTXLBBDL-UHFFFAOYSA-N 495.370 4.182 0 1 JIAF Cc1cc(C)c(CNc2nc(-c3ccc(CN4CCOCC4)cc3)nc3c2ncn3C(C)C)c(O)n1 1857564277 WWNBDQCJZHNINH-UHFFFAOYSA-N 487.608 4.236 0 1 JIAF Cc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1 1857656471 PGZNDIKTPJGCKM-PMACEKPBSA-N 460.964 4.314 0 1 JIAF O=C(c1nccs1)N1CCN([C@H]2CC(=O)N(c3cccc(-c4cccc(Cl)c4)c3)C2)CC1 1857762392 OQHVPMGEEKCQDL-NRFANRHFSA-N 466.994 4.027 0 1 JIAF CCOC(=O)C1CCN(c2ccc3c(N=c4cc(C)[nH][nH]4)nc(-c4ccccc4)nc3c2)CC1 1857766098 JYWBPBWVUMVNAE-UHFFFAOYSA-N 456.550 4.273 0 1 JIAF COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NC1CC1)c1sc(=O)n(C)c1-2 1911582000 VKELFTRFLNYJJI-LJQANCHMSA-N 467.978 4.337 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)N1CCCCC1 2356311748 NRSYVEVGWNSPGX-NCQXNLFWSA-N 469.651 4.023 0 1 JIAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 2356317061 MSFZGQMNKYHGSB-ZEVJAHDQSA-N 474.678 4.001 0 1 JIAF CC(=O)OCC(=CCC1=C(CO)CC[C@@H]2C(C)(C)CCC[C@]12C)[C@@H](COC(C)=O)OC(C)=O 2356439605 WZMONPSPZYBOIT-DGWZTRNLSA-N 464.599 4.276 0 1 JIAF COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@](C)(CC[C@]4(O)C(C)(C)OC(=O)CC[C@@]24C)O3)cc1 2356728550 MOBUBGUDFJFGGR-ZYEMSUIVSA-N 468.546 4.272 0 1 JIAF CC(=O)O[C@@H]1C=C(C)C[C@H](O)[C@@H]2[C@H](C(C)(C)OC(C)=O)CC[C@]2(C)C=C[C@@H](C)[C@H]1OC(C)=O 2356734111 RRUVFTNSKBGGIY-QRFJYOGYSA-N 464.599 4.127 0 1 JIAF CC(=O)O[C@@H](CCC(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 2356791685 IVYCLBMEUYOELL-WYKPJBDHSA-N 494.713 4.211 0 1 JIAF COc1ccc([C@H]2[C@H](C(=O)N3CCN(C)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 20104086 HMYZTJXLAQXETO-FTJBHMTQSA-N 461.606 4.083 0 3 JIAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CC(c2ccccc2)c2ccccc2)c1 61929172 VUVKLEVYPHWRMV-HHHXNRCGSA-N 494.588 4.152 0 3 JIAF CNC(=S)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 760169 BLCYRWXWEXCRJA-RBBKRZOGSA-N 467.635 4.204 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC 766986 ORQUMSJOMQRZAJ-LADGPHEKSA-N 478.520 4.302 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1F 790465 OZIILSRWNVPFJJ-NZQKXSOJSA-N 485.625 4.439 0 1 JIAF CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)cc1 790907 LCNYHOYDNLCSJT-BJKOFHAPSA-N 468.594 4.217 0 1 JIAF N=C(N)c1cccc(Cn2c(C(=O)NCCc3ccc(Br)cc3)cc3c(O)cccc32)c1 3831864 UKJQBFOVSLOHKL-UHFFFAOYSA-N 491.389 4.414 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOc2ccccc2)c1 4045381 WMTVRHWMMYMQJN-AHKZPQOWSA-N 473.573 4.438 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCc1ccccc1N 4081162 SNBXOZUYWVVBJM-AOYPEHQESA-N 475.545 4.093 0 1 JIAF CN1C(=S)S[C@H](N2O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2c2ccc(Cl)cc2)C1(C)C 13143947 QIRZFAXCHZGXTJ-IIMDRIAPSA-N 488.034 4.255 0 1 JIAF CC(C)[C@H](C(=O)NCCc1ccc(Cl)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957144 DEGRHCBWLSVNHB-AJTFRIOCSA-N 493.007 4.240 0 1 JIAF biogenic CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccco3)CC(=O)N21 16032540 MMLZCFZOEPXQOE-ATIYNZHBSA-N 455.514 4.045 0 1 JIAF biogenic CC(=O)c1cccc(CC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)c1 26826743 ZJBRPBQQCPFKLF-KOZUHRODSA-N 472.622 4.165 0 1 JIAF CN1CC[C@H](N(C)C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1 28131852 GMHSPIYMTPCTQP-XZOQPEGZSA-N 488.554 4.275 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2c(Cl)cccc2Cl)O1 28974647 KPOOWOVUIGTTOK-CAMPQQCRSA-N 458.242 4.061 0 1 JIAF Cc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc([C@@H](O)c4ccccc4)cc32)n1 29134401 HEVLJVLIRXCCAT-SANMLTNESA-N 457.578 4.081 0 1 JIAF COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(O)c1 29318030 XNGPPJRUZXMHOV-KMDXXIMOSA-N 462.502 4.323 0 1 JIAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)ccc1CCc1cccnc1 29398241 LPBURWUFWTVSCH-UHFFFAOYSA-N 472.994 4.058 0 1 JIAF Cc1ccc2c(OCCN3CCC(Cc4cccc(NC(=O)CN(C)C)c4)CC3)cccc2n1 34271768 KFSJURQYNCYVKV-UHFFFAOYSA-N 460.622 4.377 0 1 JIAF Cc1ccc2c(c1)c(O)nn2C(=O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1 42887901 XIPFBZPJWWPHCE-UHFFFAOYSA-N 467.934 4.144 0 1 JIAF Cc1cc(C)cc(Oc2c(CN3CCSC3)c(C)[nH]c(=O)c2I)c1 45299403 MPPBUYDAFCRMCA-UHFFFAOYSA-N 456.349 4.203 0 1 JIAF C[C@@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 72174419 PXKKBPAWILJYFB-OAQYLSRUSA-N 474.624 4.278 0 1 JIAF O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N[C@H](c1ccccc1)c1ccncc1 73224337 LJEOYPIQQKOZCH-RUZDIDTESA-N 468.561 4.002 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2[C@@H](CC=CC(=O)OC2(C)C)C2=CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]21C 85553583 VIZDPIMTQWFZEF-JZDKHGBLSA-N 496.556 4.207 0 1 JIAF in-man CC(=O)N1CCC(CN2C(=O)[C@@]3(CC(C)(C)Oc4ccc(-c5cccc(Cl)c5)cc43)N=C2N)CC1 95604142 ZWVDHKMVDCTBOB-MHZLTWQESA-N 495.023 4.179 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@H]3CCCc4ccc(F)cc43)C(F)(F)F)cc12 101048462 UIXFEXVEYQTVJF-FPTDNZKUSA-N 464.415 4.378 0 1 JIAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(-c3nn[nH]n3)n(C)c(=O)c3ccccc23)cc1 101101872 LGCIMFCVBMQZNB-UHFFFAOYSA-N 490.571 4.358 0 1 JIAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NC(=O)/C=C/c2ccccc2)[C@@H]1/C=C/c1ccccc1 103178702 XUNNQLWJUYZCBM-OOTFRSEPSA-N 494.591 4.283 0 1 JIAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(C)c(Cl)c1)C(=O)NCc1ccco1 103623124 WVLARPFIJRPXQQ-QGZVFWFLSA-N 470.986 4.400 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN4C[C@H](C)O[C@H](C)C4)c3)oc2c1 168981752 IVGAHYCVLKVANO-CEXWTWQISA-N 476.577 4.233 0 1 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCCCCCc2ccccc2)C[C@@H]3[C@@H]1C5 195143333 AMDHKNZJPUJWMI-FRHPTUDOSA-N 477.645 4.204 0 1 JIAF CO[C@@H](CN1CCC(c2nc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1 204264841 SDXDIULIKNCCGO-QHCPKHFHSA-N 458.541 4.431 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)c(Cl)c2)cn1 218165464 QGEKZNPRAWNBRC-WVQJBOLRSA-N 493.326 4.259 0 1 JIAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@H]1c2ccc(Cl)cc2C[C@@H]1C(=O)O 225166400 FKAIMTZSOKTZRW-NVQXNPDNSA-N 499.007 4.386 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)C1 299877938 ICUPWYLWDKROSQ-RGSZASNESA-N 453.542 4.182 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(Br)ccnc3[nH]2)C[C@@H]2CCCC[C@H]21 586960785 ONSFUUWKXJTUEB-XKQJLSEDSA-N 461.385 4.415 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2c1 587167211 IFMDAKNIOYUFDR-HXUWFJFHSA-N 459.547 4.102 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587231455 OGOUKZSGSCQSNI-VQTJNVASSA-N 451.523 4.178 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238019 ABUDLYCYMBONAW-CQSIOLINSA-N 457.571 4.224 0 1 JIAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)Nc1ccccc1F 587386991 YKQWMPCCBXGEPP-QFIPXVFZSA-N 450.466 4.449 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(C=C(CSc3nnnn3-c3ccccc3)OC=C1OC)CC2=O 587493166 QXAVIHXOGIXISR-VWLOTQADSA-N 492.557 4.219 0 1 JIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc3c(c1)OCCOCCOCCOCCO3)CC2=O 587493671 UXPAXYUJUKZUQU-MHZLTWQESA-N 486.561 4.046 0 1 JIAF Cn1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc(Br)c1Br 587548165 SPCXCPHJJUVWIN-SWLSCSKDSA-N 480.112 4.354 0 1 JIAF CC(=O)CC(=O)N(C(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C 587573162 RUNUBEVDYMBJTO-LSYYVWMOSA-N 487.508 4.350 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(N)c1N 587745875 KNQNAWSNFALSOA-BSNNYGBQSA-N 452.327 4.123 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587761357 PIADOZQOUUXMIK-WOCZXZPTSA-N 454.384 4.014 0 1 JIAF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587771916 UMQILTQYRYCENV-CBJTVTONSA-N 485.394 4.280 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2=C(c3ccccc3)N(C)c3ncnn3C2)N1 587789969 BBPKJAXHDXTLKM-RNODOKPDSA-N 454.347 4.316 0 1 JIAF CCn1nc(C(F)(F)F)cc1[C@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962624902 GJTOSNWCRPDHHI-PKOBYXMFSA-N 481.471 4.460 0 1 JIAF O=C1Cc2cc3c(c4c2CCN1[C@]41C(Br)=Cc2ccc(Br)cc21)OCCO3 963269910 MLWGMDAGCVPOAP-OAQYLSRUSA-N 489.163 4.154 0 1 JIAF CC1(C)CN[C@]2(C[C@H](NC(=O)c3cccs3)c3cc4c(cc32)OCO4)c2cc3c(cc21)OCO3 963390604 LKJABXXKAWOBAR-QYBDOPJKSA-N 476.554 4.205 0 1 JIAF CC1=C2C(=NC3=C([C@H]2c2ccc(C)cc2)[C@@]2(CC(C)(C)C3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)NN1 963524231 KHBCYRACIIVXFZ-YJHYVVDTSA-N 498.627 4.455 0 1 JIAF CC[C@@H](C(=O)c1ccc(OC)cc1)[C@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963552227 PBDQYBRYSUGZNH-KULFAVDPSA-N 489.568 4.469 0 1 JIAF Cn1ncc2c(N3CCC4(CC3)NCCc3c4[nH]c4ccc(OCc5ccccc5)cc34)ncnc21 963816530 DDMLCLPWSKDXAG-UHFFFAOYSA-N 479.588 4.065 0 1 JIAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCC[C@H]1CCCN1C 1772577517 FDYMKJGORWBLGZ-RJRADHEHSA-N 480.672 4.186 0 1 JIAF CCCCCCN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289476 WIBZRTRWQVVQHN-CBPXPLCBSA-N 451.533 4.233 0 1 JIAF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@H](O)CC(=O)C(C)(C)C=C[C@@H](C)[C@H]2O 2356737505 YJUWVRZMROPFRS-FPCBZAATSA-N 498.616 4.029 0 1 JIAF COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1 36384269 JFYAPDHJUNRJIH-NZQKXSOJSA-N 480.536 4.020 0 3 JIAF Cc1noc(C)c1S(=O)(=O)N1CCCC[C@@H]1c1cc(C(=O)Nc2cccc3c2CCCC3)no1 61929791 UGORAPGKVJOZDE-OAQYLSRUSA-N 484.578 4.326 0 3 JIAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)c(OC)c1OC 775077 COBKMQYDTRCLTE-KSSFIOAISA-N 472.513 4.310 0 1 JIAF CCOC(=O)c1ccc([C@H]2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)cc1 3944279 QTRFZRZEXMHRFW-HSZRJFAPSA-N 453.516 4.392 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216264 FFPXKCMTUJECAM-WTOYTKOKSA-N 494.430 4.209 0 1 JIAF COc1ccccc1-c1cc(=O)n(CC(=O)N[C@H](C)c2cccc3c2OCCO3)c2c1CCCC2 9963631 UVUNISCUVMIFQR-GOSISDBHSA-N 474.557 4.051 0 1 JIAF N[C@H]1[C@H](c2cccc(Br)c2)CC(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 13521536 IWCOMUSIVDXXJY-ACIOBRDBSA-N 452.352 4.134 0 1 JIAF CC(C)OC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 13986563 ZMUGIIMMEYQHNN-AREMUKBSSA-N 456.502 4.369 0 1 JIAF CCNC(=O)[C@H](CCC(C)(C)F)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1 26278076 PBPMLIIPFHUURI-PBXXJUDPSA-N 494.611 4.003 0 1 JIAF CN1CCN(CCN2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 26670363 WJBHURQUCWQCQY-VWNXMTODSA-N 456.993 4.041 0 1 JIAF CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn([C@@H](C)c2ccccc2)c1=O 27562637 JPZWIGDPGASOSL-IBGZPJMESA-N 451.567 4.481 0 1 JIAF N[C@H](C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1ccc(Cl)cc1 28456121 XBNQSGNMSNMDCQ-DEOSSOPVSA-N 469.054 4.082 0 1 JIAF COc1cccc(C(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c1 28714029 NRALRJRWWIVKMT-UHFFFAOYSA-N 496.055 4.137 0 1 JIAF COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)n(Cc3ccccc3)c2c1 29061747 NMHANOHPEUFUQX-AHWVRZQESA-N 471.601 4.239 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@H](C)[C@]1(C)O)OCO3 34073108 KIOQRWNZGHZFHB-KFXZZMMZSA-N 498.528 4.322 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CCCCC3)c3ccccc23)CC1 35242548 NIAGNOINZWTBJX-UHFFFAOYSA-N 485.650 4.428 0 1 JIAF C=C1C(Cl)=CC=C1c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O 40876148 MQBKLGXUDJZCII-QHCPKHFHSA-N 481.930 4.421 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(N)=O)co2)cc1 82074384 CGHUSLOCVFVGLR-JOCHJYFZSA-N 465.550 4.101 0 1 JIAF CCN(C)C(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1cc(OC)c(OC)c(OC)c1 82144981 DCRLIOFRAPFTEE-UHFFFAOYSA-N 464.566 4.224 0 1 JIAF CN(C)CCOc1ccc(-c2oc3ncnc(NCC4OCCO4)c3c2-c2ccccc2)cc1 84742077 RBMXXAYEOZTELQ-UHFFFAOYSA-N 460.534 4.282 0 1 JIAF CC[C@@H](N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1 95553615 CMNAHEBAHXWERL-VWNXMTODSA-N 453.546 4.123 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](NCc1ccccc1)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1 96909671 JUTJXRNPWUJZRV-ZEQRLZLVSA-N 467.577 4.161 0 1 JIAF O=C1C[C@H](c2ccccc2Br)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 103002737 BKGRYCKYDGTBCC-GOSISDBHSA-N 496.327 4.090 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN1CCCC[C@@H]1C2 113109847 JUJDWJHCKVEJBM-HXUWFJFHSA-N 458.537 4.353 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)CC12Cc1cccc3cccc(c13)C2 136123144 JUSAGKPELJWUBY-OKNOVISVSA-N 493.603 4.074 0 1 JIAF CC(C)CN(Cc1ccc(-c2cccc(CC(N)=O)c2)cc1)S(=O)(=O)Cc1ccccc1 148828375 IJIAVFTWJAFUFD-UHFFFAOYSA-N 450.604 4.369 0 1 JIAF O=C(c1nnc(N[C@H]2CCN(CC(F)(F)F)C2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1 149831241 LYORLSXSWXZOLY-HNNXBMFYSA-N 487.463 4.152 0 1 JIAF CCCC1([C@H](O)c2cccc([C@@H]3[C@H](O)CC(=O)[C@@H]3Cc3cccc(OCC(=O)O)c3)c2)CCC1 164816173 LJMMSVVQMJQKGD-UICHKGEESA-N 466.574 4.430 0 1 JIAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4nnc(C)o4)cc3)[C@@H]2c2ccccc2OC)cc1 169694894 DJMIAGLOFZCBFJ-DNQXCXABSA-N 497.507 4.218 0 1 JIAF COc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696096 CSPPXPIENWGPNS-FCHUYYIVSA-N 450.560 4.077 0 1 JIAF Cc1cc(CN2CCCC2)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O 169711401 OCARYIBJMNSOHR-UHFFFAOYSA-N 451.954 4.263 0 1 JIAF C[C@H](c1ccc(F)cc1)n1nc(-c2ccc(F)cc2)c2c1CCN(C(=O)N1CCOCC1)C2 219219284 LGGYNYOUXDCXCT-QGZVFWFLSA-N 452.505 4.248 0 1 JIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 586924925 CQCMLPBSCLRZRU-UHFFFAOYSA-N 491.285 4.443 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586936668 JKQQPPVFDWJYGM-OAHLLOKOSA-N 486.775 4.353 0 1 JIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(F)cc(Br)c2[nH]1 586953835 SPSAWVXERKWYJQ-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF COc1cc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2cc1OC 586978424 ROJPZXFDVVKDJV-NSHDSACASA-N 471.149 4.053 0 1 JIAF COc1cc(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCC(=O)O 587549910 SXSLKSMROZUTOU-WMZHIEFXSA-N 456.834 4.221 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nn(C)c(C(F)(F)F)c1Cl 587868625 QEXPBYITKGGWND-UHFFFAOYSA-N 453.730 4.067 0 1 JIAF COC(=O)CN[P@@](=O)(Oc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1 653709004 HGMQMTZUAJTNPY-UUWRZZSWSA-N 481.397 4.494 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(C[C@H](OC(C)(C)C)[C@@H]1n1cccn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633308 VDRAAYIWIPMGFN-LFYAFONDSA-N 497.592 4.356 0 1 JIAF COc1ccc([C@]2(CC(=O)C(F)(F)F)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962673326 ULKMSPXFDLEAOO-DNQXCXABSA-N 472.463 4.107 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12CC[C@H](CC(=O)O)C2 962986937 JVLURLAREMJFEH-WGDIFIGCSA-N 485.964 4.485 0 1 JIAF N=C(N)c1ccc(COc2ccc3cc(C[C@@H](NC(=O)c4ccc(F)cc4)C(=O)O)ccc3c2)cc1 1772605295 RFRLMMNDYKLAEN-RUZDIDTESA-N 485.515 4.268 0 1 JIAF NCCCC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1857580044 KRGZEMMZXSVNPT-OMEUSSCHSA-N 486.616 4.246 0 1 JIAF CC(=O)OCC1(COC(C)=O)OC(=O)C(c2ccc(Br)cc2)=C1c1ccc(C)cc1 1857775196 KSYRCMNZCOQAET-UHFFFAOYSA-N 473.319 4.090 0 1 JIAF COC(=O)[C@@H]1C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)OC(C)(C)C 2356809032 AMVDDZNEHWMODH-HXOBKFHXSA-N 480.561 4.324 0 1 JIAF CCc1c(O)n(-c2ccc(C)cc2)c(SCC(=O)Nc2nc3ccccc3s2)nc1=O 101714089 NMRSGTWWQHHXFU-UHFFFAOYSA-N 452.561 4.149 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153613 LUGOMMCMZMAXRH-PTJQVGQKSA-N 488.584 4.296 0 1 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N1CCOCC1 4208522 DDPKNSRYSZMXNO-UYAOXDASSA-N 479.758 4.062 0 1 JIAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)C(C)(C)C)CCCC2)C(=O)O)cc1 13488138 VFYLHJRNSIZWQQ-NRFANRHFSA-N 487.618 4.000 0 1 JIAF NC(=O)c1cc(F)c(C(=O)c2c(N)nc3ccc(C(=O)c4c(Cl)cccc4Cl)cn23)c(F)c1 14945539 DBMDDPPJNJATQH-UHFFFAOYSA-N 489.265 4.062 0 1 JIAF C[C@H](C(=O)NCCc1ccc(Cl)cc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15953979 LZECHPMLZQBWAY-DLUDVSRJSA-N 499.398 4.258 0 1 JIAF biogenic O=C(CN(C1CCCCC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)N[C@H]1CCCC[C@@H]1C(=O)O 28817899 GYFOQURMMUWBKS-OALUTQOASA-N 491.437 4.076 0 1 JIAF CC(C)NC(=O)C[C@@H]1c2nc(Nc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36356316 TWILWOMAJBYMPL-OFHXDSJMSA-N 457.640 4.217 0 1 JIAF biogenic O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cc(F)cc(F)c2[nH]1 45298774 VCSGRPXPHOHXHG-NRFANRHFSA-N 463.440 4.124 0 1 JIAF O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O)NC1CC1 71340667 BBCVGKZTYXPRDM-UHFFFAOYSA-N 464.569 4.215 0 1 JIAF CN(C)CCOc1ccc(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)cc1 72127955 PRRJJZJQDLFHLQ-UHFFFAOYSA-N 459.537 4.319 0 1 JIAF COc1cc(C(=O)NC(=S)Nc2ccc(F)c(NC(=O)c3ccccc3)c2)cc(OC)c1OC 84655016 LSHBHQRCTFLQRS-UHFFFAOYSA-N 483.521 4.231 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1ccccc1F 95700029 WIOZUZDNYVUERU-GNBJCERTSA-N 495.570 4.379 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)Nc3ccccc3)CC[C@H]21 95889027 LGTVWWUHSFRGEQ-PFATUAPWSA-N 491.588 4.225 0 1 JIAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1 95902151 HYQMBLXITOJPAN-WWUYVNTOSA-N 487.556 4.032 0 1 JIAF CC(C)(C)n1nnnc1[C@H](NCc1ccccc1)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1 96909668 JUTJXRNPWUJZRV-DNQXCXABSA-N 467.577 4.161 0 1 JIAF COc1cc(F)cc2c(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12 101083810 FINTYTPBRFYBCW-IPEONRORSA-N 471.617 4.374 0 1 JIAF CC(=O)N1[C@@H]2C=C(CN3CCC(NC(=O)Nc4cccc(OC(C)C)c4)CC3)C[C@@H]1CCC2 101134071 BGASECYWIDYDAE-ZEQRLZLVSA-N 454.615 4.159 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 104529056 CHFRYYYMGIFKHF-QUURXOELSA-N 482.621 4.241 0 1 JIAF O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)C(F)(F)F 114984911 DFMIIGKMLKYKHS-HXUWFJFHSA-N 488.959 4.467 0 1 JIAF CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)C(C)C 137175009 RUONLYMIMIPMIG-CIQHLGDTSA-N 458.584 4.135 0 1 JIAF CC[C@H](C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1 141271605 OUMDAINHRSQZMA-HCUBDLJJSA-N 455.668 4.381 0 1 JIAF CS(=O)(=O)N[C@@H](c1ccc(CN2CCO[C@@H](c3ccccc3Cl)C2)cc1)C(F)(F)F 261117707 IZSIOYYUIHWQLI-MOPGFXCFSA-N 462.921 4.066 0 1 JIAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 299810634 QLBBWWUOSBXYAX-FVRLLRBRSA-N 495.667 4.227 0 1 JIAF O=C1Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS(=O)(=O)CC=CCCN1 299815728 RRJASEKAQIQCPY-UHFFFAOYSA-N 495.601 4.085 0 1 JIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 299882859 QKSBCTKGVGIDPS-NCXBZLECSA-N 455.551 4.418 0 1 JIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1 586932163 VEHJSGTZVDVFOQ-UHFFFAOYSA-N 478.290 4.174 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4CS[C@H](Cc5ccccc5)N4)[nH]c3c2)cc1 587042643 VASFGJQLCDYDMM-DHIUTWEWSA-N 480.615 4.319 0 1 JIAF O=S(=O)(Nc1ccsc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(F)cc1 587171041 XKODTARXQRMCIA-UHFFFAOYSA-N 496.549 4.291 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCO5)cn3C2CC2)C1 587172548 HZYYPTAWTRHUEQ-AWEZNQCLSA-N 475.524 4.065 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2CC3(C[C@H](C1)N2)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 587347052 KVARNVSPEPQFLB-RKXVUREESA-N 468.525 4.000 0 1 JIAF COCOc1ccc([C@]2(c3cccc(OCOC)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587441353 DVOAPSPSHRCLJT-YIXXDRMTSA-N 462.498 4.352 0 1 JIAF CCO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@]12CCCN(C(=O)C(F)(F)F)C2 587547853 MCMQZWYGCDHYRO-DJEYIWCMSA-N 491.462 4.073 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588445 KRFHMPMJAVRLTF-HOFKKMOUSA-N 471.465 4.253 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587704486 UXERVDLINGUAIT-PRWKNARSSA-N 454.723 4.417 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809405 QDXSMQQESOGAKL-XMHCIUCPSA-N 464.331 4.162 0 1 JIAF CC(C)c1nnc2n1C[C@H](C)N(C(=O)c1cccc(C(F)(F)c3nnc(O)c4ccccc34)c1)C2 653799997 YXXLWOCQYWVSHE-HNNXBMFYSA-N 478.503 4.235 0 1 JIAF Cc1cccc(C(=O)Nc2cc(-c3ccccc3CN3CCOCC3)ccc2N2CCN(C)CC2)c1 653850697 PUNJNHYEIPSODV-UHFFFAOYSA-N 484.644 4.498 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 962701628 KKAHMOUASVPWBD-NZQKXSOJSA-N 467.459 4.045 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2ccc(Cl)nc2)(c2c(F)c(F)c(F)c(F)c2F)N1 962916178 XCFSIQGVLJPJAZ-LAJNKCICSA-N 472.772 4.460 0 1 JIAF C[C@]1(C[C@@H](c2ccccc2)[C@@H]2C(=O)Oc3ccc(O)cc3C2=O)NCCc2c(C(=O)O)cccc21 963130188 IPRPIMLGNGNAJR-YGZVCBRSSA-N 471.509 4.043 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 963177285 IJVBYKKJVUGWNE-PXAZEXFGSA-N 480.748 4.052 0 1 JIAF CC1=C[C@@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@H]2[C@H]1OC(=O)C1(C)CCCCC1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 1772586709 HFUSJJDLIQRQNC-BBLCWLHHSA-N 456.623 4.222 0 1 JIAF CC1(O)CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C1 1772650342 ZHLNACHCDGRZQD-UHFFFAOYSA-N 462.403 4.005 0 1 JIAF O[C@](Cn1cncn1)(Cn1cnc(SCc2ccc(Cl)cc2Cl)n1)c1ccc(F)cc1F 1857595858 GRYLZFASBATNPQ-HXUWFJFHSA-N 497.358 4.335 0 1 JIAF COc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n2)c(OC)c1 1857647617 CUCSXQCVIUDKLI-UHFFFAOYSA-N 481.534 4.310 0 1 JIAF Cc1cccc(C)c1N[C@@H]1CCN([C@H]2C(F)=Cc3c4n(cc(C(=O)O)c3=O)-c3ccccc3O[C@H]42)C1 1911571085 LFBAYZMORGNDCW-LMXXEPQWSA-N 487.531 4.465 0 1 JIAF CCO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](OC(=O)c5ccccc5)[C@H](C)C[C@@]4(O)C(=O)[C@]13C)C2(C)C 2356434602 XSRBDRDDYZWSTJ-PLJSPRGQSA-N 484.633 4.026 0 1 JIAF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)[C@H](OC(=O)c1ccccc1)C[C@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1 2356566017 TVADLYMQFJGHHL-NYRIIMBRSA-N 452.547 4.034 0 1 JIAF C[C@@]12CC[C@@]3(C1)[C@H](CC2=O)C[C@H](OC(=O)c1ccccc1)[C@@H]1[C@@H](C(=O)OCO)CCC[C@]13C 2356788231 WSLHFAUPSLDMLT-GDOYKOBLSA-N 454.563 4.297 0 1 JIAF COc1ccccc1[C@@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O 8680270 KPAQUKFYZZPXPH-ILBGXUMGSA-N 455.514 4.359 0 3 JIAF aggregator COc1ccc(OC)c(S(=O)(=O)N2[C@H](c3nc4c(OC(C)C)cccc4[nH]3)[C@H]3CC[C@@H]2C3)c1 206017138 RYUQHYZCQPNOEP-PXAQALGRSA-N 471.579 4.282 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4154391 KBBXQRNEVQLDNN-ILBGXUMGSA-N 464.518 4.146 0 1 JIAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4205237 SHMZPWRNOUNQGF-OPURJYLOSA-N 482.781 4.400 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 4528328 YMSXJAWNCSYOAI-GOTSBHOMSA-N 461.562 4.366 0 1 JIAF COc1cc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)[C@H]2C(=O)CCCC2=N3)cc(OC)c1OC 6498174 VQPDNSUKBYQROH-FGZHOGPDSA-N 492.532 4.033 0 1 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)Cc2ccccc2)[C@H]1C5 13517833 KZCZLNDSDZJRFZ-CTZUUEIXSA-N 491.591 4.159 0 1 JIAF CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3I)CC2)cc1 13553805 MNBBBZGMEAXPKC-UHFFFAOYSA-N 450.324 4.164 0 1 JIAF COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc4c(c3)CCC4)C1)CC2 13558962 NTSNRUBLUKAOBI-QHCPKHFHSA-N 464.606 4.124 0 1 JIAF Cc1ccc(-c2cc3nc(O)n(CCCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1 13641906 LJPDJPUNQXXBAB-UHFFFAOYSA-N 477.996 4.271 0 1 JIAF O=C(O)C[C@H]1Nc2cc(CCCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O 13782908 QEAOZWGCEHCEMH-AREMUKBSSA-N 463.622 4.239 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2 26007774 VFXVPEFNCAQRIE-ACGFPAPVSA-N 491.556 4.170 0 1 JIAF COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCCN(C)C)cc2NC3=O)ccc1O 38909738 VWACUNWBMWWMPJ-UHFFFAOYSA-N 460.534 4.059 0 1 JIAF O=C(O)C[C@H](c1cccnc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O 40900172 IZJKOCVIGXNCTL-JOCHJYFZSA-N 483.528 4.254 0 1 JIAF O=C(C=C1CCN(C(=O)c2cccc(O)c2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 43009252 YOHNUIZUGOQKIN-AREMUKBSSA-N 487.575 4.238 0 1 JIAF COc1ccc(Nc2nccc(N3CC[C@@H](NC(=O)[C@H](C)c4ccc(Cl)cc4)C3)n2)cc1 45187530 AWHUSUBHSSDULE-OXQOHEQNSA-N 451.958 4.381 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1cccc(-c2cccc(CNCCc3cccs3)c2)c1 45229225 VPXXTEQBCQRVOZ-UHFFFAOYSA-N 469.676 4.122 0 1 JIAF Brc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12 64549079 APVMAJSIGWMSRO-UHFFFAOYSA-N 451.328 4.134 0 1 JIAF Cc1ccc([C@H]2c3c4c(c(-c5ccccc5)n3-c3ccccc3N2N=O)c(=O)n(C)c(=O)n4C)o1 72140868 NCYBVCIDTOWOQC-QFIPXVFZSA-N 467.485 4.187 0 1 JIAF COc1cc2nc(NCCCN(C)c3ccccc3)nc(NC[C@@H]3CCCO3)c2cc1OC 82125033 BXNQGQFPDLSEQE-IBGZPJMESA-N 451.571 4.176 0 1 JIAF O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)c1 82156250 KEPSLZQTCUYSFZ-UHFFFAOYSA-N 473.302 4.186 0 1 JIAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184917 CTGPTDJQXRHKBI-UHFFFAOYSA-N 451.914 4.192 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82192893 VBJXSIWBUKBTFH-NQIIRXRSSA-N 474.985 4.073 0 1 JIAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(CC5CCOCC5)CCCCN4[C@H]3CO)cc2)cc1 95875087 FGZZTGXCUNFRPX-OZNIXHKMSA-N 450.623 4.013 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@H](CO)N3)cc1 95878337 QWGSWNIXPCAJOK-CHZKFRDHSA-N 458.514 4.081 0 1 JIAF C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2cccc(Br)c2)cc1Cl)C(F)(F)F 98208238 NPCYFKFOPWAEFV-OAHLLOKOSA-N 486.693 4.187 0 1 JIAF in-vitro Cc1cn(-c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)n[nH]5)ccc4C)c3n2)cn1 148375611 RPRJVCIVGSMXST-UHFFFAOYSA-N 482.552 4.239 0 1 JIAF CC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCc1ccccc1N1C(=O)C=CC1=O)CC3 169346327 ATSCIUXJSJOGNH-FHFHAPQWSA-N 484.596 4.342 0 1 JIAF COCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216203038 AADZPNRBAZVGNN-UHFFFAOYSA-N 465.587 4.004 0 1 JIAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CCC3=C4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 255207548 DRPDWXHSTXAORU-CGBJRMFMSA-N 452.591 4.493 0 1 JIAF C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(CO)[C@H](O)[C@H](O)[C@@]3(C)CC[C@]21C 257549103 TVXOVTFPCNWYNK-ZUORDHTMSA-N 490.725 4.055 0 1 JIAF O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O)c1ccccc1 473134802 CYRBABHOAKXQOK-VWLOTQADSA-N 463.578 4.142 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)N(C)C)cc3[nH]2)C[C@H](C)O1 586968148 KRAZJVZAYLAZOL-HOTGVXAUSA-N 476.606 4.114 0 1 JIAF Clc1ccc(-n2cc(-c3nc4c(Br)cnc(Br)c4[nH]3)nn2)cc1 587076023 OBLMBAXTEBQANT-UHFFFAOYSA-N 454.513 4.384 0 1 JIAF O=S(=O)(c1ccc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c2c1)N1CCOCC1 587126244 WAPDTPFKXWVUGQ-BAQGIRSFSA-N 469.510 4.366 0 1 JIAF Ic1cccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587188426 SGWPNNZWXIBGKR-UHFFFAOYSA-N 486.054 4.087 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCO)cc2[nH]1)OCc1ccccc1 587204759 SWVPDIXTMVTKHK-XMMPIXPASA-N 473.529 4.199 0 1 JIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587226185 WOAKZFOKXRZLLB-SNVBAGLBSA-N 458.234 4.308 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337690 MIQOULAWUOQIJK-VLZNGSAZSA-N 469.509 4.427 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccccc1[S@](=O)c1cc(OC)ccc1OC)[C@@H](C2)C3=O 587450292 SNGVVGXUIRIXGN-JHILVTAESA-N 450.512 4.368 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598808 VJWCXOSWKHJHHT-HOFKKMOUSA-N 460.482 4.388 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)cc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587804823 BZLYVVATJNUSJS-MCMMXHMISA-N 466.347 4.336 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)n1cc(Br)c(C)n1 587866395 BRIXBEGRZTVEJM-JTQLQIEISA-N 458.238 4.141 0 1 JIAF O=C1Nc2nc(Oc3ccccc3)nc(On3nnc4ccccc43)c2C[C@H]1c1ccc(F)cc1 653714981 NYCYGVHSGVQEIH-SFHVURJKSA-N 468.448 4.273 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2ccncc2)c1C 653755701 VUDNJQOTYARQPY-JWGURIENSA-N 457.578 4.258 0 1 JIAF Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962711106 SCODHYPVRNLBIT-QKKBWIMNSA-N 455.404 4.259 0 1 JIAF CC(=O)Oc1ccc([C@]2(c3ccc(Cl)nc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962969517 FRQXEOVFTQLFOY-FDDCHVKYSA-N 493.293 4.483 0 1 JIAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccncc1 1772581280 WOGPTGWOXCXCFM-UHFFFAOYSA-N 453.612 4.374 0 1 JIAF CN(C)c1ccc(-c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)cc1 1857543836 YIVJOSUQGWFTEX-UHFFFAOYSA-N 468.509 4.423 0 1 JIAF COc1cc2oc(-c3cccc(C(=O)Nc4ccc5c(c4)OCO5)c3)cc(=O)c2c(OC)c1OC 1857559070 FTQCQSLKVMKGLJ-UHFFFAOYSA-N 475.453 4.467 0 1 JIAF CN(CCNC/C=C/c1ccc(-c2cccnc2)cc1)S(=O)(=O)c1cccc2cnccc12 1857571341 QYOPLZXGLPBEOR-HWKANZROSA-N 458.587 4.220 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356574413 ZHIOPWBNNOBQTM-KLGXQHAHSA-N 481.699 4.491 0 1 JIAF CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 760166 FIRJVFWGVVSBLK-UNMCSNQZSA-N 451.567 4.039 0 1 JIAF CCO[C@@H]1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O 3831570 ULLNJSBQMBKOJH-MJXUZWQSSA-N 478.585 4.496 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)c1 4077715 AJXZWFANOOHUAE-AOYPEHQESA-N 458.562 4.142 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCCN1CCCC1=O 4153451 PZDYRPQPNFXLNZ-IXCJQBJRSA-N 485.584 4.459 0 1 JIAF O=S(=O)(NCCN1CCC(CN[C@H]2CCCc3ccccc3C2)CC1)c1cccc2ccccc12 13439455 KHBMCOXJYSUWKL-MHZLTWQESA-N 491.701 4.367 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCc4c(F)cccc43)C(F)(F)F)cc12 13977587 MDYXACRXKZSUBD-DMZKTXOQSA-N 464.415 4.378 0 1 JIAF Cc1cc(O)c2c(c1)[C@@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cccc(O)c1C2=O 14636455 AGYHUJLPTURBHW-ZEQRLZLVSA-N 494.499 4.363 0 1 JIAF endogenous,in-man CCCCOCCCN1CC(=O)N2[C@@H](c3cccc(C)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771562 PQCSDZNPLXXHRQ-SQHAQQRYSA-N 459.590 4.368 0 1 JIAF biogenic CCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951748 LQXIQYJEMNHPCH-UHFFFAOYSA-N 454.433 4.017 0 1 JIAF CC(=O)N1[C@@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)C[C@H]1CC2 28979876 PJXKTIHQTMUAES-LEWJYISDSA-N 468.495 4.140 0 1 JIAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(S(=O)(=O)c3ccccc3)c2c1 34826016 VSYFUOBRYKWBRK-UHFFFAOYSA-N 481.526 4.144 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(F)nc3)cc2)CC1 35242332 XWRCSVSWZWMHPY-UHFFFAOYSA-N 462.569 4.229 0 1 JIAF Cc1ccc2c3c1c1c(n3CCC2)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 40847738 JFLCCYSKKSFPTN-RYCXQYRLSA-N 468.597 4.301 0 1 JIAF COc1cc2c(cc1NS(C)(=O)=O)CCC[C@@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 40914715 ZZWURKKCOBTTRB-FQEVSTJZSA-N 475.680 4.406 0 1 JIAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)C1 82126726 TZTPLAHWTLRGTJ-HXUWFJFHSA-N 477.609 4.344 0 1 JIAF O=C(CC[n+]1ccccc1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1 84604585 YGXYWXUZHFBMHN-UHFFFAOYSA-O 457.941 4.311 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CCN(CC2CC2)CC1 95666086 CKQKWKSJYPASDF-JOCHJYFZSA-N 493.608 4.106 0 1 JIAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@H]1CO 95676856 HUTGYGSTODGUGG-VABKMULXSA-N 478.549 4.017 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95687295 KMNVMWYFKSTSRQ-ISJBWFOZSA-N 481.637 4.431 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95833048 UEVJVAFABFCLJH-PNCHPQGNSA-N 493.570 4.124 0 1 JIAF C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cnn(C3CCNCC3)c2)c1)c1c(Cl)ccc(F)c1Cl 96258132 OEUUKPSMOJKRHX-GFCCVEGCSA-N 494.354 4.334 0 1 JIAF C[C@@H](N1CCc2nc(-c3ccsc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169334416 CEFGVQJOQXFFAE-JLCFBVMHSA-N 473.574 4.076 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2C[C@@H](c3ccc(F)cc3)C[C@@H]1Cc1[nH]ncc12 169344505 TXILJKJKOYLCFT-OHNRDTAOSA-N 466.460 4.197 0 1 JIAF CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(C(F)(F)F)c2)CC3)n1 169702321 SJEAZHPOTNAHGC-UHFFFAOYSA-N 496.541 4.087 0 1 JIAF CCC1(CC)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2cccc(F)c2O1 169704429 XGSGSIQVHHLJQF-LJQANCHMSA-N 467.538 4.218 0 1 JIAF C[C@@H](O)CNc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1 225144196 NSKXILPJBVJVDC-CQSZACIVSA-N 461.547 4.184 0 1 JIAF COc1cccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4Cc2ccccc2)c1 299829760 MHVDXFFQVIJLGK-UHFFFAOYSA-N 456.502 4.426 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(OC)cc(OC)c3[nH]2)c1 586931069 UGHCLFYWPNWWMB-UHFFFAOYSA-N 472.611 4.268 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Cl)c(F)cc3[nH]2)cc1 586953420 UFGRMZNRVYJIPI-SFHVURJKSA-N 482.965 4.208 0 1 JIAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5ccc(CO)cc5[nH]4)(C3)C1)C2 587087248 CGKPWPXZJNPFKK-XIOXLVNTSA-N 459.377 4.457 0 1 JIAF CCOC(=O)c1nocc1[C@]1(c2ccc(Br)cc2)CC(=O)c2cc(C)cc(N)c2O1 587374382 XNBWJNKSBPWMFP-JOCHJYFZSA-N 471.307 4.413 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Nc3ccc(CCO)cc3)c(=O)c3ccccc23)c(O)c1 587665492 RFNLQSQRURVERP-UHFFFAOYSA-N 472.545 4.230 0 1 JIAF Cc1ccc2c(c1Br)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587687578 VKRVKANAXWYQCX-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2ccnn2C)N1 587755516 AOVKWXWYERVTLV-RCDCFZSISA-N 481.410 4.281 0 1 JIAF CCOC(=O)C[C@]1(c2[nH]c(C)c(C(=O)OCC)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587790928 KHFNXGNMALEMNT-MYODQAERSA-N 495.389 4.441 0 1 JIAF COc1cc(CC(=O)O)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587809923 VTXAWKIMBUYQIE-FIKIJFGZSA-N 452.320 4.030 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 587863094 CLQPXLNFHUIBSU-UHFFFAOYSA-N 493.507 4.441 0 1 JIAF CN1CCN(Cc2ccccc2[C@@]2(c3cc(F)cc(F)c3)c3ccsc3CCN2C(N)=O)CC1 962698321 GTIUDJDSSRSDDO-SANMLTNESA-N 482.600 4.002 0 1 JIAF COc1cccc2cc3c(nc12)[C@]1(NCC3)C(=O)Nc2c(Br)cc(OC(F)(F)F)cc21 963049975 XKGDSEZLDVZLOU-FQEVSTJZSA-N 494.267 4.246 0 1 JIAF Cc1ccc([C@@]2(CC(=O)C(F)(F)F)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)o1 963139991 IXGQKTQDDHTJLP-BUXKBTBVSA-N 474.457 4.056 0 1 JIAF COc1cc2nc(C)nc(N[C@H](C)c3cccc(C4(O)COC4)c3)c2cc1C1CCN(C(C)=O)CC1 1857567105 YDOUMCWKKWOFSB-QGZVFWFLSA-N 490.604 4.064 0 1 JIAF CCCS[C@@H]1C[C@@H](c2ccc3c(c2)OCO3)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857567368 HGKVZLYXYWOLJN-XQBPLPMBSA-N 477.604 4.072 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N)c5F)CC4)cc3n2)cc1Cl 1857617998 DOTCUBPBCWQBBJ-UHFFFAOYSA-N 482.947 4.115 0 1 JIAF CCCSc1nc(N2CCN(Cc3ccccc3)CC2)c2ncc(=O)n(Cc3ccccc3)c2n1 1857655465 CBXWXLCHTJTTLU-UHFFFAOYSA-N 486.645 4.059 0 1 JIAF CC1=CC[C@@H]2[C@]3(C)[C@H](O)CC(=O)OC(C)(C)[C@@H]3CC[C@]2(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2 2356395691 TXWMHOWQHXLYRF-QYTDMXCUSA-N 456.579 4.406 0 1 JIAF CC(=O)OC[C@]12[C@H](OC(C)=O)CC[C@H](C)[C@@]13C[C@@H](C[C@H]2OC(=O)c1ccccc1)C(C)(C)O3 2356572336 XSWSSYWEAQFCIP-BCXPLXRBSA-N 458.551 4.081 0 1 JIAF COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(O[C@H](C)C(=O)NCCC(C)C)=CC1=C4C=CN3 2356872602 JODSOTCVFAYWJO-MRXNPFEDSA-N 488.564 4.126 0 1 JIAF Cc1ccc(C)c(OCCn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1 8685230 BWIYWPBAPWXOGJ-UHFFFAOYSA-N 458.562 4.219 0 3 JIAF CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1 13478684 DYAWCHJNHSCNNV-BKMJKUGQSA-N 496.995 4.122 0 3 JIAF Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 758544 UNOOQXFTVNXORD-ZCYQVOJMSA-N 492.616 4.391 0 1 JIAF CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)N3CCCCC3)ccc1O2 777662 IWJUSHCGNMXXKJ-VWLOTQADSA-N 461.606 4.307 0 1 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4045148 VRTTYLGRANZVDA-XGXIMLBESA-N 461.965 4.160 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 4052815 HAVHNORTNNUTDS-ZEQKJWHPSA-N 460.530 4.163 0 1 JIAF Cc1ccccc1Cc1nc2cccnc2n1C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1 12078079 UVBVOMAMFXCUHL-VWLOTQADSA-N 479.584 4.369 0 1 JIAF COc1ccc2c(c1)[C@@H](NC(=O)CCCCN1CCN(c3ccccc3OC)CC1)CCC2 13586520 RJYZMXKTUIJLHV-DEOSSOPVSA-N 451.611 4.190 0 1 JIAF O=c1c2c([nH]c3ccccc13)[C@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3cccnc3)cn1)C2 13612985 OZFGMEDIACSMLO-SANMLTNESA-N 459.509 4.425 0 1 JIAF CC(C)OCCCNc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1 28526203 SCUVURVRWNDOGH-UHFFFAOYSA-N 489.016 4.085 0 1 JIAF CC(=O)N1C[C@H](O)C[C@@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 28528827 RNJWBAKLCQSABU-DNQXCXABSA-N 462.569 4.044 0 1 JIAF COc1cc(/C=C/C(=O)Oc2ccc(/C=C\C(=O)NCCc3ccc(O)cc3)cc2OC)ccc1O 33816927 XTBGPZOHAWGAEB-MFUUIURDSA-N 489.524 4.106 0 1 JIAF O=C(O)C[C@@H](c1cccnc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O 40900169 IZJKOCVIGXNCTL-QFIPXVFZSA-N 483.528 4.254 0 1 JIAF CN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1ccc(Cl)cc1)C(c1ccccc1)=NN2c1ccccc1 72116961 DJHLSKUZOWMYBW-NRFANRHFSA-N 472.932 4.137 0 1 JIAF O=C(Nc1ccccc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72178841 OFSGZMLVVWEIEL-PUHATCMVSA-N 472.570 4.452 0 1 JIAF COc1c(O)c(CCc2ccccc2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO 85632983 QMMJZVQSVMIGBL-UHFFFAOYSA-N 462.498 4.426 0 1 JIAF biogenic,in-vitro Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl 95583397 HPWDBVWPGOXDFD-UHFFFAOYSA-N 477.880 4.402 0 1 JIAF CCN(CC)C(=O)CN[C@@H]1CC2(N3CCN(C)CC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 96921608 HGKAGGIQWWCLQU-ABQAWVCCSA-N 488.720 4.181 0 1 JIAF CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[CH]C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 100060180 REQYIPCNJGLJSE-FSKXFZJASA-N 480.647 4.304 0 1 JIAF in-vitro CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3cc(=O)n(C(C)C)[nH]3)cc2F)CC1 103226305 PXNQTAQYMAQRAG-MHZLTWQESA-N 493.627 4.295 0 1 JIAF CCc1nc(-c2ccc(Oc3ccc(CC[C@](N)(CO)COP(=O)(O)O)c(Cl)c3)cc2)co1 103301167 DSOHRDPNLXUUHP-QFIPXVFZSA-N 496.884 4.081 0 1 JIAF COc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)cc1Br 103930534 RRBAKRXARKHEFQ-HXUWFJFHSA-N 461.356 4.125 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114977232 HNOSPNJMFDPDBU-HSZRJFAPSA-N 463.043 4.357 0 1 JIAF CC(C)(C)n1c(-c2ccccc2C(=O)NC[C@H]2CCCO2)nc2cc(-c3cnc(N)nc3)ccc21 143907431 XAUVXAPFCVJCMJ-LJQANCHMSA-N 470.577 4.406 0 1 JIAF NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148355318 BRVMYSWVKLUXLG-SFHVURJKSA-N 493.467 4.012 0 1 JIAF CC(C)OC(=O)[C@H]1[C@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@H]1N2CCCF 169983101 YHZWOGFAVDUPFY-RQRFPZIASA-N 496.255 4.480 0 1 JIAF [C-]#[N+]c1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(CC(F)(F)F)C2=O)C2(CCC(OC)CC2)C3)c1 201241906 FFVLBEOQKDTICS-WVSXHZKHSA-N 483.494 4.345 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccnc(Br)c3[nH]2)c1 586928953 OVUZGAOYCDFSSH-UHFFFAOYSA-N 492.443 4.408 0 1 JIAF Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc4)nc13)-c1ccccc1C2=O 587102341 OBAZXUSDULSDPX-OAHLLOKOSA-N 472.522 4.173 0 1 JIAF Fc1cc(Br)cnc1-c1nc2c(I)cnc(Cl)c2[nH]1 587155034 ISELIMICUAYCKQ-UHFFFAOYSA-N 453.440 4.180 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCN(C(=O)OC(C)(C)C)CC4)s1)[C@@H](C2)C3=O 587450288 INJUMUOECWUMGD-AOMKIAJQSA-N 456.564 4.303 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)[C@H](C(=O)OCC)C1)CC2=O 587490872 ZVUCVARJRDOXDW-IDISGSTGSA-N 481.545 4.413 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CN1CCOCC1)c1ccc(Br)cc1 587545497 MWGTVNAMBNLAGW-WIOPSUGQSA-N 496.357 4.344 0 1 JIAF Cc1ccc(OCc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cc1 587565889 WIMGXMCJCMEYHX-UHFFFAOYSA-N 469.589 4.450 0 1 JIAF O=C(Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21)NC1CC1 587576224 IDTYCPBDHZHOIA-IGKIAQTJSA-N 454.482 4.328 0 1 JIAF COc1ccc(Br)cc1[C@@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587681211 QVMPIMFRGMVTFP-YYSFKGJASA-N 473.136 4.222 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(OC)cc21 587765635 CQMFZXLEXZNHQS-IPQOISQHSA-N 461.331 4.183 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CO[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)N1 587769508 BIBSXXSUMBMQBN-OBVPDXSSSA-N 455.368 4.118 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@@H](C)C(=O)O 587795045 QDSOGQNRDLKASF-JGRMJRGVSA-N 452.320 4.462 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@@H](C)C(=O)O 587798425 ZZSLKBNADPBTHT-JGRMJRGVSA-N 452.320 4.462 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(Br)cc2)N1 587847683 GSUNWHJVKMKVFZ-BBATYDOGSA-N 491.220 4.173 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(N3CCC(O)CC3)nc2Cl)N1 587852035 JODIZPJFDNNCDO-PSLIRLAXSA-N 460.800 4.283 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c(N)ncnc4c3)ccn2)CC1 653721894 BNGGVCGQNQVLHL-LGVUCKNBSA-N 480.616 4.439 0 1 JIAF Clc1cc(Cl)c2c(c1)[C@@](CSc1nnnn1-c1ccccc1)(c1ccc[nH]1)NCC2 963118439 FXBIXZCKYCYWOK-NRFANRHFSA-N 457.390 4.479 0 1 JIAF CN1CCC2(CC1)C[C@]1(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)c1ccccc1O2 963178369 KSASTSBXSMFLQA-XXBNENTESA-N 480.914 4.448 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NCc1ccccn1)CC3 1772635142 SLYMLQUWVFVRAM-IBGZPJMESA-N 453.571 4.097 0 1 JIAF COc1ccc([C@@H](N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2nnnn2C2CCCCC2)cc1 1857543057 KIHRJPQMIZWDAB-BJKOFHAPSA-N 474.565 4.043 0 1 JIAF COCC(=O)N1CC=C(c2ccc3nc(C)[nH]c(=N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1 1857588704 VWAKMSSVHAKOCE-OAHLLOKOSA-N 499.537 4.396 0 1 JIAF CC(C)(F)CN1CCC(c2nc(COc3ccc(/C=C4\CC(=O)NC4=O)cc3)cs2)CC1 1857758791 LDKUQWHCGAKDCI-WOJGMQOQSA-N 457.571 4.080 0 1 JIAF Cn1nc(-c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c(Cl)c2)c2c(N)ncnc21 1857765917 GXMXCGUJSREOET-UHFFFAOYSA-N 460.847 4.466 0 1 JIAF O=C(COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)NC1CCN(C(=O)c2ccccc2)CC1 1857769183 PYTAXYJVQCARLC-UHFFFAOYSA-N 482.536 4.260 0 1 JIAF C[C@H](O)C(=O)C[C@]12CC[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]43C)[C@@H]1C[C@@H](C1=CC(=O)O[C@H]1O)O2 2356793857 HPHKJWGCODSHBS-VSTHKQBMSA-N 474.638 4.315 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@H](C)[C@H](O)CCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(CO)CC[C@H](O)C[C@]12O 2356806058 ZZWDFWPXFUBOGD-FLYSRRDFSA-N 494.713 4.068 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)cc1OC 770232 CSPNOPKYYDKRET-UKILVPOCSA-N 479.602 4.282 0 1 JIAF CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@H](CC(=O)O)CC3 3988029 YYVOCPXSWUYWAL-HNNXBMFYSA-N 459.951 4.454 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCc1ccccc1N 4081165 SNBXOZUYWVVBJM-RSXGOPAZSA-N 475.545 4.093 0 1 JIAF CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCOCC3)cnn2-c2cccc(Cl)c2)CC1 9227830 FUTCNPXUOPSWKZ-UHFFFAOYSA-N 474.989 4.113 0 1 JIAF CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1 13864354 OCBDDKFBRUAHEL-UHFFFAOYSA-N 455.576 4.414 0 1 JIAF C/C=C(\C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@H](C)[C@]1(C)O)OCO3 14692504 KIOQRWNZGHZFHB-HVHGMPRJSA-N 498.528 4.322 0 1 JIAF COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccc5ccccc5c4)c(=O)n2C3)cc1 25414756 YWUKQYCXDFAAOO-XXBNENTESA-N 486.593 4.485 0 1 JIAF biogenic O=C1CSc2ccc(C(=O)N[C@@H]3CCc4nn(-c5cccc6ccccc56)cc4C3)cc2N1 28817387 UDPUIKXRAJVWKT-LJQANCHMSA-N 454.555 4.357 0 1 JIAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(Cl)cc2)CC1 28824180 CTSJMFLSAKXODO-ZDXQCDESSA-N 473.036 4.129 0 1 JIAF O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)N[C@@H]1CCc2ccccc2[C@@H]1Cc1cccnc1 29399954 ZKNCAYYYRHDGGY-IZZNHLLZSA-N 495.627 4.231 0 1 JIAF COc1ccc(C(=O)Nc2ccc(C(=O)NN3C(=O)CS[C@H]3c3ccc(F)cc3)cc2)cc1 32037516 IODXSYGBPZEJES-DEOSSOPVSA-N 465.506 4.006 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@H](COc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)C1 35879891 RPYQUGXPMBMCEV-INIZCTEOSA-N 450.539 4.355 0 1 JIAF CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@]1(CCCCNC(=O)c1c[nH]cn1)c1ccccc1 36184684 RJXBZPLCHUDNKA-AREMUKBSSA-N 494.546 4.323 0 1 JIAF NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2 38454497 UXMULONNWBNGED-UHFFFAOYSA-N 479.874 4.316 0 1 JIAF NC(=S)N1N=C(c2ccccc2)C[C@@H]1c1ccc([C@H]2CC(c3ccccc3)=NN2C(N)=S)cc1 40872296 NNKTVTOSMHRGBR-DNQXCXABSA-N 484.654 4.476 0 1 JIAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)Oc1ccccc1 40872630 XHNGMLUDEOMEKL-UHFFFAOYSA-N 471.557 4.383 0 1 JIAF CCN(CC1CCN(CC2(O)CCOCC2)CC1)c1cc(C)nc(Nc2ccc(Cl)cc2)n1 45229085 WFZXCXYKJVLWCE-UHFFFAOYSA-N 474.049 4.262 0 1 JIAF O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CCC(CF)(CC1)CC2 73140797 PGQULZMDRBKKTE-UHFFFAOYSA-N 466.601 4.253 0 1 JIAF CC1(C)C=Cc2nc(CN(c3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2O1 73219615 MEZFKPBDAMJHTJ-UHFFFAOYSA-N 464.543 4.433 0 1 JIAF NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6cccnc56)n4n3)cc2)CC1 82158394 SMOLATMZTWOLFX-UHFFFAOYSA-N 477.572 4.353 0 1 JIAF COc1ccc(-c2nc(C(=O)NCc3ccccc3)c(CN)o2)c2ccc(C(F)(F)F)nc12 84604371 AQGWWMVNCIWILW-UHFFFAOYSA-N 456.424 4.306 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95702306 TYQSKLCUUHTQPV-XMERXJNXSA-N 477.580 4.240 0 1 JIAF Cc1nc2cccc(Cl)c2n1[C@H]1CCN(C(=O)OC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1 147332631 QNXYTBCTRYBYHZ-VYGXKVOLSA-N 456.974 4.062 0 1 JIAF CN(C[C@@H](O)C1CCCCC1)N1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1CCCCCCC(=O)O 169305834 VUPBKWGXIHBAAR-XZOQPEGZSA-N 473.614 4.033 0 1 JIAF O=C(NCc1ccc(F)cc1F)c1c(NCCCCc2ccccc2)c2cccnc2n(O)c1=O 169352009 NCKYWPCTPQKEGB-UHFFFAOYSA-N 478.499 4.277 0 1 JIAF C[C@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 169621716 MCVJTZAENNGXTM-HKGGRISXSA-N 450.660 4.475 0 1 JIAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(CO)c1 169695513 DZCFAKASKUVUQS-DHIUTWEWSA-N 463.555 4.414 0 1 JIAF CN(Cc1ccc(-c2ccc(C#N)cc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 198886462 BVXASZKTXKXBGS-AREMUKBSSA-N 459.500 4.115 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(OCc2ccccc2)C1 200251450 CXRRMLRMCACVGF-UHFFFAOYSA-N 473.554 4.077 0 1 JIAF Cc1cc(C)nc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1 225976511 VBRHOQZYDPVYSS-GFCCVEGCSA-N 450.852 4.106 0 1 JIAF Cc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 231379179 VDAVUMVOLPLENV-BPXKWBHBSA-N 497.546 4.296 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1 299888126 ZXJOAKDYKPYNAB-PFATUAPWSA-N 480.948 4.299 0 1 JIAF C[C@@H](N1Cc2cc(-c3ccc(F)cc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 473085929 YZTOOEAHLCYMNV-JBEBIEQOSA-N 484.503 4.356 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cccc12 586941221 GRCKWLWBJVPMAE-UHFFFAOYSA-N 499.465 4.310 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(C(=O)O)ccc5[nH]4)[nH]c23)cc1 586954009 XMIKHVOCELADAD-UHFFFAOYSA-N 462.487 4.219 0 1 JIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)C[C@@H](C)O1 586969521 LOKDIYXMSKOKQY-HUUCEWRRSA-N 474.590 4.297 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)c1cccc(Cl)c1 587070869 ICQASEMQLKAEKU-MRXNPFEDSA-N 451.932 4.272 0 1 JIAF Clc1ccc(-c2nnc(CCc3nc4cc(I)cnc4[nH]3)o2)cc1 587075144 DAHOAKXJJQKHSS-UHFFFAOYSA-N 451.655 4.051 0 1 JIAF N[C@H](N=O)c1ccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587204942 VNDWZYHKWLGGBI-ISKFKSNPSA-N 487.516 4.388 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2c(N)c(C(=O)O)cc(Br)c21 587371275 JVMJAZAFPQENDF-XMMPIXPASA-N 493.313 4.074 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3nc4ccccc4[nH]3)c(=O)c3ccccc23)c(O)c1 587667664 OVFJCWSFLXEHJX-UHFFFAOYSA-N 467.529 4.375 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)[C@@H](n3cncn3)[C@H](c3ccccc3)C2)N1 587761431 UHBCTAOVYLGCFS-DPVYHKBMSA-N 469.358 4.297 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2c1=O 587779429 SIHWMCQBPOWUCB-SFDCACGMSA-N 473.342 4.404 0 1 JIAF COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OC 653688544 OTLCOYKJPBKMES-NOZRDPDXSA-N 465.502 4.265 0 1 JIAF Cc1ccccc1[C@@]1(CN2CCOCC2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962633964 HMMVBPFXCDARBD-OFSOJUDTSA-N 453.630 4.318 0 1 JIAF COc1ccc([C@]2(c3cc(C)ccn3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c(OC)c1 962769329 RXXPPGYRHLDKSH-HYBUGGRVSA-N 456.464 4.345 0 1 JIAF COc1ccc([C@H]2Oc3c(ccc(OC)c3OC)[C@]3(NCCc4c3sc(C)c4C)C2=O)cc1 963032820 VMVSCGYQQVRBKD-RLWLMLJZSA-N 465.571 4.483 0 1 JIAF CC(=O)Oc1c(C)c(C)c(OC(C)=O)c(CC[C@@]2(C)NCCc3c(C(=O)O)cccc32)c1C 963122413 MXRNSNCIEQRIRN-AREMUKBSSA-N 453.535 4.154 0 1 JIAF CCOC(=O)c1nocc1[C@]1(c2ccc3ccccc3c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963224153 IGWHBJIKWFGKBJ-ABYGYWHVSA-N 493.519 4.444 0 1 JIAF O=C1CCCc2cc([C@]3(C(=O)O)NCCc4c3[nH]c3ccc(OCc5ccccc5)cc43)ccc2N1 963831859 KCTJZBFOJRGGPQ-LJAQVGFWSA-N 481.552 4.496 0 1 JIAF CCN(C)C(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772575670 OHBLCGZPAMOZGA-OAHLLOKOSA-N 473.574 4.426 0 1 JIAF COc1cc(/C=C/C(=O)N[C@H](NC(=S)NC2CCCCC2)C(C)(C)C)cc(OC)c1OC 1772653396 XDHTUUNHDJTLJW-CHHLAKQQSA-N 463.644 4.011 0 1 JIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2 1857592078 DDNFIPLVZXLVFM-UHFFFAOYSA-N 493.658 4.297 0 1 JIAF CN(C)CCOc1cc(-c2ncc(-c3ccccn3)o2)nc(-c2ncc(-c3ccccn3)o2)c1 1857651692 JRKHIXUJISAUEZ-UHFFFAOYSA-N 454.490 4.456 0 1 JIAF COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1OCc1ccccc1 1857656508 ZHGGGKATTVIRDT-UHFFFAOYSA-N 493.608 4.341 0 1 JIAF CC(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NC=Cc1c(CC=C(C)C)[nH]c2ccccc12)C(C)C)C(C)C 2356427908 QKRDCXNLINQVQN-UIOOFZCWSA-N 480.653 4.407 0 1 JIAF COC(=O)[C@@H]1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC[C@@H]1c1cc(OC)c(O)c(OC)c1 2356439483 SIGBUVLRAYETSQ-BCHFMIIMSA-N 492.524 4.322 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]23C(=O)O[C@@]4(CC[C@H]12)C[C@@H]1CCC(=O)C(C)(C)[C@H]1CC[C@@H]43 2356725779 TVLXUMGPBWMQKQ-IXMJXHROSA-N 490.681 4.029 0 1 JIAF COc1cc(CC[C@@H](O)C[C@@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OC)c1O 2356759396 MILCVWHBKXBNOO-IFMALSPDSA-N 490.593 4.088 0 1 JIAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)cc1OC 776882 UJQSIRMFMJFVDD-QRWLVFNGSA-N 454.523 4.171 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N 4201188 VBSBBWPNYPDRNJ-IJTCXXFASA-N 499.611 4.183 0 1 JIAF O=C(OCCCc1ccc(Br)cc1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 13441769 AHCURCFXSKPFMM-FQEVSTJZSA-N 466.397 4.168 0 1 JIAF NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc4ccccc4)cc32)cn1 13580951 IVAFIEQIVZYOAV-XMMPIXPASA-N 487.604 4.302 0 1 JIAF COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@](C)(CC[C@]4(O)C(C)(C)[C@@H](O)CC[C@@]24C)O3)cc1 14856135 GECAUTUYQKKNPV-PBSZENBHSA-N 454.563 4.337 0 1 JIAF biogenic O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 15955267 MEAPOSFJHQHLPZ-AJTFRIOCSA-N 499.954 4.435 0 1 JIAF biogenic O=C(CN1CCC(N2C(=O)OCc3ccc(F)cc32)CC1)Nc1ccc2c(c1)-c1ccccc1[C@H]2O 28115881 LXBHBVQRDUGJIK-HHHXNRCGSA-N 487.531 4.448 0 1 JIAF O=S(=O)(NN1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)[C@H]1O)c1ccccc1F 28569166 DSRXVQVWFFZPMF-JEMSNHSXSA-N 465.380 4.019 0 1 JIAF COc1cc(O)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1 40408719 RQXOBAMSPDGWSL-UHFFFAOYSA-N 454.534 4.239 0 1 JIAF CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(Cc6cccnc6)c5)cc43)sc2C(=O)N1 40976138 CUMZRJYMUMFVHW-UHFFFAOYSA-N 472.574 4.045 0 1 JIAF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3C[C@H](O)[C@@H](C(C)=O)[C@@H]4C(=O)O[C@H](C[C@@H]12)[C@]43C 42834090 VCWVASWFFYSLGB-QYBMFXCASA-N 474.638 4.316 0 1 JIAF CNC(=O)c1ccc([C@@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1 45317087 ZMIMAIBJSBVNHC-SJBKTWHCSA-N 489.494 4.495 0 1 JIAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(CCn2cccc2)c1 49089729 HMWNNRGLQQFFPN-MHZLTWQESA-N 454.574 4.244 0 1 JIAF CN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1 71334692 YUZQLVJYQUKDOW-OAHLLOKOSA-N 462.443 4.442 0 1 JIAF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2OCC)n1 82074523 DTSNCBWQZPKQOQ-OAQYLSRUSA-N 481.618 4.440 0 1 JIAF Cc1ccc(C)c(-n2[nH]c(C(=O)N[C@@H](CC(=O)O)c3ccc(-c4ccccc4)cc3)cc2=O)c1 95554900 MKEZUDZARMNNGH-QFIPXVFZSA-N 455.514 4.395 0 1 JIAF COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C(C)=O)c(O)c(CC=C(C)C)c1OC 95588281 WVPDRBVWCPPZIR-UHFFFAOYSA-N 458.507 4.339 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1ccccc1 95702317 UFTAWPWKUOWBOI-CUVVAGTFSA-N 477.580 4.240 0 1 JIAF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95874638 MQBPPPRPTBCWMV-ZNZIZOMTSA-N 460.553 4.344 0 1 JIAF COc1ccc2nc(NC(=O)CSc3nnc(-c4cc5ccccc5oc4=O)o3)sc2c1 103186148 VKVPXBSEBOSYPZ-UHFFFAOYSA-N 466.500 4.192 0 1 JIAF Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c2c1 113508202 ATZIGZLUVPCYNG-UHFFFAOYSA-N 463.412 4.460 0 1 JIAF CS(=O)(=O)NC(=O)c1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F 115475419 QXAKJFCLSAFNDS-UHFFFAOYSA-N 485.296 4.011 0 1 JIAF Cn1cc(-c2ccc3nc(Nc4ncccn4)c(Br)n3n2)c(-c2ccc(F)cc2)n1 220888119 LYEGHCDTRUBTOV-UHFFFAOYSA-N 465.290 4.232 0 1 JIAF C[C@@H]1CC=C2C(CO)(CO)CCC[C@]2(C)[C@H]1CC[C@H](CCO)COC(=O)/C=C/c1ccc(O)cc1 238752146 WKYXCYBYTMQMJO-KLFIFLPASA-N 486.649 4.471 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299875662 DGVHBGXKJJVKGL-MAODMQOUSA-N 482.394 4.339 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(O)c(OC)c1 299887373 YSYWNUWVTFQUCU-HHRMVHDGSA-N 469.534 4.340 0 1 JIAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(C)c(Cl)cc3[nH]2)cc1 586932976 HYXXLUNYKONZDL-UHFFFAOYSA-N 482.949 4.269 0 1 JIAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Sc4ccccc4)cc3[nH]2)[C@H](C)O)cc1 586939052 ZSWUJVDLTKEMGQ-OYHNWAKOSA-N 469.588 4.123 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccnc(Br)c4[nH]3)CC2)cc1 586955566 RDSBSFSFSHUZRG-UHFFFAOYSA-N 463.401 4.412 0 1 JIAF COc1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2n1 587088569 OZSTZOOYGGRZKS-DRUBFKJYSA-N 460.365 4.368 0 1 JIAF O=C1c2ccccc2-c2cc(-c3cn(-c4cccnc4Cl)c(=O)nc3O)nc3cccc1c23 587104299 RALYTSWUMLIGCI-UHFFFAOYSA-N 452.857 4.413 0 1 JIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2ccc(Br)nc2[nH]1 587167750 RESOWTLFJUTCMB-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF NC(=O)[C@@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587325249 XGUNOAGYUZCDSB-KNQAVFIVSA-N 456.267 4.034 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587677737 IPSVQQBNTHYMJM-APBUJDDRSA-N 468.164 4.413 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(C[C@@H](N)C(=O)O)cc2)N1 587745031 IZRPWQXFNHQLFP-SKTJCASZSA-N 483.381 4.369 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C(=O)N(C)C)cc2[nH]1 587786987 IXIRZNQUZODLRJ-UHFFFAOYSA-N 491.500 4.239 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1csc(N2CCOCC2)n1 587866805 KCYMJAXLKQFNPV-UHFFFAOYSA-N 466.485 4.144 0 1 JIAF NC(=S)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cc2ccccc2nc1N1CCOCC1 653721753 NTDLSLONHBZTPK-OAQYLSRUSA-N 496.434 4.229 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cnc(N(C)C)s1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963774137 FQHCGDQSKZKGBG-HSZRJFAPSA-N 490.585 4.065 0 1 JIAF O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(OC(F)F)cc1 1772589770 RTDKQGYWDLVPDB-WOJBJXKFSA-N 452.448 4.219 0 1 JIAF COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)[C@@H]1C[C@H]1c1nn[nH]n1 1772640125 XBTJJQLMGXOEIS-RTBURBONSA-N 458.497 4.430 0 1 JIAF CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)cnc1OC 1857647817 RBMVWGHPIOUAFU-UHFFFAOYSA-N 453.499 4.345 0 1 JIAF O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1 1857650337 XTHNKXHWYMMNTD-NRFANRHFSA-N 489.645 4.082 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C 2356329231 YNBSFMHIDVFUJB-YIBPBELOSA-N 492.741 4.442 0 1 JIAF CCOC[C@@H]1C(=O)[C@H](O)[C@H](C(C)=CC=C[C@H](C)C=CCC(C)C)[C@H](OC(C)=O)[C@H]1OCC 2356521143 LOEJJWVCTRZRSV-RUTYRFKISA-N 450.616 4.277 0 1 JIAF CC(=O)N1CCC[C@@H]2[C@H](C[C@@H]3CC[C@]4(O)[C@H]5C[C@@H]6[C@H](C[C@@H](C)C[C@@H]6C[C@@H]4N3)N(C)C5)C[C@@H](C)C[C@@H]21 2356597020 RUKJFUNEPHWKAK-FLKUSLTQSA-N 485.757 4.288 0 1 JIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@H]1OC(=O)C=CC(C)=C[C@H](CO)CCOC(C)=O 2356767011 LCDKUZKKOVUODK-MUCNAZSHSA-N 476.610 4.463 0 1 JIAF C[C@@H](OC1=CC2=C3C=CNc4c3n(c(=O)c3ccccc43)[C]2C=C1)C(=O)NC1CC(C)(C)NC(C)(C)C1 2356818528 SEFUSDKRKIEFEV-QGZVFWFLSA-N 497.619 4.372 0 1 JIAF O=C1NCN(c2ccccc2)C12CCN([C@H](CCc1ccccc1)c1nnnn1C1CCCCC1)CC2 72134072 BXOUEUFGJQBBDO-AREMUKBSSA-N 499.663 4.281 0 3 JIAF CC(=O)N1CCc2c1cccc2S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1 201468364 PDLQXXDUBPJCSU-IBGZPJMESA-N 498.432 4.234 0 3 JIAF Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(Cc3ncc[nH]3)C2=O)c1 3783513 MDZMEVFYQVYKPS-RUZDIDTESA-N 464.529 4.250 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4104607 RWHZGFGWFFVWSO-AHWVRZQESA-N 465.594 4.178 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCc1ccccc1N 4297296 OZPYWNPWQQUUPW-DHVHTPRLSA-N 463.622 4.335 0 1 JIAF COC(=O)C[C@@](O)(C(=O)OC)[C@@H](CCCCCCCCCCCCCCC(C)=O)C(=O)OC 14500180 JNQDVVBGWIOKAM-OFVILXPXSA-N 472.619 4.293 0 1 JIAF biogenic CC(=O)O[C@@H]1[C@H](Oc2c(C)cc3c(c2O)[C@H](C)CC[C@@H]3[C@H](C)CCC=C(C)C)OC[C@@H](O)[C@H]1O 14696713 PMIXPFOPJYZXRM-FNNBOCEFSA-N 476.610 4.453 0 1 JIAF biogenic CC(C)N(C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1)C(C)C 26171541 QZTHQSMXUIULBO-QFIPXVFZSA-N 452.555 4.254 0 1 JIAF NC(=O)c1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cc3)[nH]c2c1 34394323 KQWNAIXXEHWAEW-UHFFFAOYSA-N 461.330 4.436 0 1 JIAF OC[C@H]1C[C@]2(c3ccccc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 36126642 PLOFBQMQAHOQHM-DVNJHFJZSA-N 462.512 4.244 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82198436 TUMAXTSYXMYRBE-FBZDLLNOSA-N 494.632 4.123 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82199688 NPHWOEBZAVALKC-MOCODALISA-N 480.605 4.080 0 1 JIAF Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4ccccc4N(C)C)ncc3C)c[nH]2)c1 87613000 RNMHMMZGNFFBGC-HSZRJFAPSA-N 470.577 4.362 0 1 JIAF Cc1nc(C(C)(C)O)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1 95921431 ZRJMPUZTCOUGJH-CYBMUJFWSA-N 454.531 4.183 0 1 JIAF in-vitro CC(C)OCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1 96286468 ZDYLTUCWERCVRV-UHFFFAOYSA-N 451.498 4.181 0 1 JIAF Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 100281370 ISDUYGMMVFFVGB-WOJBJXKFSA-N 482.005 4.285 0 1 JIAF NC(=O)c1c(F)ccc(O[C@H](CO)c2nc(-c3ccc(Cl)cc3)c(Br)o2)c1F 103232906 XEHMZJXZTRXASU-GFCCVEGCSA-N 473.657 4.247 0 1 JIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(CN5CCCC5)cc4)c3)ncnc12 114347734 KOOZPNYTOCFUNJ-UHFFFAOYSA-N 480.572 4.189 0 1 JIAF C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccn1 117512736 HXYCWSRDMNSHFN-AWEZNQCLSA-N 455.440 4.305 0 1 JIAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CNC(=O)C(C)C)c2c1C 118829110 NZZCCWNDKUDYGP-GFCCVEGCSA-N 460.531 4.209 0 1 JIAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC(N2CCCC2)CC1 144204923 KIZOKWHQXWSIGO-UHFFFAOYSA-N 467.577 4.464 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc(OC)nc2)n2c1COCC2)c1ccccc1 146141109 WZNATJIXJLJMQG-DHIUTWEWSA-N 488.588 4.280 0 1 JIAF O=C1CC[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1 169707104 IZHVQMJJWBTMAW-CQSZACIVSA-N 462.403 4.042 0 1 JIAF CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]42)C=C3[C@@H](O)[C@@H]1O 220271961 KSGZCKSNTAJOJS-VSVSLIKBSA-N 472.629 4.349 0 1 JIAF O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5ccccc5F)cc34)CC2)o1 220804427 CCBLLNUPTSUBTL-UHFFFAOYSA-N 476.508 4.302 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261154828 PREQJRUOAUUEBV-CDXJDZJCSA-N 460.525 4.106 0 1 JIAF COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(OC)c4)cc3)ncn2)cc1 473247704 GCCKIESUDGMENQ-UHFFFAOYSA-N 497.555 4.064 0 1 JIAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(-n5cnnn5)cc4[nH]3)c(Cl)cc12 587078532 UYKUYQACQZZJJJ-GFCCVEGCSA-N 450.886 4.391 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccc(Br)nc2[nH]1 587107853 MVUXGBDWFWCVPR-GFCCVEGCSA-N 475.290 4.265 0 1 JIAF Oc1nc(S)nc2[nH]c(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)nc12 587153831 AJFGGAGZOWGOLI-UHFFFAOYSA-N 451.512 4.026 0 1 JIAF COC(=O)c1ccnc2[nH]c(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)nc12 587194459 UCXZKAAIFSKELE-UHFFFAOYSA-N 456.502 4.168 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587349160 YBCHRIMUDAWVRK-QTISVLPJSA-N 485.508 4.202 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@@H](OC(C)=O)[C@@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1 587408778 OGNGRNDACBPZTA-FTJBHMTQSA-N 465.502 4.357 0 1 JIAF COc1cc2c3c(c1)O[C@](C(=O)c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)[C@@H](C2)C3=O 587427381 DQCYOMBMOJRGRO-NEKDWFFYSA-N 456.542 4.353 0 1 JIAF O=C(O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(OCc2ccccc2)=CO1 587618884 VFOBIKVZOXPIEG-ATIYNZHBSA-N 458.422 4.150 0 1 JIAF CN(C)CCNC(=O)c1cccc(-c2nccc3[nH]nc(-c4cccc(OC(F)(F)F)c4)c23)c1 618004623 JAAJHRWQXGNJOH-UHFFFAOYSA-N 469.467 4.482 0 1 JIAF NC(=O)c1cc([C@]2(Cc3ccc(Cl)cc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c[nH]1 962693730 GIUYBYTWMBZMRC-KNQAVFIVSA-N 495.860 4.010 0 1 JIAF COc1ccc2c(c1)c([C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)cn2-c1ncccn1 962731886 UQAVCBSJTRTXHW-TZIWHRDSSA-N 452.436 4.164 0 1 JIAF COc1cc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc1OCC(=O)NC1CCCCC1 962773530 XBYSALJZRYPKQG-GBXCKJPGSA-N 490.522 4.258 0 1 JIAF O=C1Nc2ccccc2N/C1=C/[C@]1(c2cccs2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966263 LVHJPAIIOHHKAH-SNICFPICSA-N 487.915 4.470 0 1 JIAF COc1ccc2c(c1)[C@](c1ccc(F)cc1)(c1c[nH]c(C(=O)NCCCn3ccnc3)c1)N[C@H]1CC[C@@H]21 962995327 MUBUFPFWGIKDRI-MIUCGUHXSA-N 499.590 4.320 0 1 JIAF CCSc1ccc2c(c1)NC(=O)[C@@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189862 XIHCZYWVRKLWFG-QFBILLFUSA-N 456.873 4.265 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3nc(O)ccc32)N1C(=O)c1ccccc1 963420163 VJDKMKWXMMGGIP-WXVAWEFUSA-N 453.498 4.000 0 1 JIAF Nc1ncc([C@H]2CC[C@H](O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772626383 ZUVQNYOUJAZQOR-JPEVHGAISA-N 484.959 4.000 0 1 JIAF CCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 1772654982 RZKXCBQTHLPWRX-JTHBVZDNSA-N 476.602 4.397 0 1 JIAF Cn1ncc2c(Oc3ccc4c(c3)[nH]c(=Nc3cc(F)ccc3Br)n4C)ncnc21 1857635845 JKHHGDHTFDKMFB-UHFFFAOYSA-N 468.290 4.109 0 1 JIAF Cc1ccccc1N[C@@H]1CCN([C@@H]2C(F)=Cc3c4n(cc(C(=O)O)c3=O)-c3ccccc3O[C@H]42)C1 1911577745 BRIMTIRSLGLTHB-RCQUUQHHSA-N 473.504 4.157 0 1 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356321691 LCLNJSHWCYQRLT-REUGTDEESA-N 493.714 4.192 0 1 JIAF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@@]1(C)[C@@H](C)C(C)(C)O 2356545585 LKDIRCSWWFVTCD-JZBMVQSESA-N 492.741 4.132 0 1 JIAF CCc1nc2c(OC[C@@H]3COc4ccccc4O3)cccn2c1N(C)C(=O)c1cccc(OC)c1 61895385 UNCZARONEKENJF-FQEVSTJZSA-N 473.529 4.401 0 3 JIAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 765501 RSVKRWSSNLCMEV-HSZRJFAPSA-N 469.626 4.212 0 1 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841022 FLHDASBWEYQBRX-XXRFDWDESA-N 485.694 4.429 0 1 JIAF biogenic CCOC(=O)c1c(NC(=O)CSc2n[nH]c3c4cc(F)ccc4nc-3n2)sc(C(C)=O)c1C 8672011 RIVOMZMFCHUXFN-UHFFFAOYSA-N 487.538 4.077 0 1 JIAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1CCc1ccc(F)cc1 15956043 HNWQYSCMOQQDNP-SQHAQQRYSA-N 453.517 4.235 0 1 JIAF biogenic CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCc3ccccc3C2)[C@@H]1c1cn(C)c2ccccc12 20154168 NHPOPKUOHPQNHJ-VMPREFPWSA-N 492.623 4.263 0 1 JIAF CCCCOCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82069213 IJCZSCMDKNTMEV-QFIPXVFZSA-N 450.535 4.351 0 1 JIAF COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN)c1 84586531 RFGAKHZYGOSPPE-UHFFFAOYSA-N 462.984 4.068 0 1 JIAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3C(=O)c3ccccc3OC)n2)cc1 84689739 BLXBGGFWFCFTDM-HXUWFJFHSA-N 451.548 4.461 0 1 JIAF CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)o1)C(=O)O 84712395 HOQXUHNHVMJHKQ-SFHVURJKSA-N 456.886 4.478 0 1 JIAF O=C1[C@@H](Oc2ccccc2)[C@@H](c2ccccc2)N1CCn1cnc2c(NCc3ccccc3)ncnc21 84725041 SOUCSIZQUVLEGO-FTJBHMTQSA-N 490.567 4.470 0 1 JIAF Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O 88345744 QMTNQTYZKQMCGI-UHFFFAOYSA-N 474.524 4.442 0 1 JIAF CC[C@@H](Oc1nc(-c2ccc(OC3CCOCC3)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1 141913531 LHWABEKIGAQXKZ-WZONZLPQSA-N 477.561 4.157 0 1 JIAF N#Cc1nc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2)c(O)c2ccc(Oc3ccccc3)cc12 146706976 LRKHSAOMPJQUKY-GOSISDBHSA-N 467.481 4.420 0 1 JIAF COc1ccc(CCNC(=O)c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)cc1OC 165965387 IWAHXUVKAIZLKU-UHFFFAOYSA-N 463.509 4.363 0 1 JIAF O=c1ccoc2ccc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)cc12 169703925 ALLWXODYADITOP-UHFFFAOYSA-N 486.406 4.424 0 1 JIAF O=C1CC[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1 169707109 PLSULCDYOHUQFT-CQSZACIVSA-N 462.403 4.042 0 1 JIAF CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@@H]3CC[C@H](C2)N3CCCN2CCCCC2)cc2ccccc21 169729089 FWPLUVHDRWZXEC-JOZNFPNDSA-N 464.654 4.184 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@@]45CCCN(C)C5)cc2OCC3)n(C(C)C)n1 204420213 BEPHFNMMVHDLQJ-AREMUKBSSA-N 461.614 4.155 0 1 JIAF CCOc1cc(/C=C/c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc(Br)c1OC 586978371 PXWRZHODNPVGBF-MDZDMXLPSA-N 480.384 4.153 0 1 JIAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(Cl)ncc(I)c2[nH]1 587038789 LZOJANMGIROLRP-UHFFFAOYSA-N 478.703 4.081 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2c1 587084789 IBJVHOYTPMXWBT-UHFFFAOYSA-N 498.996 4.200 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc(F)c(N)c(F)c5)[nH]c4c3)cc2)CC1 587134284 FEKDQMFUFZTQCC-UHFFFAOYSA-N 490.558 4.133 0 1 JIAF Ic1ccc(-c2nc3cc4cn[nH]c4cc3[nH]2)cc1I 587178761 KYHAKOGYWKEHRR-UHFFFAOYSA-N 486.054 4.315 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H](C(=O)OCC)CN(Cc2ccccc2)CC1(F)F 587465005 DWRWGCIMUYHJLU-CPJSRVTESA-N 473.516 4.379 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1C)CC2=O 587479501 ZQQIOUCGKIOPID-VGOFRKELSA-N 457.571 4.104 0 1 JIAF C[C@]1([C@H]2CN(C(=O)OCc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581182 GOVAPHDLPCKWDN-QSEAXJEQSA-N 475.497 4.150 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Oc2ccccc2)cc1)C(O)O 587609267 NZYHRCMUERGVQG-KCWPFWIISA-N 456.450 4.352 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CSc3nc(C)cc(C)n3)c(=O)c3ccccc23)c(O)c1 587669904 LQILVOSKLFOJRP-UHFFFAOYSA-N 489.601 4.455 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(c3ccc(Cl)cc3)N=C2C(=O)O)N1 587699664 RHRRUSDZWHUJPQ-GIPWTMENSA-N 464.722 4.446 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587728014 QIOXDLRRYMMOCD-QKVFXAPYSA-N 452.295 4.027 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587798502 YKKDYSZLXKRPGU-GTJPDFRWSA-N 452.320 4.464 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)NCc2ccco2)cn1 587864009 VTNLNSDKRMKEET-UHFFFAOYSA-N 478.452 4.033 0 1 JIAF O=C([C@H]1Cc2ccccc2[C@@](CC2OCCO2)(c2ccc(Br)cc2)N1)C(F)(F)F 962730499 NSDFHHFKLIVMDE-YLJYHZDGSA-N 470.285 4.101 0 1 JIAF CCOC(=O)CCCC[C@]1(c2ccc(Cl)cc2OC)N[C@H](C(=O)O)Cc2cc(F)ccc21 962896168 KNKPNYKKYKGMEP-RDPSFJRHSA-N 463.933 4.454 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12CCC1(CCCC1)C[C@H]2N 963066340 OIOZWMMBRXHIPW-WENLUUPESA-N 497.636 4.432 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](c2c(OCC(=O)O)ccc3ccccc23)c2scnc2C[C@@H]1C(=O)O 963140151 JFSFCFAUYSXPBM-UZLBHIALSA-N 484.530 4.096 0 1 JIAF O=C1Nc2ccccc2N/C1=C\[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963231472 MRESEZISOKWHGB-FCTXQUSZSA-N 462.509 4.025 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@H]3c3cnc([C@@H](C)O)s3)nc(Cl)nc21 963929013 QYSWLZQPTSZMNH-XIKOKIGWSA-N 470.986 4.428 0 1 JIAF CN1CC[C@@H](N(C)C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1=O 1772597679 APIKVZZYNPOVQU-MRXNPFEDSA-N 458.440 4.134 0 1 JIAF CN1Cc2c(C3=CCN(C4CC(C(=O)O)C4)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21 1772636291 QWJHTTIJLJKUFW-UHFFFAOYSA-N 450.489 4.410 0 1 JIAF O=C(O)C[C@H](Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Cl)cc1 1857567649 KAMSHMVKMNHYHX-FQEVSTJZSA-N 453.930 4.133 0 1 JIAF COc1cccc(C2=NN[C@@H]3C(=O)N(CCc4c[nH]c5ccccc45)[C@H](c4cccc(F)c4)[C@@H]23)c1 1857613867 IWTAWIHCKXTYMC-DOEKTCAHSA-N 468.532 4.434 0 1 JIAF COc1ccc2[nH]c(-c3nn4c(COc5ccnc6cc(OC)ccc56)nnc4s3)cc2c1 1857651909 WSRDBVCUKDRVRY-UHFFFAOYSA-N 458.503 4.479 0 1 JIAF Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61907109 PBEQSTYLWILBKU-MHZLTWQESA-N 476.598 4.013 0 3 JIAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@@H](CC(=O)NCc2ccco2)C1 61923433 YBKVDOJZUHEONU-OAQYLSRUSA-N 455.599 4.167 0 3 JIAF O=C([C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F)N1CCOCC1 768681 NVQCGJCSKRWVSE-HKUYNNGSSA-N 467.722 4.192 0 1 JIAF COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1 776193 LWBAEQVRHHMEKB-MHECFPHRSA-N 467.610 4.026 0 1 JIAF C[C@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)CC1(Cl)Cl 13443136 DENJKKSMSFMNIL-WMZHIEFXSA-N 486.355 4.183 0 1 JIAF CC[C@@H](c1cccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1)c1c(O)oc2ccccc2c1=O 13743244 JGRSJBBNTUWACG-SWHJIRTISA-N 455.510 4.429 0 1 JIAF CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1 22794841 JHMBUEWQJDGKGS-UHFFFAOYSA-N 479.588 4.282 0 1 JIAF in-vivo CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O 26378034 HQQWJMHWSCQSQO-ILBGXUMGSA-N 498.583 4.054 0 1 JIAF N=C(N)SCCCOc1oc(=O)c2cc(NC(=O)NCc3ccccc3)ccc2c1Cl 28757412 UTWPEAPVKDACBE-UHFFFAOYSA-N 460.943 4.164 0 1 JIAF O=C(N[C@@H](C(=O)N1CCC(CN2CCCCC2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 28957263 PHOAARYMDOIQBY-AREMUKBSSA-N 458.606 4.364 0 1 JIAF CCCCCN1C[C@@H]2N(C(=O)OCCc3ccc(O)cc3)CCCN2[C@@H](CCc2ccccc2)C1=O 34001236 YUTVQTHKZJPHKV-SVBPBHIXSA-N 493.648 4.439 0 1 JIAF investigational CCC(=O)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C)CC2)c(C(=O)c2ccccc2)c1 45348497 BTWIQQGVXBEERP-HHHXNRCGSA-N 484.600 4.193 0 1 JIAF COC(=O)c1c(C)cccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66079340 GOZJSUZKOCSYSN-UHFFFAOYSA-N 460.438 4.245 0 1 JIAF CCN(Cc1cc(-c2ncc(OC)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1 66111978 XBEGSMBAOUVMHZ-UHFFFAOYSA-N 475.545 4.213 0 1 JIAF COc1cccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(-c3ccc(C)cc3)n2)c1OC 82068958 YGLDEDHQQQCHMM-QHCPKHFHSA-N 499.567 4.325 0 1 JIAF O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2)c1 82154377 XOUHTFHLCHSXCX-UHFFFAOYSA-N 473.302 4.186 0 1 JIAF COc1cc(Nc2nccc(N3CCC[C@H](C(=O)N[C@H](C)c4ccccc4)C3)n2)cc(OC)c1OC 84619633 QFQACCUHQHRHKF-QUCCMNQESA-N 491.592 4.340 0 1 JIAF CN(Cc1cccc(NS(C)(=O)=O)c1)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O 84729092 ZWMTVCUEGCIPFL-UHFFFAOYSA-N 498.992 4.156 0 1 JIAF Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2csnn2)cc1Cl 95582311 YXBSXIBNWIFSSX-UHFFFAOYSA-N 483.909 4.463 0 1 JIAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F 95585751 QNYCBEOUPXSGPG-UHFFFAOYSA-N 469.882 4.453 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)[C@@H]1CC[C@H](C2)N1 113221149 AQXAZJWIECLKLQ-UZLBHIALSA-N 464.928 4.445 0 1 JIAF COc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c2c1 113509448 SRMZOPUXPACFMD-UHFFFAOYSA-N 479.411 4.160 0 1 JIAF C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O)C(=O)O 118924930 CNWPIIOQKZNXBB-DYGXNTOZSA-N 450.660 4.475 0 1 JIAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(C#N)c4)ncnc3cc2OC)CC1 141044033 LITYARBIOLCQAZ-UHFFFAOYSA-N 463.925 4.463 0 1 JIAF Cc1nccn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1 167974497 QQCPCUKIYGQDOW-UHFFFAOYSA-N 479.584 4.351 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 169295392 QLBBWWUOSBXYAX-MUJROARDSA-N 495.667 4.227 0 1 JIAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(CO)c1 169695512 DZCFAKASKUVUQS-GOTSBHOMSA-N 463.555 4.414 0 1 JIAF Cc1ccc(F)cc1[C@H]1CCc2cc(Oc3ncc(C(=O)NCCN4CCNC4=O)s3)ccc2O1 169710734 YYLJFTHPNOBRPH-OAQYLSRUSA-N 496.564 4.204 0 1 JIAF CN(C)C(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@H](CCO)CNC3=O)cc1 207203875 OPRSJJZSXUUJLS-GOSISDBHSA-N 487.478 4.089 0 1 JIAF CCCn1cc(-c2cccc(Cc3c4c(nn3C)CCc3cnc(Nc5ccn(C)n5)nc3-4)c2)cn1 224947245 NXJDOMZWUPMZFE-UHFFFAOYSA-N 479.592 4.317 0 1 JIAF COc1cc2nc(C)n(-c3ccccc3Cn3cc(-c4ccc(C)cc4)nn3)c(=O)c2cc1OC 299867863 YYFBKLXTLADWSM-UHFFFAOYSA-N 467.529 4.327 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nc(C)c(Br)cc4[nH]3)cc2)cc1 586943660 CXJIAIYOKFQEJE-UHFFFAOYSA-N 499.390 4.377 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(OCCN(C)C)cc3[nH]2)c1 587049573 RCQXAEMLQIYYFS-UHFFFAOYSA-N 471.989 4.467 0 1 JIAF C[C@]1(CSc2nnnn2-c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369560 KMTKQHXWXYLVBY-XUZZJYLKSA-N 462.506 4.417 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1cn(CC(N)=O)c3ccc(Br)cc13)CC2=O 587460199 RYLBBWMNAMGGAC-HXUWFJFHSA-N 457.324 4.254 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(-c2cccc(F)c2)nn2cc[nH]c(=O)c12 587572642 SYJQRHVHKOHODY-NLFFAJNJSA-N 469.428 4.237 0 1 JIAF Cc1nn(CC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(C)c1Br 587657552 XLPZQLUTKBYBGN-UHFFFAOYSA-N 455.287 4.119 0 1 JIAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587707307 SXAWVOMIWVNXGO-YPMLDQLKSA-N 462.285 4.412 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=C(c3ccccc3)N(C)c3ncnn3C2)N1 587793114 JTEKJWDYDASDLZ-ZUOKHONESA-N 454.347 4.316 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)OC=C2OCc2ccccc2)N1 587830343 DWVZDIBUYUAPKM-DMZKTXOQSA-N 460.299 4.375 0 1 JIAF COc1ccc(CN2CC[C@]3(CC2=O)c2ccccc2C[C@@H]2CN(c4ccccc4)CCN23)cc1 962632111 GMFSUWBZJDCMNV-VIZCGCQYSA-N 467.613 4.460 0 1 JIAF CCOC(=O)[C@@]1(c2ccc(Br)s2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962641467 SHRMCLAYMKOABR-ODXCJYRJSA-N 454.386 4.211 0 1 JIAF Cc1ccccc1[C@@]1(c2c[nH]c(C(=O)NCc3cccs3)c2)NCCc2c(C(=O)O)cccc21 963119321 DJUVIFSNSCGKGF-HHHXNRCGSA-N 471.582 4.450 0 1 JIAF O=C(O)c1cccc2c1CCN[C@@]2(c1cccc(CN2CCC2)c1)c1cc(F)c(F)c(F)c1 963127563 YCNROKVRXPSGAN-SANMLTNESA-N 452.476 4.445 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cccn1CC(=O)c1ccccc1 963144741 MDPDSCNIJFPCIM-ICSRJNTNSA-N 467.547 4.163 0 1 JIAF COc1ccc([C@]2(c3c[nH]c(C(=O)NCc4ccco4)c3)NCC(C)(C)c3cc4c(cc32)OCO4)cc1 963392292 ZJOJQLXYGCZTDR-GDLZYMKVSA-N 499.567 4.448 0 1 JIAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2cccc(-c3ccccc3)c2)N1 963688096 QLDIYJCALXMYNS-AWCRTANDSA-N 492.575 4.475 0 1 JIAF COc1ccc(CN(Cc2ccc(OC)cc2)Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)cc1 1772603839 WNCMQGSPNBPDJX-UHFFFAOYSA-N 472.545 4.372 0 1 JIAF CO[C@@H]1CC[C@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1 1772608667 UAWYNAAMALKRLO-RBUKOAKNSA-N 493.583 4.160 0 1 JIAF COc1ccc(N(CCC2CCNCC2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 1857586591 ZZDYXBXNKNBWJG-UHFFFAOYSA-N 481.593 4.328 0 1 JIAF CCc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(Br)cc1 1857605083 WKXVNBMFMAOCDB-UHFFFAOYSA-N 467.161 4.231 0 1 JIAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3c(-c4cnn(C)c4)cccc3s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c1cn([C@H]2CN(Cc3cccs3)[C@@H](c3ccccc3)C[C@@H]2O)nn1)c1ccccc1 61923693 FODULHCCNKTINU-DSITVLBTSA-N 474.586 4.246 0 3 JIAF C[C@@]12C(=O)N(c3cccc(C(=O)NCc4ccccc4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 2109040 ZVQXLHOLWMUBAC-MUUNZHRXSA-N 464.525 4.338 0 1 JIAF biogenic O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1 3820010 JLXGEDHKNZOFGL-UHFFFAOYSA-N 466.950 4.489 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4076113 LKWVFPUIFYBPCF-RMDSEJHCSA-N 473.573 4.093 0 1 JIAF C[C@@H](O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3 6013368 ACIAOTYWHUSEBZ-UKRRQHHQSA-N 461.967 4.304 0 1 JIAF O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCC(c1ccccc1)c1ccccc1)C2 13491493 CLBREHDDXLKGOB-UHFFFAOYSA-N 464.543 4.050 0 1 JIAF Nc1n[nH]c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)c3nc4ccccc4s3)cc12 14955357 ZFASOOPFBLQFOQ-FQEVSTJZSA-N 471.542 4.475 0 1 JIAF COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3cccc(C#N)c3)c2=O)cc1 25424011 HZPHZZGUMGMZHL-MOPGFXCFSA-N 498.543 4.024 0 1 JIAF biogenic O=C(O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)O 26568757 CCKMDCVIIOPFGI-TWJOJJKGSA-N 473.569 4.381 0 1 JIAF COC(=O)Cc1c(-c2cccs2)nc2ncnc(N)c2c1-c1cccc(Br)c1 27563988 QHGWHYZVJHJJSE-UHFFFAOYSA-N 455.337 4.481 0 1 JIAF OC[C@@H]1C[C@@]2(c3ccccc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 28568544 PLOFBQMQAHOQHM-UTZTXDCNSA-N 462.512 4.244 0 1 JIAF Cc1ccsc1C(=O)NC(=S)Nc1cc2[nH]c(=O)cnc2cc1N(C)C1CCCCC1 72106207 HTOPOEYBAYEKFV-UHFFFAOYSA-N 455.609 4.189 0 1 JIAF CCOC(=O)N1CCN(c2nc(NC[C@H](C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82127064 BQZFMYAASNKBKA-SFHVURJKSA-N 479.581 4.141 0 1 JIAF COc1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCCN2CCCC2=O)cc1 82180603 JCFZJBLOLUTDCG-UHFFFAOYSA-N 488.567 4.308 0 1 JIAF COc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3cccnc3)c(OC)c2)cc1OC 96922518 NBJZYJYHRLQGQO-VXKWHMMOSA-N 463.530 4.374 0 1 JIAF CN(C)C1CCN(C(=O)Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117685014 WQGPTXSYMDZCNR-UHFFFAOYSA-N 498.635 4.328 0 1 JIAF CNC(=O)c1ccc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)cn1 145540609 JNYLBVIADBAGRJ-UHFFFAOYSA-N 495.583 4.138 0 1 JIAF CCN1C(NCCCOC(C)C)=N[C@H](CCc2ccccc2)[C@H](C(=O)NCCCOC(C)C)[C@H]1C 195343934 BQCPIVFXMJXKFT-LGPLSSKUSA-N 488.717 4.020 0 1 JIAF CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc1N1CCOCC1 221186635 XATZAAGKGNBEKL-UHFFFAOYSA-N 456.959 4.395 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)C1 299879891 LKHDZKLLZYZIGR-WGHVJBFBSA-N 496.611 4.248 0 1 JIAF Nc1nccc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587009972 DLTVQCCNSAGJLK-LKBJIICNSA-N 476.962 4.170 0 1 JIAF COc1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)ccc1OCC(=O)NC(C)C 587226243 VZDVGIJWCZNKHN-UHFFFAOYSA-N 498.175 4.062 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347449 DLXKHAHCBUONNE-SHQCIBLASA-N 478.472 4.317 0 1 JIAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509085 WEBROWYGEARNRL-HOYKHHGWSA-N 479.520 4.335 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587736095 YTOZFNNGLNXFEX-QKFKETGDSA-N 478.381 4.194 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1(C)C 587769103 NHZFFCJKZMOBLX-UZWKXWHHSA-N 485.394 4.136 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(N3CCC(O)CC3)nc2Cl)N1 587852036 JODIZPJFDNNCDO-RFAUZJTJSA-N 460.800 4.283 0 1 JIAF Nc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)[C@H](C(=O)Nc1ccncn1)CS2 653721487 MTQSNMCBILUCJJ-FQEVSTJZSA-N 469.570 4.127 0 1 JIAF CCOC(=O)c1ccc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1 653773217 ADFHENDFLQWIAU-UHFFFAOYSA-N 495.583 4.234 0 1 JIAF COc1ccc2c(c1OC)[C@@](CCC(=O)O)(c1ccc(I)cc1)N(C)[C@@H](C)C2 962635981 XIIRKQYAOKJUMJ-RCDICMHDSA-N 495.357 4.293 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@](C)(c1c(C)nc3sccn13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636291 VYKIVPRMCZRTOP-UUOWRZLLSA-N 469.563 4.417 0 1 JIAF CCCCn1c(=O)c2c(c3ccccc31)OC(=O)C[C@]21N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962772346 VZEPNLTUWMNFKD-AVRWGWEMSA-N 484.474 4.000 0 1 JIAF Cc1cc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)ccc1F 962915256 BDQGAYKIPUISBF-LIXHSBQKSA-N 472.532 4.492 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1csc(N(C(C)=O)C3CC3)n1)N(C(=O)c1ccccc1N)CC2 963138828 JYOISPFUNHIWOL-XMMPIXPASA-N 492.601 4.046 0 1 JIAF CC(=O)N1CCc2nc(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1 1772585775 TZLIJUSGPVQVEO-QFIPXVFZSA-N 461.532 4.407 0 1 JIAF O=C(O)[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12 1772590514 MUXGORLOZXFTQY-QZTJIDSGSA-N 459.380 4.110 0 1 JIAF CN[C@H](C)C(=O)Nc1cc(-c2ncnc3cccc(Cl)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772609748 GPLUFFCHRLQSIM-GFCCVEGCSA-N 496.358 4.192 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cncnc1)C3 1772646142 NRZXBVZMKQMMNA-IBGZPJMESA-N 483.597 4.105 0 1 JIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc21 1857566905 VMCHNLMJWZCXLB-LMSSTIIKSA-N 484.644 4.110 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@H]([C@@H](C)CCC(=O)O)CC[C@@H]12 2356641227 JHGQJZQUDSQYBO-SUKWFUJWSA-N 450.616 4.020 0 1 JIAF COc1ccc(C=CC(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)cc2)c(OC)c1 2356733398 SHHXVPUYTPTORY-DHLKQENFSA-N 477.605 4.350 0 1 JIAF COc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13150884 GOKBRPBNMBABHQ-VWLOTQADSA-N 494.548 4.137 0 3 JIAF CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)cc1 790908 LCNYHOYDNLCSJT-ZEQRLZLVSA-N 468.594 4.217 0 1 JIAF COc1cc(OC)cc([C@H]2C3=C(CN(C(=O)OC(C)(C)C)C3=O)Nc3cc4c(cc32)OCO4)c1 42878168 DJMAQRDEJIXWCS-OAQYLSRUSA-N 466.490 4.021 0 1 JIAF COc1ccc2[nH]cc(CCNC(=O)c3cccc(N4C(=O)[C@H]5Cc6ccccc6CN5C4=O)c3)c2c1 43746842 FFAJITQPKKWUFR-AREMUKBSSA-N 494.551 4.043 0 1 JIAF biogenic O=C(O)/C=C1\CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21 82157037 CDXYHKAMSALRAA-KPKJPENVSA-N 465.371 4.397 0 1 JIAF CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(C)cccc3F)n21 82157235 GSXROHBLSFIUMS-UHFFFAOYSA-N 463.488 4.032 0 1 JIAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@H](C(C)C)N3)cc1 82206356 IDRPGFPHDCNVCY-XMMPIXPASA-N 498.583 4.060 0 1 JIAF CC(C)[C@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95661862 RFSXMDVZFWHRJB-VZUSRKGYSA-N 495.664 4.397 0 1 JIAF CC(C)(C(=O)Nn1ncnn1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 96283950 OESFERYPBFGTGP-QHCPKHFHSA-N 455.497 4.080 0 1 JIAF CN(C)C1CCN(C(=O)c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117684840 XMDZCLSJGZZXSD-UHFFFAOYSA-N 484.608 4.399 0 1 JIAF CC[C@H](NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)O 143434518 GPCFZEMUKAGXGY-QFIPXVFZSA-N 465.598 4.231 0 1 JIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCOCC1 145219573 NAHITMMJENLIPQ-LMXLVEHLSA-N 489.910 4.299 0 1 JIAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccc(F)cc1 169341889 WTNFLRQTBIJUMU-UHFFFAOYSA-N 454.508 4.397 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cn5ncc6ccccc65)C4)cc23)ccn1 200824343 JRXWOHXTGDIIAS-DFHRPNOPSA-N 480.572 4.387 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2cc([C@H](C)N4CCN(C(C)C)CC4)c(F)cc2OCC3)n(C(C)C)n1 204422619 HECWQVHAQLAHOB-SFHVURJKSA-N 481.620 4.316 0 1 JIAF CC1(C)CCc2cc(S(=O)(=O)N(CC(N)=O)Cc3cccc(Oc4ccccc4)c3)ccc2O1 299827429 JEVNJGBYIZPLBX-UHFFFAOYSA-N 480.586 4.259 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 299878949 JZERVTQTYPBGJR-NSHGMRRFSA-N 464.324 4.009 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(OCCN(C)C)cc3[nH]2)cc1 586949114 QBJALPQERGFGFY-UHFFFAOYSA-N 450.564 4.280 0 1 JIAF Cc1cnc(Cl)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc12 586950101 QAIWOIPWGOCTJE-UHFFFAOYSA-N 456.911 4.159 0 1 JIAF O=C1c2ccccc2-c2cc(-c3cccc(N4C[C@H](C(=O)O)CC4=O)c3)nc3ccc(O)c1c23 586987451 BCPUGVBCKLSJKZ-OAHLLOKOSA-N 450.450 4.256 0 1 JIAF O=C1c2ccc(O)cc2O[C@](CN2C(=O)CCC2=O)(c2ccccc2F)[C@H]1c1ccc(F)cc1 587328108 AVAOZWRVMQVBSH-AZGAKELHSA-N 463.436 4.074 0 1 JIAF C[C@@]1(c2ccc(S(=O)(=O)CC(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554027 GMSAWZHEOBCFCU-REWPJTCUSA-N 460.454 4.308 0 1 JIAF Cc1nc(-c2ccc(C)n2C)sc1[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611786 JPEDLGYHZGGIJC-KBMIEXCESA-N 476.510 4.413 0 1 JIAF Cn1cnnc1SCc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587661649 QJSYMAOBHDDQAF-UHFFFAOYSA-N 471.517 4.312 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)F)(c2ccc3c(c2)OCO3)N1 587718707 JOUYBURLRZVSDG-WVDJIFEKSA-N 456.258 4.319 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(N3CCC(=O)CC3)nc2Cl)N1 587856084 XVZNQRMZXKFWJH-BJOHPYRUSA-N 458.784 4.491 0 1 JIAF CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)N2NC=NC2=N1 653760037 GZVBMQTVLYIUEP-AREMUKBSSA-N 488.555 4.415 0 1 JIAF O=C(O)[C@H]1Cc2cnccc2[C@H](c2cnco2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962403952 MEMWDFUORVGUNI-ILBGXUMGSA-N 467.481 4.419 0 1 JIAF COc1ccc(Br)c([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1F 962982410 XNTMOIKOQHVOMP-QFYYESIMSA-N 450.638 4.217 0 1 JIAF CC(F)(F)c1cccc(-c2nc(=N[C@@H]3CCC(F)(F)C3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)n1 1857653705 RZUPVAWGQZNFEZ-TXEJJXNPSA-N 460.426 4.089 0 1 JIAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1OC[C@H]1CCNC1)n([C@H](C)c1ccccn1)c(=O)n3C 1911579293 ROVNFEUEQBSLBO-MJGOQNOKSA-N 498.587 4.153 0 1 JIAF Cc1cc(CNC(=O)c2ccc([C@@H](C)[C@@]3(C)C(=O)Nc4ncccc43)cn2)cc(C2CCC2)n1 1911586338 UNADRFHKZYLGHK-XGCWNURASA-N 455.562 4.391 0 1 JIAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1 2356443984 GDMRUXYKHWXESR-FBILRYNDSA-N 491.680 4.149 0 1 JIAF C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1C[C@H](O)[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(CO)C[C@H](O)[C@]3(C)CC[C@]21C 2356718814 HFGFIRVGLTVCJV-FAPPVRKMSA-N 490.725 4.055 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCN(CC)CC 4152499 UZCJDIOCAUAZSV-JTHBVZDNSA-N 461.965 4.428 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)C1 4208503 VUMDQGAMUJATPM-HBFSDRIKSA-N 459.930 4.150 0 1 JIAF CCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1 13472339 GQNTYJRUQFVQDY-UHFFFAOYSA-N 467.287 4.160 0 1 JIAF NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2Sc2ccccc21 28705572 OYVDGPILQULPCW-UHFFFAOYSA-N 455.672 4.477 0 1 JIAF Cc1ccc(CC[C@H]2CC[C@@H](CNC(=O)c3cn[nH]c3)CN2C(=O)OCc2ccccc2)cc1 40878604 VZDIBVCUMMBYGQ-ZCYQVOJMSA-N 460.578 4.498 0 1 JIAF COc1ccc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2n1 43206830 UTIAQHRNBZVNAX-UHFFFAOYSA-N 456.546 4.489 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(Br)cc3)C2)n1C 49785852 TXPWWEBUZHUGQI-HRAATJIYSA-N 474.428 4.297 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1cc(OC)c(OC)c(OC)c1 82144576 TWWPEXHWBJEGIW-QGZVFWFLSA-N 494.592 4.361 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@@H](C)N3)cc1 82206919 CDZYPXHMCWSRCJ-GOSISDBHSA-N 456.546 4.036 0 1 JIAF Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2cccc(Cl)c2)cc1 84688039 GBHWTEZJSBLOAL-FSSWDIPSSA-N 462.889 4.398 0 1 JIAF Cc1cccc(Cn2nnc(-c3cccc(OCc4ccc5ccccc5n4)c3)n2)c1-c1nnn[nH]1 95600433 CIPUUQOQGFAKRL-UHFFFAOYSA-N 475.516 4.004 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 95709445 YQGAKIQJRGADCP-OSWQYVSFSA-N 495.595 4.170 0 1 JIAF Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CCCCC2)ncc1Nc1cncnc1 96167429 FPBMZAIGBMRUEY-UHFFFAOYSA-N 455.526 4.106 0 1 JIAF COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cnc[nH]c2=O)cc1C(C)(C)C 96929964 DZYUIBLKWAWRHW-RMKNXTFCSA-N 453.564 4.285 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ncccc2OC)n2c1COCC2)c1ccccc1 146057601 IJOVMXYTNOOZJG-NHCUHLMSSA-N 476.577 4.184 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(N)=O 169695211 QNSMSNWWXJQFGK-DHIUTWEWSA-N 490.581 4.168 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1OCCCO 169696647 DSNFZYHIBCAQJG-FGZHOGPDSA-N 478.570 4.070 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccnc(-n5ccnc5)n4)ccn23)c1 169704680 WPERDIPPDYPBFI-UHFFFAOYSA-N 478.438 4.328 0 1 JIAF COC(=O)[C@@H](C)Cn1c(=O)cc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O 221183255 KACWNNXOYRQDQC-SFHVURJKSA-N 499.995 4.360 0 1 JIAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2Cl)(C(F)F)[C@H]2C[C@H]2O1 226081086 FXESOWILTDQCQA-CRPGXEFLSA-N 461.683 4.488 0 1 JIAF Cc1ccc(Oc2ncccc2C(=O)N2CCC3(CC2)CC(=O)NC[C@@H]3c2cccc(F)c2)cn1 257263915 LRZSVQQKOMRBEC-HSZRJFAPSA-N 474.536 4.243 0 1 JIAF CN(C)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1 299831894 JGHISYSDWKNXIA-UHFFFAOYSA-N 492.971 4.180 0 1 JIAF C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 299835226 KZXZJLDTHHTPQW-GIUCRWJMSA-N 458.661 4.213 0 1 JIAF Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H](OCc4ccccc4)c4ccccc4CN3C(=O)[C@@H]2C)cc1 299869071 TYLCHCGENFCOIR-YMSRPXOMSA-N 476.598 4.057 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 586929881 CCHSRUXQPNKPRU-UHFFFAOYSA-N 474.558 4.088 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(-c3ncccc3Cl)nc12 587065814 YFDXNXWUSMUBMO-UHFFFAOYSA-N 471.887 4.250 0 1 JIAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c(Br)cnc(Br)c2[nH]1 587175900 XTDOYTJYZBTXEB-NSHDSACASA-N 453.113 4.346 0 1 JIAF COC(=O)c1cccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587337143 OPNSSYNINUYYQQ-BVAGGSTKSA-N 463.461 4.464 0 1 JIAF CC(C)(C)OC(=O)N1C[C@]2(CC[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348484 XRYYYJBZCXAQNH-AOUJKTHWSA-N 471.481 4.113 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597555 QXRRCESCRGDIKF-KCWPFWIISA-N 476.481 4.170 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](/C(Br)=C(/Br)C(=O)O)N1 587670241 JMQKYMDHRQPXCM-XAGVFOIJSA-N 471.946 4.250 0 1 JIAF COC(=O)[C@@H]1C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc2O1 587681170 JIUHJMWWTRQAOE-YEDKGOCGSA-N 499.174 4.453 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(C(=O)O)=C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587735492 URBCWOCSXPWMGH-YTEVENLXSA-N 477.305 4.433 0 1 JIAF CCn1ncc(I)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587738757 QMYZMSWXLYUKDX-XXFAHNHDSA-N 478.147 4.207 0 1 JIAF COc1cc(C[C@@](C)(C(=O)O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)ccc1O 587863200 UIXRGEQYKPROIN-NRFANRHFSA-N 450.413 4.334 0 1 JIAF [C-]#[N+]c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1 653802182 GEYKQZVZAHAGNU-UHFFFAOYSA-N 450.542 4.398 0 1 JIAF CCOC(=O)[C@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@@]1(C)NCCc2ccc(F)c(C)c21 962090331 IIORYNPTCJKYEJ-OFVILXPXSA-N 495.580 4.225 0 1 JIAF COc1cccc(C(=O)[C@]2(c3cccc(OC)c3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962625135 AXOVQCATUGSFDZ-IHLOFXLRSA-N 496.563 4.477 0 1 JIAF O=C1N(Cc2ncon2)c2ccc(Br)cc2[C@@]12NCCc1cc(-c3ccccc3)ccc12 962663133 NNKRNISBNWGYMZ-RUZDIDTESA-N 487.357 4.435 0 1 JIAF Cn1c([C@]2(c3cccnc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)nc2ccccc21 962922083 IHFMNQLLWLHFHF-ABYGYWHVSA-N 492.535 4.357 0 1 JIAF CCOC(=O)C[C@]1(c2cc(F)cc(Br)c2)NCCc2cc3cccc(OC)c3nc21 963071221 XCFFDGYDRTWXOT-HSZRJFAPSA-N 473.342 4.488 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1cn(C)c3nccc(C)c13)N(C(=O)c1ccccc1N)CC2 963139847 IFTOTTCWBJYQLQ-XMMPIXPASA-N 456.546 4.269 0 1 JIAF COCc1ccc(F)c(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1 1772571599 YGWWJTKIQXIGIP-UHFFFAOYSA-N 479.899 4.224 0 1 JIAF CCN1C(=O)[C@@H](C(=O)N2CCC(NC(=O)CCCCCc3ccccc3)CC2)Sc2ccccc21 1772573766 JVVRPCFPHPDMRU-AREMUKBSSA-N 493.673 4.424 0 1 JIAF COc1cccc(-n2nc(C(=O)NCc3ccccc3C)nc2-c2cc(OC)c(OC)c(OC)c2)c1 1857645259 NUHKGPQBDORFOJ-UHFFFAOYSA-N 488.544 4.207 0 1 JIAF Cc1cc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(F)cc4)n3)cc2)no1 1911572463 PGDLAIFDDVHUEY-UHFFFAOYSA-N 499.549 4.432 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@H](CC(=O)NC2CCCCC2)C1 61923517 OJXWMYIQCYLPNV-FQEVSTJZSA-N 457.590 4.156 0 3 JIAF O=C(Nc1ccc(F)cc1)[C@H](c1ccnc2ccccc12)N1CCN(C(=O)c2ccco2)CC1 169304084 VWHQHNAQIAHZKX-DEOSSOPVSA-N 458.493 4.105 0 3 JIAF COc1ccc2nccc(N3CCC(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 6716188 KYBASDYBIIUWKS-UHFFFAOYSA-N 463.607 4.079 0 1 JIAF CC(=O)NCCc1c([C@H](c2ccc(O)cc2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12 13369355 IGHADMRZFBJJIK-RUZDIDTESA-N 481.552 4.290 0 1 JIAF biogenic Cc1cc(C)cc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1 24984991 OYSKVILZFAAMME-RRPNLBNLSA-N 466.585 4.165 0 1 JIAF biogenic COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(S(C)(=O)=O)c1C 27328714 KGXXQONCTPQGOO-UHFFFAOYSA-N 488.008 4.162 0 1 JIAF COc1cc(CCC(=O)N[C@@H](CN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)C(C)C)ccc1O 27559744 WMAMQHJMRPSXOU-WQHXYCOISA-N 468.638 4.480 0 1 JIAF CC[C@H](c1nn2cccc2c(=O)n1Cc1ccccc1)N(CC1CCNCC1)C(=O)c1ccc(C)cc1 36184712 UHJMXECQFLCYRW-AREMUKBSSA-N 497.643 4.446 0 1 JIAF Cc1cc(C)cc(Oc2c(COC[C@H]3CCCO3)c(C)[nH]c(=O)c2I)c1 45253344 RVSKLYOPGMSTOZ-OAHLLOKOSA-N 469.319 4.393 0 1 JIAF COc1ccc(C2=NN(Cc3ccc(CN4CCC(=O)CC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 45339705 ZQJQVLFFFPAOBV-LOSJGSFVSA-N 487.600 4.198 0 1 JIAF CCCCOC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069169 BWWVPKSSACLWQQ-FQEVSTJZSA-N 466.559 4.038 0 1 JIAF COc1cc(/C=C2\OC(C)(C)CN([C@@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 95571937 IBDJEBZOSUMDMZ-LRRLVBENSA-N 465.525 4.040 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 95708761 ICWDWFFDSRPFBF-QZTZHPFYSA-N 496.583 4.172 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CCCC2)O3)c1 95730848 IDUFABHFDSGNRC-UNVFRBQDSA-N 481.637 4.099 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873845 OQHKJOVMVJAYBA-INNMJMHTSA-N 470.569 4.147 0 1 JIAF CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO 95899044 FEKMHVLVYAIVTJ-HKARXFIJSA-N 467.532 4.102 0 1 JIAF COc1ccc(C(=O)O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)cc1 96938739 OYHWIEOTELQYKJ-IZHWHUGBSA-N 483.450 4.050 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5ccccc5F)C[C@@H]3N4)cc2)c1 100106645 LGSBJUVCXMJBCA-QEIWAGNOSA-N 458.537 4.166 0 1 JIAF COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(O)nc(O)c32)cc(Br)c1O 104036913 RULMXGXFCGDNRL-CYBMUJFWSA-N 462.300 4.215 0 1 JIAF COc1ccnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12 113511138 RVYMKEGTMPXCQC-UHFFFAOYSA-N 461.421 4.021 0 1 JIAF NS(=O)(=O)c1cccc(NC(=O)c2nc3ccccc3nc2Oc2ccc(F)cc2Cl)c1 143209704 OUJJKFDAQVTONG-UHFFFAOYSA-N 472.885 4.114 0 1 JIAF CO[C@H](c1ccc(N2CC[C@@]3(CC[C@@H](O)[C@H](OCC(F)(F)F)C3)C2=O)cc1)C(F)(F)F 169702046 YZTKPBAXESIKIE-YFHUEUNASA-N 455.395 4.152 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)NC3CCC(C)(O)CC3)c(F)c2)n1 205184608 ONXIZYRKUYBMHT-OTYBAMDLSA-N 499.587 4.193 0 1 JIAF NS(=O)(=O)Cc1ccc(-c2nc3c(C(=O)Nc4ccc(C(F)(F)F)cc4)cccc3[nH]2)cc1 586929922 IXWZMZNRBSKLRH-UHFFFAOYSA-N 474.464 4.290 0 1 JIAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)cc1 586946539 LXUSAORSMFXQIH-CYBMUJFWSA-N 459.877 4.359 0 1 JIAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587035495 VOWHRYMGOBLZLV-INIZCTEOSA-N 456.593 4.299 0 1 JIAF Cc1ccc2c3c(c(CC(=O)O)c(-c4ccc(S(C)(=O)=O)cc4)nc13)-c1ccccc1C2=O 587103414 WTECSBQZHDSGHR-UHFFFAOYSA-N 457.507 4.452 0 1 JIAF Clc1nccc2nc(-c3ccc(I)c(I)c3)[nH]c12 587179094 PRUHSJDFRWSWCG-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF CC(C)(C)OC(=O)N[C@H](C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)O 587334224 HRNKVVUKDMCYDM-ROMRWMGNSA-N 459.470 4.017 0 1 JIAF COc1ccc(S(=O)(=O)N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587369491 JKXSKIHUCYZLDX-DEOSSOPVSA-N 497.544 4.122 0 1 JIAF COc1cc2c3c(c1)O[C@@](C)(CCC(=O)OCCN1C(C)(C)CC(OC)CC1(C)C)[C@@H](C2)C3=O 587434545 ANJOWZZMTWJLFF-DCFHFQCYSA-N 473.610 4.193 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550020 YXCHURXODKNULX-HTAPYJJXSA-N 452.260 4.272 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1 587607678 NCOASCSBQNIPON-WIOPSUGQSA-N 477.494 4.263 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC1(c1ccc(O)cc1O)c1ccc(O)cc1O 587612449 VVTDDBHWMMGQNT-HSZRJFAPSA-N 458.422 4.120 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(Br)c[nH]3)c(=O)c3ccccc23)c(O)c1 587666176 UXACXGAUHNLHHG-UHFFFAOYSA-N 481.350 4.394 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808204 PNYDUCIVRJBEMW-XMHCIUCPSA-N 466.347 4.336 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(-c2cnn(C)c2)cc(C(F)(F)F)n1 587868812 TWQHCMRTLBBKES-UHFFFAOYSA-N 469.349 4.171 0 1 JIAF COc1ccc([C@@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(C(=O)O)cc2)cc1OC 653757088 KNJMCAIRHOTPDF-QFIPXVFZSA-N 480.542 4.161 0 1 JIAF Cc1c(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)ccc[n+]1[O-] 653842150 SEZYEWZALINSCW-UHFFFAOYSA-N 499.976 4.181 0 1 JIAF in-vitro CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cccn1CC(=O)c1ccccc1 963144740 MDPDSCNIJFPCIM-AZUAARDMSA-N 467.547 4.163 0 1 JIAF CCOC(=O)[C@@H]1CC[C@@]2(C[C@H]1C)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N 963155351 GDSDRIGHIPUYAL-YBPQSNLQSA-N 466.578 4.179 0 1 JIAF C[C@@H]1CN(Cc2ccccn2)CC[C@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963187939 UDDTZFCGKAUVRM-JRQSSSKMSA-N 453.892 4.090 0 1 JIAF O=C(O)CCC[C@@]1(c2cccc(Br)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963229295 JUWARBPPLFMWDO-OFNKIYASSA-N 469.335 4.095 0 1 JIAF COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NC2CCOCC2)C4)c2ccccc12 1772581937 FEOHOYKQRWEOAW-LJQANCHMSA-N 475.614 4.294 0 1 JIAF COC(=O)[C@H](COC(C)(C)C)Nc1nnc(C(=O)c2nc3ccc(-c4ccc(F)cc4)cc3s2)o1 1772616413 DHMXIVOHOZZMHW-KRWDZBQOSA-N 498.536 4.485 0 1 JIAF NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccc(F)cc3)cc2)C1 1857617968 YJMDZHQWARNWFJ-SFHVURJKSA-N 489.522 4.478 0 1 JIAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)C[C@H](O)[C@]21CO 1911576415 DTTFXLFZKMJHAZ-FRXMSSSGSA-N 490.725 4.055 0 1 JIAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@H]1O 2356311882 VPUJMGAIMWAJHM-CEYPCIPSSA-N 471.692 4.470 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)[C@@H]2O[C@@]34C[C@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@H]14 2356346229 MHWKYWFNOIHYQM-FCHUENAYSA-N 470.562 4.252 0 1 JIAF CCCC[C@@H]1C(=O)N[C@@]23C[C@@]45C(=C(CC)CCC[C@H](OC)C(=O)[C@@]4(C)[C@H]12)Oc1c(O)ccc(c15)C3=O 2356798876 SYARXBGGPNGJBS-RXUNYSNCSA-N 493.600 4.352 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@H]2[C@]1(C)CO 2356807658 XZOGWFNSIWMILU-UCQAOWIRSA-N 467.562 4.152 0 1 JIAF COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C1CCCC1)O[C@@H]2C 199748600 XPQHWDZIFRNEEE-GEHWWWAJSA-N 494.632 4.068 0 3 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)[C@@H](Cc4ccccc4)[C@@H]4CCC[C@H]2[C@@H]34)cc1 211061379 KDXJQQQSNXYKIW-OEAPKWIVSA-N 453.604 4.322 0 3 JIAF O=C(O)C[C@H](Cc1ccc(OCCCC2CCNCC2)cc1)NC(=O)OCc1ccccc1 13738111 LUPALNIIBOLWET-QHCPKHFHSA-N 454.567 4.157 0 1 JIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1 15969124 KNQQDZSJTJASFL-ISKFKSNPSA-N 467.481 4.358 0 1 JIAF biogenic C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](COc1ccccc1)C(=O)O)C(=O)O 27757383 NPSLSRFNBWSPSO-CTUHWIOQSA-N 475.541 4.272 0 1 JIAF CC(C)C1=NN(CC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(CC(=O)C(C)(C)C)c2ccccc21 28655769 VWHMIBZPSCSKIJ-UHFFFAOYSA-N 478.549 4.241 0 1 JIAF O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(Br)cc2)C1 28866924 PPMUXSSSGXDEOK-LJQANCHMSA-N 498.208 4.427 0 1 JIAF O=C(NC1CCN(Cc2ccc(OCC(F)(F)F)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1 28884119 OWIABVFDMTYMSY-UHFFFAOYSA-N 496.432 4.407 0 1 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCc3ccccc3C2)[C@H]1c1c[nH]c2ccccc12 34861352 XSNSXCPQOCRMOB-WUFINQPMSA-N 478.596 4.253 0 1 JIAF Cc1cc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2cc1-c1cc(O)ccc1Cl 35835020 CPKWNMKGJMCCPZ-UHFFFAOYSA-N 488.979 4.490 0 1 JIAF CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC(C)C)C4)C3)cc2)cc1 36351758 NPGGOUFGMBNMGS-FTJBHMTQSA-N 462.638 4.255 0 1 JIAF CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)c3nn(-c4ccccc4)nc3C)cc2)nc1 45192010 UBNCDHKHJBBUIB-UHFFFAOYSA-N 498.631 4.426 0 1 JIAF CC[C@H](COC)Nc1nc(NCCCNC(=O)c2cc(F)ccc2C)nc2cc(OC)c(OC)cc12 82118675 UUIXUKZFCFPRJC-GOSISDBHSA-N 499.587 4.163 0 1 JIAF O=C1N[C@H](Cc2ccccc2)COCc2cn(nn2)CC[C@H]1Cc1ccc(-c2ccccc2)cc1 95661821 WSFHATRTGZNAIV-RRPNLBNLSA-N 466.585 4.452 0 1 JIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1ccccn1)CC2 143996481 HNMUZKZGUHHSES-UHFFFAOYSA-N 462.521 4.431 0 1 JIAF COc1ccc(COc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2ccc(F)cc2)cc1Cl 144835352 RWUZHHNNVVOHSY-HDICACEKSA-N 482.943 4.243 0 1 JIAF CCNc1cc(-c2nc(C)cc3c(-n4cnc(-c5cnn(C)c5)c4)cccc23)ccc1C(N)=O 145544384 BHBOQXVXGWXMJD-UHFFFAOYSA-N 451.534 4.327 0 1 JIAF COC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3F)C2)cc1 169709712 VVECXBZEXCEJDF-QILLFSRXSA-N 465.472 4.329 0 1 JIAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720842 OJDDJKHPTRYFRP-DHIUTWEWSA-N 451.933 4.336 0 1 JIAF Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1 207210655 UTNPMYPUUAMCFU-UHFFFAOYSA-N 454.326 4.434 0 1 JIAF C[C@@]1(c2sc(-c3cccc(N4CCCC4)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1 217743950 QMGKLTPSEIERIH-QFIPXVFZSA-N 494.082 4.219 0 1 JIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(CCN2CCC2)[nH]c1Cl 219073919 YECCCMRFKLUVKI-UHFFFAOYSA-N 459.981 4.398 0 1 JIAF CC(C)(C)NC(=O)c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223690294 KXCFEVGWGNBZNG-SFHVURJKSA-N 460.607 4.264 0 1 JIAF NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccc4[nH]ncc4c3)n2)CC1 299825168 XBDONALUAKOWDJ-WGSAOQKQSA-N 455.566 4.336 0 1 JIAF COc1ccccc1N1CCN(C[C@H](O)CCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1 473103915 NEGKSWMIZLWJGG-AREMUKBSSA-N 483.616 4.194 0 1 JIAF O=S(=O)(Cc1ccccc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccccc1 586921397 HNXUCVRPPITHMH-UHFFFAOYSA-N 480.489 4.497 0 1 JIAF O=S(=O)(NCc1nc2cccc(OCc3ccccc3)c2[nH]1)c1ccc(Br)s1 586942994 UPMZLCCRUVKIBF-UHFFFAOYSA-N 478.393 4.444 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4[nH]c(-c5ccc(NS(C)(=O)=O)cc5)nc4c3)o2)cc1 586950202 CBDIJGIGQGHIIT-UHFFFAOYSA-N 461.503 4.327 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2c(C)c(Br)cnc2[nH]1 586984061 GLGDJMFEOUBNNV-AWEZNQCLSA-N 452.150 4.211 0 1 JIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587111811 DRVWMZLVOWZDJV-HNNXBMFYSA-N 451.758 4.395 0 1 JIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587223739 FJIOFIIGUWWODZ-SNVBAGLBSA-N 458.234 4.308 0 1 JIAF CC(C)(C)OC(=O)NC1(c2nc3c(Br)cnc(Br)c3[nH]2)CCC(=O)CC1 587235266 JTMPKDHCWHFYDA-UHFFFAOYSA-N 488.180 4.346 0 1 JIAF CC(C)(C)C(=O)Nc1ccc(-c2nc3c(I)cnc(Cl)c3[nH]2)cn1 587246640 DQIZGJHODHWEJD-UHFFFAOYSA-N 455.687 4.263 0 1 JIAF CCOC(=O)c1nocc1[C@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587416445 BDFMWOKKEFTDQY-WAIKUNEKSA-N 484.302 4.314 0 1 JIAF C[C@@]1(c2cc(I)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571206 PPEQSPKLQNSBFM-RXVVDRJESA-N 473.266 4.456 0 1 JIAF CS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587605462 CQHCSSJIMWPLGP-WIYYLYMNSA-N 475.316 4.261 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C(F)(F)F)n[nH]3)c(=O)c3ccccc23)c(O)c1 587667367 KJNPFEONUNYRJE-UHFFFAOYSA-N 471.439 4.046 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)Oc3ccc(Br)cc32)N1 587688467 XIFNUYQIYAUOSS-HOGDKLEQSA-N 483.131 4.489 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(F)F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587719288 PWLZEWWILGHPIN-WSVYEEACSA-N 486.284 4.100 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]2OC2CN(C(=O)OC(C)(C)C)C2)N1 587759305 FRXGVBAQGHUOLJ-ICNNEYJISA-N 455.368 4.116 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCCCC3)nc3ccccn3c2=O)N1 587790368 BOMUKUJJRYZIHC-QKKBWIMNSA-N 471.374 4.210 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(C)(C)O[C@@H]2[C@@]2(O)C(=O)Nc3ccccc32)N1 587791225 JLBPGFXNULRFOB-QWDRFQEWSA-N 489.385 4.115 0 1 JIAF CCOC(=O)C[C@]1(COCc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587802623 SRSRMADSTPBSOL-IVZQSRNASA-N 450.348 4.488 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587809399 QDXSMQQESOGAKL-DMZKTXOQSA-N 464.331 4.162 0 1 JIAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4c(I)cnc(Cl)c4[nH]1)(C3)C2 587949788 BUWSLQZAIRDGSY-IMWAJYHESA-N 471.726 4.369 0 1 JIAF CCOC(=O)CC[C@]1(c2cc(OC)c(OC)cc2OC)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962565692 IGOPYTRXWHRRTK-XGCWNURASA-N 487.593 4.193 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@]3(C2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c23)C1 962647062 XMRMZDPCJBMALJ-KBJGYGKASA-N 470.488 4.191 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1C[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962890066 BHGDQNORKHJBAC-WXVAWEFUSA-N 466.553 4.145 0 1 JIAF CN1CCN(Cc2ccc([C@@]3(C4CCCCC4)NCCc4ccc(C(=O)N(C)C)cc43)cc2)CC1 962921726 DJLCWRKTCODFBR-SSEXGKCCSA-N 474.693 4.105 0 1 JIAF Cc1c(O[C@@H](C)[C@@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)ccc2c3c(c(=O)oc12)CCC3 962924163 NNJJAZSBPGKKKK-YMGMXPECSA-N 460.574 4.120 0 1 JIAF C[C@]1(C[C@H](c2ccco2)[C@@H]2C(=O)Oc3ccccc3C2=O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963235845 VXUXLIDKDZWBGP-BVGKXUBKSA-N 496.519 4.234 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@]12c1ccccc1OC(=O)[C@H]2CN1C(=O)c2ccccc2C1=O 963240899 ZUQNALYQGMEYGK-QMNWOKLKSA-N 480.564 4.418 0 1 JIAF COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 1772570565 RQNCNKMRDVOARP-HECZBFAXSA-N 466.578 4.174 0 1 JIAF O=C(O)c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1 1772599103 MEEIYSMEKZIADT-UHFFFAOYSA-N 479.540 4.265 0 1 JIAF C[C@H](CN)NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772620372 JLLMDYAOOKBGHF-OAHLLOKOSA-N 492.942 4.056 0 1 JIAF Cc1c(OCc2ccccc2)cccc1N1CCN(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CC1 1857603345 PVTOPRSOMIQYRX-MUUNZHRXSA-N 498.671 4.087 0 1 JIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)[C@@H](N)CC(C)C 1857768167 FIDVABBOOCRTCO-SFHVURJKSA-N 475.952 4.043 0 1 JIAF C[C@@H]1CC(=O)[C@H](OC(=O)c2ccoc2)[C@]2(C)[C@H](OC(=O)c3ccoc3)C[C@H]3C[C@@]12OC3(C)C 2356449123 BFQFVXPTFYVLFJ-KZNMGSSCSA-N 456.491 4.196 0 1 JIAF Cc1ccccc1CSc1nc2ccccc2c(=O)n1CCCC(=O)NC[C@H]1CCCO1 9473129 FWDDEQXTAVNMNA-HXUWFJFHSA-N 451.592 4.073 0 1 JIAF C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NCc3ccco3)C(=O)N21 15959636 KQFSFRDYQCJTNU-IVZQSRNASA-N 454.486 4.145 0 1 JIAF biogenic CC(C)(N)CCN[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O 26821456 ZCIRRAJNNRYEDH-RUZDIDTESA-N 495.631 4.099 0 1 JIAF CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cccc(C)c1 28890756 CQAOOHVRMUZDMW-UHFFFAOYSA-N 496.629 4.129 0 1 JIAF Cc1ccccc1-c1nc2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccco3)c(=O)n2n1 33669410 KKYPMVRDIMTYDE-KGENOOAVSA-N 451.511 4.120 0 1 JIAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccc(F)n2)CC1 35310025 VFUYRAIYZIADKB-UHFFFAOYSA-N 488.412 4.031 0 1 JIAF investigational CN1CCN(c2cccc3nc(-c4[nH]nc5cc(C6=CC7=CC=CN[C@H]7C=C6)ccc45)[nH]c23)CC1 40410935 UPNHQTMDJHFYBK-QFIPXVFZSA-N 461.573 4.223 0 1 JIAF Oc1cc(O)c2cc1Cc1cc(c(O)cc1O)Cc1cc(c(O)cc1O)Cc1cc(c(O)cc1O)C2 64624962 YVGKLVZOQWYWTI-UHFFFAOYSA-N 488.492 4.008 0 1 JIAF in-vitro O=C(NCc1ccccc1C(F)(F)F)c1cnc(N2CCOCC2)nc1-c1ccc(F)cc1 82136339 JVRZQWAFAXMBKB-UHFFFAOYSA-N 460.431 4.068 0 1 JIAF CN(C)CCOc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 95577306 RPBFMJYGFVCQFP-HSZRJFAPSA-N 450.558 4.315 0 1 JIAF O=S(=O)(N[C@@H]1CCN(CCOc2cccc(Cl)c2Cl)C1)c1ccc(Cl)s1 95577397 AFYGMVTVTLNALM-LLVKDONJSA-N 455.816 4.140 0 1 JIAF C[C@@]12C[C@H](c3cc(Br)cc(Br)c3O1)[C@H](C(=O)c1ccccc1)C(=O)N2 100296568 SGKZXEAPGHHBML-MUKKUYKPSA-N 465.141 4.423 0 1 JIAF NC(=O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S 103226870 WZWHBMYSRGGRBR-TVNWYLLRSA-N 486.380 4.408 0 1 JIAF CN(C)[C@H]1CCN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)C1 143122174 INPAZULREKEJFI-IBGZPJMESA-N 488.596 4.109 0 1 JIAF CC(C)C[C@@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cn1 169684859 DMIMBEUUHWOCBQ-LJQANCHMSA-N 490.486 4.085 0 1 JIAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@@H]1N2CCF 169983076 YSSRHJJPMMULOU-LLWBTMGJSA-N 482.228 4.089 0 1 JIAF CC(C)C[C@H](NC(=O)Cn1ccc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc21)C(=O)O 299833165 JXQFAJCQNUDILH-QFIPXVFZSA-N 493.585 4.211 0 1 JIAF CN1C(=O)C(F)=C[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](C(=O)NCc3nc4ncccc4[nH]3)CC[C@H]12 299853122 GBEUKTWTUSPHEE-IRWCVZEMSA-N 479.600 4.127 0 1 JIAF in-man O=C(O)CN(Cc1ccc(/C=C/Cc2ccccc2)cc1)Cc1ccc(C(=O)O)c(C(=O)O)c1 473089636 SJPCXSORIGWBRE-XBXARRHUSA-N 459.498 4.426 0 1 JIAF CCOC(=O)Cc1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2c1 586955803 WBCZGOXDCVDQEH-UHFFFAOYSA-N 469.607 4.360 0 1 JIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3c(Br)ccc(Br)c3[nH]2)s1 587023425 ARYPYWORHOMGLT-UHFFFAOYSA-N 489.193 4.877 0 1 JIAF O=C(c1c(CO)oc2cc(Br)cnc12)C1CCN(C(=O)OCc2ccccc2)CC1 587276675 QSCVKMSZCPECDN-UHFFFAOYSA-N 473.323 4.314 0 1 JIAF C[C@@]1(CSc2nnnn2-c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369559 KMTKQHXWXYLVBY-URXFXBBRSA-N 462.506 4.417 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1OC(=O)[C@H]2CN1C(=O)c2ccccc2C1=O 587516530 CXOONYNDPPTTJF-DJUQAAIZSA-N 493.515 4.258 0 1 JIAF O=C1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587539861 GDLGWEXOUZDOEQ-SIKLNZKXSA-N 453.244 4.321 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc(C)cc4OC)[nH]c3c2)cc1 587563889 BJSGUXLIZZFYBJ-UHFFFAOYSA-N 453.520 4.268 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598414 UPNNRKXDMAFLIE-BVAGGSTKSA-N 480.469 4.356 0 1 JIAF C[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606108 GNSKWMSNXYZXHZ-RDGATRHJSA-N 461.495 4.308 0 1 JIAF O=C(O)CC[C@@]1(c2ccc3c(c2)OCCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610131 PEIXYLKYYVZXCH-OZXSUGGESA-N 462.454 4.275 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nc(O)c4ccccc4n3)c(=O)c3ccccc23)c(O)c1 587664128 ALTPRLTWAMOFSI-UHFFFAOYSA-N 453.502 4.253 0 1 JIAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587853389 QOJIDZYMCCZKEO-XUSGNXJCSA-N 461.404 4.803 0 1 JIAF Cc1cc(-c2nnc(SCC(=O)n3nc4cc3Oc3ccc(F)cc3-4)n2CC(C)C)nn1C 587874864 DWDWIVSSJCAEOK-UHFFFAOYSA-N 467.530 4.184 0 1 JIAF O=C(OC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1)c1ccccc1 653786018 RAQHEUWNGLGWMU-HXUWFJFHSA-N 458.449 4.256 0 1 JIAF COc1ccc2c(c1)c([C@H]1N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)cn2-c1ncccn1 962731881 UQAVCBSJTRTXHW-CTNGQTDRSA-N 452.436 4.164 0 1 JIAF Cc1ccnc2c1CCN[C@]2(c1cccc(CN2CCOCC2)c1)c1ccc(F)c(Cl)c1 963072744 NJUNBMYHXLCHQG-AREMUKBSSA-N 451.973 4.452 0 1 JIAF COc1ccc2c(c1OC)C1(CC(C)(NC(=O)OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963146278 XSNKWRSKXIJAGV-UHFFFAOYSA-N 481.593 4.257 0 1 JIAF CCOC(=O)[C@]1(c2cc(F)cc(F)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180405 LOXSBNICRHZZDQ-VQIMIIECSA-N 463.786 4.043 0 1 JIAF CCC(=O)[C@H](CCC(=O)OC)[C@@]1(CC)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963185550 RNYWUBSLEFCZOY-BXJCWQANSA-N 463.880 4.112 0 1 JIAF O=Cc1cn(-c2ccccc2)nc1-c1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)o1 963236991 TYRXAYSMVBPBJW-NVQXNPDNSA-N 464.481 4.181 0 1 JIAF CSc1ccc([C@@]2([C@H]3CCC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963511703 UWOMKIXZRXVYHK-GOEGCYQHSA-N 455.576 4.156 0 1 JIAF C[C@@H](CC(=O)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1ccccc1 1772630614 HZDAQXMGNYLXAY-RDPSFJRHSA-N 461.562 4.268 0 1 JIAF C[C@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1 1857753792 AWXZUTOSDKWFDE-BAURHKQJSA-N 484.600 4.147 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](c2ccc(=N)[nH]c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356293910 QSRKNGJPMLHTHH-LNYUQPRGSA-N 458.514 4.286 0 1 JIAF CC1=C[C@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356302737 WPPBFNWLGIJMMV-ZRBLBEILSA-N 475.641 4.084 0 1 JIAF Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCSc3[nH]cnc4ncnc3-4)CC2)cc1 22442968 FIKUUKZURPKAKN-UHFFFAOYSA-N 480.588 4.472 0 1 JIAF CCCCOCCCN1CC(=O)N2[C@@H](c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26772176 VGPIVLDQXQIIHC-SQHAQQRYSA-N 475.589 4.068 0 1 JIAF biogenic O=C1CSc2ccc(C(=O)N[C@H]3CCc4nn(-c5cccc6ccccc56)cc4C3)cc2N1 28817389 UDPUIKXRAJVWKT-IBGZPJMESA-N 454.555 4.357 0 1 JIAF O=C(O)CCc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)c(CCc2cccnc2)c1 29394526 INTZBICSAWGVSQ-UHFFFAOYSA-N 458.967 4.016 0 1 JIAF CO[C@H]1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 33827946 MYVXMYUGQJQBIV-FXGKLIOSSA-N 464.558 4.106 0 1 JIAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1CCCCC1 49110140 YNQNHLWGHBFRFI-BUKVSMQUSA-N 495.649 4.288 0 1 JIAF C[S@](=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]1 71297011 CHQVABOBZWQZHI-JGCGQSQUSA-N 452.486 4.336 0 1 JIAF CC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(O)nc3c2=O)cc1 73129994 GSSCJTPNAQEUCB-UHFFFAOYSA-N 465.868 4.398 0 1 JIAF OCc1cc([C@H](O)CNCCc2ccc(NC[C@H](O)c3ccc4ccccc4c3)cc2)ccc1O 73224040 UZKKYVYRJBNNNO-WDYNHAJCSA-N 472.585 4.049 0 1 JIAF C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82219622 KZZOQTKWCWVSKW-BQQUOAEZSA-N 480.605 4.156 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95679567 WXPTUECRQXNGRW-CEYNDMKZSA-N 471.642 4.031 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(C3=CCCCC3)cc2C1=O 95701183 KHGWYQNTVNQZQS-YZIHRLCOSA-N 463.622 4.391 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95868052 MRCAHRJZOZLPQK-RLSLOFABSA-N 488.673 4.214 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95875054 DURNFEIZIYTKLU-REUBFRLUSA-N 494.632 4.415 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3cccc(-c4cc(OC)c(OC)c(OC)c4)c32)cc1 114321508 VBEFIJQPVSWYMD-UHFFFAOYSA-N 455.532 4.139 0 1 JIAF COCCNC(=O)COc1cccc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 141919094 INVXUKJYFLAFAB-INIZCTEOSA-N 477.590 4.376 0 1 JIAF COc1ccc(/C=C/C(=O)N2CCc3ncsc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)cc1 206782603 JBYVHBQFUAHEIE-UZHKBWCJSA-N 484.961 4.456 0 1 JIAF COC[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 213417347 FYHSMVNHGKEDAV-LSQMVHIFSA-N 482.621 4.135 0 1 JIAF Cc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4OC(C)C)CC3)n2)ccc1F 218689599 FQHMWPOPJGVXKJ-UHFFFAOYSA-N 493.631 4.247 0 1 JIAF CC(=O)O[C@@H]1O[C@H]2[C@H](NC(=O)OC(C)(C)C)[C@H]1CC2(OCc1ccccc1)OCc1ccccc1 254216575 KESHEDNZAORXJW-JLLPCOHGSA-N 483.561 4.318 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1/C=C/C(=O)O 299855751 GCOZSBWIAFKZQX-FMIVXFBMSA-N 486.933 4.500 0 1 JIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Br)cc(F)c2[nH]1 586945276 CLTPSHRZESUHNX-UHFFFAOYSA-N 456.318 4.265 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cccc(C(F)(F)F)c3[nH]2)c1 586950725 BQHMHOHOSIEQBF-UHFFFAOYSA-N 460.275 4.452 0 1 JIAF CS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1 587120659 RYAKSENRCXCSPB-UHFFFAOYSA-N 457.437 4.362 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(Cl)cnc(Cl)c5[nH]4)nc3n2)cn1 587128954 VEURHVGVUSXGQK-UHFFFAOYSA-N 478.294 4.309 0 1 JIAF O=C(N[C@@H](Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)O)OCc1ccccc1 587202116 FPUKQXVMRXRVEP-HNNXBMFYSA-N 486.244 4.266 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587566505 QAWIGLUHMCBUGE-UHFFFAOYSA-N 483.281 4.143 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581559 HZRAXUCHGDEVPI-OSADXMDESA-N 459.498 4.182 0 1 JIAF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587589585 VTTLYYYUTVGXCK-ADLZZSLISA-N 483.517 4.055 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)[C@@H](O)c4ccc(OC)cc4)[nH]c3c2)cc1 587937170 NRTGWKIMXDWJAZ-IQMFZBJNSA-N 467.547 4.218 0 1 JIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2c(Br)cncc2Br)N1 962957858 CRZGALOWBNMBSX-QMTHXVAHSA-N 482.506 4.227 0 1 JIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(CCCN(C(=O)OCc3ccccc3)CC2)N1 962977422 PODBWHFLIUJAMX-WZONZLPQSA-N 464.896 4.235 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)[C@H](N=O)c1ccccn1 963074845 PYWNNGSDMVTNJW-ZYOGIXFISA-N 494.548 4.283 0 1 JIAF O=C1c2ccccc2[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(CO)ccc21 963193530 KFTBBPRWCSXZMZ-DVECYGJZSA-N 487.861 4.286 0 1 JIAF COc1ccc2nc(NC(=O)CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)sc2c1 1772649459 NFVYNKXLZNZMPD-UHFFFAOYSA-N 464.513 4.080 0 1 JIAF COc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1 1857546318 STOZTMZCUWJXDR-UHFFFAOYSA-N 452.474 4.156 0 1 JIAF COc1ccc(Nc2nccc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)c(OC)c1 1857632464 RLAGHISFSWKXEN-UHFFFAOYSA-N 459.550 4.191 0 1 JIAF COc1cc2cc(N3CCC(OC)CC3)[nH]c(=NC3CCN(Cc4ccccc4)CC3)c2cc1OC 1857766545 KCLDJRWXUOHXDI-UHFFFAOYSA-N 490.648 4.366 0 1 JIAF COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1OC 2356740420 HAOKTXOIGZTZHY-BAURHKQJSA-N 465.546 4.341 0 1 JIAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](CC4=CN[C@@H](N)C=C4)C3)CC[C@H]1[C@](N)(CCO)C2 2356847700 OYYHSFOXNXOTNU-DHEHBEGPSA-N 479.709 4.407 0 1 JIAF CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C 8829926 YQJHDUPUMYIHBK-UHFFFAOYSA-N 460.578 4.083 0 3 JIAF O=C1CCC[C@H]2[C@@H](Cc3ccccc3)[C@@H](NS(=O)(=O)Cc3ccccc3)CC[C@]23CCCN13 206040877 CJMYUNBWACQPQI-DPRQWMOBSA-N 466.647 4.289 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 760327 VXCUEUKQWBWBIC-ISKFKSNPSA-N 479.621 4.424 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCC(C)(C)CO 770967 ROJZRCUNYWVJOA-CTNGQTDRSA-N 493.373 4.213 0 1 JIAF O=C(Nc1ccc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1)[C@H]1CN2CCC1CC2 6745739 QTXMZYJUSISXGH-VWLOTQADSA-N 461.587 4.435 0 1 JIAF Cc1nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c2c(C)n(-c3ccc(Cl)cc3)nc12 8619545 MJCIVAVFNDHBOH-UHFFFAOYSA-N 491.857 4.390 0 1 JIAF Cc1cc(C)c(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c(C)c1 9610586 JHMPLCCJSHNUMD-RUZDIDTESA-N 477.586 4.155 0 1 JIAF O=C1Nc2ccc(-c3ccsc3)cc2C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)C[C@H]12 25207981 SMTJCIIRDVCKGF-HXUWFJFHSA-N 485.487 4.353 0 1 JIAF biogenic CCOC(=O)C1=C(C)N=C(C[S@](=O)c2ccccc2)/C(=C(/O)OCC)[C@@H]1c1cccnc1 26376309 CNDMMIGXUBETTC-AKWPGMHKSA-N 454.548 4.071 0 1 JIAF CS(=O)(=O)c1cccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)c1 40862876 PGEHXNGNDFMCRL-UHFFFAOYSA-N 476.489 4.186 0 1 JIAF Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCCCNS(C)(=O)=O)c4)s3)nc12 45322175 HBQNWUNDQNLKGV-UHFFFAOYSA-N 454.621 4.296 0 1 JIAF COc1ccc(F)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1 66259909 PMGZKXGKJZFMFP-GFCCVEGCSA-N 457.449 4.293 0 1 JIAF CC[C@@H]1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1 66262561 PXEURUZEVKVPGJ-OAQYLSRUSA-N 463.603 4.152 0 1 JIAF O=S(=O)(CC1=NCCS1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1 72118535 QNLVOBJQRDNEEE-MOPGFXCFSA-N 455.388 4.398 0 1 JIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccccc2)CC1 73163863 RXWCWSSDIPWDAB-RUZDIDTESA-N 480.555 4.342 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OC[C@@H]3CCCN3C)co2)cc1 82070790 APGNRBZYKYFURR-ICSRJNTNSA-N 457.571 4.056 0 1 JIAF CCNc1nc(N(C)CCN(C)C(=O)CCCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc12 82118179 YFODEDRPUNFGJK-UHFFFAOYSA-N 495.624 4.005 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 82219942 FGAVGAWEYXVTSQ-JWQCQUIFSA-N 498.689 4.464 0 1 JIAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3OC)n2)cc1 84690513 YIFQKULQCOOZBS-LJQANCHMSA-N 487.603 4.009 0 1 JIAF O=C(C[C@@H]1C/C=C/CCC(=O)N[C@@H]2c3ccccc3C[C@@H]2OC1=O)NCc1ccc(Cl)cc1 95572930 GWFKHZRABSRIEY-SNQMWDEISA-N 466.965 4.028 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CCN(CC2CC2)CC1 95665158 WQJUCIUXIHDDDG-SANMLTNESA-N 489.660 4.488 0 1 JIAF Cc1cnn(-c2ccc(C)nc2C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)c1 96909615 KZHVXCXUOPKSNV-SFHVURJKSA-N 470.499 4.405 0 1 JIAF O=C(O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2 100508023 KTWNBKQPDZIOEL-DQCONPEVSA-N 471.941 4.008 0 1 JIAF COc1ccc(-c2ccc(/C=C3/NC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)s2)cc1 103238043 YWPCDRKAYHBSGM-SSUIOBEFSA-N 464.568 4.177 0 1 JIAF O=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103302869 HNBNSRMVIRFWNX-QGZVFWFLSA-N 455.852 4.463 0 1 JIAF CCc1cc(-c2nc(-c3cc(C)c(CCC(=O)NCCO)c(CC)c3)no2)cnc1N(C)C(C)C 115443355 MWZONTJTCSEPGI-UHFFFAOYSA-N 479.625 4.118 0 1 JIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OC[C@@H]1CCCO1)CC2 144135867 SQMXNSFGNVCEMR-KRWDZBQOSA-N 457.498 4.192 0 1 JIAF Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCCCC4)cn3)c3cc(C)oc3c2)cn1 169329208 QKNHXFWGHFJTSR-UHFFFAOYSA-N 472.505 4.300 0 1 JIAF C[C@]12C[C@H](O)[C@H]3[C@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[18F] 169346192 OJKUREGQWWDLDK-QOQJJZFUSA-N 481.574 4.434 0 1 JIAF CC(C)Oc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1 169707353 QWZLSEDXWJKLMG-INIZCTEOSA-N 488.466 4.300 0 1 JIAF C[C@H]1CN(c2cccc(-c3ccc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)n2)C[C@H](C)O1 220090784 UBTSEGOKQRUGQQ-KBPBESRZSA-N 457.456 4.116 0 1 JIAF COc1ccc2cc1-c1cc(ccc1OC)[C@@H]1C[C@H](O)[C@@H](O)[C@H]3CCC[C@H](C[C@H](OC(C)=O)CC2)N13 238761871 PHZITYJHCYPBFZ-OCQHLOMZSA-N 495.616 4.029 0 1 JIAF C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)CO 255230773 LYMCCADDHDZEQJ-VAZKALFXSA-N 492.741 4.444 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 299880938 NDGWMUKIASPHLG-CZTZKLFOSA-N 484.622 4.032 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299885184 VBIYJSYJTKRAIN-BIFXDVRLSA-N 478.633 4.286 0 1 JIAF O=C1C[C@@H](Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)c2c(Br)cccc2O1 587002931 IBJMSEUSRJOCAW-MRVPVSSYSA-N 480.112 4.422 0 1 JIAF Nc1cc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 587012348 XNPPZQFMZALQKK-CLBUKXALSA-N 476.962 4.170 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cccc(I)c3[nH]2)cc1 587043473 REMYLZWTDQCSEX-MRXNPFEDSA-N 479.343 4.454 0 1 JIAF C[C@@]1(c2ccc(NS(C)(=O)=O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337782 VWHXCPUOTOSJTO-GMAHTHKFSA-N 459.470 4.316 0 1 JIAF CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339668 ZEWRHPXJTZDXDA-DHLKQENFSA-N 454.425 4.497 0 1 JIAF CCOC(=O)c1nocc1[C@@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587416444 BDFMWOKKEFTDQY-MWTRTKDXSA-N 484.302 4.314 0 1 JIAF COC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580756 DJYLARTZPNKSLT-LGKCOBPISA-N 497.544 4.303 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cnc3c2OCCO3)N1 587684244 PABQGZQATQWCEY-AYVTZFPOSA-N 458.125 4.141 0 1 JIAF CCn1ncc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587706492 QKUTZGHXBYYHGQ-YPMLDQLKSA-N 462.285 4.412 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)c3cccnc3Cl)CC2)N1 587707289 VGLJCZFTFIKGHV-GFCCVEGCSA-N 452.755 4.302 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1OC 587806965 KZDDESMILJOHGQ-IPQOISQHSA-N 482.346 4.257 0 1 JIAF Cc1ccc2c(c1)[C@]1(C(C(=O)O)=CN2C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962640949 RXNRTWCGMWGMQB-BTYSJIOQSA-N 451.570 4.404 0 1 JIAF COc1cc([C@@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)ccc1Br 962669913 QNZATVGNSAWSIY-XZOQPEGZSA-N 455.352 4.368 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(CCC[C@H]1S(C)(=O)=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670227 QGWCOYZUPYPYJZ-XXBNENTESA-N 497.535 4.214 0 1 JIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc(CN3CCSCC3)cc2)(C2CC2)N1 962958794 CTTZLMQGIREUAN-YKSBVNFPSA-N 478.992 4.420 0 1 JIAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1cn(C)c2ccccc12 1772586810 KECRYTALALKXGH-QGZVFWFLSA-N 470.602 4.458 0 1 JIAF CCN(CC(N)=O)c1ccc(Br)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12 1772610630 NFKQSYYYHBCOLL-UHFFFAOYSA-N 480.794 4.361 0 1 JIAF COc1ccc2[nH]cc([C@@H]3CC(=O)N(CCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1 1857583100 BSTUCRCQYKCWRT-QFIPXVFZSA-N 470.573 4.380 0 1 JIAF CN(C)CCCCNC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@@H]3C=CC=C[C@@H]3C2=O)cc1 1857654428 BVZWOXQMORIAIO-RPBOFIJWSA-N 489.595 4.394 0 1 JIAF C[C@@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)CC=CCCC(=O)O[C@@H]1c1ccccc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c2cc(OC)c(OC)c(OC)c2)c2c(cc(OC)c(OC)c2O)[C@H](O)[C@H](C)[C@@H]1C 2356522277 BNOJRDCSTNIEHV-MAWMMDDRSA-N 462.539 4.035 0 1 JIAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1 2356566417 HCFODIGBUSFTLI-ZCNNSNEGSA-N 469.582 4.118 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4081419 JSSMKCUENRGRQX-HBFSDRIKSA-N 464.324 4.009 0 1 JIAF CCOC(=O)CC[C@H](NC(=O)c1ccc(Nc2nc3ccccc3n3cccc23)cc1)C(=O)OCC 5596583 FJVGFBADZAJQEG-NRFANRHFSA-N 488.544 4.236 0 1 JIAF Cn1c2ccccc2c2c(C(=O)NC[C@@H]3COc4ccccc4O3)cn(C3CCCC3)c(=O)c21 9674005 LNVPYSDBZUCGSU-GOSISDBHSA-N 457.530 4.178 0 1 JIAF CCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c1 10818339 OALRCAOXJCMPIU-UHFFFAOYSA-N 452.580 4.166 0 1 JIAF O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccccc1C(=O)c1ccccc1 13612781 AVPZJWCHLVXESF-UHFFFAOYSA-N 469.541 4.477 0 1 JIAF COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncc(C(F)(F)F)c3)CC2)cc1 13681601 NUIDKWQAWKKXKU-UHFFFAOYSA-N 497.473 4.133 0 1 JIAF COc1cc(NC(=O)C2CCCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 13756903 NEMKRNRSIHZCJI-IBGZPJMESA-N 455.986 4.482 0 1 JIAF CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1 13809656 JAYQULRPBHJGPV-QGZVFWFLSA-N 496.029 4.169 0 1 JIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccs4)CC(=O)N32)cc1OC 16043217 ZSVWIIKYVPGYAZ-QFQXNSOFSA-N 487.581 4.132 0 1 JIAF biogenic O=C(NCCc1ccc(Cl)cc1)C1(NS(=O)(=O)c2cccc3cccnc23)CCCCC1 20377533 QBIMHTXRCSFLSR-UHFFFAOYSA-N 472.010 4.228 0 1 JIAF COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(-c3ccc4c(c3)OCO4)c2cc1OC 26005655 XSMIQRFUKYUGQY-UHFFFAOYSA-N 461.426 4.470 0 1 JIAF Cc1nnc2n1C1=C(C(c3ccccc3Cl)=N[C@@H]2C)[C@@H]2CCN(C(=O)C3CC3)C[C@@H]2S1 36331792 HKRNLAZEYNQDEI-NJAPINKUSA-N 453.999 4.346 0 1 JIAF CC[C@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)c1ccccc1 40422244 ATJHVNRESWKJTC-OSWPDLEJSA-N 477.326 4.387 0 1 JIAF OC[C@H](O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)c2)[nH]1 40872862 MQAFJZMWVVZNFD-FQEVSTJZSA-N 450.539 4.335 0 1 JIAF CCCc1cc(OCCCOc2ccccc2)ccc1OCCCON1C(=N)NC(=N)NC1(C)C 45189658 PIEHCUBKVCGUMW-UHFFFAOYSA-N 483.613 4.288 0 1 JIAF O=C(NCCCO)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1 49053185 FDLZKAHBFBTSIT-KSCDAYEDSA-N 463.500 4.390 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccccc12 64548545 IQVIPHARSHGADA-NUKCWJJBSA-N 472.516 4.145 0 1 JIAF COC(=O)c1coc(CN2CCN(C(=O)C[C@H](c3ccc(F)cc3)c3ccc(Cl)cc3)CC2)n1 66262426 OMXOKFHDANWMNV-NRFANRHFSA-N 485.943 4.120 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2c(F)cccc2Cl)cc1 72175885 XEYIMLQAXDYZSP-QGZVFWFLSA-N 462.934 4.479 0 1 JIAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 73196923 GQSPBISMKMRACU-AREMUKBSSA-N 476.592 4.199 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3cccc(F)c3)cs2)CC1 82222841 VZZWPJMXWXZVIQ-SFHVURJKSA-N 480.631 4.220 0 1 JIAF O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cc(F)ccc1F 95572057 BJFLRBLSVACLLD-FQEVSTJZSA-N 458.530 4.063 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95690159 FHVMFMOLSIFJFC-MVYHEMRASA-N 497.611 4.294 0 1 JIAF C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)c(Cl)c2)n1)C1CCCCC1 95755307 CFIVOIDZOCIZRJ-HNNXBMFYSA-N 493.439 4.256 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C)C[C@@H]1C 95796307 AKULYVRZEMKLJR-KXNSMUHISA-N 490.551 4.045 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 95865207 IBNKHXNNJXLUGM-QHCPKHFHSA-N 467.997 4.259 0 1 JIAF CC(C)(C)c1n[nH]c2c1[C@H](c1cccnc1OCCO)N(c1ccc(-c3ccco3)cc1)C2=O 96177051 AWAIMBFESXPWIU-QFIPXVFZSA-N 458.518 4.483 0 1 JIAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)(F)F)c(F)c1 101133450 XRWMNVSTKRFTQU-OAHLLOKOSA-N 479.430 4.155 0 1 JIAF CC(C)OC(=O)N1CCC(Oc2cccc(N3CCc4cc(S(C)(=O)=O)ccc43)c2)CC1 103259830 VDTYDSXZHPYFFC-UHFFFAOYSA-N 458.580 4.173 0 1 JIAF COc1ccc2c(=O)c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)oc2c1CC(=O)O 103263500 ZCGKNRJVKXNLAC-UHFFFAOYSA-N 482.485 4.305 0 1 JIAF C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@@H](C)Nc4cc(F)cc(F)c4)c3o2)CCO1 116735032 LXCSAPOGAXFOIJ-HUUCEWRRSA-N 471.504 4.171 0 1 JIAF COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1 142909755 AJPICTKFMAOCMJ-QHCPKHFHSA-N 471.513 4.138 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N[C@H]3CCOC3)nc12 148259736 IRTXULWXMXHNMQ-INIZCTEOSA-N 488.552 4.210 0 1 JIAF CC(C)Oc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696537 MSQUHKPPWOQHIT-FGZHOGPDSA-N 463.559 4.491 0 1 JIAF CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 198443605 KYZUCJJGVPFWBY-UHFFFAOYSA-N 487.891 4.466 0 1 JIAF COc1cc2c(cc1OC)CN(C[C@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 219743632 RZJMFLZFCKYXGP-QHCPKHFHSA-N 473.573 4.056 0 1 JIAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CCC(=O)N1CCNCC1 220817289 ZPTVGCSQEVFNDN-UHFFFAOYSA-N 464.532 4.187 0 1 JIAF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CF 254134473 OJKUREGQWWDLDK-UGVSAMLFSA-N 482.571 4.434 0 1 JIAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@H]1CC[C@@H]31 261119028 JFNSTQOJRFLZLL-VXAMWORUSA-N 487.566 4.051 0 1 JIAF COc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)ccc1C 299820752 IKXVMZAMVPJCJU-VWLOTQADSA-N 452.432 4.234 0 1 JIAF CN(CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)c1ccccc1 299874644 BSHUDXWDVQBYFA-CLJLJLNGSA-N 489.616 4.155 0 1 JIAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 299884617 UDJNFSGLYJTRHU-VANUSSGQSA-N 480.605 4.156 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C(=O)OC)cc3[nH]2)c1 586930521 KQFLFWTYHGLJPX-UHFFFAOYSA-N 470.595 4.037 0 1 JIAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2c(I)cnc(Cl)c2[nH]1 586973504 OWYDWVCDHBIPDY-ZDUSSCGKSA-N 486.766 4.327 0 1 JIAF CCOc1n[nH]c(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1Cl 587065429 QBZRYZUYLDEELP-UHFFFAOYSA-N 493.999 4.005 0 1 JIAF O=S(=O)(c1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1)N1CCOCC1 587094611 DUNZSVPVSATSKW-UHFFFAOYSA-N 479.402 4.288 0 1 JIAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587203248 KBNODVOUAWMOLJ-UHFFFAOYSA-N 459.510 4.139 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587232503 YBINDAQYISPMJD-WDEREUQCSA-N 464.282 4.260 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C(C(O)(O)C(F)(F)F)=COc3ccccc32)[C@H]1c1ccc(F)cc1 587328626 JRQIJVVNBNFGKA-JTHBVZDNSA-N 488.389 4.305 0 1 JIAF CCOC(=O)CC[C@H](C(=O)OCC)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350649 SAEGUPOWCVYFIR-QNIAMRLHSA-N 458.482 4.172 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc2O1 587681166 JIUHJMWWTRQAOE-JFAKPTSDSA-N 499.174 4.453 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Oc3ccccc3)cc2)(C(O)O)N1 587829911 YVEFNRNWLAYNAT-QKFKETGDSA-N 458.327 4.469 0 1 JIAF Cc1c(F)ccc2c1[C@@]1(NCC2)C(C(=O)O)=CN([C@@H]2C[C@@H]2F)c2c1cc(F)c(F)c2Cl 962381773 ZYKCYXXOKQEVCT-PGKMIFDNSA-N 452.835 4.354 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@](CSc1nc(O)cc(C(F)(F)F)n1)(c1cccs1)NCC2 962930546 LVAAYJKXUIMBCF-NRFANRHFSA-N 494.564 4.146 0 1 JIAF COc1cc(OC)cc([C@]2(c3ccnc(C)c3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962963033 IGFKQKZDKWRGQP-RDPSFJRHSA-N 474.891 4.230 0 1 JIAF C[C@]1(c2ccc3[nH]ncc3c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963466707 DSGAJMWWNQGYDF-HOFKKMOUSA-N 450.498 4.459 0 1 JIAF COc1cc2c(cc1OC)[C@@H]([C@H](OC)C(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808886 URJHNQYBYYRLAC-UKILVPOCSA-N 450.535 4.165 0 1 JIAF COc1cc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)cc(OC)c1O 1772598801 DKQYVPYOFAICDI-UHFFFAOYSA-N 491.525 4.038 0 1 JIAF C[C@@H](O)[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)CC3)cnc2N)cc1F)c1cccc(Cl)c1 1772604013 XMJZGMGFWOAOCG-NSQWWGABSA-N 498.986 4.389 0 1 JIAF CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3-c3ccccc3C)cn(C)c(=O)c2[nH]1 1857591798 OANIEISAWKUQBJ-UHFFFAOYSA-N 477.586 4.052 0 1 JIAF NC[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(Cc4ccc(-c5ccccc5)cc4)c3c2)C1 1857612210 YETKNXSUIXFREC-FQEVSTJZSA-N 453.542 4.200 0 1 JIAF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@@]1(C)[C@H](C)C(C)(C)O 2356545582 LKDIRCSWWFVTCD-DCYIUSFYSA-N 492.741 4.132 0 1 JIAF COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)cc(OC)c1 201443855 YKDLHBOVBHJXIM-QGZVFWFLSA-N 460.596 4.041 0 3 JIAF COc1ccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccc(C(=O)N(C)C)cc2)cc1OC 205207294 BCPSGRIZAPNZCR-UHFFFAOYSA-N 460.530 4.136 0 3 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N(C)C(=O)C(F)(F)F)CC2 1588291 XSCLBZXALKPDOC-HNNXBMFYSA-N 483.508 4.470 0 1 JIAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080762 XFWASMIDWVAAAW-OKQKXCLKSA-N 461.965 4.160 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3cc(Cl)ccc3C)CC1)[C@@H]1CCCCN1C2=O 9778934 JLBUEXUXCMBAHK-OFVILXPXSA-N 498.023 4.106 0 1 JIAF COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 13559706 GHRXFFIPNFMWLA-NVSKSXHLSA-N 460.961 4.330 0 1 JIAF O=S(=O)(c1cc(F)ccc1F)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 18059635 HAYGYICBIPTJOD-UHFFFAOYSA-N 472.542 4.147 0 1 JIAF Cc1noc(C)c1[C@H](c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 26568004 WBASFZZBTMEKQN-VWLOTQADSA-N 465.561 4.332 0 1 JIAF O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1 28866849 OKEKMZKCFUZLEN-IBGZPJMESA-N 453.757 4.318 0 1 JIAF CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)N=C(c2ccccc2)c2ccccc21 28952537 JVXLEKMEZQIDPE-RPBOFIJWSA-N 498.583 4.209 0 1 JIAF CCN(CC)C(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1 53230489 PSKYZGFIONQWPC-UHFFFAOYSA-N 459.554 4.434 0 1 JIAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82216606 TVRBECVTLLCWAZ-UHFFFAOYSA-N 456.587 4.134 0 1 JIAF CCCc1nc2c(NCc3cccc(F)c3)ncnc2n1CCCCOC(=O)C(F)(F)F 82221860 UXVJKBPAARAIBM-UHFFFAOYSA-N 453.440 4.416 0 1 JIAF COC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)[C@H]4C=CC[C@H](C)C4)CCC[C@H]3[C@H]2[C@@H]1C 85532418 UJCQCGGFEFJKIU-LYQFYFNGSA-N 455.595 4.432 0 1 JIAF biogenic,in-vitro CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95687583 GSOYCTXFSRWGKD-UNVFRBQDSA-N 479.621 4.155 0 1 JIAF CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1cccc(Cl)c1)C2 101641472 SFTBBIZBACJTGE-KAOXLYBCSA-N 474.432 4.005 0 1 JIAF COc1ccc([C@@H]2NC(=N)NC(c3ccc(Cl)cc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1 103262519 OGMWCTZWSSZXEX-QHCPKHFHSA-N 467.978 4.489 0 1 JIAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(F)(c2ncc([C@H](O)CO)cc2F)CC1 141068920 LGGBWNNPCRFZOR-MRXNPFEDSA-N 479.833 4.411 0 1 JIAF CCNC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 141259441 NPKXHOKPLZTAIT-KJXAQDMKSA-N 476.646 4.323 0 1 JIAF Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1Nc1ncnc2cnc(N3CCNCC3)nc12 148250802 NLQUZIAGMWMADE-UHFFFAOYSA-N 496.619 4.431 0 1 JIAF CN(C)CCCN1C(=O)[C@H](CCCN2CCN(c3ccccc3)CC2)C(=O)c2cc(Cl)ccc21 169319137 DDHUHFHROURHFF-HSZRJFAPSA-N 483.056 4.040 0 1 JIAF CC(=O)N(C[C@@H](O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1 218399785 VAIDSUPAVKELPW-SANMLTNESA-N 454.574 4.012 0 1 JIAF CN(C)CC(=O)N1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1 219349474 HNQJNBLBWACFJN-UHFFFAOYSA-N 493.007 4.064 0 1 JIAF Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OC[C@H]4CCCN64)n3c2)cn1 220132006 AVLLGHFOBOLCPF-MRXNPFEDSA-N 473.537 4.330 0 1 JIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4[C@H](C)N(C)C[C@H]4c4ccccc4C)ncc23)ccn1 261122645 JTFWBESNYNNJAG-CODAWKSHSA-N 455.566 4.245 0 1 JIAF COc1cc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)ccc1O 299855548 BIQOFWGXBWHBCJ-PFATUAPWSA-N 455.501 4.119 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 299873860 AKRPZDYXVPPRIW-QAAJULKYSA-N 487.549 4.204 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cnc(Cl)[nH]c-5n4)c3c2)cc1 586950258 CHEATLKLUVRLRX-UHFFFAOYSA-N 496.936 4.078 0 1 JIAF CC1CCC(NS(=O)(=O)Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)CC1 586953446 UVIPOXXIGGGQKD-UHFFFAOYSA-N 454.312 4.342 0 1 JIAF COc1cc(-c2nc3cnc(Cl)[nH]c-3n2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995294 JFZWSMAITXNWHE-UHFFFAOYSA-N 488.729 4.414 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331491 HKMKFMZCINYOEC-ZEQKJWHPSA-N 466.436 4.447 0 1 JIAF CCN(CC)C(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587334353 DUOBVRMGVZYLNW-NAKRPHOHSA-N 488.515 4.001 0 1 JIAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(CO)cc21 587610229 QCBNZZUJHFYVPQ-CUBQBAPOSA-N 450.446 4.334 0 1 JIAF O=C(Cn1nc(C(F)F)c(Br)c1C1CC1)n1ncc2ccc(Cl)cc2c1=O 587651082 BNOYRRFRMLUFPF-UHFFFAOYSA-N 457.662 4.164 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)COc3cccc(OC)c3)c(=O)c3ccccc23)c(O)c1 587667632 RLDMIMWTHZJXKL-UHFFFAOYSA-N 473.529 4.343 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)O)c(Br)c2)N1 587675253 ADPJWZJDQQFVGN-NIVTXAMTSA-N 473.136 4.438 0 1 JIAF CCOC(=O)/C(=C/C=C/N(C)C)[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587708550 YVLBUQPAYYDHRJ-VHCGJCAHSA-N 479.312 4.445 0 1 JIAF CC(C)=CCC/C(C)=C/CC(Cc1cn(CCC=C(C)C)nn1)(P(=O)(O)O)P(=O)(O)O 653717511 DKEWKHZUAAJMOZ-WOJGMQOQSA-N 475.463 4.311 0 1 JIAF COc1cc2c(cc1OC)[C@]1(C[C@@H]3C[C@@H]3C(=O)C1(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807983 NVRPIJGWKBEYON-CEKZQKLHSA-N 486.568 4.283 0 1 JIAF COc1cc([C@@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)ccc1OCC(=O)O 963855780 TXKIRHNHGJLVDL-WINIVTDRSA-N 499.560 4.367 0 1 JIAF Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ncnc5c4ccn5C)c(F)c3)c(C)cc2=O)cc1 1857744766 TWKNFAMAMCIAGJ-UHFFFAOYSA-N 484.491 4.315 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CN4CCC(C(N)=O)CC4)C=C3C)o2)cc1 2356445983 VKOHWFDIQKLWSB-ZDXQCDESSA-N 466.626 4.340 0 1 JIAF COc1cc(C[C@H](O)[C@@H](CC(=O)C[C@@H](CC(C)C)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O 2356736161 VMXWDRVRFNKGCK-WMVAVLGLSA-N 488.577 4.129 0 1 JIAF C[C@@H](CC(C)(C)C(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356827440 HQPHGZUTNNVZLH-HSXQLGHXSA-N 477.686 4.230 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 760329 VXCUEUKQWBWBIC-LADGPHEKSA-N 479.621 4.424 0 1 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)c3cnccn3)C2)cc1 791590 GUOPLKYMBTVDJW-RCZVLFRGSA-N 490.579 4.030 0 1 JIAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2)c(OC)c1 4296890 RUFKTKCIUJGLGL-LADGPHEKSA-N 471.985 4.051 0 1 JIAF COc1ccc(C(=N)N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)c(F)c(C)c1F 13474055 YFRQQLMNZPPWOI-UHFFFAOYSA-N 456.449 4.247 0 1 JIAF O=C(O)C/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 13733214 LJZXVXGFHZARCP-SSDVNMTOSA-N 456.951 4.162 0 1 JIAF CC(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)N/C=C\c1c(CC=C(C)C)[nH]c2ccccc12)C(C)C)C(C)C 14721693 QKRDCXNLINQVQN-XONJUMRESA-N 480.653 4.407 0 1 JIAF CCCOc1nc2ccc(C)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29489598 GAWHHIULHLVZGL-UHFFFAOYSA-N 452.518 4.230 0 1 JIAF O=C1CNC(=O)N1CCCCCCN1CC[C@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 36093051 VGQADOOVESUGBM-URXFXBBRSA-N 468.548 4.387 0 1 JIAF COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H](OC(=O)C=C(C)C)[C@@](C)(O)[C@@H](C)C3)OCO2 38321735 NSSVWLXEWPFEIY-NNNXMFOHSA-N 498.528 4.322 0 1 JIAF biogenic,in-vitro C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 64373176 PYYCTSSONOEHSO-ZKCZLJCTSA-N 460.655 4.476 0 1 JIAF O=C(NCc1ccccc1Cl)[C@H](CCO)N1CCN(C(c2ccccc2)c2ccccc2)CC1 66099463 IDKZWKBNJTZOBK-SANMLTNESA-N 478.036 4.114 0 1 JIAF O=C1CC(c2ccc(Cl)cc2)CC(=O)N1CCCN1CCN(c2ccccc2Cl)CC1 72172286 MYXXXOJPIMPYFF-UHFFFAOYSA-N 460.405 4.438 0 1 JIAF CCOc1ccc2c(c1)c([C@H]1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br 72175611 LBMGYLYKPOFTPO-HNNXBMFYSA-N 463.397 4.459 0 1 JIAF O=C(NCCCCN1CC[C@@H](Oc2ccc(F)cc2)C1)NCc1ccc(Br)cc1 73139591 NDNHWCMXECTHAP-OAQYLSRUSA-N 464.379 4.321 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144308 CWODTQCQLHIKPY-QZTJIDSGSA-N 468.598 4.278 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccccc1OCC 82214179 BILJWSWLVADQSR-CNPKUOIJSA-N 480.605 4.210 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]1C 95689141 PVKMDQXGIZYRFS-RRQZXNHTSA-N 485.600 4.294 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 103108976 DNFJSIPZGYBGON-WDXIATPISA-N 468.546 4.364 0 1 JIAF CCOc1ncccc1-c1csc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12 146405917 ZKIKWBMDVQCJOU-UHFFFAOYSA-N 467.639 4.481 0 1 JIAF COc1ccc(Cc2nccc3ccccc23)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1OC 169323671 ZGDRKADGYQZBLC-UHFFFAOYSA-N 481.508 4.078 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(N)=O 169695212 QNSMSNWWXJQFGK-GOTSBHOMSA-N 490.581 4.168 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)NCc1cccc(F)c1 206873099 NGWGXZXSNVLDBC-HXUWFJFHSA-N 475.929 4.256 0 1 JIAF Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(C5CCOCC5)cc4n3Cc3ccccn3)cn12 209321703 RGVADVPFHZUZFO-UHFFFAOYSA-N 483.580 4.002 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 299884428 TUMAXTSYXMYRBE-CTGITPNASA-N 494.632 4.123 0 1 JIAF Clc1ccnc2[nH]c(-c3ccc(I)c(I)c3)nc12 587178445 BYWXHQKEHXJQNJ-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cccc(C(=O)O)c2[nH]1)OCc1ccccc1 587203866 MYQKPRGLAAZKGY-NRFANRHFSA-N 473.485 4.362 0 1 JIAF O=C(O)[C@@H]1C[C@@]2(CN1C(=O)OCc1ccccc1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587333344 CTUMXSPAGHPAMI-AIUHUKMKSA-N 491.471 4.125 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cccc(O)c4OC(=O)[C@H]1[C@@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587450748 GEFPPXYNRDVZPR-FFRSPVPPSA-N 484.504 4.342 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C1(c2cccc(Br)c2)COC1 587539479 IQUXAMDTAKUXQW-SIKLNZKXSA-N 453.288 4.453 0 1 JIAF CCOC(=O)c1c(CNC(=O)OCc2ccccc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623385 RUQFJDYVTMMPOK-UHFFFAOYSA-N 471.311 4.410 0 1 JIAF O=C(Cn1nc(C(F)(F)F)c2c1CCC2)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655706 OTRZFVSTOHWECD-UHFFFAOYSA-N 474.389 4.386 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)O)c(Br)c2)N1 587675252 ADPJWZJDQQFVGN-LZVRBXCZSA-N 473.136 4.438 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(CCC(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587712140 ZPVSSSWXSOFREW-NSPYISDASA-N 498.311 4.403 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587755639 IGFHIMBZLPHLGN-VERVWZFWSA-N 458.331 4.253 0 1 JIAF COc1cc(CC(=O)O)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587809925 VTXAWKIMBUYQIE-WIUDPPPLSA-N 452.320 4.030 0 1 JIAF Fc1ccc(-c2csc3ncnc(N4C[C@@H]5[C@@H](COCCN6CC[C@@H](F)C6)[C@@H]5C4)c23)cc1 653758396 SPNRTCSZUUUYDZ-ZRNYENFQSA-N 456.562 4.240 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)n1C 653804919 OEUUCWVHNBAMPM-QGZVFWFLSA-N 467.517 4.353 0 1 JIAF Cc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1 653857034 QWHDMLPMUOEJLH-PUHDZGQXSA-N 455.620 4.407 0 1 JIAF O=C(O)Cc1ccc2c(c1)[C@]1(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N31)c1ccccc1OC2 962666101 MEJKNRVJAZQZGP-KYJUHHDHSA-N 494.547 4.145 0 1 JIAF CCOC(=O)CCC[C@@]1(c2ccccc2C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963492401 QUVCFPQJBWKEHT-MBSDFSHPSA-N 465.468 4.295 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NCc1cncnc1)CC3 1772604248 NJEWPMXIOWCAJW-HXUWFJFHSA-N 453.571 4.097 0 1 JIAF Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ccncc23)c1 1772633643 JOMLQOZBSUPGGE-UHFFFAOYSA-N 470.455 4.406 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C 1911585938 CYUJWTUNNJDJKV-UHFFFAOYSA-N 487.608 4.117 0 1 JIAF COc1cc(CCC(=O)[C@@H]2CC[C@H]([C@@H]3CC[C@@H]4[C@H](CN[C@@H]5CC(=O)CC[C@@H]54)C3)C[C@@H]2O)ccc1O 2356367481 FHDULQSBPPKQHM-DNJLPQPQSA-N 483.649 4.053 0 1 JIAF C[C@H]([C@H](O)[C@@H](O)[C@@H](C)C(C)(C)C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356384703 WJAMDPDVVOJXLF-JPORJHDWSA-N 478.714 4.196 0 1 JIAF CCCCCC=CC=CC(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@H]1[C@@H]2C1(C)C 2356421172 BMSQOSCSLGJQPZ-XJCWGANCSA-N 498.660 4.059 0 1 JIAF CC(=O)O[C@@H]1CO[C@]2(O)[C@@H]1OC(=O)[C@]2(O)CC=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@@H]21 2356474499 UNRGCEXOJBFAII-LMLRILAYSA-N 490.637 4.209 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356512825 FYYIHVSEGVWNCF-POXDDTMBSA-N 458.639 4.158 0 1 JIAF CC=C[C@@H]1C=C[C@@H]2[C@@H]3C[C@H](C)CC[C@@H]3[C@@H]3Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@H]1[C@H]23 2356755025 BDMMASMTKZZIAT-VNZOPVELSA-N 461.602 4.061 0 1 JIAF O=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccc1)c1ccc(Cl)cc1 3960695 JPZDDOZKQBWNDC-UHFFFAOYSA-N 466.921 4.349 0 1 JIAF CC(C)[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13831753 RTRLOJWQIPENGK-GOSISDBHSA-N 456.848 4.295 0 1 JIAF CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21 14977692 TVCYDCHGXOKBEG-UHFFFAOYSA-N 493.551 4.263 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1ccccc1OC[C@H](O)CNC(C)(C)C 27719722 IIDYZUATRJYDDM-DBUWLOGUSA-N 474.598 4.016 0 1 JIAF CCN(C)c1ncc(-c2ccccc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 38454335 XHZIKHVYHSVYCX-QFIPXVFZSA-N 477.565 4.076 0 1 JIAF Cc1cccc(C)c1C(=O)N[C@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O 45336756 NDLWESRHDAMMJY-RUZDIDTESA-N 486.616 4.453 0 1 JIAF O=S(=O)(NC[C@@H](c1cccc2c1OCO2)N1CCCCCC1)c1ccc(C(F)(F)F)cc1 58538040 IIYQMJQKVVRWSD-IBGZPJMESA-N 470.513 4.330 0 1 JIAF CCN(CC)C(=O)Cn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1 64512241 UXFYWGIBVQBLMV-UHFFFAOYSA-N 455.559 4.300 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc(OC)ccc2OC)cs1 82195003 WFSQNYWNYRHBNT-FVJLSDCUSA-N 461.628 4.100 0 1 JIAF CN(C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)s2)C1)c1ccc(N2CCCCC2=O)cc1 84670428 KQAOVMFGRCZCPB-MRXNPFEDSA-N 459.999 4.434 0 1 JIAF CC(C)[C@H]1C(=O)N[C@H](c2ccc3c(c2)OCO3)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 95663344 AVKBHOYPOJUHQT-GRWRRPQTSA-N 464.562 4.487 0 1 JIAF COc1ccc(C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)cc1NC(=O)c1cnccn1 96285579 GJRLQXOSHNCWHF-UHFFFAOYSA-N 459.550 4.076 0 1 JIAF Nc1ncnc2c1c(C(=O)c1cccc(NS(=O)(=O)c3c(F)cccc3F)c1)cn2C1CCCC1 96928057 MDTJFOFYNXHTKV-UHFFFAOYSA-N 497.527 4.439 0 1 JIAF COc1c(NC(=O)N[C@@H]2Cc3ccccc3[C@@H]2O)cc(C(C)(C)C)cc1[C@@H](O)C(F)(F)F 142950675 WXEFOAJGNDYKQT-IMFGXOCKSA-N 452.473 4.368 0 1 JIAF Cc1n[nH]c2ccc(CN3C(=O)N[C@H](CCc4ccccc4)[C@H](O)[C@@H]3Cc3ccccc3)cc12 169301660 JALUYHXLIZTRMT-PVHODMMVSA-N 454.574 4.370 0 1 JIAF CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@@H]2C3)ccc1OC 169692389 XENMXNXHQDFLNU-ZVXPMLRVSA-N 470.635 4.461 0 1 JIAF CC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c4c3CCCC4)CC2)nc1 201145605 UJHSHAOTDYEXHM-UHFFFAOYSA-N 461.585 4.034 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1 217426670 UGMWZDGPRLEDLZ-LYOVBCGYSA-N 464.309 4.318 0 1 JIAF COc1nc(C2CC2)cc2c1Oc1ccc(NC(=O)c3ccc(Cl)cn3)cc1[C@]21CCOC(N)=N1 219815871 KIQMVVLYTMNMPN-RUZDIDTESA-N 491.935 4.353 0 1 JIAF COc1ccc([C@H]2C[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)C[C@@H]3CCCCN32)cc1O 238778974 JLPAPMHNWRDBBI-RYGLFZISSA-N 453.535 4.430 0 1 JIAF CN1CCC(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)CC1 261095869 FIZAPBXYZQYEQQ-JKIUYZKVSA-N 455.643 4.002 0 1 JIAF COc1cccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4CCCN2CCCCC2)c1 299830014 NMDKFSXTBSEUJX-UHFFFAOYSA-N 491.592 4.102 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)c2ccccc2OCc2ccccc2)C1 299876460 FTBJQURAPGWZQG-VNSJUHMKSA-N 494.632 4.085 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 299886473 XFWASMIDWVAAAW-DLZMCAEASA-N 461.965 4.160 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc(F)cc(F)c4[nH]3)cccc12 586944046 NODGOYKUIXCKMZ-IBGZPJMESA-N 487.576 4.209 0 1 JIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(Br)c(F)c(F)c2[nH]1 586964312 ADFXTBQMJUZWRE-UHFFFAOYSA-N 468.331 4.061 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587230423 IXYORGADVDUJKJ-IRXDYDNUSA-N 491.013 4.054 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336770 AMYFAFALVGMKSX-LSYYVWMOSA-N 487.483 4.410 0 1 JIAF CN(C)S(=O)(=O)c1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587369147 CVXWMHLWPPHXQY-VWNXMTODSA-N 455.507 4.056 0 1 JIAF COC(=O)c1ccc(COc2c(OC)cccc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)o1 587455315 MFKUIXWPYSDKEJ-HXOBKFHXSA-N 450.443 4.151 0 1 JIAF CC1(C)C(=O)Nc2ccc([C@]3(CCC(=O)O)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc21 587597428 UJSNXKQEHBLSIQ-CUNXSJBXSA-N 473.481 4.344 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](C(=O)O)Oc3ccc(Br)cc32)N1 587687523 UXRTUFXSDMBYNF-AEHJZCBRSA-N 485.147 4.364 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)N(C)C)c(Cl)c2)N1 587700541 ZCCFHKUBLSXHIX-BIBXISHDSA-N 455.755 4.332 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/N2CCC(C(=O)O)CC2)(C(F)(F)F)N1 587705097 LPEKOXNKLIEFTM-AGCGIVMMSA-N 465.285 4.190 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(F)F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587719281 PWLZEWWILGHPIN-FIKIJFGZSA-N 486.284 4.100 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587728997 UMWKPDQUZKFION-GTJPDFRWSA-N 452.295 4.293 0 1 JIAF CCOC(=O)N1CCN(c2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)o2)CC1 587763949 AZFHVKYMGIZYGK-RBZFPXEDSA-N 466.351 4.083 0 1 JIAF COc1cc(Cn2cc(CN3C(=O)c4ccccc4Nc4ccccc43)nn2)cc(OC)c1OC 653787336 FTKQQUWXZIHXIO-UHFFFAOYSA-N 471.517 4.256 0 1 JIAF CCOC(=O)c1ccsc1[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963136961 FVPQNKSTLMYXPC-QFIPXVFZSA-N 466.559 4.312 0 1 JIAF COc1ccc([C@@]2(C3CCNCC3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963180475 LVFZCHXHRUBUKL-UZUQRXQVSA-N 498.929 4.218 0 1 JIAF O=C1Cc2cc3c(c4c2CCN1[C@@]41C(Br)=Cc2ccc(Br)cc21)OCCO3 963269909 MLWGMDAGCVPOAP-NRFANRHFSA-N 489.163 4.154 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)([C@](C)(OC)C1CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809062 VYBGFJPPMMDQGX-WUFINQPMSA-N 476.573 4.483 0 1 JIAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccnc(C(C)C)c3)cn2CCN2CCC2)CC1 1772605867 CLVJQNXBLQVWOL-UHFFFAOYSA-N 474.657 4.093 0 1 JIAF COc1cccc(C(=O)N2CN(c3ccc(N4CCCCC4=O)cc3)C(=O)c3cc(OC)ccc32)c1 1772634652 OLKUVWHUARJGJE-UHFFFAOYSA-N 485.540 4.485 0 1 JIAF Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)c3nnc(O)o3)cc2OC(C)C)c(Cl)c1Cl 1857631244 CLLQHUXAKYSVQC-JTQLQIEISA-N 482.324 4.249 0 1 JIAF COCCN[C@@H]1C[C@H](c2ccc(F)c(F)c2)N2[C@@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@H]2C1 2356298247 FTFPAKIBHHEAPV-JUJUEEDWSA-N 469.532 4.027 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNCCN4CCOCC4)C=C3C)o2)cc1 2356300638 KQSXDQKTGSPAMQ-ARNLJNQMSA-N 468.642 4.064 0 1 JIAF CC(=O)O[C@H]1C(C)=C(CCC(C)=CCO)[C@]2(C)C[C@H](OC(C)=O)CC(C)(C)[C@@H]2[C@@H]1OC(C)=O 2356656982 QAZUYOWOVDRWER-LQRWWVPMSA-N 464.599 4.273 0 1 JIAF CC(=O)c1ccc([C@@H]2C[C@]34CN(Cc5cccc(C(F)(F)F)c5)S(=O)(=O)[C@H]3C[C@H]2O4)cc1 13879132 LAUKDTAPJQRHEN-LRSLUSHPSA-N 465.493 4.137 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCCN1CCCC1=O 4153484 RDFCHWFPCTYCAZ-VWNXMTODSA-N 487.959 4.098 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N(C)C 4204568 QLXIMHYFFPPLLD-CTNGQTDRSA-N 477.355 4.045 0 1 JIAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1OC 4207561 DPAYJKQNLNJELZ-ICSRJNTNSA-N 481.774 4.356 0 1 JIAF Cc1ccc(C)c(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1 25967205 CCNUHRBZPSRBGO-VPUSJEBWSA-N 455.602 4.070 0 1 JIAF Cc1cc(Cl)cc(CCCOc2ccc(Cl)cc2)c1OC[C@H](O)C[C@@H](O)CC(=O)O 26745681 CIDBDXUSGKOYRA-RTBURBONSA-N 457.350 4.279 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@]12C 28368615 DNPFVBRWZDPKJF-GWPMHENXSA-N 499.696 4.066 0 1 JIAF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](NCCN1CCOCC1)c1ccccc1 34804189 XTOQDJQEIMRZFK-HXUWFJFHSA-N 489.460 4.004 0 1 JIAF COc1ccc(Cn2cnc3cnc(Nc4cc(OC)c(OC)c(OC)c4)cc32)cc1OC 82083212 MPBXLSKRAVCENH-UHFFFAOYSA-N 450.495 4.266 0 1 JIAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 82172376 UDYSIOYNSGPLHQ-VWLOTQADSA-N 481.637 4.430 0 1 JIAF CN1CCC[C@@H]1CCn1c(-c2cccc(O)c2)nc2c(NCCc3ccccc3F)ncnc21 82180639 IXNFQMWAMBQHBP-HXUWFJFHSA-N 460.557 4.477 0 1 JIAF CC(C)(F)c1noc(C2CCN(c3ncnc(Nc4ccc(C(=O)O)cc4F)c3F)CC2)n1 95563642 NMRNIBUKFKAYKO-UHFFFAOYSA-N 462.432 4.168 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C)C[C@H]1C 95692644 AKULYVRZEMKLJR-VBURHUQHSA-N 490.551 4.045 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccccc1 95702316 UFTAWPWKUOWBOI-UNVFRBQDSA-N 477.580 4.240 0 1 JIAF COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)cc1 100705619 KXIAHUNERVFAIL-UHFFFAOYSA-N 461.503 4.267 0 1 JIAF CC(=O)N1CC(C(=O)N[C@@H](CCN2[C@H]3CC[C@@H]2C[C@H](n2c(C)nc4ccccc42)C3)c2ccccc2)C1 102810392 FJHBDQVKBYSSPG-YAOOYPAMSA-N 499.659 4.239 0 1 JIAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 104421160 XXPBRHJWEKIIML-RSXGOPAZSA-N 497.680 4.456 0 1 JIAF Cc1cc(CO[C@H](C)C(F)(F)F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707328 CKAFKIHIMCIZSY-APWZRJJASA-N 486.494 4.390 0 1 JIAF COc1cc(Cl)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1 223541189 PSHOVOIOCRZCGO-UGSOOPFHSA-N 478.805 4.155 0 1 JIAF Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@@H](C(C)(C)C)C3)c12 299831304 JBNLRXGSIJBDMC-LJQANCHMSA-N 479.585 4.096 0 1 JIAF CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\[C@H](C)OC(N)=O)CC1 299847930 ZPBIBYUKZGLPKF-ZBNBMFFVSA-N 460.615 4.321 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(F)c(Br)c4[nH]3)cccc12 586941233 HDODJTXGOWZLNL-UHFFFAOYSA-N 477.359 4.162 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Br)cncc4[nH]3)cc2)cc1 586943920 JKHADVJNECRKDB-UHFFFAOYSA-N 485.363 4.069 0 1 JIAF Brc1cnc(Br)c2[nH]c(CSc3nc(-c4cccnc4)no3)nc12 586967417 WQMNEJOMENWBII-UHFFFAOYSA-N 468.134 4.220 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4cccc5c4c(c3[C@H]2[C@@H]1C(=O)O)-c1ccccc1C5=O 587105022 LRDZGMDZQLTUBW-CUKRAGERSA-N 456.498 4.406 0 1 JIAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334308 DRBVBRXETLFMCM-ZIHSNCGMSA-N 483.536 4.229 0 1 JIAF CCOC(=O)CCC1(CCC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350137 REXNMSQGENEWSU-HSZRJFAPSA-N 458.482 4.316 0 1 JIAF COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587407614 DDQVSXQWXQTZGQ-CLJLJLNGSA-N 461.470 4.021 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(Cn4cc(Br)cn4)c1)[C@@H](C2)C3=O 587416381 AAEOUIZCHPPZOL-JTSKRJEESA-N 455.308 4.200 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC(=O)N2CCCCC2)cc1 587595071 OLDCHOPRYQJUKE-SHQCIBLASA-N 459.498 4.486 0 1 JIAF CCOC(=O)c1ccc(OCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587655987 KJBUJQKJFWYONM-UHFFFAOYSA-N 464.424 4.238 0 1 JIAF COC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802575 NCPAEINDUGDJPH-AMXDTQDGSA-N 459.315 4.245 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Cn1nc(C(F)(F)F)cc1C 587867750 DGQOHSVNKVWSHW-SNVBAGLBSA-N 461.366 4.473 0 1 JIAF COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cn2cc(CC(=O)O)c3ccc(C)nc32)c1 653728717 VHCNYWKLVBKANL-UHFFFAOYSA-N 468.506 4.001 0 1 JIAF COc1ccc2c(c1OC)[C@](CC(=O)C(F)(F)F)(c1ccc3c(c1)OCCO3)N(C)[C@@H](C)C2 962568316 FGTSERTYKXFNHX-PSLXWICFSA-N 465.468 4.117 0 1 JIAF COc1ccc2c(c1OC)[C@](CCC(=O)O)(c1ccc(I)cc1)N(C)[C@@H](C)C2 962634831 XIIRKQYAOKJUMJ-FPTDNZKUSA-N 495.357 4.293 0 1 JIAF COc1cc([C@@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ccc1Br 962669903 QNZATVGNSAWSIY-GOTSBHOMSA-N 455.352 4.368 0 1 JIAF C[C@@H](c1cc(-c2c(F)ccc(F)c2F)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772615913 CWIYZQAGBFOWSB-WIUDPPPLSA-N 450.367 4.320 0 1 JIAF O=S(=O)(Cc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1 1772631661 CJGFBPTTYOTAQL-XMMPIXPASA-N 451.588 4.196 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F 1857634944 ZGWMHBNCDPRDCJ-UHFFFAOYSA-N 471.395 4.014 0 1 JIAF O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cccc(Cl)c2)CC1 1857755311 JJMCGARPVHHMKL-UHFFFAOYSA-N 466.858 4.005 0 1 JIAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@H](c4cccc(Br)c4)C3)cc2)ccn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c2ccccc2)N2CCCN(CCCCN(C(=O)C=Cc3ccccc3)CCCN1)C2=O 2356453255 SJYAYUHCOAQDTC-AREMUKBSSA-N 488.632 4.088 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)[C@H](O)C[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@@]4(C)O)[C@@]1(C)CC3 2356873290 ZEAHJLBPUIFXLS-ODMZWDQNSA-N 496.644 4.401 0 1 JIAF CCCCNC(=O)[C@H](C(C)=O)N(Cc1ccccc1Cl)C(=O)Cc1cc(F)cc(F)c1 205862796 LMILZOUUBMOZLS-QFIPXVFZSA-N 450.913 4.063 0 3 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCc1ccccc1N 767778 QOXDKAGWJIEZPP-GMAHTHKFSA-N 480.362 4.448 0 1 JIAF C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CCCCN1CCOCC1 13806966 VHRIFFSWPSMYNR-UHFFFAOYSA-N 484.963 4.340 0 1 JIAF CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)OC[C@H](Cc1ccccc1)NC(=O)c1ccccc1 14514517 JOOSAYNHLJGJCN-IZZNHLLZSA-N 472.585 4.416 0 1 JIAF biogenic CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@@H](Nc1noc3ccc(Cl)cc13)[C@H](O)C(C)(C)O2 40403865 BYWJSRQTESMLML-UXHICEINSA-N 479.986 4.197 0 1 JIAF O=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1cccc(F)c1 58603519 MYWBIOJEOLWSMX-UHFFFAOYSA-N 455.537 4.120 0 1 JIAF C/C=C/CN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1 72107188 UHJUHNDNYNZSKZ-SNAWJCMRSA-N 467.573 4.150 0 1 JIAF O=C(N[C@@H](COCc1ccccc1)C(=O)NCC1CCCCC1)c1coc(-c2cccs2)n1 82085928 CFRIGJARIZPAPE-FQEVSTJZSA-N 467.591 4.415 0 1 JIAF CCN1CCN(c2nc(NCCc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3n2)CC1 82128793 QWLAEZXJYWPHAS-UHFFFAOYSA-N 455.990 4.097 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)c2ccco2)C1 82199404 AYCQDOHGCZAGLC-BEFAXECRSA-N 453.366 4.345 0 1 JIAF CC1(C)OC(=O)N[C@@H]1CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 95068044 XGIXHZFFXJHXEK-LEWJYISDSA-N 452.507 4.036 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O 95702398 DMMXCSAWZFJMNJ-QZNGNUFOSA-N 499.611 4.244 0 1 JIAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1 95726024 FHRVLXHWRIRKLN-ISJBWFOZSA-N 484.662 4.155 0 1 JIAF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95875603 UFGSLIIBFIKYGC-ZWEKWIFMSA-N 463.622 4.239 0 1 JIAF COC(=O)c1c(CNC(=O)c2ccc(Cl)cc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1 96170260 USOQWORLWWZIFI-UHFFFAOYSA-N 476.916 4.369 0 1 JIAF CNc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1 98085553 SMJZCFDPIHFQDV-UHFFFAOYSA-N 452.526 4.278 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@@]3(C)C[C@H](O)[C@@]2(CO)[C@H](O)C1 100777781 SPCSEMLFKVZFJN-WWPCYKDASA-N 490.725 4.055 0 1 JIAF endogenous,in-man O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@H]3CCc4ccccc4[C@@H]3C2)CC1)c1ccccc1 100846084 ORPLAJNEPSJMDF-IKVMQTKTSA-N 451.636 4.262 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1cccc(F)c1)C2 102070942 HWZSDECUKARGIQ-ZBQZNYHESA-N 466.460 4.197 0 1 JIAF NC(=O)c1nn(-c2cc(F)cc(F)c2)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2 165830835 UXDCLAZWLOELAY-UHFFFAOYSA-N 479.874 4.316 0 1 JIAF NC(=O)c1nn(-c2cccc(N)c2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 165851424 BUYJPYGZZZKNKS-UHFFFAOYSA-N 457.921 4.225 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(=O)N4CCCCC4)cc3)oc2c1 169135198 VAULHWNEMXLJDR-QGZVFWFLSA-N 460.534 4.136 0 1 JIAF CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(CN3CCOCC3)cs2)[C@@H]2C(=O)CCCC2=N1 169690023 LNMOEQURKHRSNS-DQEYMECFSA-N 463.603 4.400 0 1 JIAF Cc1c(N(C)S(=O)(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(CC(C)C)nn1C 199941485 MONXKKKPSCPMRY-UHFFFAOYSA-N 460.688 4.417 0 1 JIAF CC[C@@](c1ccc(C(F)(F)F)cc1)([C@H](C)O)n1ncc2c(NS(C)(=O)=O)cc(F)cc21 200977688 OMWDTIYQEPDYHS-BUXKBTBVSA-N 459.465 4.100 0 1 JIAF Cc1cc(C)c(CNC(=O)c2cc(C3CC(C)(C)NC(C)(C)C3)nc3c2cnn3C(C)C)c(=O)[nH]1 203907288 XCTNAAHSFDICAH-UHFFFAOYSA-N 478.641 4.272 0 1 JIAF COC[C@H]1CCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225121677 MUHCBVZRUASUTD-DZGCQCFKSA-N 495.630 4.080 0 1 JIAF O=C1OCC2=C1[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)c1c(-c3ccccc3)n[nH]c1N2 299857806 DACLFXGJSLOHHE-MUUNZHRXSA-N 460.493 4.146 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299878725 JPJWJYPEKJPWOX-JMJBZYLLSA-N 456.627 4.029 0 1 JIAF CCOCc1ccc(-c2nc3cc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)ccc3[nH]2)o1 586903117 LSWLTELKMVOXSI-UHFFFAOYSA-N 487.604 4.402 0 1 JIAF O=S(=O)(NCCc1nc2ccc(Br)c(F)c2[nH]1)c1c(Cl)cccc1Cl 586942789 KLTQHWINCJGIBI-UHFFFAOYSA-N 467.147 4.292 0 1 JIAF COC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2c1OC 586968878 RHSQUKLGEHDUEE-GJZGRUSLSA-N 493.589 4.207 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2c1 587205587 SUNLCDINMWYYLO-GOSISDBHSA-N 452.621 4.123 0 1 JIAF Cc1nn(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1I 587341543 XYQUPKKHOZRCAB-TZIWHRDSSA-N 492.288 4.459 0 1 JIAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1S(C)(=O)=O 587361491 VCJFIDYTGHJYSQ-ISKFKSNPSA-N 456.491 4.218 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2cc(O)ccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587410759 ZAZREUSYJWXAHU-OKMGNEIESA-N 471.509 4.442 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CN1CCN(C)CC1)(c1ccc(Br)cc1)CC2=O 587458035 PFGHUBVIMPTZEE-DEOSSOPVSA-N 473.411 4.215 0 1 JIAF N[C@H](Cc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)C(=O)O 587575003 HPJBVCSCNHSYON-QZMIQGIBSA-N 481.504 4.252 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587596222 RJWNMWSQYRHPMK-OZXSUGGESA-N 474.513 4.374 0 1 JIAF COC(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587718233 YWYZIQVWLOPFOA-MGNBDDOMSA-N 461.253 4.343 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587758712 DKAPGTREGLKDJZ-LNZPYGSCSA-N 475.402 4.403 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587795184 HVKBMTZIKIIEDV-QKFKETGDSA-N 478.358 4.108 0 1 JIAF CC(C)c1nn(C)c2c1[C@@](C)(c1c(Br)cccc1I)NCC2 962909261 LGWVSAUXGOEAFC-QGZVFWFLSA-N 474.184 4.320 0 1 JIAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963173075 FEBAXIHVUBWDTB-IHBCDOIYSA-N 460.235 4.410 0 1 JIAF CN[C@@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cccc(C)n2)n1 1772634018 HVHBWZXNVDISAT-KRWDZBQOSA-N 454.534 4.107 0 1 JIAF O=C(N[C@@H](c1ccc(Cl)c(F)c1)c1cc[nH]n1)c1ccc2cnc(NC3CCOCC3)nc2c1 1772636662 QDQUDVQVOGEKDS-QFIPXVFZSA-N 480.931 4.256 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O 1857774705 LWGQWSPRPNXAKT-UHFFFAOYSA-N 492.507 4.393 0 1 JIAF O=C(c1ccccc1)N1CCC[C@H](n2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)C1 1857774946 JSHYFCYPEAAONQ-KRWDZBQOSA-N 467.455 4.226 0 1 JIAF COc1ccc2nccc([C@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2n1 3948854 SRUSMBPQXNKIIG-HSZRJFAPSA-N 457.534 4.278 0 1 JIAF C[C@H]1CCC[C@@H](C)N1CCCCCn1c(=O)c(-c2cc(C(=N)N)ccc2O)nc2ccccc21 3981735 MJOCBYOXSDKPPM-KDURUIRLSA-N 461.610 4.486 0 1 JIAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(C(C)C)cc1 4044500 JWIBZNDVVFULHB-IUGKGNRASA-N 451.611 4.491 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4051645 BOKSVNLDZXKAFS-APTRMMRNSA-N 452.913 4.291 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4081416 JSSMKCUENRGRQX-QWFCFKBJSA-N 464.324 4.009 0 1 JIAF O=C(CCCN1C(=O)[C@H](c2ccccc2)Oc2cccnc21)NCCc1c[nH]c2ccccc12 9114927 GVEUYYPAIDCYBN-VWLOTQADSA-N 454.530 4.169 0 1 JIAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)NCc4ccc(OC(C)C)cc4)c32)cc1 9645232 HSCAOJPPUWDMTJ-UHFFFAOYSA-N 472.589 4.470 0 1 JIAF Nc1nc(NCCC2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 34802017 IXNQULBUUMTFHC-UHFFFAOYSA-N 461.591 4.268 0 1 JIAF COc1cc(-n2cnc3cc(-c4ccc(N)cc4)sc3c2=O)ccc1OCCN1CCCC1 40575363 HJPAQFKIYPGCPZ-UHFFFAOYSA-N 462.575 4.180 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=CC(=O)O[C@@H]3O)[C@]12C 40617257 GFVCOFUDIRKTHA-MYCXVFCCSA-N 468.590 4.280 0 1 JIAF C=CCN(C)C(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553294 MEWFJUCKKGFLNP-YMJLIAMPSA-N 460.665 4.322 0 1 JIAF biogenic O=C(NCCCN1CCCC1)c1ccc(CNC(=O)c2csc(Nc3ccccc3)n2)cc1 82081890 NELBKAGHEMHKRE-UHFFFAOYSA-N 463.607 4.032 0 1 JIAF CN(C)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82084728 MSTQUWGFQHAJBS-OAQYLSRUSA-N 484.647 4.023 0 1 JIAF O=C(NCCO)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82210650 FFBCFOMDCPJNFN-JWQCQUIFSA-N 456.627 4.023 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(Cc2ccc(F)cc2)CC1 95868435 VRQTYVVCVISUAM-DEOSSOPVSA-N 494.611 4.316 0 1 JIAF CC(C)N1CC2(CN(Cc3ccc(Cl)cc3)C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872333 OBDOPOTXSUBMFN-UHFFFAOYSA-N 490.991 4.485 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3ccccc3)CC[C@H]21 95889026 LGTVWWUHSFRGEQ-GZGNHOFSSA-N 491.588 4.225 0 1 JIAF COc1cc(-c2cc(-c3ccc([C@@H]4NC(=O)c5ccccc5N4)cc3)nc(N)n2)cc(OC)c1OC 96909909 AEDMHPBWJWLOQC-VWLOTQADSA-N 483.528 4.273 0 1 JIAF O=C(Cc1ccc(Br)cc1)OCCOC1=C(c2ccc(Cl)cc2)C(=O)OC1 96914304 GYZMHZSESQUMAZ-UHFFFAOYSA-N 451.700 4.173 0 1 JIAF CCc1c(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1 101083799 KLYCJMRYFUFNJU-WHPKCEERSA-N 467.654 4.489 0 1 JIAF C[C@@H]1CCCN(c2c(NCc3ccc(C(=O)N4CC=C(c5ccccc5)CC4)cc3)c(=O)c2=O)C1 102986581 UYVHETDOXHHEBU-HXUWFJFHSA-N 469.585 4.061 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCN1CCN(C)CC1 104267915 GZJLALJCYLFRNM-GOTSBHOMSA-N 467.029 4.247 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nc5c(s4)CNCC5)ccn23)c1 139511992 SYYWXUPQJHTGCG-UHFFFAOYSA-N 472.496 4.454 0 1 JIAF Oc1ccc(O)n1-c1nc2n(n1)[C@H](c1ccccc1)CC(c1ccc(Br)cc1)=N2 169688642 PWAMJJXAZIRQBY-KRWDZBQOSA-N 450.296 4.356 0 1 JIAF CN1C(=O)C[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12 203800329 VHTKTKZPDQNTQN-AREMUKBSSA-N 484.466 4.010 0 1 JIAF COc1c(OCC2CC2)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(=O)c3ccco3)cc2)C1 261097079 FOPULDAKFNJLDM-LAUBAEHRSA-N 478.549 4.016 0 1 JIAF O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)nccc2c1 261173497 UGUIRNVQDSIIEV-UHFFFAOYSA-N 452.439 4.279 0 1 JIAF COc1ccc(S(=O)(=O)Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 586921083 WWMDAAMULBEWHQ-UHFFFAOYSA-N 465.247 4.207 0 1 JIAF CS(=O)(=O)c1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 586927043 SUXKZVGEVYMCCH-UHFFFAOYSA-N 461.952 4.088 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)C[C@@H]2CCCC[C@@H]21 586957739 DRZIQKPGGVDVFL-NDXORKPFSA-N 453.564 4.419 0 1 JIAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586962407 REIHUJIFZMUALR-YFKPBYRVSA-N 450.240 4.155 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc4nc(O)[nH]c4cc3[nH]2)c1C=O 586967938 JRVCRYCHXHNIFO-UHFFFAOYSA-N 452.927 4.456 0 1 JIAF CCOc1ccccc1[C@](N)(c1nc2c(I)cnc(Cl)c2[nH]1)C(F)(F)F 587091064 AQPHSJQFNGQIMW-HNNXBMFYSA-N 496.658 4.379 0 1 JIAF Cc1cc(-c2nc3c(O)c(Br)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126345 YDDSPUNHQVNSIQ-UHFFFAOYSA-N 450.236 4.268 0 1 JIAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Cl)cc(Br)c2[nH]1 587204503 ZAWATFZYYBQJIG-CQSZACIVSA-N 452.692 4.421 0 1 JIAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(OCc4ccccc4)cc3[nH]2)c1 587230934 JYWOWCOWQHZLNJ-UHFFFAOYSA-N 472.545 4.089 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Br)ccnc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587238433 DDZUXDJZWVWFDT-FYYVMTAXSA-N 451.365 4.275 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C[C@H]3C[C@@H](O)[C@@H](C2)N3Cc2ccccc2)[C@H]1c1ccc(F)cc1 587337946 NGYYAIIFSAUFGP-GQBVEXEASA-N 459.517 4.427 0 1 JIAF COCCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587546502 OFPCSFRJNRPJAX-HYBUGGRVSA-N 496.313 4.005 0 1 JIAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583103 QEMWLTQZOXUYFX-KAUWBBPJSA-N 466.534 4.179 0 1 JIAF COc1ccc([C@@]2(CCC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587601813 UTZCEJNBWRPQFQ-SHQCIBLASA-N 476.481 4.472 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@@H](N)Cc3ccccc3)c(=O)c3ccccc23)cc1OCC 587670045 SUJJCUAIRNAKKL-QFIPXVFZSA-N 457.530 4.071 0 1 JIAF C[C@H]1COc2c(F)c(F)cc3c2N1C=C(C(=O)O)[C@@]31N[C@H](C)Cc2cc(Br)c(F)cc21 587739274 VAKKJPIZQFKDQG-BNMUBRSASA-N 495.295 4.214 0 1 JIAF COc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCC(=O)O 587792943 MDJRAYOVOXSCFA-XUSGNXJCSA-N 452.320 4.248 0 1 JIAF COc1cc(OC)c2c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(C(=O)O)[nH]c2c1 587808545 ZQAFOBXCNRGDRA-HOGDKLEQSA-N 463.303 4.409 0 1 JIAF CCOC(=O)[C@H](C)C(=O)c1ccc([C@@]2([C@@H](C)C(=O)OCC)NCCc3cc(C)c(F)cc32)cc1 962381404 YDTCBHPCWUUKOO-DLEQGYHRSA-N 469.553 4.105 0 1 JIAF C[C@@]1(c2cc(Cl)ncc2Br)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962627520 GMLUMEWNVGVUPM-XJKSGUPXSA-N 465.653 4.259 0 1 JIAF COc1ccc([C@H]2Oc3c(ccc(OC)c3OC)[C@@]3(NCCc4c3sc(C)c4C)C2=O)cc1 963032815 VMVSCGYQQVRBKD-QFQXNSOFSA-N 465.571 4.483 0 1 JIAF CC(=O)Oc1c(C)c(C)c(OC(C)=O)c(CC[C@]2(C)NCCc3c(C(=O)O)cccc32)c1C 963122414 MXRNSNCIEQRIRN-SANMLTNESA-N 453.535 4.154 0 1 JIAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCC2)C(=O)[C@H]2CC[C@H](O)CC2)c1 1772585135 ARVODMWJFOPEJI-WAZKJVCRSA-N 481.681 4.066 0 1 JIAF COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12 1772608690 VWCKDLAMHWKXFJ-HXUWFJFHSA-N 457.578 4.177 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@H]32)c1 1772622694 SBLUXTRIVHCWDF-HRAATJIYSA-N 462.941 4.111 0 1 JIAF CCN1CC[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)C1 1857603778 CWTNTEMJCPNJRF-DEOSSOPVSA-N 468.601 4.164 0 1 JIAF CN(C)CCN(C)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F 1857752931 NAILWPQZDDTXHZ-UHFFFAOYSA-N 477.268 4.086 0 1 JIAF CN(c1ccc(F)c(Cl)c1)c1nn(C2CC2)c2ccc(S(=O)(=O)N3CCC(O)CC3)cc12 1911582551 QOORISYXXQAVAS-UHFFFAOYSA-N 478.977 4.077 0 1 JIAF C[C@@]1(CO)[C@H]2Cc3sc(-c4cccnc4)nc3[C@H](CC(=O)Nc3nccs3)[C@@]2(C)CC[C@H]1O 2356311758 OBBGGYSHOXOLDG-BNOJUDLCSA-N 484.647 4.106 0 1 JIAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 765551 GYIOVSIXOXDSLG-XMMPIXPASA-N 495.595 4.219 0 1 JIAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 4055364 TYJLBHFLSORKDM-PKOBYXMFSA-N 469.738 4.486 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4075571 YEYHFNDNGNZLOL-PBWSGDRGSA-N 496.611 4.296 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 4154373 FPYUGIKJUVVRLF-ILBGXUMGSA-N 464.518 4.146 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4208411 LXADNZSQJWVWHX-ZWSUVBHBSA-N 464.949 4.160 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4310390 FBMYBPFDONMKGL-IFMALSPDSA-N 478.351 4.353 0 1 JIAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@H](NC(=O)Nc3nccs3)CCc3ccccc32)c1 13798821 VVZDLSQBFMXHTG-HXUWFJFHSA-N 492.605 4.343 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCc3ccccc3C2)[C@@H]1c1cn(C)c2ccccc12 20154172 NHPOPKUOHPQNHJ-WDYNHAJCSA-N 492.623 4.263 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@H]4[C@H](C2)N(CC2CCC2)CC[C@]341 26003241 UBWFIYNSACRSOO-IYGIIXAHSA-N 489.656 4.117 0 1 JIAF CCN(C)CCN1C(=O)[C@@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 34595883 XRCCVNITYUHQDQ-VXKWHMMOSA-N 462.999 4.412 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)/C=C/c2ccccc2OCC)C1 82198449 KYGPMVPVAXFNED-IRZONMJZSA-N 468.569 4.340 0 1 JIAF COc1c(O)cc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O 84632636 IZMSMYAPBBZFQP-FTYZGRDISA-N 470.518 4.430 0 1 JIAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2cccc(F)c2)C1 95580372 CTZGJJMQNFTTLP-ZNRZVBFGSA-N 458.537 4.344 0 1 JIAF CCC[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 95588234 UOKRJODYISPCKA-WTOXNGCTSA-N 453.623 4.168 0 1 JIAF Cc1c(CCO)sc[n+]1CCCCc1ccc(CCCC[n+]2csc(CCO)c2C)cc1 95593640 ZPYCIMWJHAASLE-UHFFFAOYSA-N 474.736 4.117 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C 95690690 PRTUIZBAVMDHAZ-FYQCMVGJSA-N 493.648 4.084 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95708854 RWSLHDGTQNPOLJ-ANSQWYIGSA-N 495.570 4.379 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95716277 KSDXIMXOHJRZIS-MHPIHPPYSA-N 467.585 4.140 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cc(F)ccc3F)cc2)c1 100101803 OCPRQLDZFFJTQD-QEIWAGNOSA-N 476.527 4.305 0 1 JIAF COc1cc(F)ccc1Oc1nc2ccccc2cc1C(=O)Nc1cccc(S(N)(=O)=O)c1 143210354 MPZBRNMRMFFRER-UHFFFAOYSA-N 467.478 4.075 0 1 JIAF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN 169628191 MTNRBVAOFPGYKP-AMKDCIQSSA-N 463.552 4.406 0 1 JIAF COCc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696104 CWLPUGYCZCEVRS-XZOQPEGZSA-N 464.587 4.215 0 1 JIAF CCOCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169696571 FZVDJKNMPQFWSB-XZOQPEGZSA-N 462.502 4.213 0 1 JIAF CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 200642789 NKPUGGGBMRQIKB-UHFFFAOYSA-N 464.566 4.364 0 1 JIAF O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc(F)c4c3OCO4)cc2)c1 205634285 KMVGNUMEHKWAMW-QFIPXVFZSA-N 463.461 4.490 0 1 JIAF CC1(C)O[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)CC[C@@H]1O 255273047 VIOYSPVPEAYUTR-UOUCMYEWSA-N 490.725 4.437 0 1 JIAF CC(=O)N1N=C(C2=C(c3ccccc3)[C@@H]3C=C(Br)C=C[C@H]3NC2=O)C[C@H]1c1ccco1 299882434 PSUOXXJHBIEOEZ-GGPKGHCWSA-N 478.346 4.346 0 1 JIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccc(F)c(Br)c2[nH]1 586954034 YPRNKWSDJODMPW-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF COC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2c1OC 586968881 RHSQUKLGEHDUEE-HUUCEWRRSA-N 493.589 4.207 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348001 GCFDEAIUUZGWQM-RPLLCQBOSA-N 478.472 4.317 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1ccc(Br)cc1)CC2=O 587457371 HMHNFCHKPURIOB-QFIPXVFZSA-N 461.308 4.100 0 1 JIAF CCOC(=O)C[C@]1([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587517804 VOGXUOIMSAUQHW-DWXRJYCRSA-N 457.567 4.480 0 1 JIAF CS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(Br)c1 587657631 BPRFZDRIQCNPPN-UHFFFAOYSA-N 491.313 4.497 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cnc3c2OCCO3)N1 587677644 AWRQDZWRIFJTSJ-ANRSDYALSA-N 458.125 4.141 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587771026 UWVGWNHMFGFASZ-XZRIDHLOSA-N 459.359 4.367 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2 587867669 BWAWSCGDIBDWRB-YMTOWFKASA-N 474.365 4.165 0 1 JIAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)CSc2ccc(F)cc2)CC1 621432771 VCCCEAYWQKEGDR-IYARVYRRSA-N 450.963 4.194 0 1 JIAF Cc1ccc([C@@]2(c3ccc(CN4CCN(C)CC4)cc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1C 962899034 PZMAQGMVIVNXIT-MFMCTBQISA-N 487.619 4.081 0 1 JIAF O=C(O)c1cc[nH]c1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963030816 VGADJXGENXNBCQ-RXVVDRJESA-N 463.877 4.089 0 1 JIAF COc1cc2c(cc1OC)[C@](C)(c1sc(O)nc1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809535 XLBNPPAWCWPOHJ-AREMUKBSSA-N 491.569 4.187 0 1 JIAF CC[C@@H](C)NC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772586762 XEJBTVGSMORYRM-GPMSIDNRSA-N 480.531 4.326 0 1 JIAF COc1cc(-c2cncc(-c3ccc(N4C[C@H](C)N(C)[C@H](C)C4)cc3)c2C)cc(F)c1C(N)=O 1857534429 JPQGOEWSQSKKFQ-CALCHBBNSA-N 462.569 4.499 0 1 JIAF CCCCN1CCN(c2ccc(S(=O)(=O)Nc3cccc(Br)c3)cc2)C1=O 1857650772 YDQYFRBCRJYRMK-UHFFFAOYSA-N 452.374 4.292 0 1 JIAF COc1cc(/C=C/C(=O)NCCCCN=c2c3c([nH]c4ccccc24)CCCC3)cc(OC)c1O 1857757323 NXYHHIQZPMUETJ-BUHFOSPRSA-N 475.589 4.280 0 1 JIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356322556 OWCUZQVDHKNHQP-JSPVAHSNSA-N 484.710 4.172 0 1 JIAF O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccccc2)cc1)c1cccnc1 13733177 CPFQQGFWCIINTC-YSURURNPSA-N 450.560 4.289 0 1 JIAF Cc1ccc(C)c(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1 13779037 CCNUHRBZPSRBGO-AHKZPQOWSA-N 455.602 4.070 0 1 JIAF c1ccc([C@H](c2nccs2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 26506765 DXCNVFADSDJNTL-JOCHJYFZSA-N 453.575 4.184 0 1 JIAF O=C(O)C[C@H](c1cnc[nH]1)N(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl 28130218 OEZOBCNXXBNPAD-CQSZACIVSA-N 492.381 4.367 0 1 JIAF O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1 34074401 ILMFKXVUHOLDBJ-YMPXZSTISA-N 463.543 4.300 0 1 JIAF CCCN(CCC)C(=O)c1nnc2c(C(=O)N(CC)CC)c(NCC(C)C)c3cccnc3n12 40954947 XAVMVDZAYPRAIO-UHFFFAOYSA-N 467.618 4.090 0 1 JIAF CCCC(CCC)C(=O)OC[C@@]1(CO)C/C(=C\c2ccc(F)c(Br)c2)C(=O)O1 42875990 DIHDXOLSPSSBPF-JUALLIRVSA-N 457.336 4.409 0 1 JIAF COc1ccc(-c2ccc(CNCc3ccc(F)cc3)cc2)cc1S(=O)(=O)NCCN1CCCC1 45209868 AIJHTRBKEVQBJU-UHFFFAOYSA-N 497.636 4.165 0 1 JIAF CC(C)c1ccc(COc2cc(NC(=O)Cc3ccncc3)ccc2N(C)S(C)(=O)=O)cc1 45288625 SLKFFFPHPYSLPQ-UHFFFAOYSA-N 467.591 4.361 0 1 JIAF CO[C@@H]1O[C@H](COc2cccc(C(C)C)c2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(OC2CCCCC2)cc1 49053366 OXXQOFGSXZPZQM-RKFAPSRVSA-N 486.605 4.441 0 1 JIAF O=C(c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1)N1CCN(N2CCCC2)CC1 64548908 WQHXIMCGFHBRFN-UHFFFAOYSA-N 492.527 4.102 0 1 JIAF Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccc(Cn6cccn6)cc5)[nH]c34)CC2)no1 66113384 SBFGQMLEZYPNRY-UHFFFAOYSA-N 488.983 4.142 0 1 JIAF CC[C@@H](C)Nc1ncc(C(=O)NCCc2ccccc2OC)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144925 QASSNEZOKODYHC-QGZVFWFLSA-N 494.592 4.361 0 1 JIAF CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccccc4)ccc3=O)c2)CC1 96909788 NFPYJBBTAYEVLC-UHFFFAOYSA-N 487.604 4.071 0 1 JIAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(C(F)(F)F)c1 101136003 DXBQPSXDZNXQGA-OAHLLOKOSA-N 479.430 4.155 0 1 JIAF CNc1ccc(-c2nc(=O)n([C@H](C)C[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131434 QGNMSXUYMPGHQV-BEFAXECRSA-N 485.548 4.172 0 1 JIAF NC(=O)c1c(F)ccc(O[C@@H](CO)c2nc(-c3ccc(Cl)cc3)c(Br)o2)c1F 103232908 XEHMZJXZTRXASU-LBPRGKRZSA-N 473.657 4.247 0 1 JIAF Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncc3)cc2c1 115831359 KHBDSUQMGXRFJV-UHFFFAOYSA-N 451.486 4.259 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2ncccc2c1 116881031 ATHCQCSSVYPJIN-PEPAQOBHSA-N 485.632 4.066 0 1 JIAF CCC(CC)[C@H]1[C@@H](C(=O)c2ccc(C(=O)N(C)C)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 139268166 ZOLTUYLGRNXDDG-ZEQRLZLVSA-N 487.556 4.263 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccccc3OC3CC3)c2)c2cncnc21 169707641 KTXWZMBGJSZCGA-UHFFFAOYSA-N 455.518 4.361 0 1 JIAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ccc(Cl)cn3)cc1[C@]21N=C(C)C(N)=N1 169708553 QQULQSVUDLAXCV-FXLJNVFASA-N 451.958 4.103 0 1 JIAF Cc1oc(-c2ccc(F)cc2)nc1CN1CCC(C(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)CC1 205361049 JTHCQVJMFLACEM-BGYRXZFFSA-N 470.633 4.485 0 1 JIAF O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccc2ccccc12)c1ccc2ccccc2c1 211939174 AIGUSIWKFWYHIE-UHFFFAOYSA-N 492.623 4.147 0 1 JIAF CC(C)NC(=O)NC[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225113189 ZEHFUFWFWXRBLU-LBPRGKRZSA-N 468.608 4.150 0 1 JIAF CC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 255273463 VPFFDNDJDXYGTG-QVCYJBAMSA-N 452.591 4.466 0 1 JIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4cc5c(cn4)CCN(CCO)C5)nc32)CC1 261083605 CDKUUJPCCTYLGH-IRJFHVNHSA-N 457.582 4.220 0 1 JIAF Cc1c(Br)cnc2[nH]c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc12 586937214 LBGYYVSMUYGHAQ-AWEZNQCLSA-N 457.781 4.358 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 586951131 IOBMVURKQIVPLG-UHFFFAOYSA-N 460.275 4.452 0 1 JIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)s1 587023506 DZLLPVFMMHRSGZ-UHFFFAOYSA-N 494.293 5.013 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337688 MIQOULAWUOQIJK-SEMBYVAVSA-N 469.509 4.427 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1c(O)c(OC)cc(Br)c1Br)[C@@H](C2)C3=O 587414098 SBHRLQFLEJKYHG-NIVTXAMTSA-N 470.113 4.423 0 1 JIAF CCOC(=O)c1nocc1[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588288 SEBSXFKAGCGQMT-WXVAWEFUSA-N 487.464 4.471 0 1 JIAF CCn1nc(C)c2c(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)cc(C)nc21 587656322 JXCVVZYJWCLZDW-UHFFFAOYSA-N 459.456 4.412 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(O)ccc(N)c12 587747039 OSRWEHALWDEYBO-RULNZOCKSA-N 453.311 4.247 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832343 BMOIJSZZEHGZAP-QKVFXAPYSA-N 450.304 4.002 0 1 JIAF CCOC(=O)COc1c(Br)cc([C@H]2NCCc3cc(C)c(F)cc32)cc1OC 962370987 FUEKLRIUKRYPHB-HXUWFJFHSA-N 452.320 4.082 0 1 JIAF C[C@@]1(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962547 WBSZUHZZGWHTAB-QHCPKHFHSA-N 472.463 4.160 0 1 JIAF CC(C)(C)C1(C(C)(C)C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963670412 ZZYWKCIZPBNGGA-VXKWHMMOSA-N 452.595 4.088 0 1 JIAF O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)cc(F)c1 1772589223 YVADVWYZGONKAS-UHFFFAOYSA-N 484.478 4.440 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](N4[C@@H](C)CCC[C@H]4C)C3)cc2c1 1857574492 JBFKVTHGUWWAGO-UNVFRBQDSA-N 474.605 4.250 0 1 JIAF Cn1cc2c(n1)CCC[C@H]2N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1 1857639868 QFPZYAHHNKMSAE-GOSISDBHSA-N 462.545 4.119 0 1 JIAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@H](C)[C@H](C)[C@@H]2O 2356438527 IVULARSTEOYXEB-GHMXQYRFSA-N 476.522 4.026 0 1 JIAF Cc1ccccc1CN[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356686141 UIEXIZFKSWMEAY-YCAMKHIRSA-N 471.523 4.161 0 1 JIAF O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@@]21CC(c2cccnc2)=NO1 13660514 IFNPKHCPMVTMPY-VWLOTQADSA-N 477.904 4.142 0 3 JIAF O=C(CC1CCCC1)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1 95602737 AMXGWCMJIJSVJQ-AHWVRZQESA-N 496.051 4.428 0 3 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 100074812 SWTDXMBCOHIACK-SXYXGXDYSA-N 468.546 4.220 0 3 JIAF in-vitro C[C@@]12C(=O)N(c3ccccc3C(=O)NCc3ccccc3)C(=O)N1CCc1c2[nH]c2ccccc12 2110676 UWPNWKNHDZMYSI-MUUNZHRXSA-N 464.525 4.338 0 1 JIAF biogenic COc1ccccc1[C@H]1CN2C(=O)CN(CCc3ccccc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2138623 MQYRUOZOEGQCPD-WVXBCFDCSA-N 479.580 4.451 0 1 JIAF biogenic COc1ccc(Br)cc1-c1onc(-c2ccccc2Cl)c1C(=O)NCCOCCO 2482101 JYWGWGMJJSDCQA-UHFFFAOYSA-N 495.757 4.172 0 1 JIAF CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1OC 15956363 MNRHCCKAGSSPIQ-AJTFRIOCSA-N 485.540 4.053 0 1 JIAF biogenic COc1cc(OC)c([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)cc1OC 19901228 NXUQELIHCQUIFW-HSZRJFAPSA-N 470.566 4.016 0 1 JIAF Cc1c(C(=O)NCCCN2CCN(C)CC2)oc2ccc3c(c12)[C@H](O)CC1(CCCCCC1)O3 20388499 JGZFLZDYVWYXOU-HXUWFJFHSA-N 469.626 4.017 0 1 JIAF CCCCN(C1CCN(C)CC1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1 20581280 FQLRXHPFFXJZBA-UHFFFAOYSA-N 451.536 4.307 0 1 JIAF C[C@@H](NC(=O)Cc1ccc(N(C)C)cc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26572093 GZAJYLINTCOBNL-KBMIEXCESA-N 490.625 4.423 0 1 JIAF CC(C)c1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2N)cc1 27411646 PSDVGTMXSQDHMJ-NQIIRXRSSA-N 467.516 4.367 0 1 JIAF CCN(CC)CC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(Br)cc1 35033977 PPPJYXZGMAMIBK-HSZRJFAPSA-N 461.400 4.282 0 1 JIAF CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCO)nc2s1 45245534 DWVXAWSBAQFJDD-UHFFFAOYSA-N 487.629 4.287 0 1 JIAF Cn1nc(-c2ccc(CN[C@H]3CCc4ccccc43)cc2)c2cnc(NCCN3CCCC3)nc21 45302399 RZKJYBRWPSTGHW-VWLOTQADSA-N 467.621 4.315 0 1 JIAF Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CCCC4)cc3)nn3cccc23)n[nH]1 72179046 QKYQHNYADWTLSP-UHFFFAOYSA-N 462.583 4.126 0 1 JIAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187496 ORVHLKKFIVRSRK-SFHVURJKSA-N 460.557 4.102 0 1 JIAF O=C(OCCCCn1c(C2CC2)nc2c(NCCc3ccc(F)cc3)ncnc21)C(F)(F)F 82187632 DVCJHYLLQZVYAD-UHFFFAOYSA-N 465.451 4.383 0 1 JIAF O=C(c1c(F)cccc1F)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196264 WJRVDKOWJDAQDD-UHFFFAOYSA-N 466.410 4.031 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 95681110 JIQMGVTUKPZWRD-MHPIHPPYSA-N 485.600 4.180 0 1 JIAF COC(=O)c1sc(-c2cccs2)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C 103298513 YRIXELZZXQYYGD-SNVBAGLBSA-N 482.992 4.453 0 1 JIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N(C)C)nc12 166199723 RQJNFPBGSZHQGI-UHFFFAOYSA-N 482.470 4.391 0 1 JIAF COC(=O)c1cc(OCCCCOc2ccc(NC(=O)Cc3ccccc3)cc2)cc(C(=O)OC)n1 169327765 VZWKYSWLSRSEEC-UHFFFAOYSA-N 492.528 4.074 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CCC2)CC[C@]341 169365585 UBWFIYNSACRSOO-TYICSIHLSA-N 489.656 4.117 0 1 JIAF C/C=C(/C)C(=O)OC/C(=C\C)C(=O)OCc1ccn2c1[C@@H](OC(=O)/C(C)=C\C)C[C@H]2OC(C)=O 238741235 DYLUSUNCJYDAKT-IFZKGCBVSA-N 473.522 4.003 0 1 JIAF CC(=O)O[C@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@@H]4O[C@@]43[C@]12C 238750450 LRBBSLBUKSJIDD-IRHWICPTSA-N 482.573 4.356 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586965993 BBTJBVIAIINGPO-UHFFFAOYSA-N 496.662 4.451 0 1 JIAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Br)c(F)c(F)c2[nH]1 587120962 LEYDBTJMRVYEPG-UHFFFAOYSA-N 476.203 4.028 0 1 JIAF COC(=O)c1cc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2cn1 587170429 BWKFNMJVRHCUPG-UHFFFAOYSA-N 460.874 4.005 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3cccc(-c4cccc(C(=O)NC)c4)c3)[nH]c2c1 587235001 KMDUKIDVVSRZNN-UHFFFAOYSA-N 476.602 4.211 0 1 JIAF CCOc1ccc([C@@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587355339 XIDWIWRACFHEKC-SHQCIBLASA-N 478.472 4.317 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587543756 JCHZPYXIZOAAHV-NHHGNSOHSA-N 484.350 4.304 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCO)cc2Br)N1 587676028 DTLOOXLEMSPJEI-MGNBDDOMSA-N 459.153 4.345 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3c(cc2Br)NC(=O)CO3)N1 587680937 PEAIKJGZLFOCCG-UGZDLDLSSA-N 484.163 4.479 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(Cl)ccc12 587700159 RWOGYRMREYWMGV-WVDJIFEKSA-N 451.723 4.438 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(Cl)s2)N[C@H](C)Cc2cc(Br)c(F)cc21 587846844 IOLUPZURLLQTBS-DYBLOJMWSA-N 460.752 4.479 0 1 JIAF Cn1[nH]c2ccc(-c3ccnc([C@H](Cc4ccccc4)NC(=O)[C@H]4CC[C@H](CN)CC4)c3)cc2c1=O 653727896 HZDUYNOJLIIRJV-IZVMNLJQSA-N 483.616 4.094 0 1 JIAF Cc1ccc2c(c1)[C@@]1(C(C(=O)O)=CN2C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962640968 RXNRTWCGMWGMQB-RNWIMVQKSA-N 451.570 4.404 0 1 JIAF COc1ccccc1[C@@]1(C[C@@H]2CCC[C@H]2C(=O)O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979544 STGHOXGJFJQXDR-TYOOCMKMSA-N 479.907 4.360 0 1 JIAF N=C(N)c1ccc(C[C@H]2NCCn3c2nc2cc(C4(C(=O)N5CCCCC5)CCCC4)ccc23)cc1 1772629957 SKHSFQDFSNIGLL-XMMPIXPASA-N 484.648 4.032 0 1 JIAF C[C@@H](C(=O)Nc1cncnc1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772643401 SQGWFWQUUGGPSF-HFJQGTKSSA-N 495.530 4.306 0 1 JIAF CN(CCCc1nc2ccccc2[nH]1)C(=O)[C@@H]1[C@H]2CN(CCc3ccc(C(F)(F)F)cc3)C[C@H]21 1857553482 CVZMEZGHRGDDMZ-GZOXUSKESA-N 470.539 4.393 0 1 JIAF CCCCS[C@@H]1C[C@@H](c2ccc3c(c2)OCO3)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857581837 HMRYEXYFDTUVFL-ZRCGQRJVSA-N 491.631 4.462 0 1 JIAF C/C=C/C(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1 1857621733 PQUKVMAVTZDURV-ONEGZZNKSA-N 457.582 4.099 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043621 KQKPBYRRLIWONW-FBPBVXOASA-N 459.949 4.057 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3OC)cc2n(CCC)c1=O 13678767 ASTMNXJEZUYDPX-UHFFFAOYSA-N 490.560 4.004 0 1 JIAF Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2COc2cc(O)ccc21 13687323 HHZVWPWCVTUAFM-NDEPHWFRSA-N 473.525 4.246 0 1 JIAF COc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)O)c1 13833946 FTSUKTUNZNZOER-QZTJIDSGSA-N 496.457 4.360 0 1 JIAF CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccc(OC)cc2)=NN1 28770828 DKOGUKXAFVQYHH-UHFFFAOYSA-N 476.403 4.413 0 1 JIAF O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCN[C@H](CCO)C3)cc12 29321658 AMGPQKPUEYAJPL-JOCHJYFZSA-N 450.579 4.055 0 1 JIAF CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccccc3Br)ccc2O1 40620242 LBKLQKROMUZWLU-UHFFFAOYSA-N 487.375 4.472 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccco2)cs1 82069029 AYVDPDQMEOSHDF-OAQYLSRUSA-N 475.570 4.459 0 1 JIAF Nc1ccccc1CNC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072011 UAJBUYPYFNUICC-UHFFFAOYSA-N 486.372 4.008 0 1 JIAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081250 YQPMHKQWKWGFBH-HNNXBMFYSA-N 479.480 4.470 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc(Cl)cc1)CC31CN(CC2CC2)C1 95865030 HNTQRHODCOXOCC-DEOSSOPVSA-N 466.025 4.353 0 1 JIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2ccc3c(c2)OCO3)[C@@H]1CO 95878178 GRGSXQJASNVNJF-UVWWXKGLSA-N 460.505 4.236 0 1 JIAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 95900042 SJZOBQPULFHEFI-DFICYWPVSA-N 497.567 4.303 0 1 JIAF C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O 96177693 PJZAQJHQXMSDGY-VEYLPCSISA-N 455.480 4.188 0 1 JIAF Cc1cc(-c2cn(CC(=O)N3CCN(c4ccccn4)CC3)c(-c3ccccc3)n2)ccc1F 96284542 VWXOCUJRVXMYKN-UHFFFAOYSA-N 455.537 4.408 0 1 JIAF CCOc1ccc(-c2nn(-c3ccccc3)cc2C2=NO[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 101819967 RMEOYYXZIVFGCS-ZEQKJWHPSA-N 478.508 4.231 0 1 JIAF COc1ccc(S(=O)(=O)c2ccccc2Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)cc1 103237977 SHEXQRJHEIFJSG-UHFFFAOYSA-N 476.554 4.375 0 1 JIAF O=C(Nc1ccnc(C(F)(F)F)c1)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103303354 UEOZBGRWGZEYED-UHFFFAOYSA-N 450.327 4.059 0 1 JIAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@H]2c2cccc(Cl)c2)nc1C 110748163 JDMOETRTZCFBLV-HZPDHXFCSA-N 472.906 4.031 0 1 JIAF Cc1sc2c(c1CC(=O)Nc1nc(-c3ccc(Cl)c(Cl)c3)cs1)c(=O)n(C)c(=O)n2C 139413986 QSBZGESBJYBOBP-UHFFFAOYSA-N 495.413 4.219 0 1 JIAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)n[nH]3)cc(OCCN3CCCCC3)n2)on1 139607773 XUPLIFKAFMHWBZ-UHFFFAOYSA-N 466.590 4.409 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)no1 169695763 OKGLRRWUCOZLDR-RTBURBONSA-N 487.434 4.442 0 1 JIAF C[C@@H](O)c1cc2c(cc1NC(=O)c1cnn3c1N[C@H](c1ccco1)C[C@H]3C(F)(F)F)OCO2 195439608 PUIFCMSZCUVAIO-RHXQLXPWSA-N 464.400 4.171 0 1 JIAF COC(=O)c1cc([C@H](Nc2nc3ccc(OC)cc3s2)P(=O)(OC)OC)ccc1O 207104634 UFYZZKPXXAXJHI-QGZVFWFLSA-N 452.425 4.394 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]2c2noc(-c3ccccc3OC(F)(F)F)n2)c1 218109639 WBZDMZRGDRRDCR-KRWDZBQOSA-N 470.411 4.112 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583074 QBCDFHZIRYPBKY-INXRYCJYSA-N 497.544 4.303 0 1 JIAF COc1ccc([C@]2(c3c(N)nc4n3CCC4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588410 QJBKULFFWOQZAT-CUNXSJBXSA-N 469.497 4.031 0 1 JIAF COC(=O)[C@]1(c2ccccc2Br)N[C@@H](C)Cc2ccc(F)c(Br)c21 587675477 BUUYMXNGZRJXTD-XTZNXHDOSA-N 457.137 4.302 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)cnc3c2OCCO3)N1 587677660 AWRQDZWRIFJTSJ-AYVTZFPOSA-N 458.125 4.141 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C[C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587762796 UTSBJTQXIUXCNN-MFLXSWDHSA-N 457.384 4.364 0 1 JIAF CCOC(=O)[C@]1(c2c(OC)ccc3ccccc23)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962759171 BJKXRWFATUISGR-CYFREDJKSA-N 457.448 4.301 0 1 JIAF Nc1ccc(C2(c3ccc(N)cc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962931596 XKFYOLCZPHRVAF-SANMLTNESA-N 467.525 4.240 0 1 JIAF CCO[C@H]1C[C@]2(c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)C1(C)C 963066667 PSGJUCZORYRDAB-RNVDEAKXSA-N 472.582 4.196 0 1 JIAF CC(=O)OC[C@]1(c2ccc(F)cc2F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192866 PKWPVTOGORTIKD-PKOBYXMFSA-N 463.786 4.043 0 1 JIAF Cc1ccn(CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)n1 1772592434 RLVPJHQAQHSEHQ-XYWHTSSQSA-N 467.589 4.417 0 1 JIAF CC(C)Oc1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2F)CC1 1772631212 NTKYBAQRYBFBAN-UHFFFAOYSA-N 470.994 4.088 0 1 JIAF COc1c(Br)c2c(c(OC)c1OC)-c1cc3cc(CO)[nH]c3cc1[C@@H](NC(C)=O)CC2 1857748792 XSJCIXPQXBYXIV-KRWDZBQOSA-N 489.366 4.239 0 1 JIAF CCCCCNC(=O)c1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 1857756766 RVBJGCQPJIDFAP-UHFFFAOYSA-N 480.561 4.179 0 1 JIAF COc1ccc(CN2C(=O)[C@H](CC(=O)NCc3cccc4ccccc34)CC(C(=O)N(C)C)=C2C)cc1 61923362 CEJHXNDKKDKHML-DEOSSOPVSA-N 499.611 4.266 0 3 JIAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760715 XPEDHGXOCFJQLD-FPOVZHCZSA-N 459.656 4.337 0 1 JIAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccsc3)ccc(F)c12 3648910 XFOWEKUCAOAHPD-UHFFFAOYSA-N 461.518 4.203 0 1 JIAF COc1c(CC=C(C)C)cc2c(c1O)C[C@@H](C(C)(C)O)[C@@H]2CC(=O)c1c(O)cc(O)cc1O 13461254 ZCVGLTYGHRXWLX-IEBWSBKVSA-N 456.535 4.326 0 1 JIAF biogenic Oc1ccc2c3c1O[C@H]1c4ncc(NCc5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13487525 SEGZUCCHONUCHO-QVDUQQMDSA-N 481.596 4.098 0 1 JIAF CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1 13505675 FWYZPYSPSUEVGS-HSZRJFAPSA-N 458.559 4.032 0 1 JIAF COC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 14951014 XIAQRAMGKZHVGC-CZTZKLFOSA-N 463.603 4.360 0 1 JIAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N21 15955852 GOYNEORKEKYKKI-YIXXDRMTSA-N 469.516 4.201 0 1 JIAF biogenic CC(C)(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)cc1 25432885 VFRPQIUMCDLWQW-PDGJWGCVSA-N 464.522 4.230 0 1 JIAF biogenic O=C1CC[C@](c2ccc(F)cc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 40957721 BUEUGBNZNPHBIF-QHCPKHFHSA-N 459.359 4.175 0 1 JIAF COc1cc(NS(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)c(C(=O)O)cc1OC 45244984 YEJHBBQMYSWFDC-UHFFFAOYSA-N 493.541 4.115 0 1 JIAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45254320 QKEQDXYUUYYDDR-VKINHPFQSA-N 484.976 4.026 0 1 JIAF CN(C)C(=O)CN[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66099524 PXDPQCKNTONDGA-FQEVSTJZSA-N 475.589 4.493 0 1 JIAF Cc1ccc(CNc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)n2)o1 82139705 BUDZRSBFMRSXDG-UHFFFAOYSA-N 460.465 4.455 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cc(OC)c(OC)c(OC)c1 82216668 FRJIDLYJMPVPNP-INIZCTEOSA-N 482.556 4.491 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@@H](C)NC[C@@H]1C 95686821 GLSDMRJECUHNNS-DMPWYTOCSA-N 474.989 4.078 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C)C[C@@H]1C 95687680 HVHQVBJDPAEICM-KXNSMUHISA-N 490.551 4.045 0 1 JIAF CCC[C@@H](Nc1cncc(-c2ccc(NC(=O)C3CCNCC3)c(OC)c2)n1)c1cccnc1 136122021 RUVSWPINKDIVRV-OAQYLSRUSA-N 460.582 4.439 0 1 JIAF COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C(F)=C/CN(C)C 145273201 DKOJJTJTHLDNCA-APSNUPSMSA-N 474.334 4.498 0 1 JIAF COc1ccc([C@@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1 169334316 YINQEOZMVIHPFU-ZRBLBEILSA-N 478.549 4.344 0 1 JIAF Cc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CF)c12 169708403 MSTGHQNKKCBXMZ-CYBMUJFWSA-N 475.565 4.443 0 1 JIAF Cc1cc(C(=O)N2CC(Nc3ccccc3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12 200260225 ISYFJMFXZCYZQZ-UHFFFAOYSA-N 472.570 4.281 0 1 JIAF c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1cc2c(cn1)[nH]c1ccccc12 200688655 QMTFUVUSNZNLQR-MHZLTWQESA-N 454.622 4.286 0 1 JIAF O=C([C@@H]1CCCO1)N1CCN(Cc2ccc(-c3nc4ccnc(O)c4cc3-c3ccccc3)cc2)CC1 261111407 ICIQNODGEHCZDO-MHZLTWQESA-N 494.595 4.493 0 1 JIAF NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Cl)s2)c1 473114360 NAZIFXDTJBGELP-UHFFFAOYSA-N 492.944 4.156 0 1 JIAF COC(=O)c1cccc2nc(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c12 586915193 HYLAYZQHUBJOCV-MDWZMJQESA-N 450.491 4.164 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(Br)cnc2[nH]1 586977418 GENCREDEBCKIPC-JTQLQIEISA-N 490.981 4.194 0 1 JIAF CCS(=O)(=O)c1ccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2c1 587113446 KMZFZLPDJQEFSY-UHFFFAOYSA-N 457.499 4.247 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5Cc6cc(F)ccc6O5)[nH]c4c3)cc2)CC1 587174508 QBDAPDBXBLAIHM-AREMUKBSSA-N 485.563 4.378 0 1 JIAF CN(CCc1nc2c(S)nc(S)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194388 QXGGMQSUDGEQNK-UHFFFAOYSA-N 463.588 4.354 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccccc21 587487808 OBOGUWRAWPASQP-NDEPHWFRSA-N 470.525 4.499 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)ccc2OCC(=O)O)N1 587675626 AMZFZXFILNAVQX-DYBLOJMWSA-N 473.136 4.438 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587684346 WBHGRNXNZNTZFT-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587763435 ZAXAGRINFVIVMN-FOMLIJIXSA-N 461.375 4.407 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587765192 ISHNWFBORAYSBZ-CBJTVTONSA-N 485.394 4.280 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(Cl)s2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587850578 ZXULBFFJMQROJW-NIVTXAMTSA-N 460.752 4.479 0 1 JIAF Cn1c(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCCC2)cc2cc(F)ccc21 618017020 DYMXYKJHRMSPQO-UHFFFAOYSA-N 457.933 4.406 0 1 JIAF COc1ccc2c(-c3nc4ccc(N5CCN(C)CC5)nn4c3-c3ccncc3)cccc2c1 653749369 KIRLMHCLAUXGKI-UHFFFAOYSA-N 450.546 4.372 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCC(=O)O)c1[C@@H]1NCCc2c1c(C(C)C)nn2C 962914185 CXGTYUXJULTCMV-QFIPXVFZSA-N 474.030 4.162 0 1 JIAF CCOC(=O)c1ccc([C@]2(C(=O)OCC)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962949930 DHMNMMICGSVSAJ-VWLOTQADSA-N 491.506 4.340 0 1 JIAF Cc1ccnc2c1CCN[C@]2(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)NCc2cccnc2)c1 963068207 KGKLVJRDOWDGSS-AREMUKBSSA-N 491.517 4.500 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(c1c(C)nc3ccccn13)N(C(=O)c1ccccc1N)CC2 963135965 DPJRBIMABDKITR-HHHXNRCGSA-N 456.546 4.204 0 1 JIAF COc1cc2c(cc1OC)[C@@]1(CCOCC[C@@H]1C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963162529 XCDJDHXYKLUOTO-JTHBVZDNSA-N 464.484 4.169 0 1 JIAF CN1CCc2c(Br)cccc2[C@@]1(c1ccccc1)[C@H](N=O)C(=O)Nc1cccnc1 963289877 QZUKPLMIBDYMDK-GGAORHGYSA-N 465.351 4.349 0 1 JIAF COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1OC 1857544822 FJADLCHMYSXDAL-ZHACJKMWSA-N 451.548 4.316 0 1 JIAF NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(CNC(=O)c4cnc[nH]4)ccc23)c1 1857614012 BVIQXPWSDXOUTE-UHFFFAOYSA-N 467.545 4.151 0 1 JIAF CNC(=O)c1cc(Oc2ccc(C3=NN(C(N)=S)[C@H](c4ccc(Cl)cc4)C3)cc2)ccn1 1857638842 HNPAMRUUXPKYAX-NRFANRHFSA-N 465.966 4.282 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)Nc1nccs1 2356311763 OBBGGYSHOXOLDG-VSZXBGRMSA-N 484.647 4.106 0 1 JIAF COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H](NC[C@H]2CCCO2)CC(C)(C)O3)cc1OC 764922 JGGRYOBZBYTCOR-IRLDBZIGSA-N 468.594 4.047 0 1 JIAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1)c1cccs1 4222169 SEBVQSNKDRNBCT-PXNSSMCTSA-N 465.962 4.424 0 1 JIAF biogenic O=C(O)C[C@H]1CCC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21 13478047 WOXAQXBQXVXPHE-LJQANCHMSA-N 497.555 4.308 0 1 JIAF COC(=O)C1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(-c3ccc(C(C)(C)C)cc3)on2)CC1 15672784 QRFFCFHVMHJPCI-VXKWHMMOSA-N 481.637 4.209 0 1 JIAF biogenic Cc1ccc(N(CC(=O)Nc2ccc(C)cc2Cl)S(=O)(=O)c2c(C)nn(C)c2C)cc1 20239811 KXWNRXKHVNYZBT-UHFFFAOYSA-N 460.987 4.141 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](/C=C/CCCCc4ccccc4)(CO)C[C@H]4[C@H](C2)N(C)CC[C@]341 26000768 FFDLMZVFAMECDN-WHGISSQFSA-N 489.656 4.283 0 1 JIAF CCCCc1nc2cccc(C(=O)OCCO)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 26397473 SVSSEDBAWWJOLQ-UHFFFAOYSA-N 496.571 4.423 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(-c2ccc3c(c2)OCO3)c2c3c(ccc2c1OC)OCO3 28111953 CIUBUBZYXHITSU-UHFFFAOYSA-N 466.442 4.326 0 1 JIAF CCCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 29131466 SWDPRRWCLDGMFD-VHPHCEBOSA-N 476.566 4.228 0 1 JIAF in-vivo COc1oc(=O)c2cc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)ccc2c1Cl 34492446 WRMRBVDIXJPMPK-IBGZPJMESA-N 492.981 4.095 0 1 JIAF CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl 40953632 FPFNQOKNVBGPTM-INIZCTEOSA-N 471.284 4.070 0 1 JIAF Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3cc(F)ccc3Cl)c2n(C)c1=O 64416889 IEIPJZQZPPGGNZ-UHFFFAOYSA-N 463.900 4.051 0 1 JIAF COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1 72104735 ZLFRWMTVHNOFCW-UHFFFAOYSA-N 475.637 4.057 0 1 JIAF COc1ccc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2n1 72181670 IKWFGNJJSNUOSY-UHFFFAOYSA-N 460.509 4.319 0 1 JIAF O=C(N1CCC(CO)CC1)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1 73292810 CSRMQNWBLYGBAK-HXUWFJFHSA-N 450.366 4.003 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2C2CCCCC2)N(C(=O)c2cnccn2)C1 82198907 PFFKWIWNOVZKHU-NXYDZRKXSA-N 456.631 4.132 0 1 JIAF CSc1ccccc1Nc1nc(N2[C@H]3CC[C@@H]2CC(N)C3)nc2c(NCC3CC3)ncnc12 84759625 XUOOGUVZBHEGBA-ALOPSCKCSA-N 462.627 4.166 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl 95604278 IJAJYIACEINGRL-KMDXXIMOSA-N 472.969 4.017 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CCN(Cc2nccs2)CC1 95666617 VTFHTYBKKRIMCM-JOCHJYFZSA-N 494.661 4.233 0 1 JIAF CO[C@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO 95899054 OEVRCWMHWGKQED-IEGUWTFLSA-N 465.997 4.477 0 1 JIAF O=C(NCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CC2CC2)[C@@H]1c1cccc2c1OCO2 96142726 HCXABMRXRXCQRA-LJQANCHMSA-N 475.328 4.144 0 1 JIAF Cc1cc(=O)oc2cc(OC[C@H](O)CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 96929482 LAFPJOIXDXNYEH-GOSISDBHSA-N 452.482 4.001 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1C2 100772850 XBPVWACQUMEORV-TWBUCLBJSA-N 486.561 4.057 0 1 JIAF endogenous,in-man C[C@@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O 140191486 HIRGJKYVLHTQTI-VRINBVTLSA-N 456.468 4.015 0 1 JIAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1cccc(-c2nnn[nH]2)c1 143384272 LJIIVBUCWJJAMS-UHFFFAOYSA-N 457.425 4.002 0 1 JIAF O=C1Cc2c(ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)OC5)n3)c2F)N1 145967132 JEAAIGZEBRUVKC-UHFFFAOYSA-N 460.343 4.335 0 1 JIAF O=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cc1 222038564 ZCIFTLSXHKGTQU-UHFFFAOYSA-N 479.540 4.265 0 1 JIAF CC(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1 223384732 NEHOCZPCKSARQT-SANMLTNESA-N 460.574 4.442 0 1 JIAF CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(O)cc2o1)Cc1ccccc1OC 299859296 WRIYQQARUZJNOE-UHFFFAOYSA-N 468.550 4.025 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299877516 HKVZKZKDRAYNDO-YMVVMYQSSA-N 463.578 4.038 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(CCc3c(C)c4ccc(OC)c(C)c4oc3=O)[nH]c2c1 586917608 DKMNWWIWLMTSPB-UHFFFAOYSA-N 483.590 4.110 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586934806 FAHSRKTVLOUMTG-NSHDSACASA-N 493.964 4.366 0 1 JIAF C=CC(=O)OCCOc1ccc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c(O)c1 587399349 JDNHPYPXIKJNJG-MHZLTWQESA-N 459.498 4.300 0 1 JIAF CCCN1C(=O)[C@](O)(C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587770350 PYOIYIRDFTVLTI-AUDZJJNUSA-N 461.375 4.372 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 587798781 WCYLWFLSKYPFLI-YUNKPMOVSA-N 453.315 4.215 0 1 JIAF CN1CCC2(CC1)C[C@@]1(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)c1ccccc1O2 963178363 KSASTSBXSMFLQA-WMZHIEFXSA-N 480.914 4.448 0 1 JIAF CCCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963420595 XJQRTHBAMIXEDH-PWUYWRBVSA-N 479.536 4.320 0 1 JIAF O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NN1C(=O)CS[C@H]1c1ccc(F)cc1 1857631549 NOXSTLHXDMSZJP-SANMLTNESA-N 490.512 4.283 0 1 JIAF O=C(CSc1nc[nH]n1)Nc1cccc(COc2ccc(NC(=O)c3cccs3)cc2)c1 1857749295 MXAOSKZZAWFJLL-UHFFFAOYSA-N 465.560 4.428 0 1 JIAF Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3C(=O)O)nc3ccccc32)c1 1857762009 UANCOTCUMRIHJY-UHFFFAOYSA-N 495.582 4.319 0 1 JIAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCO[C@@H]2CN(Cc3ccccc3)C[C@H](N3CCCC3)[C@H]21 1857762407 QXOWFZHOOCQUMY-BFLUCZKCSA-N 488.459 4.112 0 1 JIAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCN(C)C)n([C@H](C)c1ccccn1)c(=O)n3C 1911573740 IFDPDCPPAVBWHA-QGZVFWFLSA-N 486.576 4.105 0 1 JIAF Cc1ccc(NC(=O)c2ccc([P@](C)(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1 1911575219 CBPPIEOLJRGMKI-UHFFFAOYSA-N 459.446 4.368 0 1 JIAF COC=C(C(=O)OC)C(=CC=Cc1ccc2c(c1)OC(C)(C)[C@H](OCC=C(C)C)CO2)CO 2356285463 NONWIHHDNSSAAO-XMMPIXPASA-N 458.551 4.223 0 1 JIAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356320767 JIQXUCBEGWFVEI-ARNLJNQMSA-N 469.651 4.263 0 1 JIAF O=Cc1ccc([C@H](C2CCCC2)[C@@H]2C[C@H]([C@@H]3CC[C@@H]4C[C@H](O)C5(CCCC5)[C@@H]4N3)[C@]3(O)C[N@@]23)cc1 2356473859 SMDCKYVCIJEFRI-DQYSCQPBSA-N 478.677 4.227 0 1 JIAF COc1cc(CC[C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OC)c1O 2356759398 MILCVWHBKXBNOO-RBBKRZOGSA-N 490.593 4.088 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H]3O[C@@H]1[C@H](O)[C@@]23CO 38146187 LNFFTNDQZFXWHS-MLCAZBLMSA-N 488.709 4.072 0 3 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61905818 DEDWMYANLZVBDF-HXUWFJFHSA-N 489.808 4.076 0 3 JIAF COc1ccccc1[C@@H]1CN2C(=O)CN(Cc3ccco3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2129048 BGLHHJJDUJJGTM-CCLHPLFOSA-N 455.514 4.001 0 1 JIAF biogenic CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCCOc1ccccc1 4153949 RDDXFUHQVMKLIF-AOYPEHQESA-N 460.530 4.381 0 1 JIAF Cc1ccccc1OC[C@@H](CO[C@H](O)C(Cl)(Cl)Cl)O[C@H](O)C(Cl)(Cl)Cl 4214503 IPVVZYZTTKHXKK-DLOVCJGASA-N 476.995 4.153 0 1 JIAF in-man CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216277 FFPXKCMTUJECAM-BULFRSBZSA-N 494.430 4.209 0 1 JIAF CC(C)(Oc1ccc(S(C)(=O)=O)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740467 XBKOWOLBIDWMHF-GWLGBLMRSA-N 489.590 4.184 0 1 JIAF CCCOc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1 13755587 ZYDIZGQDEXIQBU-UHFFFAOYSA-N 455.522 4.356 0 1 JIAF CC(C)C[C@H](C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 16032788 LSESJPWHEGWTRU-AJTFRIOCSA-N 476.552 4.074 0 1 JIAF biogenic COCCN(CC1CC1)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br 28016130 PAQINLLLVKZZKM-UHFFFAOYSA-N 488.430 4.176 0 1 JIAF CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cccc(CN5CCOCC5)c4)CC3)[C@@H]1C2 28708710 PJWCKJZBKDTWSW-DHLKQENFSA-N 452.643 4.097 0 1 JIAF O=C(NCc1ccncc1)OC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 28880154 LZALKIBDKKXPNW-HXUWFJFHSA-N 471.966 4.172 0 1 JIAF CC(=O)c1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1 29124679 KAUUDRUUIIPQIU-IYBDPMFKSA-N 470.620 4.000 0 1 JIAF CC(C)N(Cc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40379016 REQWQXWXJFMGGM-OAQYLSRUSA-N 465.342 4.117 0 1 JIAF CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N[C@H]2CCOC[C@@H]2O)C1 40954573 LMJUMWUXZFVMGC-JKBKZWBZSA-N 496.492 4.275 0 1 JIAF CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(OCC)cc3)c(-c3ccc(OCC)cc3)n2)CC1 40955332 MXYAUZSZXRTBLD-UHFFFAOYSA-N 489.620 4.042 0 1 JIAF CC(=O)O[C@@H]1CO[C@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O 49872508 PBEGRWWDFRSYRG-XFXONPQASA-N 476.610 4.453 0 1 JIAF CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(Br)c3)[nH]n2)c1 66075703 FKCIPQLXSFDYKG-UHFFFAOYSA-N 482.426 4.396 0 1 JIAF CN(C)CCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82073560 ULARTYMIYMNOIV-INIZCTEOSA-N 493.404 4.089 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82198437 TUMAXTSYXMYRBE-SCHGGQGDSA-N 494.632 4.123 0 1 JIAF COc1cccc([C@H]2O[C@H](CCn3nnc(C(=O)O)n3)c3cccn3-c3ccc(Cl)cc32)c1OC 84671939 QFQHSGNVUBYMSV-TZIWHRDSSA-N 495.923 4.084 0 1 JIAF Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12 88345956 LTFXZXWIMFYBHO-UHFFFAOYSA-N 492.543 4.196 0 1 JIAF O=C(CCCc1ccc2cccnc2n1)NCc1nnc(-c2ccc(F)c(C(F)(F)F)c2)o1 95572536 ZMIOGQNUCJKRDT-UHFFFAOYSA-N 459.403 4.477 0 1 JIAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1ccccc1)O2 95700074 ZJAVDKAJIVGZAE-YZIHRLCOSA-N 487.600 4.049 0 1 JIAF C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NOC)n2)c1 96935131 MUJWAZVVLXCXJE-UHFFFAOYSA-N 468.901 4.042 0 1 JIAF Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1 98194424 RUXMYKHZCFYBBJ-IBGZPJMESA-N 455.506 4.225 0 1 JIAF CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C/C=C/[C@@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C 101122101 BETWJVSOUGHVOY-UZIPZCKNSA-N 452.591 4.489 0 1 JIAF CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CCN(C)C)cc1)c1ccccc1 101372876 LBZFXCHCPXGOBO-QPLCGJKRSA-N 454.574 4.473 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCN(Cc2cc(N)cc(N)c2)C1 148800943 ITRINVRANSXSLV-FQEVSTJZSA-N 487.044 4.172 0 1 JIAF CC[Si](CC)(CC)c1ccc(CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)cc1 170125961 RQSOPODFEIEGGQ-GOSISDBHSA-N 477.772 4.499 0 1 JIAF Cc1nn(C)c(C)c1N(C1CC1)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 199944534 LMPKOSZMDGOLRU-UHFFFAOYSA-N 453.189 4.464 0 1 JIAF COc1cc(F)c2c(c1)[C@]1(CCOC(N)=N1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1O2 222051325 ZHIZQQIASYDJIR-QHCPKHFHSA-N 468.872 4.219 0 1 JIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@H]3C[C@H](S(=O)(=O)Oc4ccccc4)[C@H]2O3)cc1 299806074 BDOLQLZJHKZQEW-OTNCWRBYSA-N 450.512 4.260 0 1 JIAF O=S(=O)(NCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccc(Br)s1 586943288 YRPFSPIVPUUWFO-UHFFFAOYSA-N 458.256 4.023 0 1 JIAF Cc1cc(F)c2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2c1 586943344 RYCOYYQEQVNPOR-UHFFFAOYSA-N 491.180 4.056 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 586951734 XFOODMTVZWSVDF-UHFFFAOYSA-N 462.156 4.135 0 1 JIAF O=C1CCc2cc3nc([C@@H]4C[C@H]5CCCC[C@@H]5N4S(=O)(=O)c4ccccc4)[nH]c3cc2N1 586962498 XGZLGMKLXWOCRH-XGRCMKMKSA-N 450.564 4.142 0 1 JIAF O=S(=O)(c1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1)N1CCOCC1 587047828 OJVNDKHGVLAWCA-ZIAGYGMSSA-N 452.363 4.162 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCO5)cn3C2CC2)C1 587172550 HZYYPTAWTRHUEQ-CQSZACIVSA-N 475.524 4.065 0 1 JIAF COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1C[S@](=O)CC(=O)O 587209955 YISXGAPELZBNCW-XIFFEERXSA-N 457.507 4.455 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(Cn4cc(Br)cn4)c1)[C@@H](C2)C3=O 587416380 AAEOUIZCHPPZOL-HTAPYJJXSA-N 455.308 4.200 0 1 JIAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587590769 DPQZXMANDYLHTC-KDFLJMILSA-N 488.492 4.035 0 1 JIAF C=CN1CC[C@H]([C@]2(c3ccc(OC)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587767159 IUQURUJCZGAYNY-ZPBXOSQXSA-N 459.359 4.367 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802109 JUURDSWGSQYKDQ-VERVWZFWSA-N 461.331 4.419 0 1 JIAF Cc1cccnc1[C@@]1(c2cccc(F)c2F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970389 GTTJHRLOMRKDNQ-ZHRRBRCNSA-N 450.819 4.491 0 1 JIAF COc1cc2c(cc1OC)[C@](c1ccn(C)c1)(C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963137999 JAPNHUTUSKWIHB-HSZRJFAPSA-N 459.468 4.129 0 1 JIAF CC(C)(C)OC(=O)N1CCC(F)([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)CC1 963151196 SETQMKOWPONTAN-GDBMZVCRSA-N 485.578 4.170 0 1 JIAF CCOC(=O)CCC[C@]1(c2cc(OC)c(OC)cc2OC)N[C@H](C)Cc2c(OC)ccc(OC)c21 963641523 XKMIOFVKHABFIE-XGCWNURASA-N 487.593 4.241 0 1 JIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCC(O)CC3)CC2)c1)c1ccc(Cl)cc1 1772599259 UVMLSKSJMTYAPX-UHFFFAOYSA-N 470.013 4.224 0 1 JIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4)c3)sc2n1 1857607547 HSMMPAYXALDKQV-UHFFFAOYSA-N 471.630 4.236 0 1 JIAF COc1ccc(S(=O)(=O)N2CCN(c3nccc(Oc4cc(Cl)cc(Cl)c4)n3)CC2)cc1 1857749068 YUUWKOAEPNDVJT-UHFFFAOYSA-N 495.388 4.095 0 1 JIAF O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)cc3)c2c1 1857749910 GNTGTTIQJLZBDN-UHFFFAOYSA-N 487.535 4.362 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)[C@@H]2O[C@@]34C[C@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@@H]14 2356346232 MHWKYWFNOIHYQM-WYZUKIEPSA-N 470.562 4.252 0 1 JIAF CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2 203472530 XXZNMNMJRMCZCS-DUIAMGDHSA-N 468.638 4.339 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153611 LUGOMMCMZMAXRH-OEQAEZTDSA-N 488.584 4.296 0 1 JIAF COP(=O)(Cc1ccc(NC(=O)[C@H]2Cc3cc4c(cc3C(=O)[C@H](C)S2)OCO4)cc1)OC 13556817 DQTUFWZOFBYHQG-RNODOKPDSA-N 477.475 4.269 0 1 JIAF O=c1c2c([nH]c3ccccc13)[C@H](c1ccc3c(c1)OCO3)N(S(=O)(=O)/C=C/c1ccccc1)C2 13559275 GRGSMUKGFWZWOG-SDQWYYNMSA-N 472.522 4.163 0 1 JIAF CN1C(=O)[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2F)c2ccccc21 13601690 XKDCRXFJHGOCJK-OAQYLSRUSA-N 455.411 4.414 0 1 JIAF CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)CNC(=O)O)[C@@H](O)CCCC(=O)O 29042160 FQJAMDUWBIUICP-ITRMZWSLSA-N 468.660 4.494 0 1 JIAF CCCCCN(C)C(=O)c1coc([C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 29213891 FYKCCCZUJJEMQA-AYEXWZOKSA-N 454.567 4.458 0 1 JIAF COc1cc2c(cc1OC)[C@@H](Cc1ccc(F)c(F)c1)N(CC(=O)NCc1ccccc1)CC2 38250351 QUECDYISVISNQP-XMMPIXPASA-N 466.528 4.440 0 1 JIAF Cc1cc(N2CCN(C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)[C@H](C)CC2=O 66262572 NFWRARMIHODAKJ-LJQANCHMSA-N 463.603 4.070 0 1 JIAF COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1 72105114 LHEJTKMJJCJPDM-UHFFFAOYSA-N 496.055 4.402 0 1 JIAF O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1 73163738 LFYPPNJBUXJRMO-UHFFFAOYSA-N 456.531 4.067 0 1 JIAF COc1ccc(Oc2nc(NCc3ccc(F)cc3)nc(N(CCO)Cc3ccccc3)n2)cc1 82065790 KQEZFSXYIRXNBH-UHFFFAOYSA-N 475.524 4.423 0 1 JIAF Cc1ccc(C)c(COc2cc(NC(=O)Cc3ccccc3)ccc2N(C)S(C)(=O)=O)c1 82157902 FJGUYYGUTQCUHP-UHFFFAOYSA-N 452.576 4.459 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)c2cccnc2SC)C1 82198240 KVQFWZWMOZMTAX-XKCSPQBFSA-N 469.651 4.341 0 1 JIAF CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1 84669905 LNRANMOOBUMBQZ-FQEVSTJZSA-N 487.387 4.426 0 1 JIAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)CCC(=O)O 89469615 HXWWKCKINGLXEB-UHFFFAOYSA-N 498.513 4.140 0 1 JIAF O=C(Cc1cccnc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95873612 PMMZXIZMKPITAD-CEXVZEAKSA-N 467.613 4.246 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2)[C@H](CO)N3C)c1 95877357 BUCDMCLXSIBHOQ-YGPDHOBYSA-N 469.585 4.070 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](Nc1ccccc1Br)c1coc2ccccc2c1=O 103269350 OXUJBJPJXYCKOW-SFHVURJKSA-N 454.328 4.499 0 1 JIAF COCC(C)(C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)nc21 117684503 JPZMCGSFDCTZDC-UHFFFAOYSA-N 474.613 4.030 0 1 JIAF CCS(=O)(=O)c1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2 137319121 BUVPYHQHZUQYBS-PLNGDYQASA-N 464.591 4.451 0 1 JIAF CCOC(=O)N=[S@@](C)(=O)c1ccc2cc1NCCCCNc1nc(ncc1Br)N2 137917627 NCGXCAXJTGUXBR-LJAQVGFWSA-N 483.392 4.214 0 1 JIAF CC[C@H]1CCCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1 139599588 JPIRNUPNZHHMID-RXVVDRJESA-N 477.609 4.187 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@@H](N1CCCC1)CC2 142904867 ONVRJXXHWCLXHZ-SVBPBHIXSA-N 486.653 4.271 0 1 JIAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@H](C2)[C@]12C=C[C@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2 144991374 ZRGVFUGLXNQEIK-ZQLRLXNTSA-N 456.586 4.122 0 1 JIAF COC(=O)[C@H]1[C@@H](O[C@H](c2ccccc2)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C 146433392 YNLQRXLPKBOEEW-MLBCHFTJSA-N 491.369 4.422 0 1 JIAF COc1cc(OC)nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 147133117 DCMHPHJMUYQCMJ-UHFFFAOYSA-N 472.427 4.159 0 1 JIAF COc1ccc([C@@H]2/C=C/CN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 169299677 KJOMBQAUYNHBID-JNMYPXEXSA-N 494.588 4.473 0 1 JIAF CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)C1 169697002 OEQABNLZLBEHPD-BXXSPATCSA-N 468.642 4.220 0 1 JIAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@H](C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 169712734 QPDSOWDVJDYVDL-IRXDYDNUSA-N 450.322 4.055 0 1 JIAF CC[C@@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCN)C1=O)c1ccccc1 206890152 HIXSQRVONZIWDI-XDAJTCOGSA-N 486.660 4.061 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@H]3[C@@H]4CN5C[C@H](C)CC[C@H]5[C@H](C)[C@H]4CC[C@]32O)[C@@]2(C)CC[C@H](O)C[C@H]12 255232493 MEGMPSHMTRUNEX-YHKMUFHDSA-N 473.698 4.249 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc6oc(=O)ccc6c5)nc4c3)cc2)CC1 586918294 OBGCHPXTVKUADQ-UHFFFAOYSA-N 493.567 4.336 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331488 HKMKFMZCINYOEC-BVAGGSTKSA-N 466.436 4.447 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 587443872 MLHJEOOGJQKJDR-TWHCKULUSA-N 485.577 4.170 0 1 JIAF CCOC(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OCC)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587789081 BSBKNFBVSAYGES-SFDCACGMSA-N 495.389 4.441 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587809859 RILXWUUNOTWYOA-MCMMXHMISA-N 464.331 4.162 0 1 JIAF CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 653791400 RYOWOAPLNDUBDH-XMMPIXPASA-N 457.659 4.397 0 1 JIAF O=C(O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1O 963020560 QBALQKOKTWXYIW-OFNKIYASSA-N 490.899 4.466 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1[nH]nc(C(F)(F)F)c1C)N(C(=O)c1ccccc1N)CC2 963151714 YLHGOVQXQPYMDI-LJQANCHMSA-N 460.456 4.124 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(C[C@@H]3CCC[C@H](C2)N3C(=O)OCc2ccccc2)N1 963229318 KBTRXPCFHMHSGE-AFOFSFCSSA-N 471.557 4.383 0 1 JIAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1C1(c2ccccc2)CCCC1 963685337 HHXBMFOOGZQDDF-QKDODKLFSA-N 484.596 4.353 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)C(=O)[C@H]([C@@H]3CC[C@H]([C@H](CO)[C@@H](O)CCC(C)C)[C@]3(C)CCO)CC=C2C1 2356420343 WSDYWEHZEYUGGL-SJYVPMOPSA-N 492.697 4.444 0 1 JIAF CC(=O)O[C@H]1[C@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@@H]3C=C(C)C)OC[C@@H](O)[C@@H]1O 44431713 UDURMGJKGORCRS-PSXKBTAYSA-N 474.594 4.160 0 3 JIAF CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 61921162 JPDMDBBWDAWKEJ-WNCULLNHSA-N 487.625 4.106 0 3 JIAF CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2126876 SBURZDFPMKNMGZ-GUSVBVSPSA-N 476.610 4.395 0 1 JIAF biogenic COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 4052816 HAVHNORTNNUTDS-BVAGGSTKSA-N 460.530 4.163 0 1 JIAF CN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1 14945131 HJEZSTRTPQMQRB-UHFFFAOYSA-N 489.561 4.280 0 1 JIAF CC(=O)OC[C@H]1O[C@@H](OC(C)(C)[C@@H]2C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC2)[C@H](O)[C@@H](O)[C@@H]1O 38281604 CJUXBFMESPSGKO-KISRIFENSA-N 494.669 4.352 0 1 JIAF O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)C[C@@H](c2cc(F)cc(F)c2F)CC1 49046021 DTHHTBOBQCINEW-NSHDSACASA-N 490.413 4.043 0 1 JIAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc(Cl)c(F)c23)c1 71318751 YDLBROGBKAOICJ-UHFFFAOYSA-N 463.962 4.193 0 1 JIAF COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)cccc2OC)cc1 73196134 HZDANIVXSVGXLQ-UHFFFAOYSA-N 488.588 4.350 0 1 JIAF COc1cc(C(=O)c2ccc3c(I)c(OC)ccc3n2)cc(OC)c1OC 73224946 MSDSGIYXUFPPAP-UHFFFAOYSA-N 479.270 4.105 0 1 JIAF O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1 95582492 AYQHMWPDIXXHIK-UHFFFAOYSA-N 451.892 4.314 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95690356 YJDVPIUPODSEFW-RNHFSVANSA-N 473.658 4.421 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H]1C 95693358 HGUJNTNFLCOWHI-HHJKRLRDSA-N 485.600 4.294 0 1 JIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@@H]1CO 95877440 VOXSBPZYOQLDDG-IEZKXTBUSA-N 470.541 4.194 0 1 JIAF CC(=O)N(C(C)=O)c1nc(-c2nnc(S)n2-c2ccc(Oc3ccccc3)cc2)cs1 96282320 IQVDUYFTRWLLQN-UHFFFAOYSA-N 451.533 4.371 0 1 JIAF COc1ccc(OC)c(C(=O)N[C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2)c1 96910676 WZLCOLZUTYLDBA-VWLOTQADSA-N 471.557 4.405 0 1 JIAF Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2n1 96928379 PJDQHVHIAJDNGJ-UHFFFAOYSA-N 478.569 4.153 0 1 JIAF COc1cc2c(Nc3cccc(Br)c3C)ncnc2cc1OC[C@H]1CN(C)CCO1 114820794 MFZHNTIFSFFVQH-OAHLLOKOSA-N 473.371 4.162 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)CNCCC2 115008705 WNNLCTWEPZUFKA-UHFFFAOYSA-N 452.917 4.132 0 1 JIAF COc1ccc(CNc2ccc3c(c2)OC(C)(C)[C@H](OC(=O)[C@H](N)CCSC)[C@H]3OC)cc1 149802864 LDDGIQKTVDPQJF-AKIFATBCSA-N 474.623 4.158 0 1 JIAF in-vivo O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O 169333350 WTOODTUDJHPCPW-UHFFFAOYSA-N 459.412 4.432 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 169334597 QYHVPWDIPSDDCT-RNOORVPFSA-N 473.613 4.350 0 1 JIAF NC(=O)[C@H](N[C@@H]1CC[C@@H](c2ccccc2)C1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 169356762 UEOZYVWQNNCYMF-KKMDXGDLSA-N 485.550 4.136 0 1 JIAF Fc1ccc(-c2cc(N[C@H]3CC[C@H](NC4COC4)CC3)ncc2Cl)nc1NCC1CCOCC1 169703829 GSQIRKHHKQXWMD-HDICACEKSA-N 490.023 4.486 0 1 JIAF CN1C(=O)CCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCOCC4)c3)cc21 201768021 NVWSIDQYOGQKLW-UHFFFAOYSA-N 455.558 4.347 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@H]3C[C@H]3c3ccc4ncccc4n3)nc(C)n2)cc1OC 205275016 NUNCDXUDPDPBNU-UXHICEINSA-N 493.571 4.496 0 1 JIAF Cc1nc(NCc2cc(OCC(=O)N3CCOCC3)ccc2F)cc(-c2ccc3ncsc3c2)n1 205335226 WBAYIVNSRTZSCM-UHFFFAOYSA-N 493.564 4.051 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)c(Cl)c2)cn1 226107990 FZJHBXOYJXRIDM-JKDFXYPNSA-N 475.336 4.120 0 1 JIAF C[C@H]1C=C([C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)OC1(C)C 255227552 LPWKBRHBLJAKPB-SLQVSCNPSA-N 462.671 4.028 0 1 JIAF CCCCC(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1 299840783 WCWNRFDGXTWFSD-GOSISDBHSA-N 493.482 4.209 0 1 JIAF CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)c2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099290 XYHORFLBAMUKBF-UWJYYQICSA-N 457.482 4.021 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@H](O)NC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C)O2 587372305 KFTOIOHRAHYMNH-GRNQOMNCSA-N 489.399 4.464 0 1 JIAF Cn1nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(Cl)c1C(F)(F)F 587659111 XSWNKUFLKQPTRI-UHFFFAOYSA-N 450.779 4.297 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3nccc(C(F)(F)F)n3)CC2)N1 587717709 XSAJGFFFMFZQOJ-NSHDSACASA-N 459.285 4.427 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnn2c1N[C@@H](C)C[C@H]2C(F)(F)F 587868544 OBAUDGXNYFGGQM-XPTSAGLGSA-N 474.365 4.165 0 1 JIAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587949374 UIHAVFUCIAHKMS-GQIGUUNPSA-N 455.580 4.495 0 1 JIAF CCOC(=O)N1CC[C@@]2(C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963015482 LOFMMVURXVYFAO-NBGIEHNGSA-N 481.936 4.031 0 1 JIAF COc1cccc2c3c(cnc12)CCN[C@]3(CN(CCO)Cc1ccccc1)c1ccc2c(c1)CCO2 963065068 IVHBNPSSBXWBNH-WJOKGBTCSA-N 495.623 4.062 0 1 JIAF CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2[C@H]2NCCc3c(C(=O)O)cccc32)CC1 963130531 JIZCYJDARQYZSI-QFIPXVFZSA-N 471.985 4.330 0 1 JIAF COCCOc1ccc([C@@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1 963134005 AODRHLTVGIRVDY-NDEPHWFRSA-N 476.573 4.273 0 1 JIAF CN1CCc2c(Br)cccc2[C@]12CC(=O)[C@H](n1cncn1)[C@H](c1cccs1)C2 963282237 XGMDUMIENYGPOR-RVHYNSKXSA-N 457.397 4.173 0 1 JIAF CCOC(=O)CCC[C@]1(c2ccc(CN3CCN(C)CC3)cc2)NCCc2cccc(Cl)c21 963390351 HXGVKBSPWFEGKV-HHHXNRCGSA-N 470.057 4.210 0 1 JIAF Cc1ccc([C@H]2SCCC(=O)N2NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)cc1 1772599989 CLVNOXYEAIMEDA-OAQYLSRUSA-N 461.465 4.164 0 1 JIAF CO[C@H]1C[C@@H](C(C)(C)C)O[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCCC4)c3=O)c2C)C1 1857595731 KSZVBBHHFULCRZ-QRVBRYPASA-N 474.602 4.440 0 1 JIAF C=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(=Nc4ccccc4)[nH]c3cn2)n1 1857631453 MWYGEQPFWWKYEG-UHFFFAOYSA-N 452.522 4.054 0 1 JIAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccc(Cl)c3)cc2c1C(N)=O 1857652920 NMMLQFIMEQYACN-UHFFFAOYSA-N 480.999 4.329 0 1 JIAF C[C@H](CC[C@@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356382337 WYPYZVSLCYOPKA-WZWCRPJTSA-N 464.687 4.094 0 1 JIAF CNCO[C@H]1Cc2c(cc(OC)c3c2CCc2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1 2356769251 ZMHHASXEWJGGPE-AHKZPQOWSA-N 463.530 4.119 0 1 JIAF COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1cccc(C(F)(F)F)c1)C(C)C 8681896 PBDIAJYRAMOINO-SESVDKBCSA-N 495.450 4.323 0 3 JIAF CCCOc1cc(Cc2c(N)nc(N)nc2CC)ccc1OCc1cc(OC)c(OC)c(OC)c1 13532938 AASOHLRCOMFYBT-UHFFFAOYSA-N 482.581 4.188 0 1 JIAF O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1 28568866 YTKGKCKBCJZBIX-INIZCTEOSA-N 453.568 4.133 0 1 JIAF CC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1 29069948 MVGAXXKEFDOLGL-UNMCSNQZSA-N 470.639 4.257 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4[nH]c5c(Br)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 29468503 KXQMACNKPIFADJ-UAZYKBCHSA-N 493.401 4.335 0 1 JIAF Cc1cc(-c2cnc(CC(=O)NC(C)C)nc2N2CCC(c3[nH]cnc3C)CC2)ccc1F 36176470 LSNWZZMYCNOALY-UHFFFAOYSA-N 450.562 4.074 0 1 JIAF O=C(Nc1cccc(OCCCN2CCOCC2)c1)[C@H](O)CCC12CC3CC(CC(C3)C1)C2 40862762 INXJPZPEHSBOAH-KCFSFPSPSA-N 456.627 4.084 0 1 JIAF COc1cccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)c1 45497034 MBXBOQPTUMHFIF-RUZDIDTESA-N 460.574 4.171 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069165 IDSKBZKEKLCJBZ-FQEVSTJZSA-N 451.592 4.035 0 1 JIAF Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1 96927957 HTFVITLDAZUSJX-UHFFFAOYSA-N 489.597 4.340 0 1 JIAF CO[C@]12C=C[C@@]3(C[C@H]1[C@@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@@H]2O5 101425744 CPYPBXTZJKPBSH-AOTUMDCYSA-N 459.586 4.218 0 1 JIAF CN(C(=O)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1)c1ccc(C(F)(F)F)cc1 141067778 PFENIGVFEOQYON-GOSISDBHSA-N 455.864 4.125 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2 142777767 FJYJEQLNBGCTMQ-SVBPBHIXSA-N 468.663 4.132 0 1 JIAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NC(=O)/C=C/c2ccccc2)[C@@H]1/C=C/c1ccccc1 169302804 XUNNQLWJUYZCBM-KSHVUSHOSA-N 494.591 4.283 0 1 JIAF C[C@@]1(c2nc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1 169700699 DRKAFGKWERJHKK-DLBZAZTESA-N 480.249 4.098 0 1 JIAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1ccc(O)c(C(=O)O)c1 210447170 SLSLVLFFHMCGMN-UHFFFAOYSA-N 499.520 4.002 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CCC(F)F)CC1 224373442 YMOLZRSAGDBPFP-UHFFFAOYSA-N 489.544 4.048 0 1 JIAF CC(C)(C)CCNC(=O)c1coc([C@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@H]3CC[C@H]2O3)n1 253856319 XXPKZGJSABLLHH-LPOZWGFCSA-N 454.567 4.362 0 1 JIAF CC[C@H]1O[C@@H](/C(C)=C/[C@@H](C)/C=C/[C@H]2[C@H](C)[C@H]2/C=C/[C@H]2O[C@@H](CC(=O)O)C[C@@H](O)[C@@H]2O)CC=C1C 255270372 TYIXBSJXUFTELJ-AYKWLJKSSA-N 474.638 4.431 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cncc(Br)c4[nH]3)CC2)cc1 586955063 KKIKSAYELRUMDU-UHFFFAOYSA-N 463.401 4.412 0 1 JIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4c(Br)cnc(Cl)c4[nH]3)cc12 587036815 AJMYOIBDVZONFC-SSDOTTSWSA-N 453.753 4.121 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350527 ZLAKOUVUQGKLTQ-CLHVYKLBSA-N 499.535 4.449 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1CC(=O)OC(C)(C)C)O2 587396277 RJONOHJJVMIRCZ-CPJLOUKISA-N 460.571 4.270 0 1 JIAF COc1cc2c3c(c1)O[C@](CSc1ncc(CO)n1C)(c1ccc(Cl)cc1)[C@@H](C2)C3=O 587448672 LGEHOBAUHDFLKR-FDDCHVKYSA-N 456.951 4.010 0 1 JIAF COC(=O)C(=O)c1c(-c2cn(C)c3ccccc23)[nH]c2c1c(Br)cc1n[nH]cc12 587622929 KCLIPYWQJDSTHM-UHFFFAOYSA-N 451.280 4.321 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)c(=O)c3ccccc23)cc1OCC 587670716 HHWZVYYUFMTLSY-MRXNPFEDSA-N 481.549 4.414 0 1 JIAF Cc1cc2c(cc1Br)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587682217 RHTHNXUKAQTXFH-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc(Br)c(Br)n2C)N1 587683826 PGMBEPPZJRLSJN-KSBSHMNSSA-N 481.989 4.470 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3(CCNCC3)Oc3cn(C(C)(C)C)nc32)N1 587759091 KGMWRCLXXDDSID-FATZIPQQSA-N 477.422 4.222 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(CO)N(C)C=C2OCc2ccccc2)N1 587761000 RZUIBVNCFYSNKS-IQMFZBJNSA-N 459.359 4.198 0 1 JIAF COc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCC(=O)O 587792939 MDJRAYOVOXSCFA-LAJNKCICSA-N 452.320 4.248 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1OC 587806966 KZDDESMILJOHGQ-VERVWZFWSA-N 482.346 4.257 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587840663 MHXSBWZWPVEOPK-QKKBWIMNSA-N 467.404 4.170 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)c3ccc(Br)cc32)N1 587845687 RUYGRJOPBIGWHA-YPMLDQLKSA-N 489.204 4.306 0 1 JIAF COc1nccc(I)c1[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961611019 COPAYHBGUXHDCK-HNNXBMFYSA-N 471.136 4.225 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2ncc(-c3cccnc3)o2)(C2CC2)N1 962929309 TUTXETXOHRNPLS-HOFKKMOUSA-N 469.497 4.487 0 1 JIAF NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)c(F)cc3F)cc1CC2 1772570343 DJWZGMHVBCBCRN-UHFFFAOYSA-N 461.468 4.485 0 1 JIAF C[C@@H](O)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772654793 SQNFLDXAPWEPLO-OAHLLOKOSA-N 493.926 4.090 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@@H]3CCC[C@@H](O)C3)cc21 1857589545 GELVMWSKEXREHM-DNQXCXABSA-N 469.585 4.374 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1 4080781 RPJPSWRZMUGPRY-XNMGPUDCSA-N 491.563 4.360 0 1 JIAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)NCCCN2CCCC2=O)cc1 4320524 LRVBHUCVYOTTSM-UHFFFAOYSA-N 463.534 4.158 0 1 JIAF Cc1ccc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)NCc3ccccc3Cl)c2n1 8598927 HNVYQZLXRJAXAR-UHFFFAOYSA-N 463.896 4.045 0 1 JIAF C[C@]1(C(=O)N[C@@H](Cc2ccc(-c3c(OC4CC4)cccc3OC3CC3)cc2)C(=O)O)CCCO1 13442245 LETDUXBWZBQZEK-KDYSTLNUSA-N 465.546 4.117 0 1 JIAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@H](c2cc(OC)c(O)c(OC)c2)[C@@H](CO)O4)cc1 14884968 SNQTUOYUOKUVTK-RCZVLFRGSA-N 492.480 4.065 0 1 JIAF biogenic CC[C@@H](C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4ccccc4c3)CC2)C1=O 16612782 DEMMSERUNYKNCC-JOCHJYFZSA-N 498.627 4.036 0 1 JIAF COc1c(Br)cc(Br)cc1COC[C@@H](c1ccccc1)N1CCNCC1 22926812 SSSMQSQCNAOVLJ-IBGZPJMESA-N 484.232 4.383 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)C[C@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]2C1(C)C)C[C@]4(O)CO 39166248 NWSFXPDOIRGIEK-WWPFRZAYSA-N 462.627 4.172 0 1 JIAF CN1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 45168799 YTFHBFKCVFDSSX-SFTDATJTSA-N 465.544 4.205 0 1 JIAF CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2 66260129 GFJLDJOVRTVUGV-UHFFFAOYSA-N 453.926 4.473 0 1 JIAF CN1CCC2(CC1)C(=O)Nc1cc(-c3ccc4[n+](n3)[C@H](Cc3ccc5ncccc5c3)N=N4)ccc12 73197879 XQTFNQPIARMNIH-AREMUKBSSA-O 476.564 4.338 0 1 JIAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)OC[C@@H]2CCCN2C)cs1 82075101 CFURSMFBMIBXKL-IBGZPJMESA-N 480.590 4.451 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)CC1 82128538 HVSRZSZEIFPLAM-UHFFFAOYSA-N 494.592 4.090 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@H](C)CO2 95687534 QEKLYLLEAKQNJC-WZOHSFFVSA-N 467.610 4.041 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C 95692200 XLOJZIOISXYGBL-IPVFLDMMSA-N 496.652 4.223 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95701188 KHGWYQNTVNQZQS-LZCXECNNSA-N 463.622 4.391 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(C3=CCCCC3)cc2C1=O 95715601 CDADHUOSEIVGOP-RNHFSVANSA-N 492.620 4.423 0 1 JIAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@@H](c4ccc(/C=C/c5ccccc5)cc4)[C@H]3C2)cc1 95871489 NUNOLATUTKCNJB-GYOBBCATSA-N 483.568 4.069 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873344 QSRWBSLURHNEHA-ZRRKCSAHSA-N 476.642 4.275 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@H]23)cc1 95877193 TYDVUMQVQAFQQR-NLDZOOGBSA-N 490.669 4.417 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95877625 FVWDQOXCZZLCCL-RZPHLTDDSA-N 452.551 4.339 0 1 JIAF CC1=N[C@H]2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccc(F)cc3)C[C@@H]2O1 96284550 WDPTXUVLMFMBCH-GMAHTHKFSA-N 450.489 4.222 0 1 JIAF CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@@H](c2cccs2)N(CCC(C)(C)C)C1=O 102223317 WGLOQBDHZKKJOL-LJQANCHMSA-N 474.604 4.470 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 104529058 CHFRYYYMGIFKHF-GRYUFTJMSA-N 482.621 4.241 0 1 JIAF Cn1ccc2cc(C(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)ccc21 114344558 AMCHMDYEBLIWTN-UHFFFAOYSA-N 450.502 4.085 0 1 JIAF CC[C@@](c1ccc(C(F)(F)F)cc1)([C@@H](O)C(F)F)n1ncc2c(NS(C)(=O)=O)cccc21 142041179 FXBAUZLTWRVSNU-PKOBYXMFSA-N 477.455 4.206 0 1 JIAF O=C(N[C@@H](CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1 143725783 ZKIYEAILMJBDRZ-GMQQYTKMSA-N 455.602 4.417 0 1 JIAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(OC2CC2)cc1 148564017 QJERFGNQPWCGDS-IBGZPJMESA-N 486.540 4.441 0 1 JIAF COC(C)(C)COc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1Cl 169709859 WHYXPMLKYHWXTJ-OXJNMPFZSA-N 461.990 4.394 0 1 JIAF CCN1C(NCCc2ccc(Br)cc2)=N[C@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C 195386584 VDJYKOOKOFMGBN-TYCQWZJGSA-N 458.400 4.192 0 1 JIAF CCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)nc1 221396355 WRYOBZALXNKUCQ-ZJSXRUAMSA-N 466.601 4.275 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Br)c(F)c(F)c2[nH]1 586947235 ZMRIPXIZBSQGTL-NSHDSACASA-N 486.338 4.036 0 1 JIAF Brc1ccc([C@@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)N2CCCC2)cc1 586983699 BKGUWZWDNZBISK-QFIPXVFZSA-N 455.400 4.343 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(Cn3nc(C(F)(F)F)c4c3CCCC4)nc2c1 587119837 IAXDVOKVPDQEMO-UHFFFAOYSA-N 457.250 4.254 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2cc(C)c(Br)cc2[nH]1 587179670 FVLKLOMIPXZPTF-UHFFFAOYSA-N 458.097 4.496 0 1 JIAF CCC[C@@H](c1nc2c(O)nc(O)nc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199440 HERIWDRINRDMJE-IBGZPJMESA-N 459.506 4.486 0 1 JIAF COC(=O)[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541776 VGYQWYZQSICCDC-AVRDEDQJSA-N 455.260 4.185 0 1 JIAF Nc1ccc2c(c1N)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587581250 VDNCKRSHHNIVFD-CUNXSJBXSA-N 450.450 4.006 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)N1C(=O)OC(C)(C)C 587598661 XTUJYVLGZOFZGY-GOEQJMEASA-N 495.528 4.054 0 1 JIAF O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603757 PELSKOWXRAAOCU-VAVYLYDRSA-N 478.456 4.469 0 1 JIAF CS(=O)(=O)c1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605015 ARSZACFROOMFPU-GHTZIAJQSA-N 475.316 4.261 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587765947 LHKWISZEBSHDHI-VNMLXUOPSA-N 485.394 4.280 0 1 JIAF COc1ccc([C@]2(/C=C3\NC(=O)CS3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587853534 ACRQSUKVGSSWKY-XTWJZDTKSA-N 463.372 4.079 0 1 JIAF C[C@@H](Oc1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CC1 621471750 FYXXZXMEAUCYGO-ATZDWAIDSA-N 465.377 4.383 0 1 JIAF Cc1cc(C)cc([C@]2(c3ccc(CN4CCN(C)CC4)cc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963038618 ZLSYRSGXCRKINS-GOXGLGGOSA-N 494.683 4.396 0 1 JIAF CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC[C@H]4C=C(O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 2356418640 QMQFACNPAACIRS-FASVXPQNSA-N 468.590 4.351 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCCC2)cc1 4104604 RWHZGFGWFFVWSO-AOYPEHQESA-N 465.594 4.178 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCN(CC)CC)cc1 4152060 QKHKEHXVTWKSNB-ZCYQVOJMSA-N 453.583 4.034 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NC[C@H](O)CC 4213331 XSEKDAJXRNKQBZ-YSGRDPCXSA-N 455.393 4.359 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13551306 QBYUNVOYXHFVKC-ISFVBOKISA-N 483.715 4.427 0 1 JIAF endogenous,in-man CC(=O)O[C@@H]1CC[C@@](C)(O)[C@@H](CC[C@@](C)(O)CCOc2ccc3ccc(=O)oc3c2)C1(C)C 15215452 YACCLBYDBDVLGC-QTDJFWLRSA-N 460.567 4.212 0 1 JIAF CNc1nc(-c2ccccc2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 59255114 VXEBYYIBCRVIML-UHFFFAOYSA-N 470.499 4.132 0 1 JIAF CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCCC(=O)O)C4)s2)cc1Cl 68247801 MBVCAMOXZVFSHW-UHFFFAOYSA-N 461.975 4.054 0 1 JIAF COc1cc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCN2CCCCC2)ccc1O 82179455 ROTFHFGSDBPMMK-UHFFFAOYSA-N 490.583 4.487 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H]1CCCC[C@H]1N2)c1ccccc1 82205929 PSNZTGSNZSXDTO-DHIUTWEWSA-N 466.541 4.373 0 1 JIAF COc1cccc(Nc2ncc(C)c(C3=CN=C(C(=O)N[C@H](CO)c4cccc(C)c4)C3)n2)c1C 89469341 ITHQHTLFAUKXAP-HSZRJFAPSA-N 471.561 4.189 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C 95679855 BPHAQERUQOHSPG-WYEJZRMESA-N 459.631 4.031 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95702308 TYQSKLCUUHTQPV-CUVVAGTFSA-N 477.580 4.240 0 1 JIAF O=C1N(Cc2ccc(-c3ncccn3)cc2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173139 ZUIVALNMKCYBTN-UHFFFAOYSA-N 464.573 4.496 0 1 JIAF CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1 96286428 PFINYWQVHGQFKS-UHFFFAOYSA-N 466.538 4.189 0 1 JIAF CC(=O)N1[C@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)C[C@H]1CC2 101157238 PJXKTIHQTMUAES-NHCUHLMSSA-N 468.495 4.140 0 1 JIAF CS(=O)(=O)c1ccc([C@H]2CC[C@H](OCC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2)nc1 101659442 XPKMLDISXXGTNL-IZAXUBKRSA-N 498.571 4.253 0 1 JIAF C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 104558942 UDJNFSGLYJTRHU-YMSRPXOMSA-N 480.605 4.156 0 1 JIAF NC1=N[C@](CF)(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)O1 142571823 AJNKEIVJJYXWJM-MEDUHNTESA-N 487.763 4.154 0 1 JIAF Fc1cccc(F)c1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1 143345821 BVCPTVYTUVHPES-UHFFFAOYSA-N 451.443 4.301 0 1 JIAF CN(C)c1nc2c(c(NC3Cc4ccccc4C3)n1)CCN(c1ncccc1C(F)(F)F)CC2 144869869 CBPZQXXTFFNIBV-UHFFFAOYSA-N 468.527 4.141 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2cnc(N3CC[C@H](F)C3)nc12 148329903 ZTPURVKFZPEKFB-INIZCTEOSA-N 489.559 4.293 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC4Cc5ccccc5C4)c3)C2)cc1 169709776 BGQNBIFSIAWVQJ-AFMDSPMNSA-N 457.574 4.483 0 1 JIAF Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@H]2[C@H]3C[C@@H](C[C@@H]3c3ccccc3)[C@H]2C1=O 195330208 HLOGVJRVWAHNFV-NPJIIEKKSA-N 467.363 4.121 0 1 JIAF COCCn1cc(-c2ccc(-c3c4c(nn3C)C[C@H](C)c3cnc(Nc5ccn(C)n5)nc3-4)cc2)cn1 224952067 IQLMHUMYHUUAQQ-KRWDZBQOSA-N 495.591 4.191 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccc(C(F)(F)F)cn2)C3)c1 226063948 ZCQGIQWXNQYEOH-IEZWGBDMSA-N 457.456 4.062 0 1 JIAF CC1=C[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3C[C@@H](O)[C@@H](CO)C[C@H](OC(=O)/C=C/c3ccccc3)C1=O)C2(C)C 253684800 QMMUGVIUQOMJFS-LNRSYGJNSA-N 482.617 4.100 0 1 JIAF O=C(N[C@H]1CC[C@H](Cn2ccc(N3CCNC3=O)n2)CC1)c1cc(C(F)(F)F)ccc1Cl 261189558 YPJPOBMCXNYBOD-CTYIDZIISA-N 469.895 4.074 0 1 JIAF COC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1 299825773 JUMRJXVNKIHXKN-UHFFFAOYSA-N 467.960 4.042 0 1 JIAF COc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)c1 299857231 DYEKBEVOKIMFQI-SDHSZQHLSA-N 455.501 4.119 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 299887096 YHCYCASNFIEUML-NHRVCYDISA-N 475.383 4.073 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@H]4[C@H]4CCCN(C)C4)cc2OCC3)n(C(C)C)n1 473199138 XUSKNOLOZFGDSE-RDPSFJRHSA-N 475.641 4.401 0 1 JIAF CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)C2CC2)c2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587096662 GHAKEFMGPOVJIW-FDDCHVKYSA-N 453.494 4.437 0 1 JIAF COCCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587496489 HNSKCMAOBFTDJG-QHCPKHFHSA-N 456.336 4.182 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583073 QBCDFHZIRYPBKY-DHGLHQTCSA-N 497.544 4.303 0 1 JIAF CCO[C@@H]1C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@@]12CCCN(C(=O)C(F)(F)F)C2 587712031 ZIOJOGSSLXZKIB-PYDATULPSA-N 493.339 4.298 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC23CCN(C(=O)OC(C)(C)C)CC3)N1 587764063 BRBTUIOARJFNPB-LRTDBIEQSA-N 455.368 4.118 0 1 JIAF CCc1cc2c(cc1O)OC(N)=C(c1ncc(C)[nH]1)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587793611 RMOVOEDHJLMVNO-YDGUKXNOSA-N 499.384 4.385 0 1 JIAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)NC[C@@H](C)O)c2)cc(-c2ccc3ncsc3c2)n1 653671246 YRQQENIHMMMNGM-CVEARBPZSA-N 477.590 4.111 0 1 JIAF COC(=O)[C@]1(C(F)(F)F)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962676692 NKXGPEUTHKROFR-FQEVSTJZSA-N 491.384 4.352 0 1 JIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)C(Br)=COc1ccccc12 962705217 VDSQLRAYPXHBLH-KDOFPFPSSA-N 458.205 4.316 0 1 JIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2ccc(OC)cc2)(c2c[nH]c(C(=O)NCCOC)c2)N1 962954797 XLCRCNIFJIBOCU-NGOKVRLYSA-N 472.589 4.097 0 1 JIAF Cc1cc2c(cc1O)[C@](/C=C1/Nc3ccccc3NC1=O)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963548354 FINOFIOMDZGJKX-SZWGMFMUSA-N 475.932 4.145 0 1 JIAF COc1ccc(Br)cc1-c1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)on1 1857608619 BIBIQVJRFSMYTL-UHFFFAOYSA-N 452.349 4.165 0 1 JIAF NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(NC(=O)c4ncc[nH]4)ccc23)c1 1857620758 ZRXQZRGRNVJGGG-UHFFFAOYSA-N 453.518 4.473 0 1 JIAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)NCCCN1CCOCC1 2356485185 WRETVLSXAPXKOW-DSITVLBTSA-N 464.691 4.258 0 1 JIAF COc1ccc(C=CC(=O)O[C@@H]2[C@H](OC(C)=O)[C@H]3C[C@H](C)C[C@@]45[C@@H]3CCCN4CCC[C@@H]25)cc1OC 2356726370 YXTDBFCJIWOCAS-AQVRPSTASA-N 497.632 4.481 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)C1 61936266 LEGJBNPHKLZJIO-NRFANRHFSA-N 451.567 4.245 0 3 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 769338 JSSMKCUENRGRQX-WSTZPKSXSA-N 464.324 4.009 0 1 JIAF COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 2487405 VZUZTYGWANOHMD-NTKDMRAZSA-N 499.627 4.287 0 1 JIAF COc1ccccc1N1CCN(c2ncnc3sc(C(=O)N4CCCC[C@H]4C)c(C)c23)CC1 2931125 CEMHPTVQUJQGAF-QGZVFWFLSA-N 465.623 4.350 0 1 JIAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc4ccccc4o3)ccc(F)c12 3648933 LFIWFXWQPVSLIK-UHFFFAOYSA-N 496.498 4.283 0 1 JIAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)CC(C)(C)C)c2=O)c1F 13580590 BLEIPVXIKXIBNC-MRXNPFEDSA-N 489.538 4.223 0 1 JIAF Fc1cccc2c1nc(OCCNC(=S)Nc1ccc(Br)cn1)c1cccn12 13861551 ITEOYMDBIKROSG-UHFFFAOYSA-N 460.332 4.150 0 1 JIAF C[C@@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 26156432 DGTMIMHRRNWLRG-VVFCZOMOSA-N 452.334 4.390 0 1 JIAF CCN1CC[C@@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12 58584055 XCRRUUOQYAEVSX-YRUATGHUSA-N 459.525 4.334 0 1 JIAF O=C(NC[C@@H]1NCCc2ccccc21)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179268 MEVQGCOXDGMFDG-DEOSSOPVSA-N 468.561 4.061 0 1 JIAF COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3ccccc3)n2)c1 73169771 WZMDUFHQBUYUNR-UHFFFAOYSA-N 470.558 4.370 0 1 JIAF COc1cc2nc(N3CCSCC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 82130157 DOTASFDPVRCNDA-UHFFFAOYSA-N 453.612 4.139 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Nc4cccc(F)c4)C[C@@H]23)cc1 95795096 MFEFQCSBYWGWRQ-KYPHJKQUSA-N 459.521 4.004 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3)c1 95878475 GOEUWFZHYVBWOV-ZSQFBXSQSA-N 461.606 4.312 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(OCc5ccncc5)c4)ccc31)[C@H]1CC[C@H](C2)N1 100633041 OEKHVQCDLPMPIQ-WZONZLPQSA-N 459.571 4.334 0 1 JIAF O=C(O)[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 101038110 BAFNRJAFKSSKNK-RDCABSMISA-N 494.485 4.476 0 1 JIAF O=S(=O)(NCCN1CCOCC1)c1ccc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F 144593098 HJQBIEJQZPGVPT-UHFFFAOYSA-N 498.354 4.366 0 1 JIAF O=C(CCc1ccccc1)N1CC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166796894 KYZSMKFJIHPMQC-RUZDIDTESA-N 456.546 4.242 0 1 JIAF CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3sccc3C)CC4)cn2)CC1 169702266 UCWYKYAKKKNTOW-UHFFFAOYSA-N 488.621 4.136 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 202732862 DUECEVFEHFYWQB-UGKGYDQZSA-N 471.450 4.301 0 1 JIAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4scnc34)cc2)CC1 224373387 KJSVGGIHGYGLQF-UHFFFAOYSA-N 491.610 4.249 0 1 JIAF COC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@]23[C@@H]2O[C@]4(C)C[C@H]([C@H]13)N2C4 255262279 RFNQVBPTBOQXHR-AOEYIYLNSA-N 459.627 4.159 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586936666 JKQQPPVFDWJYGM-HNNXBMFYSA-N 486.775 4.353 0 1 JIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(Cl)c(Br)cnc2[nH]1 586946388 WQZGRZJFZDWFTB-UHFFFAOYSA-N 473.761 4.174 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)CC1 586951992 GEHZBUSDYRBDJW-UHFFFAOYSA-N 474.558 4.151 0 1 JIAF O=C(CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024335 VWGIXGGLDGYOMN-UHFFFAOYSA-N 469.399 4.097 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587217389 CENDYHJUUUMODV-RXVVDRJESA-N 467.526 4.376 0 1 JIAF CCOC(=O)C1=C[C@H](COc2ccc3ccccc3c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)ON1 587401993 UXCVVKPKXVMHJI-MZNJEOGPSA-N 474.513 4.166 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(I)c(O)nc1C)CC2=O 587473106 XBNNNPXGXICFNJ-LJQANCHMSA-N 453.276 4.239 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 587605279 BYQQLQOUTVYQLA-NRFANRHFSA-N 485.945 4.231 0 1 JIAF O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F)n1ncc2ccc(Cl)cc2c1=O 587651076 BGZORWNIQNQTMK-ROUUACIJSA-N 455.852 4.298 0 1 JIAF Cc1nn([C@@H](C)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1Br 587657591 YMMGTVQWNYOEKP-ZDUSSCGKSA-N 455.287 4.371 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3oc(-c4ccccc4)nc3C(N)=O)c(=O)c3ccccc23)c(O)c1 587665569 SHRWXFIVHMVKQW-UHFFFAOYSA-N 495.539 4.358 0 1 JIAF Cc1oc2nc(Br)nn2c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587681418 KXUGFODHVQZHMY-VGDKGRGNSA-N 458.129 4.093 0 1 JIAF CCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587685570 RKSUUUAJSOXXJO-GIGQVBGESA-N 468.164 4.495 0 1 JIAF CCOC(=O)[C@@H]1CC[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@H](C(=O)C(F)(F)F)C1 587710070 QJUOTQJEIJYEMY-UECKCYCWSA-N 480.296 4.429 0 1 JIAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587710424 CPVMJUMGCIJITP-XTZNXHDOSA-N 461.253 4.343 0 1 JIAF CCOC(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OCC)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587790927 KHFNXGNMALEMNT-DAOPMYJZSA-N 495.389 4.441 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12C(=O)Nc1ncc(Br)cc12 961778372 CYUKAWMWKPZZLJ-QHCPKHFHSA-N 485.382 4.191 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1C[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)C1(C)C 962923043 UDAZQIJWHCRELH-ISJBWFOZSA-N 468.550 4.302 0 1 JIAF CCOC(=O)[C@H]1CC12CCC1(CC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925759 QMSKTYSKVYFKFR-UXJBYQTMSA-N 451.519 4.122 0 1 JIAF CC(=O)Oc1ccc([C@@]2(c3ccc(Cl)nc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962969522 FRQXEOVFTQLFOY-MBSDFSHPSA-N 493.293 4.483 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccccc1)c1ccsc1C(=O)O 963149813 QYOLXDXWVJHNQO-WAIKUNEKSA-N 486.571 4.441 0 1 JIAF Cc1cccc(C)c1[C@@]1(CCc2ccc(Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963223370 QDBGJSQTEKJAPH-LXWOLXCRSA-N 489.019 4.314 0 1 JIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCC3(C2)OCCO3)cc1F 1772620267 KMTIXSIYMVUSCD-LBPRGKRZSA-N 461.968 4.082 0 1 JIAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)c(Cl)c2)cn1 1772624094 QGEKZNPRAWNBRC-AGKHESDQSA-N 493.326 4.259 0 1 JIAF O=C(Nc1cccc2ccccc12)c1cccc([C@@H]2CS[C@@H](S(=O)(=O)N3CCOCC3)C2)c1 1772638451 UGOLGKYDDBTPAP-URXFXBBRSA-N 482.627 4.301 0 1 JIAF O=C(OCc1ccccc1)N1CC[C@@H](Nc2nc(-c3ccc(CP(=O)(O)O)cc3)cs2)C1 1772655334 TXTSKBJZMLLGRL-LJQANCHMSA-N 473.491 4.311 0 1 JIAF CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCN[C@H](C)C5)cc4)c3)ccc12 1857652331 YNHJPZGAPCVLMT-LJQANCHMSA-N 495.583 4.437 0 1 JIAF COc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OCc1ccccc1 1857774923 APYDDDXODKJSMO-UHFFFAOYSA-N 497.599 4.246 0 1 JIAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@@H]2[C@H]1O 2356315835 UYFMDKBTNUORPF-HUQLRAITSA-N 469.651 4.017 0 1 JIAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](O)[C@@H]2C(=O)c1ccccc1 2356339550 PITCVLPDXPYIER-SBQFXOPASA-N 492.524 4.333 0 1 JIAF O=C(NCc1ccccc1Br)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 768526 RIJPDCRNHKWTIK-PZJWPPBQSA-N 483.362 4.158 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(F)cc1 791403 IDQMNFNYNFOWHN-UPVQGACJSA-N 499.652 4.482 0 1 JIAF O=C(CCC(=O)N1CCCC1)Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 2956337 IGXMXXGSKYJHSN-UHFFFAOYSA-N 476.352 4.020 0 1 JIAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1 13609617 SPHKXPKCNHWKFN-DEOSSOPVSA-N 477.511 4.021 0 1 JIAF CCCCOCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OCC)C1=O 15954509 RMECGAJLQSXPKZ-UFHPHHKVSA-N 489.616 4.458 0 1 JIAF biogenic Fc1ccc([C@H]2C[C@H](N3CCN(CCN4CCCN=C4S)CC3)c3cc(F)ccc32)cc1 26379140 ORMXDSNFIZOXNW-VWNXMTODSA-N 456.606 4.151 0 1 JIAF O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cn4cccnc4n3)CC2)[C@@H](c2ccccc2)C1 28523719 NSCGBJOIKWLWMZ-ZWEKWIFMSA-N 487.648 4.268 0 1 JIAF COc1cc(/C=C2\CCCn3c2nc2ccc(I)cc2c3=O)cc(OC)c1O 28568313 VYTLVTWAPWEINU-MDWZMJQESA-N 490.297 4.058 0 1 JIAF COc1ccc(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1 28604366 SBMCCHBYCKTJRR-RUZDIDTESA-N 488.628 4.381 0 1 JIAF CCc1nccn1[C@H](c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)c1cncn1C 28712112 QZTKVVWCNAQOLI-HSZRJFAPSA-N 469.940 4.123 0 1 JIAF CCOC(=O)O[C@H](C)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29480654 FCSMAPJTDVJCSG-HOBGCTPMSA-N 454.863 4.370 0 1 JIAF CO[C@@H]1[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(C)(C)C)cc2)CC[C@@]1(C)CCS(C)(=O)=O 29487222 UYSDOEUDTXMVPZ-DLRXVWRPSA-N 493.670 4.017 0 1 JIAF COc1cc(C2=NN(C(=O)c3ccccc3)[C@@H](Cc3ccccc3)C2)c(C)cc1OCC(=O)O 35002979 PRBHDTVXMGRWTN-NRFANRHFSA-N 458.514 4.329 0 1 JIAF COc1ccc2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 38751825 YHBUEENPMAAIGP-UHFFFAOYSA-N 498.052 4.133 0 1 JIAF O=C(NCC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72109873 JJOFHTMQOOJCKZ-RPWUZVMVSA-N 479.536 4.381 0 1 JIAF CCOC(=O)N1CCN(c2nc(NCCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82129699 IKRDDNCGEFCSAN-UHFFFAOYSA-N 493.608 4.360 0 1 JIAF COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 82172092 ANKNZWPKORTFFC-XMMPIXPASA-N 498.595 4.204 0 1 JIAF Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCCc1c[nH]c2ccccc12 84670120 SYOLNVVUUXZICC-DEOSSOPVSA-N 457.530 4.187 0 1 JIAF CC(=O)NCCN[C@H](C)c1cnc2c(C)c(NC(=O)c3ccc(OCC4CC4)cc3)ccc2c1 84688208 HRYQXLHGNOJEHH-GOSISDBHSA-N 460.578 4.371 0 1 JIAF in-vitro O=C1N[C@@H]2CS[C@@H](CCCCCc3cn(CCCOc4ccc5ccccc5c4)nn3)[C@@H]2N1 89469578 JLCFTAIPJCGDFV-TZRRMPRUSA-N 465.623 4.169 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1 95593131 AROYESYOAIFFDX-UHFFFAOYSA-N 493.460 4.422 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(C)c2oc(=O)c(-c3ccc(OC)c(OC)c3)cc2c1 95594390 CLRFEGHWEYFFJW-QFIPXVFZSA-N 494.569 4.142 0 1 JIAF COc1ccc(NC(=O)N2CCC[C@@H]2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1 95595515 OPQPSYHMMUZCTN-OAQYLSRUSA-N 466.513 4.378 0 1 JIAF C[C@@H](c1ccc(-c2ccc(=O)[nH]n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O 96178411 KBXHOFLTZOWQQD-SSOJOUAXSA-N 451.498 4.147 0 1 JIAF COc1cc(-c2cc(-c3ccc([C@H]4NC(=O)c5ccccc5N4)cc3)nc(N)n2)cc(OC)c1OC 96909908 AEDMHPBWJWLOQC-RUZDIDTESA-N 483.528 4.273 0 1 JIAF COc1ccc2[nH]cc(C3=CCN(CCN4C(=O)C[C@@H](c5c[nH]c6ccccc56)C4=O)CC3)c2c1 103135144 MDLSLMVDULSCJQ-QFIPXVFZSA-N 468.557 4.290 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)CC(=O)[C@@H](CC)[C@@H]2c2ccccc2)CC1 103218796 NTTCSHOOCKLAIB-DXBVXKBHSA-N 477.605 4.071 0 1 JIAF C/C=C(\C(C)C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937012 DXUFRIYNOOTWEO-DEXADZGDSA-N 476.698 4.116 0 1 JIAF endogenous,in-man O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 169694289 SYRBLOXWRQNHHG-RJDDEDAASA-N 477.992 4.383 0 1 JIAF COc1cc(-c2cnn(CCO)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1 207628148 WLDAXEWGKOPNLQ-UHFFFAOYSA-N 459.554 4.377 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(Br)cc3)cc2[nH]1 224841350 JVCUGVRYYKYOIK-HSZRJFAPSA-N 493.317 4.358 0 1 JIAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)N(C(=O)c3ccco3)C2)c1 299878920 JYOKKRUBILLYBB-AMDXRBSFSA-N 476.573 4.226 0 1 JIAF O=C1N[C@@]2(CCCC[C@H]2c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1 474609159 OOGYPFJFLNRENV-LBNVMWSVSA-N 460.622 4.237 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(F)cc(Br)c4[nH]3)cccc12 586941981 PQMSNOKORNKVBX-UHFFFAOYSA-N 477.359 4.162 0 1 JIAF O=C1CCc2cc3nc([C@@H]4C[C@H]5CCCC[C@H]5N4S(=O)(=O)c4ccccc4)[nH]c3cc2N1 586962492 XGZLGMKLXWOCRH-HVETUWLQSA-N 450.564 4.142 0 1 JIAF COc1ccc(C(=O)c2ccccc2-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1F 587143608 ARZGCTWPPZTMNX-UHFFFAOYSA-N 456.477 4.364 0 1 JIAF CN(C)CCOc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587171788 WBFMVYRBNBLJJV-UHFFFAOYSA-N 454.527 4.110 0 1 JIAF CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339676 ZEWRHPXJTZDXDA-RDGATRHJSA-N 454.425 4.497 0 1 JIAF CC(C)(C)OC(=O)N1CC2(C1)C[C@@]1(CO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341373 WKUNGZOZVULQJL-NLFFAJNJSA-N 455.482 4.039 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587349161 YBCHRIMUDAWVRK-WDZJFXIESA-N 485.508 4.202 0 1 JIAF COC(=O)C[C@]1(c2cccc(OC)c2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350099 JWGVIBOYIMQUIR-ZEQKJWHPSA-N 466.461 4.366 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587677231 HIKAESZGXJGMMQ-YBTHPKLGSA-N 499.174 4.261 0 1 JIAF Cc1c([C@@]2(C(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)sc2ccccc12 962707220 KMVSYHZSUSPMNW-QRWLVFNGSA-N 453.413 4.295 0 1 JIAF O=S(=O)(c1cc(CNc2cc(F)c(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1 1772580645 USADNLWLQFJOOY-UHFFFAOYSA-N 455.285 4.044 0 1 JIAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC[C@@H]3CCNC(=O)C3)c12 1772587139 RSOQOVXADZNMFE-OAHLLOKOSA-N 471.558 4.085 0 1 JIAF COc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1F 1857543704 LXDOEDBTKVEZSH-INIZCTEOSA-N 474.492 4.330 0 1 JIAF COc1cc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc(F)c1OC 1857595288 DSFYAKSOPUSCOE-UHFFFAOYSA-N 451.336 4.039 0 1 JIAF N[C@H]1CC[C@H](N=c2nc3c(ncn3Cc3ccccc3)c(Nc3ccc(Br)cc3)[nH]2)CC1 1857763664 ZRZULKFJNGFXSH-KESTWPANSA-N 492.425 4.484 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](c2ccc(=N)[nH]c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356293912 QSRKNGJPMLHTHH-MHBGZZOHSA-N 458.514 4.286 0 1 JIAF Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1 2911787 VMIYMJWDERPYJY-UHFFFAOYSA-N 462.554 4.421 0 3 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cccc2ccccc12 4040968 JIUKOFFZJVOBSB-XNMGPUDCSA-N 458.606 4.456 0 1 JIAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049677 QQNQROHJYPAEET-RCLSDMTESA-N 461.331 4.100 0 1 JIAF CCN(CC)C1=NS(=O)(=O)C([C@@H]2CC(c3ccc(Cl)cc3)=NO2)=C1c1ccc(OC)cc1 13648857 HNDPZAXRWOKODC-FQEVSTJZSA-N 473.982 4.337 0 1 JIAF CCO[C@H](COc1ccc(C(F)(F)F)cc1)C[S@](=O)c1ccc(OCC(=O)O)c(C)c1 28704729 NIFQJGGFYUGBGD-AUMHUTNHSA-N 460.470 4.069 0 1 JIAF CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(Cc2cccc(Cl)c2)CC1 28714189 QDWLUINGAXKZIV-UHFFFAOYSA-N 485.053 4.203 0 1 JIAF O=C(CN(C1CCCCC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)N[C@H]1CCCC[C@H]1C(=O)O 28817897 GYFOQURMMUWBKS-MOPGFXCFSA-N 491.437 4.076 0 1 JIAF CN(C)CCCC(=O)NCc1ccc(O)c(-c2cccc(-c3cc4cc(C(=N)N)ccc4[nH]3)c2O)c1 34804695 JIVHSZRMMVAHPL-UHFFFAOYSA-N 485.588 4.155 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3cccc([C@@H]4C[C@@H]4C(=O)O)c3)c2)c2ncccc2c1=O 36412750 MESVEPTYRCXMJY-GOTSBHOMSA-N 465.509 4.133 0 1 JIAF CCOC(=O)CSCc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1 38749399 PBEKQOCXEUIRJU-UHFFFAOYSA-N 487.359 4.493 0 1 JIAF OCCN1CCN(C2=Nc3ccc(Br)cc3CC=C2c2ccc(Cl)cc2)CC1 53084316 VLAGGDSCMLXQFC-UHFFFAOYSA-N 460.803 4.382 0 1 JIAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OC3CCN(C(C)C)CC3)cc2c1=O 58591535 XGNIGFXFSQOEEN-UHFFFAOYSA-N 485.028 4.198 0 1 JIAF CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(OCC(F)(F)F)nccn23)n1 63540188 HUXSWYWELGEQNC-UHFFFAOYSA-N 490.461 4.364 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C 95687478 OQFYOXMSAHGAGX-MHPIHPPYSA-N 485.600 4.294 0 1 JIAF COc1ccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C4=CCCCC4)cc2)[C@@H]3CO)cc1 95873153 SJZVXDQMGWFXCK-PKTNWEFCSA-N 496.673 4.266 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C\CCCC(=O)O)cc1 100757252 CLJNZEHDBPMUPX-KYKPYOMTSA-N 487.593 4.339 0 1 JIAF C[C@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(Cl)cc4)nc3n2)C[C@@H](C)O1 138970728 WVWCYHSGYVJLFN-YESZJQIVSA-N 453.974 4.184 0 1 JIAF CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)sc2c1CCCC2 142685828 FHWYVIJGQZWILE-NBJYBMASSA-N 490.581 4.367 0 1 JIAF CN(C)C[C@@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CCO1 145552771 DIVUFHHHVMJPLZ-YADHBBJMSA-N 479.602 4.404 0 1 JIAF CCCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 169216219 OFLPGKZIESPWQD-UHFFFAOYSA-N 468.565 4.182 0 1 JIAF COc1cccc2c1O[C@H](c1ccc(OCCCN3CCC[C@H](C)C3)cc1)[C@@H](C)S2(=O)=O 169295790 WTJRFDFYOQEAAP-GLDPYIMESA-N 459.608 4.492 0 1 JIAF O=C(Cc1cccs1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1 169698413 FZBNPQAJBATZEG-UHFFFAOYSA-N 492.630 4.317 0 1 JIAF CCc1c(N)ncnc1N1CCC(c2nc(-c3cccc(F)c3)cn2CCN2CCCC2)CC1 219775660 OKYNDJYJBCXEFE-UHFFFAOYSA-N 463.605 4.104 0 1 JIAF O=C(O)[C@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 253638901 BAFNRJAFKSSKNK-QRVLJTFESA-N 494.485 4.476 0 1 JIAF COc1cc([C@H]2N[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C[C@H](C)C[C@H]2C3=O)cc(OC)c1OC 254153262 WZXNLIIUQBAZJK-YFFHVLODSA-N 485.577 4.355 0 1 JIAF CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C(=O)O 255231409 MBVPEZAEJMWGBF-KSILUAMMSA-N 474.682 4.497 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299876198 FFPXKCMTUJECAM-VOQZNFBZSA-N 494.430 4.209 0 1 JIAF CCCOc1cc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2cc1Br 587201945 DIBOLZUTJYLNCX-QGZVFWFLSA-N 476.327 4.036 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587231737 PPNQLZFIFRADMH-IAGOWNOFSA-N 468.529 4.269 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)[C@@H]1c1ccc(F)cc1 587333349 CTUMXSPAGHPAMI-CIXCFARBSA-N 491.471 4.125 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccc3c4c(cccc14)C(=O)N(N)C3=O)O2 587393206 ZRVVJKFBJCITBA-NDEPHWFRSA-N 463.493 4.109 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(OC)cc2)Oc2cc(O)cc(O)c21 587479699 ISHDPFGMIAHWHO-SQHAQQRYSA-N 476.481 4.328 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Br)cc(F)cc12 587730469 ITGSRRQHTNKVSZ-SKLCBMLGSA-N 458.100 4.220 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587840617 LNFJOSRUBHEATL-ZUOKHONESA-N 455.393 4.074 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 587841181 QJHWUOWYBGAOOJ-YBTHPKLGSA-N 465.344 4.119 0 1 JIAF CCOc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)C[C@@]21NCCc2ccc(F)c(C)c21 962092518 NJIDQXUONSWDHK-VGOFRKELSA-N 452.448 4.054 0 1 JIAF COC(=O)CC[C@@]1(c2ccc(Cl)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962676921 XZXXYGKDHKCEBF-RPBOFIJWSA-N 452.938 4.184 0 1 JIAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1 962722106 YJRCGCJJFJTXKC-YADARESESA-N 461.624 4.206 0 1 JIAF CN(C)Cc1ccccc1C(=O)Nc1cn2nc(-c3cn(C)nc3-c3ccc(F)cc3)ccc2n1 1772645749 HFPCPSRKTYXDHJ-UHFFFAOYSA-N 469.524 4.250 0 1 JIAF O=C(O)c1ccc(C2(NC(=O)[C@@H]3C[C@@H]4C[C@@H]4CN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 1772653098 BEUQPJMSVYNQEM-UEXGIBASSA-N 458.480 4.420 0 1 JIAF O=C(O)c1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1 1857580550 DZOJNJQPNQGKRV-UHFFFAOYSA-N 455.356 4.167 0 1 JIAF CC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F 1857636971 WBQFZNXXIFCCNS-UHFFFAOYSA-N 485.422 4.402 0 1 JIAF CCOC(CCN1CCc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCCO3)OCC 1857752892 ZYVSWEARZQMRLH-AREMUKBSSA-N 487.593 4.220 0 1 JIAF C[C@@]12CC[C@@]3(CC[C@]4(C)C(=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]6CC[C@@]54C)[C@H]3O[C@@H]1O)C2 2356523582 XLAUZSZKRPMISA-KHORSIBGSA-N 474.682 4.173 0 1 JIAF O=C(NCCOCCO)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4054873 IFCMYVHXQVIUFU-NOZRDPDXSA-N 464.949 4.224 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCN(CC)CC)cc1 4152061 QKHKEHXVTWKSNB-NOZRDPDXSA-N 453.583 4.034 0 1 JIAF O=S(=O)(NCCN1CC(CN[C@H]2CCCc3ccc(Cl)cc3C2)C1)c1cccc2ccccc12 13439525 JIEXAWQYFXKUHL-VWLOTQADSA-N 498.092 4.241 0 1 JIAF CS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1 13585681 VVGLPZDNIYZYJM-UHFFFAOYSA-N 489.597 4.358 0 1 JIAF C[C@@H](CN1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 22931038 WLPFIOOWKOLXJM-IBGZPJMESA-N 482.554 4.487 0 1 JIAF Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)C[C@H]2N1CCN(CCN2CCN(C(C)C)C2=O)CC1 22940801 RYLUFOUUBWPVCW-AHKZPQOWSA-N 464.629 4.474 0 1 JIAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@@H](NC(=O)c3ccccc3)CCc3ccccc32)c1 26577817 OBWVKNHXJZRSTK-DEOSSOPVSA-N 470.573 4.495 0 1 JIAF C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2Cl)C[C@H](C)N1 26746527 NWTWOYMYGSVYDB-RYUDHWBXSA-N 464.324 4.321 0 1 JIAF O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@H](N1CCCC1)C2 28367234 OUBAYTQKDFOKLY-HXUWFJFHSA-N 457.509 4.183 0 1 JIAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1c(Cl)cccc1Cl 29125684 OBKBVNXZCFTQGL-UHFFFAOYSA-N 477.841 4.299 0 1 JIAF Cc1ccc(CN[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 29135855 BAOSLOOKYHKWIN-VXKWHMMOSA-N 461.528 4.269 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 34849762 SPZKHICEEDMLAD-UHFFFAOYSA-N 486.933 4.051 0 1 JIAF Cc1cc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@H]1CCN(C)C1 40933988 XZXBMHKXPUBQEP-PMACEKPBSA-N 462.421 4.389 0 1 JIAF CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 40953446 WOHKJBQMRNLVHV-SFHVURJKSA-N 475.438 4.058 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc1F 45201825 DLPXISZUTYHQCQ-UHFFFAOYSA-N 493.648 4.124 0 1 JIAF CC(C)NC[C@@H](Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1 66259273 ZONXJTCZULSZOX-FUHWJXTLSA-N 492.064 4.082 0 1 JIAF Fc1cccc(F)c1Cn1cc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)nn1 72171848 LTCQYAUTMATPDR-UHFFFAOYSA-N 466.883 4.058 0 1 JIAF Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3)C[C@@H]1[S@]2=O 84653423 WTJIWNQLQUCGTK-SWLZIIEXSA-N 496.606 4.306 0 1 JIAF in-vitro CCN[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(F)c1 88260950 CPFHJGAGCFFDMZ-UIOOFZCWSA-N 458.643 4.338 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CCN(Cc2cccc(F)c2)CC1 95666784 DWHQUMINGFJZSE-DEOSSOPVSA-N 477.580 4.135 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C 95687839 OEGTZHWOVDDVPR-OUDXUNEISA-N 479.621 4.041 0 1 JIAF O=C1N(c2ccccc2)c2nc(CN3CCCCC3)[nH]c(=O)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103201489 LXIBGEMHQZPURS-URXFXBBRSA-N 476.625 4.019 0 1 JIAF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)NC1=S 103235533 RWJPBQCGGYHRNF-HJDVLLJCSA-N 497.370 4.463 0 1 JIAF COC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1 116849748 ZEVFKYXQMILQGZ-JPYJTQIMSA-N 459.477 4.341 0 1 JIAF CN(C)C(=O)CCCOc1cc(-c2cncnc2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144847669 GHVLIHJXAKGKQO-HSZRJFAPSA-N 457.452 4.169 0 1 JIAF CS(=O)(=O)c1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1 200260835 GUWWQFUMAGRQBA-UHFFFAOYSA-N 465.575 4.232 0 1 JIAF O=C(Nc1ccnc(Nc2ccnc(N3CCC(O)CC3)n2)c1)c1c(Cl)cccc1Cl 299829682 HVZGFFSZTJCIAQ-UHFFFAOYSA-N 459.337 4.135 0 1 JIAF COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C 473119361 ATTGQOMUGKVOSB-SNAWJCMRSA-N 473.936 4.247 0 1 JIAF CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2ncn(CCc3ccc(F)cc3)c12 473133672 ACVUXKZLPZPVAZ-UHFFFAOYSA-N 488.491 4.456 0 1 JIAF COC(=O)c1ccc2nc(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2c1 586916316 XTFNISIGMULXTQ-WLRTZDKTSA-N 450.491 4.164 0 1 JIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1 586944879 ZZHQJXHNGGBVST-UHFFFAOYSA-N 455.458 4.369 0 1 JIAF COC(=O)c1cc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2c(F)c1Nc1ccccc1 586961419 JAUJHKGFBCLAQP-JTQLQIEISA-N 454.487 4.163 0 1 JIAF CCOc1cc(/C=C\c2nc3nc(Br)c[nH]c-3n2)cc(Br)c1OC 586978222 NRLUYYWBQPPSFC-PLNGDYQASA-N 454.122 4.407 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)[C@H]1c1ccccc1Cl 587062653 IBZBWMWMYUOBPX-QMHKHESXSA-N 455.942 4.471 0 1 JIAF Fc1cc2[nH]c(-c3ccc4ncc(I)n4c3)nc2cc1Br 587188396 RFXUHFMMPCSHHB-UHFFFAOYSA-N 457.044 4.384 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2nc(Cl)c[nH]c-2n1)OCc1ccccc1 587203589 LYSWEBFBVJCRTI-KRWDZBQOSA-N 465.897 4.059 0 1 JIAF COC(=O)C[C@@]1(CCNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331662 BPMWDDXDGVRDKZ-PXDATVDWSA-N 473.497 4.107 0 1 JIAF COC(CNC(=O)c1[nH]c(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C)OC 587351191 ZCMUPPULFPGSSD-KCWPFWIISA-N 496.535 4.099 0 1 JIAF COC(=O)C1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587584411 XSOWOXBKCVANJG-OZXSUGGESA-N 459.498 4.485 0 1 JIAF CC[C@]1(c2ccc(OCC(=O)O)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594080 KEIWRUUTGBZCBW-WIOPSUGQSA-N 450.443 4.131 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCC3(CC2)OCCO3)cc1 587599103 ZQIURUXFZVCOMZ-OZXSUGGESA-N 459.498 4.438 0 1 JIAF O=C1C[C@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CN1c1ccc(F)cc1 587655333 CHANAMXUKYHQTD-HNNXBMFYSA-N 463.415 4.174 0 1 JIAF CCOc1ccc(-c2nn(C(=O)CCc3c(C)n[nH]c3C)c(=O)c3ccccc23)cc1OCC 587669015 HNTYLJNBWTWQRK-UHFFFAOYSA-N 460.534 4.474 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cnc3nccnc23)N1 587677521 AHVSHMDXEQKXPN-ANRSDYALSA-N 452.125 4.313 0 1 JIAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)(F)Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587706642 RKAIFKNKMDDMMK-XYZCENFISA-N 464.713 4.199 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2cccc(C(F)(F)F)c2)N1 587714372 PUJZLPYORGTVMN-BBATYDOGSA-N 480.321 4.429 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587771881 UIVGZGHXYGFGQF-IXZKESODSA-N 455.368 4.116 0 1 JIAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2ccc(Oc3ccc4c(c3)CCC4)c(F)c2)c1OC 587945902 SYRFLHONCRDICH-UHFFFAOYSA-N 483.492 4.417 0 1 JIAF O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1 653754022 VVWVTVVCTPSFQC-UHFFFAOYSA-N 479.393 4.120 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccc(CN3CC=CC3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962729112 GUULSFHKNCNEFY-BVAGGSTKSA-N 486.534 4.291 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1cc(Cl)cc(I)c1)NCC2 962934223 WJMWRYZNWWUDSZ-LJQANCHMSA-N 454.739 4.056 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(Cc1cccc(C(=O)O)c1)N(C(=O)c1ccccc1N)CC2 963135995 GPKFMBXCYNVAEQ-HHHXNRCGSA-N 460.530 4.141 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(c3ccccc31)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N 963153168 KFXGKCLPNULYDK-GDLZYMKVSA-N 499.567 4.037 0 1 JIAF O=C(/C=C/CN1CCCC1)Nc1cc2c(Nc3ccc(Cc4ccccn4)cc3)ncnc2cn1 1772643577 JLWZRGNJHZVVKD-FNORWQNLSA-N 465.561 4.345 0 1 JIAF CCNC(=O)c1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCC)cc23)c1 1857550943 SUJXXOOOVXHZNA-UHFFFAOYSA-N 486.572 4.442 0 1 JIAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@H](c4ccc(Br)cc4)C3)cc2)ccn1 1857645094 NNPYGYRWOSOUQC-IBGZPJMESA-N 451.324 4.435 0 1 JIAF CN(C)CCCCOC(=O)Nc1ccc(Cn2nc(-c3cccnc3)c3ccccc3c2=O)cc1 1857764979 HRBSNQREPMEDPV-UHFFFAOYSA-N 471.561 4.397 0 1 JIAF CC1(C)O[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)CC[C@H]1O 2356586335 VIOYSPVPEAYUTR-FYLGJDFISA-N 490.725 4.437 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)OC(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356754930 VEJVXWRKZWKOGF-BGVQGBNJSA-N 484.545 4.091 0 1 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61903183 XSLTZOHHWUSOSW-HSZRJFAPSA-N 489.018 4.107 0 3 JIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccc(F)cc1 95567577 FWDBFLRONCJERJ-OAQYLSRUSA-N 483.584 4.393 0 3 JIAF CSCC[C@H](c1nnnn1-c1c(C)cccc1C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 95571084 MJCUKJQOAKEFOV-JOCHJYFZSA-N 477.638 4.053 0 3 JIAF CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2C)C(=O)CS3)CC1 3638407 OEABABZHGWJVKY-UHFFFAOYSA-N 452.576 4.049 0 1 JIAF CSCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCSC)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 13756078 FUXAFGQQQVTCFR-LWSSLDFYSA-N 474.692 4.090 0 1 JIAF CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OC[C@H](Cc1ccccc1)NC(=O)c1ccccc1 14514521 JOOSAYNHLJGJCN-UIOOFZCWSA-N 472.585 4.416 0 1 JIAF biogenic CC(C)[C@H]1N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CO1 14969918 ASXZAZOQBMFRBF-KTTGLQNWSA-N 486.741 4.476 0 1 JIAF CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 15953834 QNNUOYVVPBMJSR-HXUWFJFHSA-N 465.527 4.380 0 1 JIAF biogenic CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(CC(C)(C)C)s2)CC1 60327403 CZKXEGXIEYHWJE-LEWJYISDSA-N 450.595 4.302 0 1 JIAF CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)CC1 68204281 DWZYLYAWRPZLTO-IZLXSDGUSA-N 455.602 4.152 0 1 JIAF O=C(N[C@@H](CSCc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2cccs2)n1 82084604 WTCUYKYHUFXGIX-NRFANRHFSA-N 498.674 4.037 0 1 JIAF CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)O[C@@H](C)[C@@H]1N 95099523 XNPZZOKPHOMJPJ-XTRYFGTGSA-N 477.686 4.212 0 1 JIAF biogenic,in-vitro COc1cccc2c1[C@@H](C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O 95554690 XMLGSGMGTMYMQE-QFIPXVFZSA-N 485.462 4.045 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95686855 JUZVPPUEGZDEJT-VHFRWLAGSA-N 495.664 4.474 0 1 JIAF COc1cccc2cc(-c3nc4c(c(Nc5ccc(CC(=O)O)cc5)n3)S(=O)(=O)CCC4)ccc12 103259197 IPPDAONGPZOYJY-UHFFFAOYSA-N 489.553 4.396 0 1 JIAF O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@H]1c2ccsc2-c2c1cnn2-c1ccccc1 103300423 UQYBIVHGRWMDFK-VWLOTQADSA-N 487.604 4.077 0 1 JIAF Cc1ccccc1-c1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1 112940386 ALLRCZIQIQYKJJ-UHFFFAOYSA-N 499.592 4.274 0 1 JIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)CC2)nc1F 118773972 XOMCGKPPVIBCNC-DEOSSOPVSA-N 485.441 4.352 0 1 JIAF CCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21 144107039 GZZXMLXPYYBSCY-UHFFFAOYSA-N 452.574 4.157 0 1 JIAF CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)C1 168898949 FZABCGUZEXLVKJ-APWZRJJASA-N 480.348 4.010 0 1 JIAF COCCOc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695744 XDZLGYYPNGLJMM-DQEYMECFSA-N 476.529 4.255 0 1 JIAF Cc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1C(=O)N[C@@H]1c2ccccc2C[C@H]1C(=O)O 205603980 HGULXJHKLYSKOX-OPAMFIHVSA-N 495.457 4.367 0 1 JIAF Cc1cnc(Cl)c2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc12 586978357 PLHSVMAUQJHEEZ-JTQLQIEISA-N 460.557 4.393 0 1 JIAF CCOC(=O)[C@H]1Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@H](C(=O)C(F)(F)F)C1 586987194 UJUNZCZEEQHWQH-XHDPSFHLSA-N 469.415 4.492 0 1 JIAF O=C(CSCc1nc2cc(I)cnc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113297 GOKSTIKNHNFKFP-UHFFFAOYSA-N 492.264 4.453 0 1 JIAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)c1 587147419 LYRGSWLTMFFPAI-UHFFFAOYSA-N 472.476 4.498 0 1 JIAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342194 ZOJUVNKHKOJVAK-HEKZAOSPSA-N 469.509 4.141 0 1 JIAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)N[C@H](C)Cc2ccc(F)c(Br)c23)C1 587762584 TWUDWZHYWNUABZ-VFNWGFHPSA-N 468.411 4.034 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587771000 UTLWXJPIUMCUIG-LHSJRXKWSA-N 476.390 4.386 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(CO)cc2[nH]1 587786196 DUGGSZZLVPMLHJ-UHFFFAOYSA-N 450.447 4.029 0 1 JIAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O[C@H](C)C(=O)O 587793892 OESDTDOLHBWJFY-BFKGZMGPSA-N 468.319 4.081 0 1 JIAF CCCC[C@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C(=O)c1nnc(-c2ccco2)o1 621429359 OQGJZJAUWSBCRV-YCRPNKLZSA-N 465.428 4.292 0 1 JIAF CC1=C[C@@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(=O)O)=NN1c1ccc(Cl)cc1 962730958 PTYPZFAMDZIORH-UWJYYQICSA-N 463.843 4.046 0 1 JIAF CC(C)(C)c1ccc([C@@]2(C[C@@H](NCc3ccco3)C(=O)O)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962923299 QHWXFVBVHDQPTJ-SXDGJLEOSA-N 494.563 4.192 0 1 JIAF CN1CCc2c(Br)cccc2[C@]1(CN1CCC(C(N)=O)CC1)c1ccc(Cl)cc1 963288583 DTJDROTUSPQFKL-QHCPKHFHSA-N 476.846 4.031 0 1 JIAF CN(CCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1 1772651560 JSDWYKAIOMNQMQ-UHFFFAOYSA-N 488.657 4.132 0 1 JIAF Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3cccnc3OC[C@H]3CCOC3)c12 1772652913 FOCULARJXTWQEM-KRWDZBQOSA-N 453.568 4.385 0 1 JIAF CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc21 1857546806 JNZTWAOEOYBNNP-UHFFFAOYSA-N 492.578 4.158 0 1 JIAF CN(C)Cc1ccc(-c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)cc1 1857560520 BRPKEYYWXLGXGL-UHFFFAOYSA-N 482.536 4.418 0 1 JIAF COc1nc2ccc([C@@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC(F)(F)F 1857573307 PYLOODPJFPYIJW-HSZRJFAPSA-N 491.901 4.426 0 1 JIAF CN1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(Cl)c(Cl)c3)C2=O)CC1 1857751534 GOJYIHHFZSUQTM-UHFFFAOYSA-N 462.425 4.158 0 1 JIAF C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O)[C@]4(C)C(=O)O 2356646791 PLBUBUFCNAFBIN-MFKWXLNISA-N 462.627 4.323 0 1 JIAF CC(C[C@@H](C)[C@H](C)C(C)C)=C1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356808657 ZAWUHFQZJQTSMU-QGDXKALXSA-N 478.714 4.052 0 1 JIAF Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3C[C@H]2C)CC1 4077056 MHLFSIKFFGNKDH-OAGJVSPASA-N 481.574 4.125 0 3 JIAF aggregator COc1cc(C(=O)N2CCC[C@@H](c3cc(C(=O)NCc4ccc(F)cc4)no3)C2)cc(OC)c1C 61897368 DJBXSSLHSNDGAH-GOSISDBHSA-N 481.524 4.089 0 3 JIAF O=C(Cn1cc(COc2c(Br)cc(F)cc2Br)nn1)c1ccc(O)cc1 61931029 RDQCQJJYWKVNNM-UHFFFAOYSA-N 485.107 4.110 0 3 JIAF CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 771115 FULDFKUASFKLON-OFNKIYASSA-N 499.652 4.386 0 1 JIAF COc1cc(/C=C2\C(=O)N(c3ccccc3)[C@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC 1861026 OTFPEHVRTOOCSH-YHHBSCGTSA-N 465.527 4.214 0 1 JIAF CCOC(=O)/C=C/c1ccc(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 13560477 SPBKFXWCKGQLGM-JXMROGBWSA-N 454.567 4.217 0 1 JIAF CN(C)CCNC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 35323280 SYDMGMUJOKSGPN-UHFFFAOYSA-N 491.632 4.169 0 1 JIAF CN(C)CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br 43073170 QXIUURDYFXPCQP-UHFFFAOYSA-N 476.234 4.186 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1 72116925 FKMNVNLDVKVREQ-QFIPXVFZSA-N 460.603 4.449 0 1 JIAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@H](O)CN1CCC(O)(Cc2ccccc2)CC1 73162205 HVIHAADXPRSDGN-AREMUKBSSA-N 491.603 4.451 0 1 JIAF CCNc1nc(NCCCNC(=O)c2ccc(Br)cc2)nc2cc(OC)c(OC)cc12 82118653 XNQJPCPVMDLYOL-UHFFFAOYSA-N 488.386 4.073 0 1 JIAF COc1cc2nc(NCCCn3ccnc3)nc(NCCc3ccc(F)cc3)c2cc1OC 82130707 WVNMGJGMPOWGPK-UHFFFAOYSA-N 450.518 4.139 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cc(OC)ccc2OC)cs1 82194998 WFSQNYWNYRHBNT-FIKGOQFSSA-N 461.628 4.100 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4cc(C(=O)O)ccc4c3)CC2)c(C)c1 95594175 GMZGBUVNHYUXDX-UHFFFAOYSA-N 466.559 4.194 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2cccnc12 95595607 ZQUOAIISQYYMQZ-UHFFFAOYSA-N 493.460 4.422 0 1 JIAF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95875681 YJFCQCPZICPJOQ-KWXIBIRDSA-N 480.605 4.106 0 1 JIAF Cc1oc(-c2cscn2)nc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O 96173152 GGLWIUOBEJAFRV-UHFFFAOYSA-N 474.590 4.459 0 1 JIAF CC(C)CS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 103260027 FPUSDSHCHKATGR-RMFSNUHRSA-N 459.439 4.057 0 1 JIAF CN(C)c1nc(Cl)nc2c1ncn2[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)O1 103261067 BERQLILYBUYNGC-ZUBBVLDLSA-N 487.048 4.335 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN(CCCC(=O)O)CCO4)no2)cc1C#N 140000577 YXBFZKOGBUMFOM-UHFFFAOYSA-N 462.506 4.122 0 1 JIAF C[C@@H]1[C@H]2C3=CC[C@H]4[C@@H](C[C@@H](O)[C@H]5[C@](C)(CO)[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@]2(C(=O)O)CC[C@H]1C 255197332 AWHOGTDJABIAEF-SEBJGCJRSA-N 460.655 4.253 0 1 JIAF CS(=O)(=O)NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1 299820661 GPMXVZNIDVKQNM-AQYVVDRMSA-N 493.633 4.050 0 1 JIAF NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1 299861531 IJROQVYQUCVUHW-LJAQVGFWSA-N 496.655 4.085 0 1 JIAF O=C(O)[C@H]1CN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CCN1 299867887 QQUVDJPXCXZHBO-GOSISDBHSA-N 476.417 4.189 0 1 JIAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=Nc1ccc(OCCN(C)C)nc1 473213521 XSPAUZVLJZCKJL-UHFFFAOYSA-N 495.942 4.498 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc([C@H](N)N=O)cc3[nH]1)C(=O)OC2 586914987 DVVFAVDZMVCCEQ-BCAQEAPWSA-N 450.495 4.101 0 1 JIAF CCOC(=O)Cc1ccc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c2c1 586930771 GNIDNBFMRDFOSS-UHFFFAOYSA-N 463.559 4.469 0 1 JIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)ccc1Cl 586964154 WSDGXFYNXOKTCT-UHFFFAOYSA-N 459.890 4.185 0 1 JIAF Nc1nccc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc12 587110946 LJIRFNLLSWMULH-UHFFFAOYSA-N 453.346 4.455 0 1 JIAF COC(=O)c1cccc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587140181 CXUJCQDCIMRXFE-QGZVFWFLSA-N 453.923 4.208 0 1 JIAF Nc1ccc(-c2ccc3nc([C@@H](N)Cc4ccc(I)cc4)[nH]c3c2)cc1N 587184168 PFEUFCHNSPSTBD-SFHVURJKSA-N 469.330 4.241 0 1 JIAF COC(=O)c1ccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c2c1OC 587229531 HPQKGCZVUJZOCL-UHFFFAOYSA-N 452.511 4.322 0 1 JIAF COC(=O)c1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1 587397390 AKYAHNCFBCZGLS-HSZRJFAPSA-N 495.576 4.127 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccccc1)[C@@H]1C(=O)Oc4ccc(O)cc4C1=O)[C@@H](C2)C3=O 587452826 LUSYMXYLEMXBKV-TZIKNBDESA-N 484.504 4.499 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cc(O)ccc4OC(=O)[C@@H]1[C@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587453036 NCJIDHPFHYMTIR-QPLUXOGLSA-N 484.504 4.342 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccc(O)cc4OC(=O)[C@H]1[C@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587453525 PACGEMOINZXNEM-FVXDNXDMSA-N 484.504 4.342 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3 587461318 MEKNNEUOJODUSI-OYHNWAKOSA-N 463.408 4.057 0 1 JIAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509090 WEBROWYGEARNRL-KOSHJBKYSA-N 479.520 4.335 0 1 JIAF COC(=O)[C@@]1(c2ccccc2Br)N[C@@H](C)Cc2cc(Br)c(F)cc21 587677012 JQTGMHAKEYFWLH-YPMLDQLKSA-N 457.137 4.302 0 1 JIAF CCOC(=O)[C@@H]1CCC(=O)[C@H]([C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)C1 587709489 MXWYAEJJYFBOKU-OIRXKETESA-N 480.296 4.429 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)[C@@H](n3cncn3)[C@@H](c3ccccc3)C2)N1 587759505 LKBNNZCKCOPVKF-XMSXUTLMSA-N 469.358 4.297 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587805721 HKSPBFYPWXKRQP-DMZKTXOQSA-N 466.347 4.336 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)N1 587842659 VRVWDVNPYMZQKD-WNWIJWBNSA-N 482.202 4.340 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2S(C)(=O)=O)N1 587850035 OCQYFSKEPACCPV-VVVCHXIZSA-N 477.193 4.378 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(CN3CCC1CC3)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682139 VMYFZCPKHYSYTJ-DEOSSOPVSA-N 460.496 4.342 0 1 JIAF CCOc1ccc2[nH]c(=O)c([C@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)cc2c1 963183104 SIWIVGBSQYAFHZ-QFBILLFUSA-N 466.843 4.287 0 1 JIAF CCC(=O)[C@H](CCC(=O)OC)[C@]1(CC)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963185552 RNYWUBSLEFCZOY-KRYHZZBUSA-N 463.880 4.112 0 1 JIAF CN(CC[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)OC(C)(C)C 963195463 LPIGZKKIUJGICU-KXBFYZLASA-N 450.885 4.430 0 1 JIAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3ccc(Oc4ccc(Cl)cc4Cl)cc3)N2C(=O)[C@@H]2CCCN12 963217170 ORWXUGXENIXSKY-IPJJNNNSSA-N 483.355 4.356 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](CCC2OCCCO2)(c2cccc(Br)c2)N1 963231702 YMIJORVERDFGQK-RCZVLFRGSA-N 497.389 4.383 0 1 JIAF O=C(Nc1cc(C(=O)c2cn(C3COC3)c3ccncc23)ccn1)c1cccc(OC(F)(F)F)c1 1772632512 QWKLHTBFVKNYFC-UHFFFAOYSA-N 482.418 4.385 0 1 JIAF Cc1cc(C(=O)Nc2ccc(N3CCNC3=O)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857542080 AYMLONNHCLVAOP-UHFFFAOYSA-N 464.595 4.074 0 1 JIAF Cc1cc(N(CCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)nc(N2CCOCC2)n1 1857612531 ZTXILORJGRTJCY-UHFFFAOYSA-N 490.011 4.337 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccccc1C)CC2 1857760021 PRQVGAFOAORBNO-NRFANRHFSA-N 475.541 4.474 0 1 JIAF COc1ccc(-c2nc(C(=O)NN3C(=O)c4ccccc4C3=O)cc3c2[nH]c2ccccc23)cc1 1911583820 CICRMZGRJWSRHH-UHFFFAOYSA-N 462.465 4.333 0 1 JIAF CN1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCCN(C)C2)C1 1536411 TWGGDUAUQDVEQJ-UHFFFAOYSA-N 466.727 4.102 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 4051165 ICUPWYLWDKROSQ-SLQPCKNISA-N 453.542 4.182 0 1 JIAF COc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1 13760692 CKNZYRWFWBKRDS-UHFFFAOYSA-N 458.499 4.270 0 1 JIAF Cn1ccnc1S(=O)(=O)Nc1cccc([C@@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 27322846 LQTZORITLMTFBO-NRFANRHFSA-N 483.590 4.081 0 1 JIAF O=S(=O)(NN1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)[C@@H]1O)c1ccc(F)cc1 28569158 AJBGFRSCDDJDNR-OWTLUSIOSA-N 465.380 4.019 0 1 JIAF CC(=O)N1CCN(Cc2ccc(/C=C3\NC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)cc2)CC1 28899269 BEMBVNQBJNMZQM-DIBXZPPDSA-N 496.567 4.240 0 1 JIAF O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1 35873449 JWWBRTLPEUWQCU-JNMYPXEXSA-N 494.586 4.333 0 1 JIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cc2ccccc2n1C 73224306 DSZDYWQJKXZWOZ-UHFFFAOYSA-N 462.506 4.370 0 1 JIAF CCOc1cc(CCNc2cncc(Oc3cccc(N4CCOCC4)c3)n2)ccc1OC 82068606 UJZKEIVLUFKDQA-UHFFFAOYSA-N 450.539 4.167 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)NC2CCN(Cc3ccccc3)CC2)co1 82073104 LWTLFBMHEFODOR-VWLOTQADSA-N 472.589 4.035 0 1 JIAF COc1cccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@H](c2ccccc2)CN3)c1 82208763 SATCAAVBEGJYMU-QHCPKHFHSA-N 460.578 4.226 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 82213942 ZXWZLMXLTLLNPE-AVIPPVQISA-N 464.606 4.285 0 1 JIAF COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1 84652124 NJPZYQYDYUEVPF-UHFFFAOYSA-N 481.512 4.481 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@H]1C 95688910 XXTDQFHOFKGJNQ-VVBPWWLESA-N 474.989 4.078 0 1 JIAF CN1CCC(c2ccc(Cc3nc4c(Nc5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1 96169648 OQZYKSNFUYLJLS-UHFFFAOYSA-N 475.618 4.276 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)c4[nH]nc(C(C)(C)C)c4[C@H]3c3ccccc3OCCO)cc2)no1 96176965 AFIVPBIBCPBTTF-JOCHJYFZSA-N 473.533 4.187 0 1 JIAF COC(=O)C1CN([C@@H]2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)C1 117417960 CDXRMJFLQXBVBQ-JOCHJYFZSA-N 458.518 4.155 0 1 JIAF CC(C)[C@@]1(O)C[C@]2(O[C@H]3C[C@H]4[C@@H]5C(=O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@]1(C)O 135656840 XQZFXRHLMVBGSW-JHXHFMIPSA-N 490.681 4.042 0 1 JIAF CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(-c2ccc(F)cc2)nn1)C(F)(F)F 169309334 IVHNBMYPGKGYBN-OAQYLSRUSA-N 463.387 4.221 0 1 JIAF Oc1cc(N2CCCN(c3cc(O)n(-c4ccc(F)cc4)c3O)CC2)c(O)n1-c1ccc(F)cc1 169688009 JMXKVNRIMDVQMF-UHFFFAOYSA-N 482.487 4.085 0 1 JIAF O=C1C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H](C2CCCCC2)[C@H]1S(=O)(=O)c1ccccc1 169696343 BUKRPEXAGIAUJK-LADGPHEKSA-N 464.543 4.049 0 1 JIAF COc1cc(C2=NOC[C@H]3[C@@H](Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1 230588406 HHWLETTXTIXYBO-VXKWHMMOSA-N 454.477 4.071 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2CC[C@H](OC(=O)/C=C\SC)[C@H](C)[C@@]12C 238781430 WAJCGTCCWFRXDF-WFXBQBEPSA-N 478.607 4.325 0 1 JIAF biogenic CN1CCN(CC(=O)N2CC[C@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 253671252 IFUAZAVFTHVAHK-ALJLHCSFSA-N 486.704 4.031 0 1 JIAF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257474184 LLFIMDUWAVPJEJ-FFFVGXRLSA-N 464.687 4.419 0 1 JIAF endogenous,in-man NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2ccnc2)s1 473179118 YXTXPQJQEZSINU-UHFFFAOYSA-N 474.571 4.119 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)CC1 586951949 CSYHSVFGNPKZIQ-UHFFFAOYSA-N 470.311 4.143 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]2COC[C@H]1CC1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337684 MIQOULAWUOQIJK-JBYIUTFZSA-N 469.509 4.427 0 1 JIAF O=C1c2ccc(O)cc2O[C@](c2ccc(N3CCCCC3)cc2)(C(O)O)[C@H]1c1ccc(F)cc1 587347887 VKZFSXDKWAQAAC-IGKIAQTJSA-N 463.505 4.087 0 1 JIAF COc1cc(O)c([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1S(=O)(=O)O 587534174 XJTBWVLUTPIBNW-SANMLTNESA-N 480.538 4.435 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc(N2CCN(CC(F)(F)F)CC2)s1 587550998 WYBCFLNFJNPAGC-RXVVDRJESA-N 491.491 4.236 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)O)c(Br)c2)N1 587676547 HGJHGDQIYUYWNV-NIVTXAMTSA-N 473.136 4.438 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587763481 ZLVVADSVWHLLMU-ODIUBACGSA-N 485.394 4.138 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1ccccc1C1=C2C(C)(C)C(=O)N1 587796670 UGZSOZOJRYOJSO-QVQLBTGDSA-N 455.327 4.081 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(C)C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587796705 UODAMQWFOTXLNA-QKFKETGDSA-N 478.358 4.285 0 1 JIAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H]([C@H]2CCN(C(=O)OCc3ccccc3)C2)N1 962699236 HVRFCBZQPCJIJD-KPOBHBOGSA-N 466.431 4.143 0 1 JIAF CCOC(=O)c1nocc1[C@]1(c2cccc(Cl)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962959174 DZHGPHWUDQXMHD-ZHRRBRCNSA-N 497.281 4.327 0 1 JIAF COc1cc2c(cc1OC)[C@@](C(=O)O)(c1c(C)[nH]c3ccccc13)N(C(=O)c1ccccc1N)CC2 963139661 MBNFNKFFOOFQAB-NDEPHWFRSA-N 485.540 4.102 0 1 JIAF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3-c3nn[nH]n3)cn2)[C@@H]2[C@H](CC1(F)F)C(=O)O[C@@H]2C 1772626062 MJTBXCWLRBWTBD-LFELCVEHSA-N 451.477 4.411 0 1 JIAF O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OC(F)(F)F)cc2)CC1 1857542297 ARRTYWASSCXELN-UHFFFAOYSA-N 498.523 4.198 0 1 JIAF CCn1ccc(=NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCF)c3c2)[nH]1 1857588503 BPSPGAFFAGKKDU-UHFFFAOYSA-N 483.547 4.181 0 1 JIAF CC1CCN(C(=O)[C@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NC(=O)COc4ccccc4)[C@H](C)[C@H]3[C@@H]2O)CC1 2356309185 JOLQLCYXIPZISR-DQHNXBIJSA-N 484.681 4.268 0 1 JIAF CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356312082 WZGUMUWCDDGKBU-ARNLJNQMSA-N 469.651 4.062 0 1 JIAF CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@H](Oc2ccc(OCCO)cc2)C(=O)C1 2356719330 VBCLHELHDUHGFC-VZUSRKGYSA-N 477.642 4.338 0 1 JIAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3cc(Cl)ccc3c(=O)n2-c2cc(Cl)ccc21 61931323 GPPJKPGQBZNYFS-IBGZPJMESA-N 452.297 4.425 0 3 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)c1 769864 YKMKJOIOZKWVQC-UKILVPOCSA-N 479.602 4.282 0 1 JIAF CN(C)C[C@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1 3581433 MEIJADBULOETOV-KRWDZBQOSA-N 458.360 4.028 0 1 JIAF in-vivo CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4044091 MBTBGVOJTAOSCO-XTEPFMGCSA-N 484.600 4.126 0 1 JIAF NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1 13779782 CIZDAUBRPMKZKS-HHHXNRCGSA-N 499.659 4.094 0 1 JIAF CC(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)N/C=C\c1c(CC=C(C)C)[nH]c2ccccc12)C(C)C)C(C)C 14721695 QKRDCXNLINQVQN-ZVXDDXHTSA-N 480.653 4.407 0 1 JIAF O=C(Nc1[nH]nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c1Cl)c1ccccc1Cl 28711968 AQYXKYFELDZAIQ-UHFFFAOYSA-N 487.391 4.400 0 1 JIAF CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(N)=O 28951314 YOYSLGKYCJZBIZ-NHCUHLMSSA-N 482.552 4.160 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1cc3ccccc3cc1C2 36286797 PEUJKQAYBIGLSJ-WEKPOOHCSA-N 493.603 4.074 0 1 JIAF O=C(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 36381376 DAJAKAATCOUQDX-UHFFFAOYSA-N 458.543 4.092 0 1 JIAF CCCS(=O)(=O)N(c1cccc(OCc2ccc3ccccc3n2)c1)S(=O)(=O)CCC 40503838 PWQFZVMGRQNNBD-UHFFFAOYSA-N 462.593 4.100 0 1 JIAF NC(=S)N1N=C(c2ccc(Br)c(Br)c2)C[C@@H]1c1ccc(O)cc1 53314146 YXHJKERWOOIPRU-OAHLLOKOSA-N 455.175 4.312 0 1 JIAF Cc1c(C(=O)NCCCN2CCN(c3cccc4cccnc34)CC2)cc(-c2ccccc2)n1C 58568468 HSGTXFOSGPTDRB-UHFFFAOYSA-N 467.617 4.491 0 1 JIAF O=C(N[C@H]1C[C@@H](c2ccc(OC(F)(F)F)cc2)CN(C(=O)c2ccncc2)C1)c1ccccc1 68246386 YHBFUBBSDRODTK-RTWAWAEBSA-N 469.463 4.409 0 1 JIAF COc1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2 73199165 JFIOXJDLOAVMBY-UHFFFAOYSA-N 450.974 4.476 0 1 JIAF O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)OCc1ccccc1 82088070 LPGVXBOWXBISHZ-IBGZPJMESA-N 467.547 4.090 0 1 JIAF CN1CCC2(CC1)C(=O)Nc1ccc(-c3ccc4[n+](n3)[C@H](Cc3ccc5ncccc5c3)N=N4)cc12 82153359 UAFPVGUXKGSOEA-AREMUKBSSA-O 476.564 4.338 0 1 JIAF Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12 84653436 MHKZUOOBZRQJEY-VWLOTQADSA-N 482.540 4.279 0 1 JIAF CCCC[C@@H](CC)Cn1nc(C)c2nc(-c3ccc(N4CCC(N)CC4)cc3OC)[nH]c2c1=O 95552255 HMUPYEHIUZCEGR-GOSISDBHSA-N 466.630 4.248 0 1 JIAF CCCC[C@H](CC)Cn1nc(C)c2nc(-c3ccc(N4CCC(N)CC4)cc3OC)[nH]c2c1=O 95552256 HMUPYEHIUZCEGR-SFHVURJKSA-N 466.630 4.248 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2 95680939 WNEJRGGGAXAKRF-CEYNDMKZSA-N 485.600 4.180 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@H]21 95877353 FOXVSVDWQWNGCE-FKRCVWNDSA-N 468.550 4.040 0 1 JIAF COC(=O)c1c(NC(=O)CSc2ccc(Br)cc2)cnn1CCc1ccccc1 96283167 JYYVKRBENBOFNN-UHFFFAOYSA-N 474.380 4.406 0 1 JIAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)CC(C)C)c(OC)c2)cc1OC 96922537 IMEAWKWPRMBTRB-VQTJNVASSA-N 456.535 4.238 0 1 JIAF C[C@]12C[C@@H](c3cc(Br)cc(Br)c3O1)[C@H](C(=O)c1ccccc1)C(=O)N2 100296565 SGKZXEAPGHHBML-ZBQZNYHESA-N 465.141 4.423 0 1 JIAF COc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1OC 145846450 MFLVQYMBSDNMJL-UHFFFAOYSA-N 454.490 4.160 0 1 JIAF COc1cc(OCC(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 215513651 XSIFHWKMQXCUDK-UHFFFAOYSA-N 490.463 4.442 0 1 JIAF COCCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 299879028 KDPZYJULCIYAFR-XCBAANBCSA-N 467.570 4.301 0 1 JIAF CCOc1ccc2ccccc2c1C(=O)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2 473179569 TYELYEKZAHALAN-SZMVWBNQSA-N 456.468 4.327 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(Cl)c(Br)cnc4[nH]3)CC2)cc1 586954292 AQVZPARSMQQWDO-UHFFFAOYSA-N 469.792 4.251 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360389 VDLCZSQHBVLCMV-IGKIAQTJSA-N 492.455 4.037 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3ccc(C)cc3OC)[nH]c2c1 587565019 UHCWPXTXZHCFMQ-UHFFFAOYSA-N 453.520 4.268 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(O)c(C)c3O)c(=O)c3ccccc23)c(O)c1 587667970 WFUFLWAGHYFALP-UHFFFAOYSA-N 459.502 4.023 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncccc1S(=O)(=O)N1CCCC1 587866972 SWGQOAJVCPJSCO-UHFFFAOYSA-N 466.485 4.136 0 1 JIAF CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CCO2)C1=O 618017075 BAOYFCSYTJRJIV-HHHXNRCGSA-N 496.007 4.296 0 1 JIAF Cc1cccc([C@@]2(c3ccc(CN4CCOCC4)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1C 962892973 HUJBYCYZPDYMCX-LITSAYRRSA-N 474.576 4.166 0 1 JIAF Cc1cccnc1[C@@]1(c2cccc(F)c2F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970384 GTTJHRLOMRKDNQ-AOMKIAJQSA-N 450.819 4.491 0 1 JIAF CC[C@]1(C2=Cc3cc(OC)ccc3OC2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963152432 VGDBBWWAPHPMSA-KOSHJBKYSA-N 472.563 4.479 0 1 JIAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963173080 FEBAXIHVUBWDTB-LUNLBHLJSA-N 460.235 4.410 0 1 JIAF CC(=O)Oc1ccc([C@@]2(c3ccc(Cl)nc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963228195 NQGWWTOLPIIFCD-BVAGGSTKSA-N 473.916 4.099 0 1 JIAF CNC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(C)c12 1772633427 YTKHARWUKDWNBR-OAHLLOKOSA-N 471.558 4.228 0 1 JIAF COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(CO)o3)nc2cc1OCCCN1CCCC1 1857744389 JHSAFANTCQXEFJ-UHFFFAOYSA-N 494.636 4.367 0 1 JIAF CN1CCN(c2nc(Nc3ccc(Br)cc3)c3ncn(Cc4ccccc4)c3n2)CC1 1857759870 WXAFNASZMCKLSI-UHFFFAOYSA-N 478.398 4.133 0 1 JIAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCO[C@@H]2CN(Cc3ccccc3)C[C@@H](N3CCCC3)[C@@H]21 1857762410 QXOWFZHOOCQUMY-MZKUHISZSA-N 488.459 4.112 0 1 JIAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)c5ccccc5)C4)cc(C)nn23)cc1OC 1911577939 MDEXPLFSJLTLJE-OAQYLSRUSA-N 471.561 4.039 0 1 JIAF COCCN[C@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2[C@@H](c2ccc(F)c(F)c2)C1 2356298248 FTFPAKIBHHEAPV-UZPHGZDFSA-N 469.532 4.027 0 1 JIAF CC[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356419530 WADMTJKRYLAHQV-LAVLATMASA-N 478.714 4.196 0 1 JIAF CC1=C[C@H](CNC(=O)C(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356423635 IOAUIYWESWGONT-ZRBLBEILSA-N 454.659 4.137 0 1 JIAF C[C@@H]1C[C@@H]2[C@H](C(=O)O)C[C@]34C[C@]35CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@]3(C)[C@@H]5CC=C4[C@@H]2C[C@]1(C)O 2356553534 DHZLIPNQYOKGEE-ZWSDZATJSA-N 472.666 4.395 0 1 JIAF COc1ccc(-n2nc(C(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1 2943132 YMDYXYOUZBRONF-UHFFFAOYSA-N 458.499 4.265 0 3 JIAF COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(-c4ccc5ccccc5c4)ccc(=O)n2C3)cc1 25429901 MHEPSHNICLIHBM-XXBNENTESA-N 486.593 4.485 0 1 JIAF biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1)c1ccc2ccccc2n1 26167382 QAXMGKRIAPSLNZ-ABYGYWHVSA-N 495.604 4.496 0 1 JIAF Cc1nn(Cc2ccccc2)c(=O)c2nc(CCCCC(=O)O)n3nc(-c4ccccc4)cc3c12 28523422 SHUOUDPXEIPOQQ-UHFFFAOYSA-N 467.529 4.260 0 1 JIAF COc1cc(/C=C2\SC(=O)NC2=O)ccc1OC[C@H]1COc2ccc(Br)cc2O1 28714339 GPJOWCIHEXMIKL-CZVDMKNNSA-N 478.320 4.000 0 1 JIAF Cc1ccc(N2CCN(C[C@H](O)COc3cccc4c3C(=O)[C@@H](Cc3ccccc3)C4)CC2)c(C)c1 53151244 GRSVKUQNILOHQT-SVBPBHIXSA-N 484.640 4.463 0 1 JIAF COc1ccc(CN(CCN[C@H]2CCN(C(=O)c3cc4ccccc4[nH]3)C2)c2ccccn2)cc1 73138855 KZGYBDPASGTNOZ-QHCPKHFHSA-N 469.589 4.082 0 1 JIAF COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82085080 BUEDWFLHTKEPMK-FQEVSTJZSA-N 496.589 4.255 0 1 JIAF COc1cc2nc(NCCCOC(C)C)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82124917 LHPUOSFATNTHSZ-UHFFFAOYSA-N 454.527 4.215 0 1 JIAF CCCCNc1nc(N2CCN(c3ccccc3OC)CC2)nc2cc(OC)c(OC)cc12 82129762 BZBDEVYMSWZJOQ-UHFFFAOYSA-N 451.571 4.194 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82131872 XSAUSKZCLUMSCI-UHFFFAOYSA-N 478.593 4.471 0 1 JIAF O=C1CCCN1CCCn1c(-c2ccoc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184910 SWLBBWPDNJTGJT-UHFFFAOYSA-N 450.930 4.364 0 1 JIAF CCNc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1 95589794 WJTTUIKKVNETSE-UHFFFAOYSA-N 490.585 4.100 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@H](OC)CN(C)C2=O 95687180 OMEUATMRNSVHPN-LLGFUMIMSA-N 487.563 4.184 0 1 JIAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cn(Cc2ccccc2)nn1 96170146 RBTHCLRVHIMOBA-UHFFFAOYSA-N 469.932 4.214 0 1 JIAF C[C@@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O 96177779 PJZAQJHQXMSDGY-SIBMTPJYSA-N 455.480 4.188 0 1 JIAF Cc1cc(N2CC[C@@H](CN3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(C)c(S(C)(=O)=O)c1 96922467 LKZILDARZCXPMS-SFTDATJTSA-N 469.651 4.270 0 1 JIAF C[C@H]1C(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C(=O)[C@@H]1C 100893843 VVAKFMYPSHJCMB-MQSCRBSSSA-N 462.590 4.334 0 1 JIAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCN1CCN(C)CC1 104292533 VXAVRLIDGLMJGT-GOTSBHOMSA-N 467.029 4.247 0 1 JIAF O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccnc1 114979868 OYIDADXRZPYNCD-VWLOTQADSA-N 498.048 4.401 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCN(C)C[C@@H]2c2ccccc2)n2c1COCC2)c1ccccc1 146055940 SECSZJZCVDJCCZ-AOYPEHQESA-N 486.616 4.028 0 1 JIAF CCCCOc1nc(C(C)(C)C)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146281974 MPENCCFGOOZNCI-MRXNPFEDSA-N 479.618 4.489 0 1 JIAF COC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1 169329638 VVDICEHDBPRZGT-UHFFFAOYSA-N 458.484 4.404 0 1 JIAF CCCCOc1cccc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2nnc(C)s2)c1 169689023 HWYZMJIXAKCHEE-OALUTQOASA-N 453.520 4.083 0 1 JIAF COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CC[C@H]2NC(=O)C1(NC(=O)C(F)(F)F)CC1 169697120 MBIKZIVONJGCJQ-QGZVFWFLSA-N 480.870 4.108 0 1 JIAF C[C@H]1C(=O)[C@H](C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C(=O)N1c1ccccc1 169717337 UJQJFKSBSKOZLZ-FDDCHVKYSA-N 466.534 4.050 0 1 JIAF CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2)sc2c1CCCC2 195477354 FHWYVIJGQZWILE-RFZJPIJTSA-N 490.581 4.367 0 1 JIAF CC(C)Oc1ccc(Nc2ncc(N3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)cc1F 204090342 RHKXPSRPLJATML-UHFFFAOYSA-N 472.948 4.452 0 1 JIAF COc1ccc(C(=O)NC[C@@H](c2cnc(C(F)(F)F)nc2)N2CCC(F)(F)CC2)c(Cl)c1 207667017 OSCKMFOORDQFCQ-INIZCTEOSA-N 478.849 4.360 0 1 JIAF COc1ccccc1N1CCN(C[C@@H](O)CCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1 473103919 NEGKSWMIZLWJGG-SANMLTNESA-N 483.616 4.194 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@H]2N[C@@H](C)Cc4ccc(F)c(Br)c42)OCO3)n1 587791869 HNVKMOJVYYOXTP-CHNSCGDPSA-N 476.302 4.211 0 1 JIAF Cc1cccc([C@]2(c3ccccc3CN3CCN(C)CC3)NCCc3c2c(C(C)C)nn3C)c1 962914310 FENAABRNCZBJAW-GDLZYMKVSA-N 457.666 4.037 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(N1)c1ccccc1-c1nnc(-c3ccc(F)c(F)c3)cc12 962917114 ZGDQWOVPWKJBQJ-OZXSUGGESA-N 459.427 4.432 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 963177291 IJVBYKKJVUGWNE-SJCJKPOMSA-N 480.748 4.052 0 1 JIAF CC1(C)CN[C@@]2(C[C@H](NC(=O)c3cccs3)c3cc4c(cc32)OCO4)c2cc3c(cc21)OCO3 963390603 LKJABXXKAWOBAR-HFJWLAOPSA-N 476.554 4.205 0 1 JIAF COc1ccc2c(=O)c(OCCCCCN3CCOCC3)c(-c3ccc(OC)c(OC)c3)oc2c1 1857773188 IHVNMZMWATXWAI-UHFFFAOYSA-N 483.561 4.367 0 1 JIAF Cn1c(C2(NC(=O)c3ccc(=NCC4CCCCC4)[nH]c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21 1911574104 JHZUBZROFCDPJE-UKTHLTGXSA-N 487.604 4.289 0 1 JIAF O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1 13634695 ADYZRQHNPQJLDQ-MFMCTBQISA-N 498.623 4.454 0 3 JIAF CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 776617 GTKCBCFTGRDZAX-JTHBVZDNSA-N 497.661 4.213 0 1 JIAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2488266 WXHRLXHKKZDJDD-JOCHJYFZSA-N 471.573 4.078 0 1 JIAF CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2488850 ICVONLWVYQILHR-JOCHJYFZSA-N 485.650 4.070 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4045153 VRTTYLGRANZVDA-IOVBKTKQSA-N 461.965 4.160 0 1 JIAF O=S(=O)(NCCN1CC(CN[C@@H]2CCCc3ccc(Cl)cc3C2)C1)c1cccc2ccccc12 13439522 JIEXAWQYFXKUHL-RUZDIDTESA-N 498.092 4.241 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1NS(=O)(=O)c1cccc2ccccc12 13476872 ZJKHZMBTZHIBGZ-QHCPKHFHSA-N 474.538 4.066 0 1 JIAF CCCCN1C(=O)CC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13491740 FNEABXZJILEWBM-UHFFFAOYSA-N 458.566 4.370 0 1 JIAF CC(C)[C@H](C(=O)NCCc1ccc(Cl)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957143 DEGRHCBWLSVNHB-AMGIVPHBSA-N 493.007 4.240 0 1 JIAF biogenic CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC(C)C)CC(=O)N23)cc1OC 16032724 SBNCKWKTWGGIEU-AMGIVPHBSA-N 475.589 4.306 0 1 JIAF biogenic COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(C(c2ccccc2)c2ccccc2)CCO1 27704664 SOCSBCTWUXZMAS-FQEVSTJZSA-N 465.981 4.151 0 1 JIAF O=C(N[C@H]1CCCC[C@H]1C(=O)NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1 28568986 UUJCILFUAUVCOT-VPUSJEBWSA-N 473.661 4.462 0 1 JIAF N[C@H]1CN(c2cc(-c3cccc(OC(F)(F)F)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F 28823843 HVMHDJDTXQIXFN-KDOFPFPSSA-N 454.374 4.391 0 1 JIAF Cc1nc(-c2ccc(CCNC[C@H](O)c3ccc(Cl)c(NS(C)(=O)=O)c3)cc2)cs1 28958917 GYBRSFWAQZVMDN-NRFANRHFSA-N 466.028 4.009 0 1 JIAF COCOc1ccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1 29132203 LRNRNRXNIMUPQJ-UHFFFAOYSA-N 467.469 4.161 0 1 JIAF COCCCNC(=O)[C@@H](C)Sc1nnc2c3cc(C)ccc3n(Cc3ccccc3F)c2n1 35702538 DTJAONWDUAMDPM-MRXNPFEDSA-N 467.570 4.109 0 1 JIAF Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CCN(Cc3cc(F)cc(F)c3F)C2)no1 45334726 QCAHBDSGJLPUBO-LJQANCHMSA-N 456.468 4.290 0 1 JIAF C=Cc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1 45498573 WJBWDHCGIKSMMX-UHFFFAOYSA-N 473.558 4.145 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4ccc(Cl)cc4)ccc3nc2-1 71329938 SBPBAERBUORLGK-SANMLTNESA-N 458.901 4.400 0 1 JIAF C[C@H](CCN1CCOCC1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72182034 KHUVOBJSURPDFU-CXAGYDPISA-N 465.438 4.006 0 1 JIAF COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82085079 BUEDWFLHTKEPMK-HXUWFJFHSA-N 496.589 4.255 0 1 JIAF CN1CCN(CCCN2CCC3(N(C)C)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 82151018 JWSWGPUREKWBJO-WNUBJLNHSA-N 460.710 4.360 0 1 JIAF CC(C)=C1CN([C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@@H](O)C[C@H]5[C@@H]4CC[C@H]3[C@H]2O)C1=O 84741128 VSNSBSZXWOFUMA-VAYDHFJYSA-N 472.714 4.084 0 1 JIAF CC(C)=CCCOc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@H]2O 95485981 SIULEMGICFOQLA-VPHKFGTKSA-N 470.518 4.105 0 1 JIAF biogenic,in-vitro C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 95708766 ICWDWFFDSRPFBF-HOOSLVGPSA-N 496.583 4.172 0 1 JIAF COc1ccc(C(=O)Nc2cccc([C@@H](CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1 114344288 WPDWJWPDAWEUDW-XMMPIXPASA-N 498.587 4.095 0 1 JIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)ncnc12 114347803 YWZXPHGLOMUDHA-UHFFFAOYSA-N 481.434 4.492 0 1 JIAF CC1(C)c2[nH]nc(Nc3ccnc(C(F)(F)F)n3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 115990962 OLUNGVPQMWVIAU-HIFRSBDPSA-N 457.460 4.279 0 1 JIAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1[C@H]1CCC(F)(F)C1 118682360 RHIJMDNVEPLDED-DLBZAZTESA-N 456.472 4.218 0 1 JIAF COc1cc(Cl)cc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1 139424857 PMSJQUIABBSGQR-GATLKJJBSA-N 453.970 4.129 0 1 JIAF CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@@H](O)[C@H](N)C3)n2)c1F 140246087 UPYHXTVTHXTKNF-XCAVEKCSSA-N 466.532 4.438 0 1 JIAF CC(C)CN(Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccccc1 169292692 ZGEMMPSEWKJKSQ-GNPXQVHSSA-N 469.585 4.047 0 1 JIAF Cn1nc(-c2cccc(CN[C@H]3CCc4ccc(O)cc43)c2)c2cnc(NCCCN3CCCC3)nc21 206781896 XBPSQTPLLIVDEH-SANMLTNESA-N 497.647 4.411 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(=N)NO 261113587 IKDITXHTDMCRRN-PKTZIBPZSA-N 491.569 4.248 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299879946 LMMQDNISMADOIP-BFLUCZKCSA-N 453.542 4.230 0 1 JIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 299885079 UXUHWDZFUXWGQD-FQKWBIIUSA-N 465.502 4.118 0 1 JIAF Cc1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1F 586942278 CGNUELICOYQPTI-UHFFFAOYSA-N 491.180 4.056 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3sccc3S(=O)(=O)Nc3cccnc3)nc2c1 586952551 HYORGVOBVIRQSL-UHFFFAOYSA-N 493.364 4.036 0 1 JIAF O=S(=O)(c1cc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)ccc1Cl)N1CCc2ccccc21 586956387 JCHBHFXUQCZWTI-UHFFFAOYSA-N 465.922 4.217 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(Br)nc3[nH]2)C[C@H]2CCCC[C@@H]21 586962542 XXERVVIBBXNHCN-COXVUDFISA-N 461.385 4.415 0 1 JIAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2C1 587035002 RQWYNUVNLJETBV-UHFFFAOYSA-N 454.596 4.417 0 1 JIAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(I)cnc(Cl)c4[nH]3)cc2N1 587122721 DBQDTECDFGDRQB-YLWLKBPMSA-N 482.635 4.387 0 1 JIAF Cc1cc(Cl)cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 587137194 SKWXGOVVLAOXPS-UHFFFAOYSA-N 488.766 4.114 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(Cl)nc4[nH]2)cn3C2CC2)C1 587172237 DPIVPPWJASBPLB-CYBMUJFWSA-N 466.948 4.385 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587232501 YBINDAQYISPMJD-MNOVXSKESA-N 464.282 4.260 0 1 JIAF CC(C)(C)n1cc2c(n1)[C@@]1(CC3(CCNCC3)O2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582951 RUYHDPMRHKLNEY-ZBLYBZFDSA-N 475.545 4.106 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCCCC2)nc2ccccn2c1=O 587589010 MNODCPNIZDDLBB-SQJMNOBHSA-N 469.497 4.093 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2C 587684274 PCRNRUQJHPOMHQ-OVWNDWIMSA-N 468.164 4.413 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)Oc3ccc(Br)cc32)N1 587684310 PHKMBFQQMSQAJK-AYLIAGHASA-N 483.131 4.489 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2cccc(C(F)(F)F)c2)N1 587713265 MUDNTMXVHKLNPW-VOJFVSQTSA-N 480.321 4.429 0 1 JIAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 587784796 JJKBGVXUHZJCJO-QWRGUYRKSA-N 453.667 4.159 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808486 QIKYPLNASRZFOV-ZAMGYDSWSA-N 496.373 4.345 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1nc(C(F)(F)F)cc1C1CC1 587867716 CNSOHIPWTMWQCO-UHFFFAOYSA-N 459.350 4.406 0 1 JIAF COc1cccc(NC(=O)C(C)(C)C)c1[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964915 JYVVZCNRTSFPLS-IFXJQAMLSA-N 452.885 4.300 0 1 JIAF C[C@@]1(Cc2cccc(C(=O)O)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963420559 WSNGMLQCGJUVKA-NEKDWFFYSA-N 468.509 4.476 0 1 JIAF N[C@H]1C[C@]2(c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)C12CCC2 963581753 ONLKVWIMMAWMLD-NVQXNPDNSA-N 494.517 4.455 0 1 JIAF NCCCCNCCCCN1C(=O)c2cccc3c(-c4cc(=O)c5ccccc5o4)ccc(c23)C1=O 1772589550 WEYXXXSSTYZQSS-UHFFFAOYSA-N 483.568 4.318 0 1 JIAF CC[C@@H](NCc1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc2c(c1)OC(F)(F)O2 1772621303 XQPRISWLLJGYTA-MAUKXSAKSA-N 461.509 4.205 0 1 JIAF CCOC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=C[C@H](C)C[C@H](OC(=O)[C@H](C)CC)[C@@H]21 2356409097 YPDQYNBXUIFKKK-XIYMNBTGSA-N 450.616 4.194 0 1 JIAF CC(=O)O[C@H]1CCCCCCCCCC[C@@H](C)OC(=O)C=C[C@@H](OC(C)=O)[C@H]1OC(C)=O 2356490035 UERYSGLWCGRHSZ-TYVKFHQSSA-N 454.560 4.184 0 1 JIAF Cc1cc2nc3n(c2cc1C)C[C@@H]1C[C@H](C(=O)NCc2cccc(Br)c2)N(C)[C@H]31 36378306 LRIFKLKGLGSUDN-DQLDELGASA-N 453.384 4.107 0 3 JIAF CCc1nc2c(OC[C@H]3COc4ccccc4O3)cccn2c1N(C)C(=O)c1cccc(OC)c1 61895388 UNCZARONEKENJF-HXUWFJFHSA-N 473.529 4.401 0 3 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@@H](CC(=O)NCc2cccs2)C1 61923513 WZLRAAQSSQMXBO-LJQANCHMSA-N 471.598 4.085 0 3 JIAF CC[C@@H](O)CNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc(Br)ccc1F 774045 UNQXYMUCUHCXMW-CQSZACIVSA-N 463.303 4.420 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 28377798 OZJUPIFWXBJENA-UHFFFAOYSA-N 457.939 4.012 0 1 JIAF CC(C)[C@@H](CNc1nccc(OCc2ccc(Cl)cc2Cl)n1)NC(=O)[C@H]1CCCN(C)C1 28567887 NWOFAIGNVNRPDV-OXJNMPFZSA-N 480.440 4.257 0 1 JIAF CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(C[C@@H](O)CNC(C)C)c1=O 29210096 FSLOCJIITKZHNS-FQEVSTJZSA-N 474.388 4.446 0 1 JIAF CC[C@H](c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 38749518 NTQOGRLUBILFEL-JOCHJYFZSA-N 489.645 4.460 0 1 JIAF CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C3CC3)c2o1)C[C@@H](O)c1ccco1 40933186 IXKPSEFQKFEDNJ-JOCHJYFZSA-N 495.963 4.271 0 1 JIAF CCOC(=O)C[C@H](C)NC(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1 40950913 KUQHSJYMXQLNJM-ZDUSSCGKSA-N 481.977 4.027 0 1 JIAF COc1ccc(CNCc2ccccc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(C)c1 45303011 AYEHWZRKFFNPEZ-UHFFFAOYSA-N 493.673 4.335 0 1 JIAF Cc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2 64447358 QNOWPIAIUWJQEZ-UHFFFAOYSA-N 454.534 4.185 0 1 JIAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@@H]4C[C@H](O)CCO4)c(C)c3oc2=O)ccc1O 71329767 OHZWEOWEJKTUPX-HYBUGGRVSA-N 479.529 4.444 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 82198724 CSJNPBTWTJBWQG-MDNUFGMLSA-N 496.585 4.176 0 1 JIAF COc1ccc(-c2cn(C[C@@H](Cc3ccccc3)NC(=O)Nc3ccccc3)nn2)cc1OC 95784231 JBYSRWSAYOWWKS-JOCHJYFZSA-N 457.534 4.395 0 1 JIAF CCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)[C@@H]1CCOC1 96172532 BEKKKBHJDOWLJO-MRXNPFEDSA-N 461.584 4.240 0 1 JIAF Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc2n1 96928374 SKPFWUZQAIPSMW-UHFFFAOYSA-N 479.462 4.441 0 1 JIAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1 102695101 RQYKYUKALTUHLV-NRFANRHFSA-N 457.530 4.444 0 1 JIAF C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)CNC(=O)c1ccccc1 103180772 ARJPYECHSRSYJH-VQTJNVASSA-N 460.599 4.479 0 1 JIAF COc1cc(NC(=O)N2CCC(F)(c3ncc([C@H](O)CO)cc3Cl)CC2)ccc1C(F)(F)F 141065651 HJOXIXDBXLAFDD-MRXNPFEDSA-N 491.869 4.281 0 1 JIAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC(N2CCCCC2=O)CC1 144213747 UPJVPGJWCLFPCF-UHFFFAOYSA-N 495.587 4.381 0 1 JIAF Cc1ncc([C@@H](CNC(=O)c2cccc(Cl)c2Cl)N2CC(F)(F)C(F)(F)C2)cn1 217087055 GIZNNAFXEWWKND-CQSZACIVSA-N 451.251 4.149 0 1 JIAF CCCCC/C=C\C/C=C\C=C/C=C/[C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O 231931145 BGGYAYMMFYBWEX-LWUNGCGESA-N 481.655 4.489 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299885595 VRTTYLGRANZVDA-KHODDQBWSA-N 461.965 4.160 0 1 JIAF COc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 473117996 JQJIDGVCXCBSHT-UHFFFAOYSA-N 475.637 4.080 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(Br)cnc3[nH]2)c1 586929094 RNCBRUZWPADDQT-UHFFFAOYSA-N 492.443 4.408 0 1 JIAF Cc1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1C 586943020 LVHGCPIRTSXJLW-UHFFFAOYSA-N 487.217 4.226 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccnc(Br)c3[nH]2)C[C@H]2CCCC[C@H]21 586957473 BBWSFRYPJMJVHA-XYPHTWIQSA-N 461.385 4.415 0 1 JIAF O=C(Nc1nc(Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cs1)c1cccs1 587019938 SWCZFBJYWPIPNX-UHFFFAOYSA-N 472.495 4.218 0 1 JIAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587226974 GTLMLCKICVGPBB-UHFFFAOYSA-N 471.542 4.382 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421042 ZVBHFEUPWCHUOT-IVZQSRNASA-N 456.292 4.145 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccccc1)[C@H]1C(=O)Oc4cc(O)ccc4C1=O)[C@@H](C2)C3=O 587454394 TXJGETKMBPVXDW-IGBNWMJKSA-N 484.504 4.499 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CN1CCC(C(N)=O)CC1)(c1ccc(Cl)cc1)CC2=O 587462469 OXEDGVUOBWQQIS-VWLOTQADSA-N 456.970 4.056 0 1 JIAF CC(C)([C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)N1CCN(Cc2ccccc2)CC1 587595004 OCMLGGVOSNLYPL-IGKIAQTJSA-N 458.558 4.319 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610887 HLTYDTCAWGDGCL-BQMFCVJUSA-N 452.532 4.625 0 1 JIAF COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCC(=O)O 587792941 MDJRAYOVOXSCFA-QKVFXAPYSA-N 452.320 4.248 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(N)c4c3)ccn2)CC1 653723511 FBKNXSIEOAYNBP-XMERXJNXSA-N 468.605 4.372 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1C[C@@H]([C@@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)C1 962892677 GMUQPFDCZKWKPJ-RZJWPFCGSA-N 458.505 4.111 0 1 JIAF COc1ccc(C2=C(N)Oc3ccc(Cl)cc3[C@]23NCCc2c3c(C(C)C)nn2C)cc1 962911044 ODHSYSXDOVHILT-VWLOTQADSA-N 450.970 4.315 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(CCN1Cc1ccccc1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962958371 PVQOSIBHELNPLO-JYFHCDHNSA-N 488.550 4.390 0 1 JIAF COc1ccc2c(c1OC)[C@]1(CCN(Cc3ccccc3)C1)N(C(=O)c1ccccc1N)CC2 963150302 VBUOOFMVLYVTSX-MUUNZHRXSA-N 457.574 4.086 0 1 JIAF COc1ccc(CC[C@@]2(c3ccc(F)cc3F)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963468712 ITZVKEYOWVTWJS-NVQXNPDNSA-N 453.485 4.463 0 1 JIAF Cc1c(O)ccc2c1[C@](C[C@H](C(=O)O)c1ccc(Cl)cc1)(c1ccccc1)N[C@H](C(=O)O)C2 963469834 KPLMHLNIGGVJMG-WOVHNISZSA-N 465.933 4.455 0 1 JIAF COc1ccc(-c2ccc(CNc3c(C)nc4c(N5CCOCC5)nccn34)cc2)cc1OC 1772608841 LHPOEXVSMREVBK-UHFFFAOYSA-N 459.550 4.171 0 1 JIAF O=C1C[C@H](C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)NC(=O)N1 1772648388 PBAIVMTXLHPZGT-JYLQPTBZSA-N 467.485 4.062 0 1 JIAF Cc1c(C(=O)N2C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)cnn1-c1nc(O)c2sccc2n1 1857533852 PZPLISOQINUWDT-UWVGGRQHSA-N 479.406 4.094 0 1 JIAF COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(OC)c1C(N)=O 1857567388 LRSOQWKCWLRMRR-UHFFFAOYSA-N 474.605 4.371 0 1 JIAF CN(C/C=C/c1ccc(-c2cccnc2)cc1)CCNS(=O)(=O)c1cccc2cnccc12 1857593942 NVYBSSPXDBPSKK-SNAWJCMRSA-N 458.587 4.220 0 1 JIAF CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1 1857612755 JLFKFZCHXXAPEM-UHFFFAOYSA-N 472.485 4.280 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CCC[C@@H](C2=C[C](N)NC=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356836580 UDNMSDUZEIZDLJ-BAURHKQJSA-N 461.538 4.026 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1 773017 LFUVVNHVOQVVDV-PFATUAPWSA-N 480.948 4.299 0 1 JIAF CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)NCc3ccccc3N)ccc1O2 777798 PESLOBFJXJPHOV-HHHXNRCGSA-N 498.627 4.193 0 1 JIAF Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1 1893798 BULNUZLAWDZAIP-UHFFFAOYSA-N 472.394 4.054 0 1 JIAF CCCN(CCC)C(=O)c1ccc2nc(Nc3cc(OC)c(OC)c(OC)c3)n(CCCN)c2c1 28823359 IQPAMJYLIOJYDH-UHFFFAOYSA-N 483.613 4.417 0 1 JIAF Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)nc2ccccc21 29128350 YXDLFFKESRTHHC-QFIPXVFZSA-N 459.575 4.086 0 1 JIAF O=C(NCCc1ccccn1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 35833406 BKNLFUYWWCRDDZ-UHFFFAOYSA-N 456.512 4.462 0 1 JIAF O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1 42888305 FIYHUIJHAVEJNN-HXUWFJFHSA-N 479.930 4.414 0 1 JIAF COc1ccc([C@@H]2C(=O)[C@@H](c3ccc4c(c3)CCCC4)N=C3SCCC(=O)N32)cc1OC 49088233 CPYWLBNHFYMKHP-DHIUTWEWSA-N 450.560 4.269 0 1 JIAF C[C@H]1C2=C3C=C[C@@H]4[C@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)CC[C@H]1CO 70451107 RTTKAJBMTZQUIO-HTCPDHRQSA-N 486.693 4.041 0 1 JIAF biogenic,in-vitro O=C([C@@H]1C[C@H](n2cc(-c3ccccc3Cl)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 95573454 NGVSKMRZCNELBT-OFVILXPXSA-N 492.023 4.386 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@H](OC)CN(C)C2=O 95681089 KSGMCQNGSPAWRQ-OUDXUNEISA-N 497.636 4.050 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95686912 TVFIPTUYDRXCGZ-WOVHNISZSA-N 496.652 4.224 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cccc(Cl)c1)CC31CCN(C(C)=O)CC1 95865366 DGRBWNDLWRUIED-XMMPIXPASA-N 482.024 4.270 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2)[C@H]1CO 95877479 UNWVXLXURJMBRN-NIJXNBFTSA-N 452.551 4.055 0 1 JIAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1 95902154 HYQMBLXITOJPAN-NTYBTQPHSA-N 487.556 4.032 0 1 JIAF CSc1ccc([C@@H]2[C@H](C(=O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 100287527 UCCUWMISPXSPNY-RTBURBONSA-N 451.573 4.029 0 1 JIAF COc1ccc2c(c1)CC[C@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4F)CC3)C[C@@H]21 100815885 UTIVRFVHAVYEJU-DDOGDFNNSA-N 499.652 4.409 0 1 JIAF Cn1cc(-c2cc(NS(=O)(=O)CCF)ccc2Oc2c(F)cc(F)cc2F)c2cc[nH]c2c1=O 146765224 IDDSJBUKUMTEJZ-UHFFFAOYSA-N 495.454 4.454 0 1 JIAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OCC(F)(F)F)c2)n(-c2ccccc2Cl)n1 169707154 SADKCSVZJWZPGJ-CJNGLKHVSA-N 492.885 4.454 0 1 JIAF CCN[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(F)c(F)c1 202731696 BLCMOWYYKUQCGE-ZEQKJWHPSA-N 476.633 4.477 0 1 JIAF COc1cc(OC)cc(N(CCn2cccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204158247 XPKLWQVCOXZZKV-UHFFFAOYSA-N 455.522 4.082 0 1 JIAF Nc1nc2c(s1)[C@@H](c1cc(Cl)ccc1OCC(=O)O)N(C(=O)OCc1ccccc1)CC2 206884374 JRGDPYBRJFNEMN-LJQANCHMSA-N 473.938 4.126 0 1 JIAF Cn1cc(Nc2nc(N[C@@H]3CCC[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)c3[nH]cnc3n2)cn1 221317250 QFGQRAXSTLOSQJ-MOPGFXCFSA-N 487.612 4.281 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@H]2[C@H](c2cccc(F)c2)N[C@H]1c1cccc(F)c1 253953050 XHHHRPPGOTYWLB-MLCQCVOFSA-N 484.572 4.465 0 1 JIAF CCCCCOc1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2cc1Br 586930088 PAIFUDTUMAAXAQ-UHFFFAOYSA-N 466.401 4.327 0 1 JIAF Cc1nc(C)c(Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)s1 587010762 BEKCUIZZKFCQAL-UHFFFAOYSA-N 488.661 4.269 0 1 JIAF CCCn1cnc2c1c(=O)n(CCCCc1cc3c4c(cccc4n1)C(=O)c1ccccc1-3)c(=O)n2C 587105057 MNVHCYDGUWTYTK-UHFFFAOYSA-N 493.567 4.089 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)nc2c1 587194207 OEKQITOIAHZTPP-CQSZACIVSA-N 469.380 4.020 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc(CCNC(=O)Cc5ccccc5)[nH]c4c3)o2)cc1 587228972 WIXMFDRGUJEZBT-UHFFFAOYSA-N 453.502 4.190 0 1 JIAF CCOC(=O)CCC(=O)NC[C@@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340204 UMEZOSHGGDLPNN-ZEQKJWHPSA-N 471.525 4.135 0 1 JIAF COC1CC(C)(C)N(CCOC(=O)CC[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)C(C)(C)C1 587389544 BHTFPDAJLSGJEC-AREMUKBSSA-N 460.615 4.293 0 1 JIAF Cc1ccc2nc(N3CCCCC3)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1 587591949 XNXKURKDWANVRB-ATIYNZHBSA-N 483.524 4.402 0 1 JIAF C=CN1CCCC[C@H]([C@@]2(c3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587594159 LPYRXDKKBSUMIN-XAJLNHFYSA-N 456.498 4.417 0 1 JIAF CCOC(=O)COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587598869 YRODVEYJKITSQQ-RDGATRHJSA-N 450.443 4.046 0 1 JIAF Cc1nn(C)c2nc(C3CC3)cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c12 587660066 BRSYRBKMRIGEFE-UHFFFAOYSA-N 453.477 4.359 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3c(c2)C(C)(C)C(=O)N3)N1 587789118 ABXGWHUFKBGSBY-MYODQAERSA-N 475.358 4.461 0 1 JIAF COc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587790598 IQEZTEBSFCIHST-YTEVENLXSA-N 459.315 4.449 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844849 CBINXDWANKWXJO-YYSFKGJASA-N 460.752 4.213 0 1 JIAF CCN1C(=O)[C@H]([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)C(=O)c2ccccc21 962956989 MOBPPXFYYYFUNY-QPPBQGQZSA-N 472.507 4.438 0 1 JIAF COc1cccc2cc3c(nc12)[C@](CC(C)C)(c1c[nH]c(C(=O)NCCCn2ccnc2)c1)NCC3 963044869 DYSBYJNYMKGWAL-NDEPHWFRSA-N 486.620 4.024 0 1 JIAF C[C@]1(C[C@@H](c2ccccc2)[C@H]2C(=O)Oc3ccc(O)cc3C2=O)NCCc2c(C(=O)O)cccc21 963130180 IPRPIMLGNGNAJR-FFCVWOAGSA-N 471.509 4.043 0 1 JIAF COc1ncccc1[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199113 WBKOMOQGZARLBU-LAUBAEHRSA-N 463.843 4.048 0 1 JIAF Cc1cc([C@]2(c3ccc(Cl)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccc1Cl 963201433 GMVXMVSHKAYLTL-STWLZBDKSA-N 481.383 4.075 0 1 JIAF CCOC(=O)C1=CN(CC)c2c(cc(F)c(F)c2F)[C@@]12NCCc1c(OC)ccc(Cl)c12 963269885 LZOLZANXWDCHMK-HSZRJFAPSA-N 466.887 4.442 0 1 JIAF CC[C@]1(c2ccccc2Cl)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963687581 OEZSHBFMHHUKFN-DPZBCOQUSA-N 478.976 4.107 0 1 JIAF C[C@@H](CN)NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772617714 NYNCRAJQHCFVKR-HNNXBMFYSA-N 492.942 4.056 0 1 JIAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4nccs4)CC3)cc2)[C@@H](N(C)C)C1 1772631621 ASSQYKLXOWFGHS-RSXGOPAZSA-N 479.669 4.447 0 1 JIAF Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)[C@H]2CCCCN2)sc1CO 1772656265 NZFAIQJEZJFXEA-YLJYHZDGSA-N 462.978 4.345 0 1 JIAF CCn1c(=O)cc(N2CCOCC2)c2cc(-n3c(-c4ccccc4)cn(C(C)C)c3=O)ccc21 1857534190 GMGHZSOVKSGKIW-UHFFFAOYSA-N 458.562 4.058 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CCN(C)CC3)cc21 1857589701 FGMRSEMLPBYPIK-UHFFFAOYSA-N 468.601 4.164 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CCC(F)F)cc21 1857599083 KIABJJDMTANVKA-JOCHJYFZSA-N 493.554 4.476 0 1 JIAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccc([C@H]2CCOC2)cc1 1857605314 PCTVDWXPDCYETC-SFHVURJKSA-N 486.977 4.465 0 1 JIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(F)cc5Br)cc4)c12)CCC3 1857606876 WMWGSEPZXHYVKR-UHFFFAOYSA-N 480.341 4.405 0 1 JIAF CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN 2356285276 WPGYUFCFBKWCSL-JOCHJYFZSA-N 473.547 4.348 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)[C@@H]1OC(C)=O 2356536741 AOLXWOJZYPAABO-PQLLOHDGSA-N 492.653 4.405 0 1 JIAF CCN1CCN(c2ncc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc23)CC1 4076368 ZTAZPRXIXQQASE-UHFFFAOYSA-N 454.958 4.300 0 3 JIAF CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 61921167 UDYBWFADOBICAZ-WNCULLNHSA-N 487.625 4.106 0 3 JIAF O=C1N=C2SC=C(NC(=S)Nc3ccccc3)N2NC12c1ccccc1-c1ccccc12 1636698 XHXGHDSOXSSWPR-UHFFFAOYSA-N 455.568 4.146 0 1 JIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4205239 SHMZPWRNOUNQGF-OACQNMCBSA-N 482.781 4.400 0 1 JIAF Cc1ccccc1CSc1nc2ccccc2c(=O)n1CCCC(=O)NC[C@@H]1CCCO1 9473125 FWDDEQXTAVNMNA-FQEVSTJZSA-N 451.592 4.073 0 1 JIAF c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCCc4nnn[nH]4)n3)cc2)cc1 13452705 SWYLTTMPRQSEEW-UHFFFAOYSA-N 460.586 4.448 0 1 JIAF CCOC(=O)CN(C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1)C1CCCCC1 27519358 GNNFDALZJBWFNK-HTXNQAPBSA-N 491.588 4.318 0 1 JIAF CNc1ccc(/C=C/c2cnc(OCCOCCOCCF)c(I)c2)cc1 28643286 MNFDEPKQRJFBNO-NSCUHMNNSA-N 486.325 4.280 0 1 JIAF Cc1cc(C(=O)Nc2cccc(CC(=O)O)c2)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1 59648932 KDQQDGQGYXWECN-NRFANRHFSA-N 460.530 4.459 0 1 JIAF O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@@H]3C[C@H]3c3ccccc3)C(=O)[C@H]2C1 72107449 XRMMCTRJDOBPAE-BMGDILEWSA-N 459.333 4.030 0 1 JIAF CSCC[C@@H](Nc1nc(-c2cccc(Br)c2)cs1)C(=O)NC[C@@H]1CCCO1 82194518 RMBGDSMUETXREK-JKSUJKDBSA-N 470.458 4.401 0 1 JIAF CN(C)S(=O)(=O)c1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 84668638 NOKAMCQRCZZFJQ-UHFFFAOYSA-N 494.613 4.084 0 1 JIAF CCOC(=O)Cn1c(CN2C3=Nc4ccccc4C(=O)NC3=Nc3ccccc32)nc2ccccc21 95560621 GDTZFEZVSUOIMY-UHFFFAOYSA-N 478.512 4.123 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95687075 UTCLIJXWEXDFAS-WZOHSFFVSA-N 473.658 4.421 0 1 JIAF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1 95875600 UFGSLIIBFIKYGC-RGSZASNESA-N 463.622 4.239 0 1 JIAF COC(=O)C1=C(C)[C@H](O)[C@H](C)[C@@](C)(c2cc(OC)c(C)c(OC)c2COc2ccccc2)O1 169338676 ZWIMXBHOTBFAPZ-CGSPVCNISA-N 456.535 4.281 0 1 JIAF COc1ccc([C@@H](C(=O)[C@H](O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1 169691690 OQJQMMIPPZRVGO-RRPNLBNLSA-N 455.558 4.343 0 1 JIAF Cc1nc(NC(=O)N2CCN(C3CCCC3)C2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1 218074692 XEJIAICXFVLKKE-UHFFFAOYSA-N 461.526 4.190 0 1 JIAF O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1 253803539 FQXDXSUCYIDGPA-AKAXFMLLSA-N 479.528 4.242 0 1 JIAF COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](c3ccc4c(c3)OCO4)C2)cc1 299851091 FCECSHNJMKRLTB-NRFANRHFSA-N 490.512 4.441 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cncc(Br)c2[nH]1 586938630 XDRJCNHXBLXMGI-AWEZNQCLSA-N 469.430 4.110 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccnc(Br)c2[nH]1 586956246 BNULKWAGZREHGZ-UHFFFAOYSA-N 485.363 4.147 0 1 JIAF CC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586986000 TXSORLZQULUQJP-HNNXBMFYSA-N 490.301 4.039 0 1 JIAF CC(=O)N[C@@H](Cc1nc2cc(Br)c(C)nc2[nH]1)c1ccc(Br)cc1 586986670 ZFVAMYCGWUONPN-AWEZNQCLSA-N 452.150 4.211 0 1 JIAF CC1(C)Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@@H]([C@]2(O)C(=O)Nc3ccccc32)O1 586990593 ZLUPUKMTZRKKJF-WNJJXGMVSA-N 478.504 4.384 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4nc(C(F)(F)F)ncc4[nH]3)cc2)c1C(F)(F)F 587115086 MXJFQTSLIHWANE-UHFFFAOYSA-N 470.333 4.420 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2c(F)cccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329879 FRSGADQXZMRGJQ-SQJMNOBHSA-N 470.399 4.196 0 1 JIAF COC(=O)[C@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OCc1ccccc1 587517449 NGWDQIDQWNVXDS-AMGIVPHBSA-N 463.530 4.244 0 1 JIAF CC1=C(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)N2C=C(Cl)C=C[C@H]2N1 587656401 ZITPHTTYJFALHO-IBGZPJMESA-N 452.848 4.095 0 1 JIAF COCCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(Br)cc21 587680593 HZMDGVRFFJIYSR-GIPWTMENSA-N 498.190 4.122 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cccc(N)c1C(=O)c1cccc(N)c12 587743967 FVAKDJKKBKMBMZ-BSNNYGBQSA-N 452.327 4.123 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)N1 587855425 GBQNNTXTWLIBMP-XUSGNXJCSA-N 475.387 4.106 0 1 JIAF COc1cc([C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(OC)cc1C=O 962637330 ROTSXKGALZRLME-NZQKXSOJSA-N 483.517 4.055 0 1 JIAF CCOC(=O)Nc1ccsc1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963146197 NLIMQEQRYFUQLL-STQMWFEESA-N 453.542 4.109 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CC(=O)c1ccccc1O)c1ccco1 963150728 SBSIHMGEYNKEDL-UPCLLVRISA-N 484.530 4.205 0 1 JIAF O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2n1 1772586882 FYEAHLITOYMTAA-ZDUSSCGKSA-N 485.871 4.011 0 1 JIAF COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NC[C@H]2CCOC2)C4)c2ccccc12 1772622751 VDQUBWSHSKBCIE-MJGOQNOKSA-N 475.614 4.152 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN2CCOC[C@H]2CO1 1772641436 ZJFHLSCSEWIASA-HOTGVXAUSA-N 491.375 4.167 0 1 JIAF CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccoc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 1857542996 NWOZMHXOJGIQFO-BHKYNAABSA-N 450.535 4.117 0 1 JIAF C[C@H]1CN(c2ccc(Nc3nc4cc(Nc5ccc(F)c(F)c5)ncc4[nH]3)nc2)C[C@@H](C)N1 1857551168 UABMMJPUGHJBJI-OKILXGFUSA-N 450.497 4.305 0 1 JIAF CC1=NC[C@H](c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(Br)cc23)N1 1857553529 JKXYSINGHQEIJI-QGZVFWFLSA-N 452.761 4.357 0 1 JIAF COC(=O)[C@@H](C)NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356429647 CYBYBMHJHIFSJH-WBLPEWJJSA-N 477.686 4.071 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)C[C@H]1O 2356681099 GNBMPZIHNQLSMD-PFMKEGACSA-N 488.709 4.264 0 1 JIAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)cc1 61905075 KFWKJYHVKCEBTO-QHCPKHFHSA-N 497.444 4.330 0 3 JIAF COc1cc(Cn2c3ccc(NC(=S)NCc4ccc(C)cc4)cc3c(=O)n2C)ccc1F 61906297 CUARAGJCMRFGMS-UHFFFAOYSA-N 464.566 4.331 0 3 JIAF COc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2161205 TXFFZIXQYUGDMP-RNWIMVQKSA-N 465.553 4.408 0 1 JIAF biogenic C[C@H](Cc1ccc2[nH]c(C(=O)N[C@H](C)c3ccccc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1 3987632 QHXSVDZSGRYWKE-BCRFLOQVSA-N 487.600 4.111 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@@H](C)CN(C)C 4151882 MFNMIXKMMGRLKZ-FSJXIACGSA-N 492.389 4.145 0 1 JIAF Cn1cnc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 13761674 CSUKPQVMRKQBSB-QFIPXVFZSA-N 483.590 4.081 0 1 JIAF CCOc1ccc(CNS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)cc1OC 20581152 QKYHQCGTHAXGMU-UHFFFAOYSA-N 462.471 4.308 0 1 JIAF CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCCN2CCCCC2)c1 23360435 LBAOHMJIZKSWTK-UHFFFAOYSA-N 498.027 4.134 0 1 JIAF CC(=O)Nc1ccc(COc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1 26721014 ABUNJKGQVMIKAO-UHFFFAOYSA-N 476.552 4.405 0 1 JIAF Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 26772161 NOAJKRBLYPWHLX-JOCHJYFZSA-N 473.525 4.471 0 1 JIAF biogenic CCNC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951820 ACBAZTUYTSKGTP-UHFFFAOYSA-N 469.448 4.409 0 1 JIAF COc1cccc(NC(=O)c2cc(Br)cc(N3CCN(c4ccncc4)CC3)c2)c1 45188611 SMDDHZMVWJPHIM-UHFFFAOYSA-N 467.367 4.432 0 1 JIAF COc1nc2c(CCN3CCC(NCc4ccc5c(c4)NCCO5)CC3)c(Cl)cnc2cc1F 45191214 HWOIQHMZNYSLRV-UHFFFAOYSA-N 485.991 4.032 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCCc3cccs3)c2)cc1 45336525 WRUOJANLWRUOQM-UHFFFAOYSA-N 469.676 4.122 0 1 JIAF CC[C@@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1 72111501 QIQMUHOXVRMANV-HXUWFJFHSA-N 481.560 4.370 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1ccccc1F)C2 72124987 KYMTURMJKPIJCE-QHRIQVFBSA-N 466.460 4.197 0 1 JIAF COc1ccc(Oc2nc(NCCc3cc(OC)ccc3OC)nc(N(C)C(C)C)n2)cc1 82066329 XGSJDGBHVJSPKU-UHFFFAOYSA-N 453.543 4.189 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cccc(NC(C)=O)c2)cs1 82195062 VKJGQYKVBWLCBI-XJABCFGWSA-N 458.628 4.041 0 1 JIAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 88260679 ZHEPPBPVKCEYIQ-NZQKXSOJSA-N 483.461 4.301 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95690230 WREZSNUYDZQHHD-KYTVRQNUSA-N 479.621 4.155 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C 95690559 QPDYUGYUVJBCGY-OSWQYVSFSA-N 485.600 4.294 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NC(C)=O)CC4)nc3cc2Cl)CC1 100423412 PIINFVJVFRCBPD-MIRVZWSXSA-N 450.052 4.288 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)C3CCCCC3)CC2)C1 103230976 CUVABMIBYDVJPI-UHFFFAOYSA-N 469.504 4.391 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cnc(Cl)c(Cl)c1 146068273 XAXLSGAAISHAER-SUMWQHHRSA-N 465.381 4.226 0 1 JIAF COc1c([C@@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1ccc(S(C)(=O)=O)cc1 146946282 SARRLMZCRQWBDW-CYBMUJFWSA-N 471.970 4.145 0 1 JIAF O=C1OCCN1C1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1 215837521 LMLZGWZOVMFXRY-UHFFFAOYSA-N 470.533 4.229 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3ccccc3C(F)F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216889159 XQALSUCDPQNEGY-CPUCHLNUSA-N 465.501 4.250 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(Cl)cc2)s1 218233181 WUFHWWGCPRCXLY-FIXISWKDSA-N 463.922 4.272 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(F)cc2)[C@]12C(=O)Nc1ccc(F)cc12 299849370 LZVMJFSZBVBIQD-SLSDLSHTSA-N 450.441 4.280 0 1 JIAF CC(=O)c1ccc(-c2cccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)cc1 586880334 MNBOPVNWEPFLBG-UHFFFAOYSA-N 461.543 4.120 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4c(Cl)c(Br)cnc4[nH]3)cccc12 586942196 SYFHHJCLJSTGHH-UHFFFAOYSA-N 494.802 4.072 0 1 JIAF Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)c1c(CO)oc2cc(Br)cnc12 587275418 ACZDGLRAPIPKAW-UHFFFAOYSA-N 452.614 4.143 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2OC(=O)[C@H]1CN1C(=O)c2ccccc2C1=O 587474038 CGJKLYCWGGTJJX-PBBNMVCDSA-N 497.503 4.037 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(O)c(OC)c2)Oc2cc(O)cc(O)c21 587477319 FMWTYQBSLYACOC-SHQCIBLASA-N 492.480 4.034 0 1 JIAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)ccc1O 587535785 NTKMQJQQAGREOP-LSYYVWMOSA-N 488.492 4.254 0 1 JIAF O=C1c2cccc(O)c2C2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c(O)cccc21 587612387 URWTXTKASVOZES-QHCPKHFHSA-N 452.418 4.253 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587765915 FBMDFAYGVQRHHB-UXSWERMXSA-N 475.402 4.403 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)NC2CC2)cc1 587867007 UGWLNLGPYOTXJU-UHFFFAOYSA-N 451.470 4.398 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](C)N2 587867667 BWAWSCGDIBDWRB-XPTSAGLGSA-N 474.365 4.165 0 1 JIAF Cn1c(SCCCN2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnc1 653795845 WHEWCDCGFVTYAK-IBGZPJMESA-N 463.529 4.452 0 1 JIAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@]12c1cc(OC)c(OC)cc1C[C@H](C)N2C 962642008 YCSIVNJBEQTZLO-OWJWWREXSA-N 459.489 4.299 0 1 JIAF CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12c1ccsc1CCN2Cc1ccco1 962708641 JHRLXXYUYDFTSD-NTKDMRAZSA-N 460.596 4.415 0 1 JIAF CC(=O)Oc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963067973 PMDGFELRKRNHLT-HWBMXIPRSA-N 494.544 4.180 0 1 JIAF Cc1cc([C@@]2([C@@H]3N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)CCN(C(=O)OC(C)(C)C)C2)ccc1F 963508686 LEYWCZGGBFUBQT-HRRBBWQUSA-N 484.568 4.367 0 1 JIAF COc1cc(C(=O)N2C[C@@H](C)OC[C@@H]2CCO)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772585262 PLMHHBJXBHCBMU-WNYOCNMUSA-N 491.947 4.224 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CC=C(c4csc(-c5ccccc5)n4)CC3)n2)c1 1772627159 OBHXXVNXHJQOEN-UHFFFAOYSA-N 469.574 4.392 0 1 JIAF COc1cc(CN[C@H](CC(C)C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 1772632381 KJMHIONUOBNANI-JOCHJYFZSA-N 466.578 4.035 0 1 JIAF Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1[C@H]1CCNC(=O)C1 1772649558 ARSLLTCMIOZESX-GWJPWWOOSA-N 493.599 4.189 0 1 JIAF CNC(=O)c1cc(Oc2ccc([C@@H]3CC(c4ccc(Br)cc4)=NN3)cc2)ccn1 1857763574 XPTVIVOOIDXECV-FQEVSTJZSA-N 451.324 4.435 0 1 JIAF COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCN2CCOCC2)cc1OC 1857772365 MYZOUMUBCVZKHW-UHFFFAOYSA-N 453.535 4.359 0 1 JIAF CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCC=C(C)[C@@H]3C2)[C@@H]1OC(C)=O 2356543890 VGUHLWRVJLTZOP-WBMABHBISA-N 480.598 4.096 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@]12C 2356585266 KINGYHPWIGODKK-CCMKZZABSA-N 492.741 4.442 0 1 JIAF CCC(CC)c1cc([C@@H]2CN3CC[C@H]2C[C@H]3CNCc2ccc(CO)o2)nc(-c2ccncc2)n1 2356826731 HJRMWQCCUBHPAX-WRALFONMSA-N 475.637 4.495 0 1 JIAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2 13480498 WFAOFDKMYNXISN-ZEQRLZLVSA-N 452.459 4.176 0 1 JIAF biogenic O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3cc(Cl)ccc23)CC1 27199911 NBNWDTBOFSRTHK-UHFFFAOYSA-N 458.990 4.093 0 1 JIAF CCOC(=O)/C=C1\[C@@H]2CCCC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27207309 BDCHARFCHLOSPQ-WZVFGVIXSA-N 457.534 4.129 0 1 JIAF CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2 28530929 AHYXGZDCECWMIM-NHIOGIKTSA-N 458.537 4.221 0 1 JIAF CC(=O)N1CC[C@]2(CCCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1 40401240 XEFVDOQLJDPHEO-AREMUKBSSA-N 475.618 4.483 0 1 JIAF COc1ccc(C2=NN(C(=O)[C@H](C)O[N+](=O)[O-])[C@@H](c3c(Cl)cccc3Cl)C2)cc1OC 43072483 OFCYRXLQGOZIPX-MEDUHNTESA-N 468.293 4.285 0 1 JIAF Cc1cc(-c2cccc(CNCc3ccccc3)c2)ccc1S(=O)(=O)NCCN1CCCC1 45228791 TZLYDENKKZNBSR-UHFFFAOYSA-N 463.647 4.326 0 1 JIAF O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H]1c1cc(F)cc(F)c1 58523743 LFHYCKJJQVXMBN-MOPGFXCFSA-N 498.433 4.181 0 1 JIAF O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N1 58591318 QZJSMMIDRSHMNT-DEOSSOPVSA-N 483.421 4.202 0 1 JIAF O=C(N[C@@H](CSCc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2cccs2)n1 82084505 JZSHWPLZYASUGR-IBGZPJMESA-N 467.572 4.344 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H](c1ccccc1)CN2)c1ccco1 82210633 RYMMZYYDYNDHQP-GOSISDBHSA-N 497.338 4.225 0 1 JIAF Cc1cc2c(NC3=NCC4=C3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)ncnc2s1 96172490 WRNWTMPFSKXFOG-OAQYLSRUSA-N 489.649 4.227 0 1 JIAF CC[C@@]1(C)C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F 96272651 RJCQITTXWSWFFO-NRFANRHFSA-N 462.451 4.372 0 1 JIAF CN1CCN(C(=O)/C=C/c2ccc3c(c2)-c2[nH]c4ccc(C(C)(C)C)cc4c2CC(=O)N3)CC1 96923508 ZZJOURKIFKDNIP-UXBLZVDNSA-N 456.590 4.414 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccccc1OC[C@H](O)CNC(C)(C)C 100050326 IIDYZUATRJYDDM-PMTYVJQGSA-N 474.598 4.016 0 1 JIAF Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(O)c3ccccc3C1=N2 103623951 YSGSBQAFYYFOAD-NRFANRHFSA-N 463.493 4.202 0 1 JIAF COc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)c(OC)c1OC 104075883 MMWYXBCUHXKTEE-YCRPNKLZSA-N 457.523 4.243 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1 141053168 ZRFDOHWLLAKCEN-QGZVFWFLSA-N 459.827 4.240 0 1 JIAF COCc1ccc(N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148367667 PLBOVMIRPZTEBO-FQEVSTJZSA-N 474.529 4.046 0 1 JIAF Cc1ccc(-n2nc(C3CCN([C@H]4CC[C@@H](C)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 204745188 AKDGYVDSQQZQCK-NQIIRXRSSA-N 484.608 4.239 0 1 JIAF CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C/C=C/[C@@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 299817978 BETWJVSOUGHVOY-DNASTVNUSA-N 452.591 4.489 0 1 JIAF O[C@](CSc1nnc(-c2ccc(F)cc2)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl 299868488 RMUMDZNABSVWER-IBGZPJMESA-N 465.341 4.189 0 1 JIAF O=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCN1CCCC1)C1CCCCC1 473108293 MBTWVSILYQXYMM-UHFFFAOYSA-N 483.528 4.362 0 1 JIAF CCOC(=O)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587109506 WRWBXVUHOHRYOP-QGZVFWFLSA-N 467.469 4.284 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587141723 VJJGVHNWTVEFPZ-JOCHJYFZSA-N 495.020 4.253 0 1 JIAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c(F)c1 587145082 HGCBVIAWVYPWIX-UHFFFAOYSA-N 453.495 4.293 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587165534 CVPIHEYVLKZCBJ-UHFFFAOYSA-N 490.564 4.290 0 1 JIAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2c(Br)cnc(Br)c2[nH]1 587194211 OHLFTEZWQOCIOU-JTQLQIEISA-N 477.201 4.000 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538832 CBTUBHKFEUDEAR-HTAPYJJXSA-N 452.260 4.272 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(F)cc(Br)cc12 587572142 SZVHWAIDIVZJDE-HRAATJIYSA-N 456.223 4.103 0 1 JIAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576965 QJIXXXBERXEIQW-KCWPFWIISA-N 450.450 4.006 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(N)cc1C(=O)c1ccc(N)cc12 587742989 CBDXROHDCPIZFE-BSNNYGBQSA-N 452.327 4.123 0 1 JIAF CC1(C)CC2(CCN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)CC2)C(=O)O1 653801662 ZXBAVROPOWOIGN-ISJGIBHGSA-N 476.617 4.031 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(c3cccc(F)c3CCN2[C@@H]2CCSC2)c2cccc(OC)c21 962713467 RWCBPWOFMABNBV-PUAOIOHZSA-N 454.567 4.250 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(=O)O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964055 YXDXZKUTYQLCRO-VWLOTQADSA-N 485.506 4.488 0 1 JIAF CCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@]23NCCc2nc4ccccn4c23)cc1 962985482 PDESYNQGLXFIQD-ZBLYBZFDSA-N 462.594 4.499 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(CCCC(=O)c1ncco1)N(C(=O)c1ccccc1N)CC2 963134242 ABXGUVAKTHAWCA-AREMUKBSSA-N 463.534 4.241 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2coc(-c3ccc4c(c3)OCO4)n2)N1 963185369 RHISBVAJQIPGOZ-RDTXWAMCSA-N 466.799 4.431 0 1 JIAF O=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1 1772586766 XJCKZYFEKREOHG-QGZVFWFLSA-N 479.409 4.016 0 1 JIAF O=C(Nc1ccc(SC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1 1772634016 SYYIIGJFTFOOLB-MRXNPFEDSA-N 477.924 4.243 0 1 JIAF COCCN[S@]1(O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)NC(=N)C1(C)C 1772643860 BZXZUMDZEXZKSC-QFIPXVFZSA-N 498.024 4.129 0 1 JIAF COC(=O)CS(=O)(=O)c1ccc([C@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1 1857621416 OKSVHXNYIFGJAB-ZDUSSCGKSA-N 497.400 4.231 0 1 JIAF O=C(NC[C@H]1[C@@H]2CN(C(=O)[C@@H]3C[C@@H]3c3cc(Cl)cc(Cl)c3)C[C@H]12)c1ccc2nc(O)oc2c1 1857744819 KHZMEQOJTDVAEP-NNIGNNQHSA-N 486.355 4.078 0 1 JIAF O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1 1857750088 DUSKKTYOPAVFJQ-UHFFFAOYSA-N 465.863 4.316 0 1 JIAF O=C(CCc1ccccc1)N1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 1911586499 PJCSQJTYHDBALX-AFEGNUHBSA-N 490.603 4.498 0 1 JIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356378197 ZSCBECQRTLSVSE-TUNNFDKTSA-N 463.582 4.062 0 1 JIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2[C@@H](O)C[C@H]2[C@H]3[C@](C)(CC[C@@]21C)[C@@H](O)C[C@]3(O)C(C)(C)O 2356650819 RYBVPBNFSNLVFT-SDOOQULBSA-N 490.725 4.484 0 1 JIAF CC[C@@H](CC[C@@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O)CC1=CCN=C1 2356835449 KRYVUKKIHLBQOY-CYFREDJKSA-N 458.599 4.151 0 1 JIAF COc1ccc(N(C(=O)Cn2nnc3ccccc32)C2(C(=O)NC3CCCC3)CCCCC2)cc1 800178 LUAZMHGYRVKZHP-UHFFFAOYSA-N 475.593 4.235 0 3 JIAF CCCN1CC(=O)N2C[C@@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2133528 ANUGQSADVCDYNU-WTYVLRPYSA-N 475.589 4.405 0 1 JIAF biogenic CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 4045498 NDGWMUKIASPHLG-UZKOGDIHSA-N 484.622 4.032 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055786 ZEYYYWZAXXHLHS-UNMCSNQZSA-N 478.351 4.353 0 1 JIAF CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1 8588986 JAYQULRPBHJGPV-KRWDZBQOSA-N 496.029 4.169 0 1 JIAF CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 13492504 CRCTUVJHFZEJKC-FCHUYYIVSA-N 455.599 4.124 0 1 JIAF COc1cc(OC)c2ccc(=O)oc2c1[C@@H](CC(=O)N1CCCCC1)c1ccc2c(c1)OCO2 13830899 HMSVLZQDWBDDBD-SFHVURJKSA-N 465.502 4.073 0 1 JIAF CC(C)C[C@H]1N=C(c2ccccc2)c2ccccc2N(Cc2cc(=O)n3ccccc3n2)C1=O 20212018 BJITWZJHAPBCOF-HSZRJFAPSA-N 450.542 4.493 0 1 JIAF COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12 28458328 GGFAWZQZGYUXOY-IERDGZPVSA-N 485.631 4.293 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C[C@H]2C(=O)OC[C@H]12)OCO3 31160951 IIEOCQLKEFBZIS-ZUEJIALFSA-N 496.512 4.004 0 1 JIAF C[C@H]1CN(Cc2ccc([C@H](C)C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@@H](C)N1 34849865 HQMIOCCKYFLZIK-HBMCJLEFSA-N 452.618 4.215 0 1 JIAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(C(=O)N[C@H]4CCNC4)c3)nnc2c1 38269505 GFBCFNSBHPNIGR-QFIPXVFZSA-N 452.562 4.452 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 56874763 LLFIMDUWAVPJEJ-BCSXBTRZSA-N 464.687 4.419 0 1 JIAF in-vitro CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1CCCC1 72117108 WATQTFPDSMIPCW-OAQYLSRUSA-N 452.624 4.325 0 1 JIAF CC1(C)CNCCN1C(=O)c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl 72126148 MEQKJTZVPMNRIL-UHFFFAOYSA-N 490.999 4.218 0 1 JIAF in-vitro COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](CO)C2)cs1 82069401 PKPYCBOSJXTHHL-LJQANCHMSA-N 480.590 4.044 0 1 JIAF O=C(CNC(=O)c1coc(-c2ccc3ccccc3c2)n1)NCc1cccc(OC(F)(F)F)c1 82084822 LMKXAIWNNHGRCW-UHFFFAOYSA-N 469.419 4.440 0 1 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82191894 IGWNOBKFHKVVRU-YMSRPXOMSA-N 490.575 4.441 0 1 JIAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 82210008 KFCVVHNIHKUVIV-LOSJGSFVSA-N 488.669 4.127 0 1 JIAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccoc2)cn1 95582815 PJRBBQYCEYMVCL-UHFFFAOYSA-N 462.556 4.267 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@@H]32)cc1 95878310 DCJAKCJIDUJEPP-LPPUWEFUSA-N 482.577 4.064 0 1 JIAF C[C@@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCCN(C)C)C[C@]1(c1cccc(O)c1)C2 100918809 UXUWQRWGVZEJFT-RKXAALHLSA-N 463.666 4.204 0 1 JIAF O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1 101448335 DOAPNMVLEGQTQO-SAZUREKKSA-N 479.528 4.242 0 1 JIAF O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C[C@H]3C[C@@H](CC(CF)(C3)C1)C2 101451309 APYUJYHMHJCFKN-AEACUUAWSA-N 492.639 4.499 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1ccc(F)cc1)C2 102071955 TXILJKJKOYLCFT-ZBQZNYHESA-N 466.460 4.197 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3ccc(O)cc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1 103253145 REXNUHWKUQIBGM-DEOSSOPVSA-N 491.705 4.489 0 1 JIAF CCc1cc2c(cc1N1CCC(NCCCO)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114802308 PCIJERFYKVCBNA-UHFFFAOYSA-N 470.617 4.413 0 1 JIAF Cc1ccc(-n2nc(C3CCN(CC(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 145852550 VLQUZDXGFPNUEB-UHFFFAOYSA-N 457.582 4.311 0 1 JIAF CN1CCN(CCC(=O)O[C@@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 169356598 HGMILZORXNSQKF-MUJUVEFKSA-N 475.677 4.217 0 1 JIAF COc1cc([C@@H]2c3sc(=O)[nH]c3Sc3c2c(O)n(-c2ccc(C)cc2)c3O)ccc1O 169690398 FQASXUGYENCRQY-HNNXBMFYSA-N 454.529 4.306 0 1 JIAF CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@H]2[C@H]3C(=CC[C@]12C)[C@](C)(O)CC[C@H]3C(C)(C)O 202780555 GVXHYSNXVSIQNL-QUDWBNRRSA-N 486.605 4.498 0 1 JIAF COc1ccccc1CNC(=O)N1CCc2ncsc2[C@@H]1c1cc(Cl)ccc1OCC(=O)O 206815801 YNWLKEVJIFGTDO-NRFANRHFSA-N 487.965 4.126 0 1 JIAF Cn1c(=O)ccc2cc(OCCCCCN(CCc3cccnc3)C(=O)c3cccnc3)ccc21 218704961 IPNYBCYVMQGXJA-UHFFFAOYSA-N 470.573 4.263 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)c(C(F)(F)F)c2)no1 221670022 DNPZDRUUCRRSIU-GPCCPHFNSA-N 498.849 4.078 0 1 JIAF Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(Oc2ccccn2)CC1 261145822 NVJOREAYPULWFM-UHFFFAOYSA-N 487.560 4.029 0 1 JIAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 586951079 HPBLDJZQZJCLKP-UHFFFAOYSA-N 455.281 4.148 0 1 JIAF COC(=O)c1cccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c12 586962875 BSKRCMZXZCXVBO-UHFFFAOYSA-N 455.927 4.134 0 1 JIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)N(C)C)cc3[nH]2)C[C@@H](C)O1 586968149 KRAZJVZAYLAZOL-HZPDHXFCSA-N 476.606 4.114 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2c1 587059652 SMUXDAOHRPJGGT-QGZVFWFLSA-N 456.955 4.268 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@H]1c1ccccc1Cl 587062603 HJFZGYUBGJJSGS-QMHKHESXSA-N 452.942 4.195 0 1 JIAF CCCOc1cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2cc1Br 587134949 XOTOSAOIDRAXMF-UHFFFAOYSA-N 478.290 4.010 0 1 JIAF COC(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556080 NLTJBRFWNDHCTB-UGKGYDQZSA-N 459.376 4.226 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599263 WSVNKJJQBFJDMF-RDGATRHJSA-N 450.443 4.347 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587697766 PAHFEZRMOPIDTD-BIBXISHDSA-N 454.723 4.417 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587741406 HBPAWJSBCKLIGY-CKBSFLJSSA-N 450.308 4.120 0 1 JIAF COC(=O)c1noc(C)c1[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793141 JZBSYPKEVJCIOL-AMXDTQDGSA-N 459.315 4.497 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1c(O)nc2ccccc2c1=O 587860533 ZFGHBYKQXMECFL-UHFFFAOYSA-N 459.289 4.012 0 1 JIAF CCCCc1ccc(-n2c(OC)cc(C(C(=O)OC)C(=O)OC)c2OC)c(Br)c1 587937020 ORGFKDRHHIHDFD-UHFFFAOYSA-N 468.344 4.029 0 1 JIAF CCN1CCN(c2ccc3ncnc(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)c3c2)CC1 653845422 VZJNZNZLXFKMJN-UHFFFAOYSA-N 487.608 4.041 0 1 JIAF O=C(O)CCC[C@@]1(c2ccc(Cl)c(F)c2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962648296 ZIVVMAFUIIRTAV-YWZLYKJASA-N 475.822 4.475 0 1 JIAF O=C(NCCCn1ccnc1)c1cc([C@]2(C3CC3)c3cccc(F)c3CCN2[C@H]2CCSC2)c[nH]1 962696920 AJJOZYRHNFRAAO-KDYSTLNUSA-N 493.652 4.188 0 1 JIAF CCN1C(=O)[C@H](c2cc(O)n[nH]2)[C@@]2(c3ccccc31)c1cccc(F)c1CCN2[C@@H]1CCSC1 962718172 XQWCPHAGTQSEIN-GCNYQIMJSA-N 478.593 4.012 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(N1)c1ccccc1-c1nn(Cc3ccon3)c3cccc2c13 962892725 GVFQOBZMODVSTQ-IDISGSTGSA-N 466.472 4.083 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1cccn1-c1cccnc1)N(C(=O)c1ccccc1N)CC2 963134802 CWTRHFODKJFCSU-RUZDIDTESA-N 454.530 4.260 0 1 JIAF CC(C)(C)OC(=O)NC12CC([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)(C1)C2 963192903 PPRXYHCSGGRVCW-SNEKZUEESA-N 460.880 4.446 0 1 JIAF CSc1ccc([C@]2([C@H]3CCC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963511719 UWOMKIXZRXVYHK-JPSJHZPQSA-N 455.576 4.156 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1ccccc1OCC(=O)NC1CC1 963905047 UOTZGCFSELCTOT-IBVKSMDESA-N 494.588 4.378 0 1 JIAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772584933 HTIKVUJUEFTUFL-GAJHUEQPSA-N 466.532 4.493 0 1 JIAF N=C(N)c1ccc(COc2ccc3cc(C[C@H](NC(=O)c4ccccc4)C(=O)O)ccc3c2)cc1 1772596774 KYXYPJOJWDAUNL-VWLOTQADSA-N 467.525 4.129 0 1 JIAF CCCc1nc(-c2ccc(OCC[C@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)cc2)no1 1857559832 VNWZKDYHGXLDDI-GOSISDBHSA-N 464.570 4.234 0 1 JIAF COc1ccc(C2=NN(C3CCN(c4ncnc5ccccc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 1857618197 SZFCSSMZLOVLEY-FCHUYYIVSA-N 497.599 4.445 0 1 JIAF COCCCN[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CCOCC4)[nH]3)c(Cl)cn2)CC1 1857656093 JKFSKBVCKJMUOG-WGSAOQKQSA-N 494.105 4.468 0 1 JIAF COC(=O)c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)NCCc3cccc(F)c3)c2)cn1 1857748144 IOKVGQCGSYTHGZ-UHFFFAOYSA-N 482.455 4.214 0 1 JIAF CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC[C@@H]3Cc1ccc(N(C)C)cc1 1911579183 NLBHWYHEIZGGIJ-LJQANCHMSA-N 451.590 4.085 0 1 JIAF COc1ccc(C=CC(=O)Nc2cccc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c2)cc1OC 2356487915 RAIXRCXCIRSNAA-VWNXMTODSA-N 477.605 4.350 0 1 JIAF Cc1nc(C=C[C@@H]2CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1 2356726278 SZLNOQJINZWMEH-GELMKWMWSA-N 463.640 4.486 0 1 JIAF COc1ccc([C@@H]2[C@H](C(=O)N3CCN(c4ccccc4C)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 201458165 YQULRLGYXPXABW-GGXMVOPNSA-N 499.611 4.455 0 3 JIAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccccc1OC 770338 RBWPKLIPNITNLC-AZGAKELHSA-N 459.546 4.178 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4081394 LPJTVMORWILYQO-QWFCFKBJSA-N 464.324 4.009 0 1 JIAF COc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)cc(OC)c1 4209292 PFVHAFXYUFRBSZ-GMAHTHKFSA-N 454.910 4.401 0 1 JIAF C[C@H](C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 10450384 UAWSECVVTQKVCJ-CQSZACIVSA-N 468.959 4.351 0 1 JIAF O=C(CCCCN1CCN(Cc2cccc(Cl)c2)CC1)N1CCN(c2ccccc2F)CC1 28647030 XQSJMNFLLWKGAO-UHFFFAOYSA-N 473.036 4.116 0 1 JIAF Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)NCCO)c34)cc2C)cn1 29129711 GOIYYHUARAVZLL-GOSISDBHSA-N 473.533 4.053 0 1 JIAF CC(C)(Oc1ccc(CN(CC(=O)Nc2ccc(F)cc2F)Cc2ccco2)cc1)C(=O)O 49045684 GIMRQISDOWWZIZ-UHFFFAOYSA-N 458.461 4.441 0 1 JIAF Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@@H]2C1 49783870 XZRAIWIOQOHJQY-NXCFDTQHSA-N 459.634 4.355 0 1 JIAF O=C(CC1CCCCC1)N1C[C@@H]2c3c(c4ccccc4n3Cc3ccccc3)CCN2C(=O)C1=O 73170037 CMDMDVJESQTDPY-RUZDIDTESA-N 469.585 4.455 0 1 JIAF CCCCOCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086170 VRWKZLAUQZPFJH-HXUWFJFHSA-N 472.563 4.078 0 1 JIAF CCCCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82143339 AZTXVQIWJOFXDS-CALCHBBNSA-N 456.587 4.182 0 1 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)cc1 82220108 XGUGUUIELZWCAC-DFZDUAMZSA-N 498.627 4.378 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@H]1C[C@@H]1C)CC2 95554056 FWXOYHPPZHHYBQ-OWQGQXMQSA-N 455.576 4.221 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@H](C)NC[C@@H]1C 95687635 SPDOCRXYVWWQQN-WCJKSRRJSA-N 474.989 4.078 0 1 JIAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C 95688841 XAICKZHKLVEFIU-YDIMBITNSA-N 496.608 4.073 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873343 QSRWBSLURHNEHA-STROYTFGSA-N 476.642 4.275 0 1 JIAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 95901855 GAKFIKLLFOVZGV-ODQDCYGBSA-N 497.567 4.303 0 1 JIAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1 95902148 HYQMBLXITOJPAN-RESCMLIYSA-N 487.556 4.032 0 1 JIAF CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 140289532 MBKUYULYIBPFSF-IITZZXKJSA-N 490.725 4.054 0 1 JIAF COc1cc(OC)c(F)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1F 169022830 UOWDVWIHJKFQPY-UHFFFAOYSA-N 482.535 4.462 0 1 JIAF CCCS(=O)(=O)Nc1cc(Cl)cc(-c2[nH]c(C(C)(C)C)nc2-c2ccnc(N)n2)c1F 169694679 RBYOVVIOTSFRJA-UHFFFAOYSA-N 466.970 4.358 0 1 JIAF CC(C)c1cccc(NC(=O)c2cccc(N3CCc4c(cncc4C(=O)NCCCO)C3)c2)c1 169710127 OEMGYONSCNOJHU-UHFFFAOYSA-N 472.589 4.132 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCC[C@H](O)C3)no2)cc1C#N 202707228 AGXOFTPHIOIAFM-CVDCTZTESA-N 487.560 4.216 0 1 JIAF COc1cc(OC)c2c(=O)c(OCCCN3CCCC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 209646517 WVEDUZAMEOLSJQ-UHFFFAOYSA-N 499.560 4.368 0 1 JIAF O=C(c1c(F)cccc1-c1ncccn1)N1C[C@H]2C[C@@H](Oc3ccc(Br)cn3)[C@H]1C2 221696528 DZJNFUJQJJPNEW-FSPWUOQZSA-N 469.314 4.122 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-n2cccc2)cc1 261105070 HIUMOAWWYUAXFP-ALOJWSFFSA-N 499.659 4.308 0 1 JIAF O[C@@H](CCn1cc(-c2ccc3ncccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1 473110404 VVNKMNCWRHQTDH-FQEVSTJZSA-N 497.430 4.373 0 1 JIAF Cc1nccn1Cc1ccc(C(=O)Nc2sc(=Nc3ccc4ccccc4c3)[nH]c2C(N)=O)cc1 473179060 BDXUSEPHZGIROK-UHFFFAOYSA-N 482.569 4.366 0 1 JIAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2ccnc2)cc1 473179094 NXJHKJWBSQACCL-UHFFFAOYSA-N 468.542 4.058 0 1 JIAF Cc1nc2[nH]c([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2cc1Br 586935634 FOCGIXCKQNGIHI-OAHLLOKOSA-N 457.781 4.358 0 1 JIAF Cc1cc(-c2nc3c(Br)ncc(F)c3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126621 ZZUXZCJBJUFQEH-UHFFFAOYSA-N 453.215 4.096 0 1 JIAF CC[C@@H](c1nc2c(Cl)c(Br)cnc2[nH]1)n1cc(I)c(C)n1 587184853 FGTGFIWPHCUUCI-VIFPVBQESA-N 480.535 4.483 0 1 JIAF CCCCOc1cc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2cc1Br 587227414 MFPBKFQEJJXIGL-UHFFFAOYSA-N 489.370 4.047 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587229384 AOMYAOQKMWZJGN-RYUDHWBXSA-N 464.282 4.260 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587230427 JCNACZGUXMZFKE-OALUTQOASA-N 491.013 4.054 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2([C@@H]3COC[C@H]2CN(Cc2ccccc2)C3)[C@@H]1c1ccc(F)cc1 587337631 LYQCKVCHCWSALT-KPIAOELHSA-N 459.517 4.407 0 1 JIAF O=N[C@@H]1CCn2c(O)nc3cccc(c32)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343555 CPVCBAYLMXHBDN-TYBLODHISA-N 459.433 4.380 0 1 JIAF COc1cc2c3c(c1)O[C@H](C1=C(c4ccc(Br)cc4)N4CCN=C4S1)[C@@H](C2)C3=O 587450501 FQCJLQVUMNAVHY-YWZLYKJASA-N 469.360 4.361 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1coc4c(CSc5nncn5C)cc(Cl)cc4c1=O)[C@@H](C2)C3=O 587454161 WMAVUZWDOGIJAX-NPMXOYFQSA-N 495.944 4.365 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1cc(Cl)ccc1OC)([C@@H]1CCCN(C=O)C1=O)CC2=O 587459911 FAGNEIGXKDRNHG-CJAUYULYSA-N 471.937 4.262 0 1 JIAF O=C(O)C1=COc2ccc(Br)cc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587539555 FCUNYGQFMAPENW-AUSIDOKSSA-N 481.254 4.373 0 1 JIAF O=C(c1ccccc1I)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658161 IRXQBRDPNGAPEW-UHFFFAOYSA-N 470.241 4.496 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)N1 587735883 RGPRVIDJZKVJPE-WIUDPPPLSA-N 493.377 4.245 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)N1 587737591 YDGYBEGYIUKOBF-WSVYEEACSA-N 493.377 4.245 0 1 JIAF COCC1CCN(c2nc(O[C@H]3C[C@H]4C[C@H]3CN4)nc3scc(-c4ccccc4)c23)CC1 653671289 RKWFTFKKKXFURW-ZVDOUQERSA-N 450.608 4.350 0 1 JIAF COc1ccc([C@@]2(c3ncccc3C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1OC 962644475 RDYMCGVVRDUUOL-VMPREFPWSA-N 483.568 4.346 0 1 JIAF OC(O)(C1=COc2ccc(Cl)cc2[C@]12c1ccc(C(F)(F)F)c3c1CCN32)C(F)(F)F 962711126 SDQIFIXIDYMIRJ-QGZVFWFLSA-N 463.761 4.498 0 1 JIAF COc1cccc(NC(=O)C[C@@]2(c3cccnc3)NCCc3cnc4c(OC)cccc4c32)c1 963035172 MIVIGTWPMXUKIQ-MHZLTWQESA-N 454.530 4.065 0 1 JIAF C[C@H](C(=O)Nc1cccc(F)c1)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772587907 CPASPXIZSNQBMN-HRAATJIYSA-N 467.520 4.221 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NC[C@H]1CCCO1)C3 1772634444 BOVOWGBECDGYQJ-RBUKOAKNSA-N 475.614 4.294 0 1 JIAF C[C@@H](Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)N(C)C 1772639026 WMVKBZLTBVCHLQ-ZDUSSCGKSA-N 489.914 4.050 0 1 JIAF CCCCC[C@@H]1CCCCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O1 2356611381 VBPVYVQVSZQMFZ-GNLSFCRYSA-N 486.646 4.178 0 1 JIAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2 95569354 MBZJWZPFONMYFP-IBVKSMDESA-N 456.583 4.332 0 3 JIAF COC(=O)[C@@]12C[C@@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2 95569648 KTUMSJUXMSHSAG-PIIWDFAUSA-N 498.620 4.180 0 3 JIAF CC(C)(N[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)C(=O)NC1CCCCC1 205715049 LKSBKDCAPLQRAX-SANMLTNESA-N 474.649 4.255 0 3 JIAF COc1ccc(S(=O)(=O)NCCS[C@@H]2c3ccccc3COc3ccc(C(=O)O)cc32)cc1 3790699 HBZSPSAQZLOZBX-HSZRJFAPSA-N 485.583 4.087 0 1 JIAF O=C(O)C[C@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccc(F)c1 3948006 PSWDFAPCKFYFPG-NRFANRHFSA-N 453.558 4.399 0 1 JIAF CCOC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1 13558589 XUFHONRNCGYDSD-UHFFFAOYSA-N 499.560 4.462 0 1 JIAF O[C@@H](CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 22925320 BICKFAXGTIZARA-SANMLTNESA-N 452.545 4.422 0 1 JIAF CCOC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@@H]1c1ccc(OC)cc1 27744835 LCNLJVWYYVXGMI-NHCUHLMSSA-N 462.543 4.118 0 1 JIAF CC(C)(C)CNC(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1 36089328 PCPMHRDGGJEPAZ-UHFFFAOYSA-N 472.600 4.040 0 1 JIAF C/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCOC(C)=O 38336119 LCDKUZKKOVUODK-RTXPVSPMSA-N 476.610 4.463 0 1 JIAF biogenic,in-vitro COc1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1 40874979 GKAUFAGILOCKCX-XMMPIXPASA-N 469.559 4.329 0 1 JIAF N[C@@](CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)COP(=O)(O)O 49070644 ARGUPDFFGZRWBD-HSZRJFAPSA-N 477.494 4.376 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](c3ccc(Cl)cc3)c3cncnc3)CC2)cc1 72102738 NYGCMQHBOZOEGB-XMMPIXPASA-N 471.026 4.349 0 1 JIAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82125965 DAKOKZNVKUROHP-MRXNPFEDSA-N 476.499 4.487 0 1 JIAF COCCn1c(-c2cc(Br)c(O)c(Br)c2)nc2c(NCC3CC3)ncnc21 82179375 FIFOEWFXZXSFFK-UHFFFAOYSA-N 497.191 4.192 0 1 JIAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCc2cccc(F)c2)cc1C 82191711 UMSHOMANXFOCJG-SFHVURJKSA-N 473.552 4.382 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCc4ccc(F)cc43)C(F)(F)F)cc12 101048468 UIXFEXVEYQTVJF-PEBXRYMYSA-N 464.415 4.378 0 1 JIAF O=C(O)C1CN(Cc2ccc(-c3noc(C(F)(F)[C@H](O)C4(c5ccc(Cl)cc5)CC4)n3)cc2)C1 113875924 VJTRKOMWEFKFGZ-OAQYLSRUSA-N 489.906 4.091 0 1 JIAF CCNC(=O)c1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2C(CC)CC)cc1 139252386 YWOKYOUVNVDYSC-RPWUZVMVSA-N 487.556 4.311 0 1 JIAF CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cn1 143713618 OUZIIFOEMPAZKX-UHFFFAOYSA-N 466.934 4.215 0 1 JIAF NS(=O)(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccc(-c2cc3ccccc3o2)cc1 147487450 QSLCIVOOBRTCPR-BUHFOSPRSA-N 454.529 4.160 0 1 JIAF O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)C(=O)c1cc(Cc2ccc(F)cc2)c2ccccn12 169326238 JNDBRXMEQJISOU-UHFFFAOYSA-N 458.276 4.431 0 1 JIAF CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CCOC)c4)cc2)CC3)n1 224951972 RPGJMEAIZVOJBL-UHFFFAOYSA-N 495.591 4.113 0 1 JIAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H](CC(=O)O)c1ccc(C)cc1 225187012 KUTYOCQJRZNZPC-QHCPKHFHSA-N 466.578 4.259 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CCC2)CC[C@]314 253691880 UBWFIYNSACRSOO-OXHBQIKWSA-N 489.656 4.117 0 1 JIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1cccc(-c2nnc(C)o2)c1 261140979 NBHBYESMGRRQLP-NRFANRHFSA-N 472.501 4.370 0 1 JIAF COc1ccc(Cn2nc3c(c2C)[C@@H](c2ccc(Cl)cc2)N(c2ccc(=O)n(C)c2)C3=O)cc1 261156887 QCEZPHVRSVGBML-RUZDIDTESA-N 474.948 4.350 0 1 JIAF CCS(=O)(=O)c1ccc(CC(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)s2)cc1 473091985 ZSQNJKHJQQVJNE-UHFFFAOYSA-N 456.376 4.487 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)[C@@H]2C[C@H]21 473135519 JAOYBTFGOUEMJT-IAGOWNOFSA-N 457.893 4.062 0 1 JIAF Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cnc4ccccc4n2)C3)c1 473180268 BNICCFLPRAUSBG-IMWIBFENSA-N 451.530 4.467 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3oc4c(c3C)[C@H](O)CCC4)nc2c1 586903355 JPHGOEKKPYSORO-GOSISDBHSA-N 453.520 4.310 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C)c(C)cc3[nH]2)cc1 586952854 MONJNSYANBMYPJ-FQEVSTJZSA-N 458.584 4.032 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586962651 YAEXXQMXSNPQFN-YSZBQJHXSA-N 467.591 4.363 0 1 JIAF COc1ccc(-c2nc3ccc(I)cc3[nH]2)c(I)c1 587179878 ICKNJYYLFXAAKE-UHFFFAOYSA-N 476.055 4.448 0 1 JIAF C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(CC2OCCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336529 NPJLRUAXPSAHSY-WKAWXIHRSA-N 487.524 4.305 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587736152 ZAXSKYUHWLKUCB-FATZIPQQSA-N 478.381 4.194 0 1 JIAF O=C(c1ccc2nc(/C=C\c3ccc(OCc4ccccc4)cc3)[nH]c2c1)N1CCN(CCO)CC1 587783833 HGLMHUIHDDMYJQ-JYRVWZFOSA-N 482.584 4.062 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802368 LVFZBVHSNPIRQX-NPMABZOXSA-N 473.342 4.370 0 1 JIAF CCOC(=O)c1cc(OCC)n(-c2cc(Br)cnc2Br)c1OCC 587939151 CCYYYZBSGJPBMV-UHFFFAOYSA-N 462.138 4.371 0 1 JIAF CCCOc1ccc(C(=O)OCCN(CC)CC)cc1NS(=O)(=O)/C=C/c1ccccc1 653780463 JRVDSTNSNFIQIE-NBVRZTHBSA-N 460.596 4.387 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 653807491 GNCRPWYTCHAPIC-UHFFFAOYSA-N 475.561 4.386 0 1 JIAF O=C([C@@H]1Cc2ccccc2[C@@]2(CCc3cc(I)ccc32)N1)C(F)(F)F 962707092 HSMDSEJRMREFPL-FUHWJXTLSA-N 457.233 4.127 0 1 JIAF CC(=O)Oc1cccc([C@@]2(c3cc(F)ccc3F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963228038 HUDVOWYYHVEZSG-VPUSJEBWSA-N 474.463 4.329 0 1 JIAF CC[C@@H](C)OC(=O)C[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963774267 GKGOTSGDCHZDOP-JYRCXFKTSA-N 492.572 4.400 0 1 JIAF CCOC(=O)[C@@H](C)C(=O)C[C@@]1(C)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963852596 CHPBMNYBMQCWEL-UVNWJPITSA-N 461.555 4.005 0 1 JIAF CNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1 1772574581 ZETAXKZLINQEOK-OAQYLSRUSA-N 483.975 4.103 0 1 JIAF Cc1nc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)sc1F 1772607479 NRDVNSLOKZCIOU-UHFFFAOYSA-N 462.975 4.224 0 1 JIAF CCNC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772645082 FSROQMVTCKZCAM-CQSZACIVSA-N 459.547 4.083 0 1 JIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5c(F)cc(Cl)cc5F)cc4)c12)CCC3 1857572306 HHLNPIHQEIOXDC-UHFFFAOYSA-N 453.880 4.435 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(OC)c4)nn3)cc2)c1C(F)(F)F 1857747444 SJMLLKCXGZBWMX-UHFFFAOYSA-N 457.412 4.324 0 1 JIAF COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CCCC(C)C)[C@@H]4CCC[C@H]([C@H]2[C@H]1C)N34 2356294735 DCJPJLWYSNSKOZ-HEBTYLFUSA-N 487.637 4.161 0 1 JIAF CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@H]2OC3=O 2356654308 QCBIICHRPQFAOD-VBZBYZBJSA-N 472.534 4.268 0 1 JIAF CC(C)(O)[C@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46C[C@@H](O)[C@]23C)O1 2356691577 OWCRBJYXQUTCOJ-DNICBCNFSA-N 490.725 4.437 0 1 JIAF Cc1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn2c1N(C)C(=O)CCc1ccccc1 61929507 VZGKAUZTDUALCN-UHFFFAOYSA-N 481.600 4.201 0 3 JIAF COc1cccc([C@@H](C(=O)NC2CCCC2)N2CCN(c3cc(C)ccc3C)CC2)c1OC 95565617 JVJUUMRSSGRRIQ-VWLOTQADSA-N 451.611 4.243 0 3 JIAF COc1ccc(C[C@@H]2C(=O)C[C@H]3CCN(S(=O)(=O)c4ccccc4)[C@H]4CCC[C@@H]2[C@@H]43)cc1 206955560 ZIBVPLMMNGCXET-OEAPKWIVSA-N 453.604 4.322 0 3 JIAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F 790019 BQLJIMPIUYQTKO-QPPBQGQZSA-N 493.604 4.101 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4294973 IMPSESDVVNSAHW-NRSPTQNISA-N 494.430 4.257 0 1 JIAF O=c1c2c([nH]c3ccccc13)[C@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccncc3)cn1)C2 13612991 JLDSXNHKACMUAT-SANMLTNESA-N 459.509 4.425 0 1 JIAF O=C(c1ccc(F)cc1)C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1 13819803 JFQVHBZRRZBJFS-HSZRJFAPSA-N 483.609 4.445 0 1 JIAF N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cccc(Cl)c4)c3O)nc2c1 14956889 FXBYCOIBSNRTHQ-MRXNPFEDSA-N 478.892 4.183 0 1 JIAF CC(C)C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958122 ZPWTYSSPTZZLCS-RLWLMLJZSA-N 462.525 4.396 0 1 JIAF biogenic O=C1CS[C@H](c2ccccc2)N1c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 40411572 DRKWICHEVSHFGS-LJQANCHMSA-N 477.600 4.433 0 1 JIAF O=C1CS[C@H](c2c[nH]c3ccccc23)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 45288169 ICJYRQHSQDWPGP-JOCHJYFZSA-N 450.545 4.142 0 1 JIAF CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C4CCN(C)CC4)c3)nc2c2c1ncn2C 66259397 PCINWVIVBPWHBQ-HNNXBMFYSA-N 477.638 4.196 0 1 JIAF NC(=O)[C@@H](N[C@H]1CC[C@@H](c2ccccc2)C1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 73169738 UEOZYVWQNNCYMF-GBNDIGCQSA-N 485.550 4.136 0 1 JIAF COc1ccc(CN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCCC(C)=C4C[C@H]23)C[C@@H](C)O)cc1OC 82051328 CGIIQAPBURVERD-WUVGISFRSA-N 457.611 4.345 0 1 JIAF CCCCOCCOC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072367 YIUALOCXCCOVCZ-UHFFFAOYSA-N 482.377 4.469 0 1 JIAF CC(C)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@H](c1ccccc1)CN2 82224458 ANCPATMEXOFZSO-IBGZPJMESA-N 459.377 4.448 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1 95702607 DNRNPMLKJGJMGB-RRQZXNHTSA-N 497.611 4.147 0 1 JIAF COCC(=O)N(c1ccc(OC)c(Cl)c1)[C@@H](C(=O)NCCc1ccccc1)c1cccs1 95771689 JUEPNRVKHWTTTB-HSZRJFAPSA-N 472.994 4.490 0 1 JIAF COc1cc([C@H](c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O 101497196 QNHGXYQQWCDUSK-DEOSSOPVSA-N 484.508 4.191 0 1 JIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2cccc(O)c2)cc1Cl 103200627 SCORCFTZFHCEEZ-FQEVSTJZSA-N 458.971 4.427 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN4CCC[C@@H]4C3)c(F)c2)n1 142061622 LGKCGSJHRJSDNC-QTGUNEKASA-N 482.604 4.050 0 1 JIAF Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)cc(C(F)(F)F)nc34)cn2)cn1 145428493 HEUWAHJJIBVBFQ-UHFFFAOYSA-N 477.450 4.188 0 1 JIAF CN1CCC(C(=O)N[C@H]2CC=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)CC1 166246813 DBDWUVPYTNAFQF-DEOSSOPVSA-N 459.594 4.023 0 1 JIAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)s2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720820 IFZWTCBTBLVFAW-RTWAWAEBSA-N 457.962 4.398 0 1 JIAF COc1cc([C@H]2N[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3CC(C)C[C@@H]2C3=O)cc(OC)c1OC 195521828 WZXNLIIUQBAZJK-XZUXRINTSA-N 485.577 4.355 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)c1c2cc(C(=O)Nc3ccccc3)ccc2nn1C 299855122 DGAVQABCVNZJFT-UHFFFAOYSA-N 455.923 4.320 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3cc(C)cc(Br)c3[nH]2)cc1OC 586974749 GVTOPHHCNNYIDB-HNNXBMFYSA-N 455.150 4.462 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](C)N4)nc2c1 587124509 AYMMQOWVSCBIKH-KRTXAFLBSA-N 458.238 4.283 0 1 JIAF N[C@H](Cc1nc2ccc(I)cc2[nH]1)c1ccc(Br)cc1F 587144073 IAVAFAVHGOZMEC-GFCCVEGCSA-N 460.088 4.312 0 1 JIAF C[C@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606109 GNSKWMSNXYZXHZ-WIOPSUGQSA-N 461.495 4.308 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1ccccc1C1=C2C(C)(C)C(=O)N1 587796669 UGZSOZOJRYOJSO-BSNNYGBQSA-N 455.327 4.081 0 1 JIAF O=C(N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccco1)Cc1ccccc1)c1ccccc1 653693918 PJSHKUZLSLGFCX-IZZNHLLZSA-N 496.563 4.205 0 1 JIAF CCCCC[C@@]1(CCC(=O)N[C@H]2CCOC2=O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962636771 OJEAHTBVOJJVJN-OGXMWTIWSA-N 489.660 4.421 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3csc(-c4ccc5c(c4)OCO5)n3)N12 962676068 XLNGWCIZQFBXIO-BWKNWUBXSA-N 459.527 4.275 0 1 JIAF C[C@@]1(c2cc(I)ccc2F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713033 NQCBSCPNSLEEHF-NVXWUHKLSA-N 497.201 4.451 0 1 JIAF COc1ccc([C@]2(CCC3OCCCO3)NCCc3cc4cccc(OC)c4nc32)c(OC)c1 963048533 SPGUMSATSKKTNJ-MHZLTWQESA-N 464.562 4.193 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](c2cccc3[nH]ncc23)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963067892 HHRYUMJQDCDVKM-HFMPRLQTSA-N 476.533 4.131 0 1 JIAF Cc1ccnc2c1CCN[C@@]21C=CN(CCCn2ccnc2)C(=O)[C@H]1Cc1c(F)cccc1Cl 963069201 CVXRMFJJLFFAMM-QFQXNSOFSA-N 479.987 4.025 0 1 JIAF COCCOc1cccc(F)c1[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176333 HNRGBCDILUVSKT-JXFKEZNVSA-N 461.839 4.386 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2cc(-c3ccccc3Br)no2)N1 963237246 XBFOVRZKLKLQTB-TZIWHRDSSA-N 450.292 4.341 0 1 JIAF CC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4C)cc(C(N)=O)nc3c2)nn1)C(F)(F)F 1772605978 KULUXECFULRYIY-QHCPKHFHSA-N 469.467 4.109 0 1 JIAF CCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1ncccn1 1772632820 LIZVFVMYUNMICZ-ROUUACIJSA-N 456.472 4.278 0 1 JIAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1 1857597237 WAPQBKBKBNYWSZ-OAQYLSRUSA-N 491.510 4.220 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(Cl)cc(C(=O)NC[C@@H](C)O)cc21 1857605504 BHMZWCDJPPDJFI-QGZVFWFLSA-N 463.965 4.104 0 1 JIAF C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@]2(CCc3cc(C4CC4)ccc32)C1=O 1857630984 BUEKTRYESPFTGH-XDBZFTIUSA-N 457.574 4.085 0 1 JIAF CC(=Cc1coc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 2356383586 RINOSSPYIGLHTK-FNPARJMFSA-N 461.599 4.408 0 1 JIAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](O)C[C@H](O)[C@](C)(O)[C@@H]5C=C[C@@]43C)[C@@H]2C1 2356405017 DLVBYCPPCSRTDL-WCTFPOPBSA-N 460.655 4.395 0 1 JIAF CC(=O)O[C@](C)(CO)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]12C 2356805107 ZPKOSITZIQPGAL-IHHFHXESSA-N 494.713 4.068 0 1 JIAF C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@H](C)[C@@H]2[C@H]1O 2356852077 QMXFOBFMPPJCNN-GGTAHPEESA-N 457.659 4.078 0 1 JIAF CCOC(=O)C1=CC[C@@H](c2cccn2C(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1 34131721 MQBCDIUQCWTBHH-NRFANRHFSA-N 474.579 4.205 0 3 JIAF Cc1ccc(S(=O)(=O)N2c3ccccc3[C@H]3C[N+](S(=O)(=O)c4ccc(C)cc4)=C[C-](C)[C@H]32)cc1 61959000 HJDUQILGYMHCFE-AOYPEHQESA-N 494.638 4.045 0 3 JIAF COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(I)c1O 1661573 VPUNEHVWCPVDTM-MRXNPFEDSA-N 461.708 4.437 0 1 JIAF COc1ccc([C@@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2161207 TXFFZIXQYUGDMP-MUAVYFROSA-N 465.553 4.408 0 1 JIAF biogenic C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1 13558128 STGSLYKJJTXUOY-NTEUORMPSA-N 473.407 4.486 0 1 JIAF O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1 13646570 OQGKJZJBMWKVHH-UHFFFAOYSA-N 494.613 4.311 0 1 JIAF C[C@H](Nc1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F 13981127 ZSLWBWNJXMEWNY-JTQLQIEISA-N 478.853 4.416 0 1 JIAF Brc1cc(Br)cc(COC[C@@H](c2ccccc2)N2CCNCC2)c1 22926758 PYALTOQQRPEMLM-IBGZPJMESA-N 454.206 4.375 0 1 JIAF CN(CCc1ccccc1)C(=O)CSc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1 27191436 PIWVFWLFQZGORW-UHFFFAOYSA-N 493.581 4.205 0 1 JIAF CCCCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28523438 USFADCIXOLGRAZ-VHPHCEBOSA-N 474.550 4.170 0 1 JIAF CNC(=O)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1 36127112 DXBNAKUXYONQGJ-UHFFFAOYSA-N 472.524 4.223 0 1 JIAF CCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O 40917954 YPOXRWBHPLIZDK-UHFFFAOYSA-N 461.437 4.244 0 1 JIAF O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(Cc2cccc3ccccc23)CC1 64704915 KSYOWJFKEKYULA-UHFFFAOYSA-N 472.614 4.337 0 1 JIAF O=c1[nH]c2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1-c1cc(Cl)c(O)cc1O 72108944 PFQZZOPIWVZUBK-UHFFFAOYSA-N 495.944 4.015 0 1 JIAF CN(C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1)c1ccccc1-c1ccccc1 72175604 TXYLVPGJBHGBKP-DMTNHVFBSA-N 480.568 4.414 0 1 JIAF COc1cccc(CCNc2nc(N(C)C[C@@H](O)c3ccccc3)nc3cc(OC)c(OC)cc23)c1 82128363 FGJJPRKHEFZLMX-XMMPIXPASA-N 488.588 4.480 0 1 JIAF O=S(=O)(Nc1ncns1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2)c(F)c1 95582434 QEEWZPPBEKHAQP-UHFFFAOYSA-N 485.444 4.475 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95690223 WREZSNUYDZQHHD-OUDXUNEISA-N 479.621 4.155 0 1 JIAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)O3)cc1 95702963 HOICHXXLPOYXSK-PBDKAQRYSA-N 489.616 4.109 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1F 95735732 UPQGSBDKNNCSHF-RRQZXNHTSA-N 467.585 4.140 0 1 JIAF COC(=O)[C@H]1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC[C@H]1c1ccc(O)c(OC)c1 95909832 PFVPDRFSJCIXBI-AFMDSPMNSA-N 462.498 4.313 0 1 JIAF biogenic,in-vitro CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104198570 QNLYKZXNSNEBHL-AZGAKELHSA-N 483.056 4.309 0 1 JIAF Cc1nc2cccc(Cl)c2n1[C@@H]1CCN(C(=O)OC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1 147332436 QNXYTBCTRYBYHZ-UTFCNFDOSA-N 456.974 4.062 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCOCC3)no2)cc1C#N 202703577 PNHOKHNYJMNPRA-QFIPXVFZSA-N 473.533 4.092 0 1 JIAF O=C(O)[C@@H]1CN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CCN1 299867888 QQUVDJPXCXZHBO-SFHVURJKSA-N 476.417 4.189 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cnc(Cl)[nH]c-2n1)OCc1ccccc1 587203050 HSZALAVLBZLBNV-KRWDZBQOSA-N 465.897 4.059 0 1 JIAF CCN(CC)C(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587334344 DUOBVRMGVZYLNW-LEAFIULHSA-N 488.515 4.001 0 1 JIAF CC(C)N1CC2CN(C(C)C)CC(C1)C21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335737 IBURZBXXFBWBQU-XUCIMKHOSA-N 452.570 4.309 0 1 JIAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccc(NC(=O)CC(C)=O)cc1)CC2=O 587471375 RCHIOHHLFBLQRM-VWLOTQADSA-N 452.507 4.015 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(OC)cc2)Oc2cc(O)cc(O)c21 587479690 ISHDPFGMIAHWHO-SHQCIBLASA-N 476.481 4.328 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCS(=O)(=O)c3ccc(Br)cc31)CC2=O 587494044 VXMUNVYZXVTWEZ-HXUWFJFHSA-N 451.338 4.145 0 1 JIAF CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Br)c1OCC(N)=O 587497928 DQOCWMHGNUZUEV-LJQANCHMSA-N 474.351 4.297 0 1 JIAF COc1ccc(OC)c([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587596873 WVIISUANEQVQBI-WIOPSUGQSA-N 450.443 4.131 0 1 JIAF Cc1nn(C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1I 587732732 MKJXSOCNVVRAGH-JDNHERCYSA-N 478.147 4.147 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)N[C@H](C)Cc2ccc(F)c(Br)c21 587844847 CBINXDWANKWXJO-LZVRBXCZSA-N 460.752 4.213 0 1 JIAF COc1ccc(/C(=C(/CCNC(=O)C(=O)N2CCOCC2)c2ccccc2)c2ccccc2)cc1 653724591 GBFLXUGVYYLGEO-RQZHXJHFSA-N 470.569 4.019 0 1 JIAF COc1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1OCc1ccccn1 962660255 GGTWXIHLDPHPPR-LSYYVWMOSA-N 469.541 4.405 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(CCN(Cc4ccccc4)CC3(F)F)N12 962667287 NKTDCSWUEAYBCO-LOSJGSFVSA-N 451.517 4.070 0 1 JIAF CC(C)c1nn(C)cc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963071775 MEXZLBSLCDFRPV-SKPFHBQLSA-N 482.581 4.112 0 1 JIAF COc1ccc(-n2nc(C)c([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c2C)cc1 963137803 GOACFZAXZAZYGP-ICSRJNTNSA-N 484.578 4.290 0 1 JIAF CC(=O)NC[C@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772621201 XJEVVZBRJMLMFE-AWEZNQCLSA-N 459.547 4.083 0 1 JIAF Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCCN(C(=O)C5CC5)C4)cc3)ccc21 1857637908 OPAJYYBMMXLCET-LJQANCHMSA-N 481.600 4.010 0 1 JIAF O=C(CN1CCOCC1)Nc1ccc(Nc2nc(-c3ccc(O)cc3)cc(-c3ccc(O)cc3)n2)cc1 1857755738 HFFZCXILOGYRRD-UHFFFAOYSA-N 497.555 4.236 0 1 JIAF O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)N1CCCC1 1911576981 NDTZTKPEBGCHCC-UHFFFAOYSA-N 482.544 4.309 0 1 JIAF C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356394552 CKPHIHBBFUKEIW-XSQVLXACSA-N 492.660 4.326 0 1 JIAF COc1cc(C=C2CN(C(C)=O)[C@H](Cc3ccccc3)CN2C(=O)c2ccccc2)cc2c1OCO2 2356485625 NOOJBZHDPURBGQ-XMMPIXPASA-N 484.552 4.381 0 1 JIAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@@H]2[C@H]1O 2356809422 AQPXJZARXAFQDR-IZGGWHSRSA-N 458.618 4.442 0 1 JIAF CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](N)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 253918579 WEEZXTYSZCCMIM-CRWBFSFISA-N 463.574 4.073 0 3 JIAF Cc1cccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccc(C(C)(C)C)cc5)C4)nc32)c1 8612546 XYIONMRWZHSSOD-OAQYLSRUSA-N 484.604 4.189 0 1 JIAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 13779051 LJTKFVOSAVCILF-UKILVPOCSA-N 461.993 4.107 0 1 JIAF in-vitro CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2CC)cc(-c2nnnn2C)c1 13976032 WLGFAARWTXZRGB-GMAHTHKFSA-N 493.631 4.291 0 1 JIAF COc1ccc(NCCNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc(C)c2)cc1 14971327 SLCGCUWBLKUHMZ-DEOSSOPVSA-N 465.981 4.226 0 1 JIAF CCCCCC[C@H](O)[C@H](CCC)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 26401791 IZHJRKJUNADDBG-KJJMTIBFSA-N 485.710 4.293 0 1 JIAF COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2n1CCNC(=O)OCc1ccccc1 27419475 NVBNRNUXODTWCX-UHFFFAOYSA-N 478.530 4.434 0 1 JIAF O=C(CCc1cccnc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 27649606 JFHVQGJIXVSWFD-UHFFFAOYSA-N 456.634 4.318 0 1 JIAF CCOC(=O)Oc1cc2ccc(S[C@H]3SC(=O)NC3=O)cc2cc1OC(=O)OCC 29215465 URRVEKHLDWHCKF-INIZCTEOSA-N 451.478 4.312 0 1 JIAF COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2 40848434 ZWTNLNSSRGFVLD-UHFFFAOYSA-N 497.603 4.245 0 1 JIAF COC(=O)c1ccc(NC(=O)CSc2snnc2-c2ccccc2)c(Br)c1 40940597 KGPDQXJTVQKVGX-UHFFFAOYSA-N 464.366 4.485 0 1 JIAF CC(C)(C)c1cc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)n(Cc2ccccc2)n1 45323047 MJJZGMBAPZRSOY-UHFFFAOYSA-N 460.607 4.196 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C[C@@H]3Cn4c(nc5ccccc54)[C@@H]3N2Cc2ccccc2)cc1 59796548 HOCVPBZRBCNOGJ-GDKKVTFASA-N 466.585 4.349 0 1 JIAF N[C@@H](Cc1ccccc1)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1 72109240 YUULYOUHULYCKJ-QHCPKHFHSA-N 473.527 4.484 0 1 JIAF CC(C)CCc1ccc([C@H](O)CNc2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)cc1 73222674 AZFQETDAYCBMAV-LOYHVIPDSA-N 492.660 4.484 0 1 JIAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCC(C)C)c2cc1OC 82128437 CYOJVGZMIFELQH-UHFFFAOYSA-N 451.571 4.050 0 1 JIAF Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC3 82196161 JBLUXKKZUYZKQT-UHFFFAOYSA-N 488.491 4.011 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82199361 AQFFDGJLFVKXFW-ZEQRLZLVSA-N 491.588 4.245 0 1 JIAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@H]1CO 95676850 HUTGYGSTODGUGG-ZRBLBEILSA-N 478.549 4.017 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1)[C@H](C)CO2 95687536 QEKLYLLEAKQNJC-FHAGJXEFSA-N 467.610 4.041 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@@H](C)CO2 95688635 DDLXNYQUNGDADK-BCQCSXDESA-N 495.664 4.474 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C 95691722 UTSKQZKBDSTIJA-DGGJZMOXSA-N 489.016 4.420 0 1 JIAF CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Nc2cc(F)ccc2F)[C@H]1CO 95878108 PDKLCTBSCJFWFQ-UPRAQXHNSA-N 452.299 4.133 0 1 JIAF CCn1ncc2c(N3C[C@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21 101300325 HNNBGLRKAYUYCE-FGZHOGPDSA-N 499.575 4.017 0 1 JIAF C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12 116736434 LSWRDSWKOXNBIK-INIZCTEOSA-N 483.515 4.317 0 1 JIAF COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ccccn2)cc1Cl 148428538 GGSMPCAWXVNAJK-UHFFFAOYSA-N 490.951 4.050 0 1 JIAF COc1cc(C(C)C)c(Oc2cnc(N)nc2NC(=O)c2ccco2)cc1I 150258543 NIKUMMWCPVXVON-UHFFFAOYSA-N 494.289 4.433 0 1 JIAF Nc1nccc(Oc2ccc(-n3cc(C(=O)NCc4ccc(F)cc4)ccc3=O)cc2F)c1Cl 205956511 GCCALMYGQWFOJR-UHFFFAOYSA-N 482.874 4.469 0 1 JIAF CC(C)(C)n1nnnc1[C@H](c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O 210349654 WOQBVIPHRNHEPD-QFIPXVFZSA-N 493.409 4.389 0 1 JIAF CCOC(=O)C1(c2cccc(-c3nc4nc(N5CCC[C@@H](C(=O)N6CCCC6)C5)ccc4[nH]3)c2)CC1 221403032 HKYZTPDJANLSNE-HXUWFJFHSA-N 487.604 4.058 0 1 JIAF CC(=O)O[C@H]1C/C(C)=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@H]12 238769922 DRNBOVKQXCXQLA-OEDLJUIESA-N 464.599 4.127 0 1 JIAF N[C@H]1CC[C@H](Nc2cc(-c3cnc(Cl)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261084114 CGHMDIRNKZECHG-SHTZXODSSA-N 451.402 4.366 0 1 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)cc1 299886489 XGUGUUIELZWCAC-NRRYGQPISA-N 498.627 4.378 0 1 JIAF COc1ccc(-c2nc3cccnc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948631 QAUJQRWWFSKCJY-UHFFFAOYSA-N 459.325 4.197 0 1 JIAF O=C(N[C@H](Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(=O)O)OCc1ccccc1 587204527 ZLSALWGHDBDALJ-CQSZACIVSA-N 486.244 4.266 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587580647 CKWCUUWJTORQNE-YGZVCBRSSA-N 470.525 4.307 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(F)c(Br)cc12 587728690 FXJPGGIWJLZLEK-BWKAKNAASA-N 458.100 4.220 0 1 JIAF CCOC(=O)COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587796556 UKQKQBQSGQIMJI-GTJPDFRWSA-N 452.320 4.162 0 1 JIAF COc1cc(OCc2csc(N3CCOCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 653661723 IDTJJALPUNGOMJ-UHFFFAOYSA-N 477.546 4.332 0 1 JIAF CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc(N)cc3OC)C2)C1 653749389 NIDKKAZLKCGSCN-XBBWARJSSA-N 489.616 4.441 0 1 JIAF COc1ccccc1[C@]1(C[C@H]2CC[C@@H](C(=O)O)C2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975584 XUEIMFVPRQAUCF-UZAHYCABSA-N 479.907 4.360 0 1 JIAF CCc1ccc([C@]2(c3ncco3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963142909 LQGGBYOWIUBLLA-GAJHUEQPSA-N 455.536 4.232 0 1 JIAF C[C@H](CO)NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772626162 QMSYTNJGTPUNJN-OAHLLOKOSA-N 493.926 4.090 0 1 JIAF CN[C@@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2ccc(C)cn2)n1 1772639209 QSBIQYGGMUZIPL-KRWDZBQOSA-N 454.534 4.107 0 1 JIAF CC(C)Oc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2F)CC1 1772648130 MULGOVNXTIHASW-UHFFFAOYSA-N 485.021 4.336 0 1 JIAF CO[C@@H]1CC[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5F)cc4c32)C1 1772653713 QNJITDREARMZMY-RTBURBONSA-N 493.583 4.160 0 1 JIAF COc1cc(C)cc2cc(-c3cn([C@H]4CCN(C(=O)/C=C/CN(C)C)C4)c4ncnc(N)c34)sc12 1857545678 JKWPSZWWCDRXFP-QWNKOJSDSA-N 490.633 4.103 0 1 JIAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356311883 VPUJMGAIMWAJHM-HCZQYPBNSA-N 471.692 4.470 0 1 JIAF C[C@]1(CC2CCCCC2)Oc2cc3oc([C@@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@@H]1O 2356457637 WIYQHFQDZUFOAT-SCTDOJESSA-N 482.529 4.016 0 1 JIAF COC(=O)C=C(C)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@@]2(C)[C@@H](O)C[C@H]1COC(=O)Cc1ccccc1 2356624927 ULEQWUMXYWDQSB-PGPFONJOSA-N 484.633 4.394 0 1 JIAF COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@H]1c1ccc(OC)cc1 95600900 GDIFPVDOKKIIIM-IBGZPJMESA-N 461.381 4.336 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 760616 YYPLLUWAMPSYMN-FYYLOGMGSA-N 466.578 4.077 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F 790015 BQLJIMPIUYQTKO-URXFXBBRSA-N 493.604 4.101 0 1 JIAF O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O 834166 WCYUNZNLIRCHCA-UHFFFAOYSA-N 473.451 4.102 0 1 JIAF CCN(c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1)C1CCCCC1 4048893 ZEKBAVDKMAQLDS-UHFFFAOYSA-N 463.582 4.336 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCN(CC)CC 4152038 MPQWDORVNWZNIG-ZCYQVOJMSA-N 453.583 4.034 0 1 JIAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N3CCOCC3)c2)c1F 13473992 YKQXJKDDIRGZTH-UHFFFAOYSA-N 468.460 4.009 0 1 JIAF CCN1CCC[C@@H]1CNC(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1 13779661 GSFRIQFLKZOXIJ-RUZDIDTESA-N 464.654 4.010 0 1 JIAF Cc1cc2c(cc1CCc1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2 13815835 LBPJEBLOIGXYMG-UHFFFAOYSA-N 485.381 4.430 0 1 JIAF C[C@@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@H]3[C@H](C)CO[C@]3(C)O5)C[C@H]3[C@H](C)CO[C@]3(C)O4)C[C@@H]12 14885878 HFZTVRRNBDAJIS-WNNHTNDNSA-N 456.579 4.487 0 1 JIAF O=C(Nc1cccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@@H]5C4)ncnc3o2)c1)C1CC1 28087012 OYPWCLNPRFBHLF-JTHBVZDNSA-N 480.572 4.344 0 1 JIAF CN(C)CCCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82081127 BDYHDADJPCYMFH-OAQYLSRUSA-N 466.607 4.113 0 1 JIAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@H](c1ccccc1)CN2 82210686 HNDWUHLMFDSACM-QFIPXVFZSA-N 476.552 4.121 0 1 JIAF COc1cc(F)ccc1-c1nc2c(NCCCNC(=O)C3CCC3)c(Br)cnc2[nH]1 84618055 RYGAYBGVUQJRJA-UHFFFAOYSA-N 476.350 4.253 0 1 JIAF O=C1CCCN1CCCNCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1 96174008 MQNGKRGGVJCQSI-UHFFFAOYSA-N 465.561 4.155 0 1 JIAF Cc1ccccc1-c1nn(-c2cccc(C(F)(F)F)c2)cc1CNCCN1CCN(C)CC1 96938869 LKZKRLLVOJYXMU-UHFFFAOYSA-N 457.544 4.204 0 1 JIAF Cc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3nnc(C)c-3c2N)cc1Cl 103623503 QCADXOUUVYSXGT-UHFFFAOYSA-N 466.998 4.071 0 1 JIAF O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1ccc(N2CCC(C(=O)O)CC2)nc1SC1CCCC1 117756716 XXZKFMIMVVOKKH-RIYOPGIYSA-N 499.677 4.087 0 1 JIAF CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1 117800138 LGJGOLQXJZLXOK-VWLOTQADSA-N 465.456 4.136 0 1 JIAF CCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)ccc2F)c1 140303486 WCTZLCHHTIXXIU-FVFQAYNVSA-N 482.531 4.419 0 1 JIAF C[C@H]1CO[C@@]2(C)Oc3c4c(c5c(c3C[C@@H]12)O[C@]1(C)OC[C@H](C)[C@H]1C5)O[C@]1(C)OC[C@H](C)[C@H]1C4 169345871 HFZTVRRNBDAJIS-NXCDAAHYSA-N 456.579 4.487 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1ccccc1OCCO 169695437 WXNDDTSQBUXWCN-DHIUTWEWSA-N 463.555 4.285 0 1 JIAF O=c1n(Cc2ccccc2)c(O)c2n1[C@@H](c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2 169717807 YIGQWHLIDGSBIK-VWLOTQADSA-N 451.482 4.156 0 1 JIAF COc1cc(OC)cc(N(Cc2ncccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204154092 GFZIDFHTIFIOOM-UHFFFAOYSA-N 453.506 4.176 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]2(C)CC[C@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 221517970 QDUVMXKXDXAPQY-ZJSXRUAMSA-N 486.494 4.127 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@H](c2nc(C(=O)NC3CCCCC3)co2)[C@H]2CC[C@H]1O2 253670841 JIIFXFMPPVBISA-YJRNTSOCSA-N 452.551 4.258 0 1 JIAF C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)/C=C/SC)[C@H](C)[C@@]21C 257590407 WAJCGTCCWFRXDF-YGRDULJYSA-N 478.607 4.325 0 1 JIAF endogenous,in-man COc1ccc(-c2nnc(SC[C@@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)[nH]2)cc1 299866379 OSWCOHZMCVQCNK-FQEVSTJZSA-N 477.377 4.059 0 1 JIAF COC(=O)c1ccc(Oc2ccc3nc(-c4nccnc4I)[nH]c3c2)cc1 587186387 KTFJKFIDFBAFAA-UHFFFAOYSA-N 472.242 4.203 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C(=O)OC)N(C(=O)OCc3ccccc3)C1)CC2=O 587475975 NVJYDGLYBPDEBX-RXFWQSSRSA-N 467.518 4.023 0 1 JIAF CC(=O)N(C)c1cccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587570536 JETJDGZPXFCPPS-MUBHDYJYSA-N 458.514 4.307 0 1 JIAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(CO)ccc21 587608569 LPXJZTYPGVEOOK-YWEHKCAJSA-N 450.446 4.334 0 1 JIAF Cc1nn(CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1Br 587653180 DXJJOMIILARGRN-UHFFFAOYSA-N 473.277 4.258 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(I)ccnc2N(C)C)N1 587737854 HTUMFHXZAWHBKR-JDNHERCYSA-N 490.158 4.277 0 1 JIAF Cc1nc(O)c(I)cc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587740545 YGOUBXGSEPHDSA-CQLKUDPESA-N 491.142 4.400 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587763376 YECQKPLKZOGLOT-QVXRUGPVSA-N 485.394 4.138 0 1 JIAF COc1ccc([C@]2(c3cccc(N)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962708783 KURNMNLZZSAUSX-JTHBVZDNSA-N 460.427 4.326 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cc(O)ccc1Br 963138669 HBPHKIJETFXNGW-IFXJQAMLSA-N 469.357 4.121 0 1 JIAF O=C(O)CCC1=COc2cc(F)ccc2[C@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963189006 VEDBNISLPGHOSM-QVKFZJNVSA-N 485.817 4.482 0 1 JIAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)C(C)C)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 1857544265 OFTSZQSKGODPHT-GXZAUEPSSA-N 476.610 4.308 0 1 JIAF CCC[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1 1857577957 IWCWUYQOIXPFFC-HSZRJFAPSA-N 457.574 4.231 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(C)=O)c4)[C@@H](Cc4ccccc4)C3)cc2c1 1857595985 DLOABLBJIFNBML-VWLOTQADSA-N 495.579 4.475 0 1 JIAF CC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1 1857744008 RLMCAIQXLCAGHZ-UHFFFAOYSA-N 468.517 4.375 0 1 JIAF COC1=C(C)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)CCC(C)C)N4C3)[C@@H]2[C@H]1C 2356314623 ZJWCXXAMOLGSOZ-VZQZWFQFSA-N 455.595 4.432 0 1 JIAF CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H](O)C[C@H]2[C@H](C)CCCC(C)C 2356543019 JHOOMRTVCYMNBF-PIHSTSLNSA-N 494.713 4.068 0 1 JIAF COC(=O)CC=C[C@@H]1[C@@H]2OC(=O)c3c(O)cc(C)c4c(OC)cc(c2c34)O[C@]12CC[C@H](C)O2 2356817573 DMIJIWGQFZTQOT-YTBBLYFSSA-N 454.475 4.097 0 1 JIAF O=C(O)CC[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1)C(=O)O 1651370 GYOPUCSPJOSCLY-NRFANRHFSA-N 471.469 4.137 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCCN1CCCC1 4054209 HLYGXGDTVAVUKE-UPVQGACJSA-N 455.986 4.433 0 1 JIAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)NCCCN1CCCC1=O 4320520 SZIUVINZGOYACX-UHFFFAOYSA-N 463.534 4.158 0 1 JIAF COc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2cccc(C(=O)O)c2OC)cc1 6041469 YLLOTZQZGMJJGS-RDPSFJRHSA-N 492.553 4.114 0 1 JIAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCN(C)CC2)cc1 13490291 KSKVIZXIXFRARN-SANMLTNESA-N 496.652 4.029 0 1 JIAF C[C@@H](OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N)C(C)(C)C 26252599 NKOKYDSPJVMOAQ-LJQANCHMSA-N 486.657 4.376 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 28368640 DNPFVBRWZDPKJF-JAAKOGQBSA-N 499.696 4.066 0 1 JIAF COc1cc2cc(C(=O)Nc3cc(N)c4ccccc4c3CCOC(C)=O)[nH]c2c(OC)c1OC 28521299 RKEHKQZUDQKIKO-UHFFFAOYSA-N 477.517 4.287 0 1 JIAF NCCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 28901066 MRDZXMOZCRVRBY-UHFFFAOYSA-N 459.529 4.266 0 1 JIAF C[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29550960 OIKCDFDEPHUMOK-QKFKETGDSA-N 472.879 4.176 0 1 JIAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCNCC4)cc3)nnc2c1 35820879 FYPZKXXKMOJANB-UHFFFAOYSA-N 452.562 4.406 0 1 JIAF O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cccc2cccnc12 40422457 VAPYSVUINMXRQS-UHFFFAOYSA-N 468.586 4.269 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCC(C)=NC1 45317261 VTVMOVOVPHLITD-REUBFRLUSA-N 485.619 4.410 0 1 JIAF Ic1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 73142387 JEKRLGMLAOGKSA-UHFFFAOYSA-N 452.273 4.405 0 1 JIAF NC(=O)[C@@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)c2ccccc2)CC1 73163622 WEQVPHPZIZXNLS-ZWNWOPDOSA-N 458.606 4.190 0 1 JIAF CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(C(=O)CNc2ccc(Cl)cc2)c2ccccc12 73224576 JPKRYKXJPVWUBE-QFIPXVFZSA-N 466.925 4.238 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc(OC)ccc2OC)cs1 82195000 WFSQNYWNYRHBNT-LZJOCLMNSA-N 461.628 4.100 0 1 JIAF C[C@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)O[C@@H]1c1ccccc1 95578252 VKORJMZWMJAINW-WPQRWQNRSA-N 468.981 4.492 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95679570 WXPTUECRQXNGRW-WYEJZRMESA-N 471.642 4.031 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@@H](C)N(C)C[C@H]1C 95688549 JEYMQXVPUHGLIB-QZMQVMSPSA-N 489.016 4.420 0 1 JIAF COc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5o4)CC3)o2)cc1 103180139 HKMPRRQXRGMWET-UHFFFAOYSA-N 451.552 4.191 0 1 JIAF COc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@H]3N1 167071543 NZHAPGVRFAQOFK-CXAGYDPISA-N 450.482 4.388 0 1 JIAF COc1ccc2[nH]c(CCNC(=O)COc3ccc4ccccc4c3Br)nc2c1 169307576 BCYPKSKKQVAIRY-UHFFFAOYSA-N 454.324 4.225 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1cccc3cccc(c13)C2 169309997 JUSAGKPELJWUBY-XKVUGKNPSA-N 493.603 4.074 0 1 JIAF CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@H]1C[C@@H]2CC[C@H]1C2 169689437 FUQMSFDUKMSWOU-ZJPYXAASSA-N 489.617 4.320 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299881951 OXVYNJXSOILYPA-DPUJJLJSSA-N 462.949 4.493 0 1 JIAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@@H]3[C@H](O)[C@]21C 504294477 XJBYWFYXIAOOJI-WNTYWMGVSA-N 479.448 4.400 0 1 JIAF biogenic CCOC(=O)C[C@@]1(c2cc(OC)cc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587804820 BZLYVVATJNUSJS-DMZKTXOQSA-N 466.347 4.336 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 587863677 QNYOTVNZJKWXTI-MRXNPFEDSA-N 493.507 4.319 0 1 JIAF CCOc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)C[C@]21NCCc2ccc(F)c(C)c21 962092514 NJIDQXUONSWDHK-JTSKRJEESA-N 452.448 4.054 0 1 JIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccn2)(c2cn(-c3ccsc3C(=O)OC)nn2)N1 962950749 SRIIWZBNECRNSI-AKJBCIBTSA-N 484.585 4.208 0 1 JIAF O=C(O)c1ccc2c(c1)C(=O)[C@H](c1ccccc1)[C@]21N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966460 MJRHJYYTSILGDC-XHNVNVPESA-N 483.854 4.139 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 963177294 IJVBYKKJVUGWNE-SJKOYZFVSA-N 480.748 4.052 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](CC2OCCO2)(c2ccc(F)cc2)N1 963188959 UTBSFTIVWPMYFK-PXNSSMCTSA-N 459.823 4.103 0 1 JIAF CC(C)(C)OC(=O)NCC1CCN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)CC1 1772626785 ZHMNDFTXDRQVFE-WGSAOQKQSA-N 467.618 4.116 0 1 JIAF COc1cccc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc(OC)c5)c(=O)c34)C2)c1 1772627371 KQAUMBRWRALUFM-IBGZPJMESA-N 461.587 4.171 0 1 JIAF CN(Cc1ccccc1)C(=O)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1 1857649311 ONXKSGKZNCJRSD-RUZDIDTESA-N 463.528 4.123 0 1 JIAF Cc1[nH]c2ccccc2c1C(=O)NCc1ccc(CNC(=O)c2c(N)[nH]c3ccccc23)cc1 1857744954 YWZTZWIAUOMUHG-UHFFFAOYSA-N 451.530 4.400 0 1 JIAF C[C@@H]1[C@H]2CC[C@@]3(CC[C@]4(C)C(=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]6CC[C@@]54C)[C@@H]13)C(=O)OC2 2356469940 ICYLFQBETKCDHZ-PUURFOQUSA-N 486.693 4.485 0 1 JIAF CCC[C@@H]1c2ccccc2[C@@H]1CCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1 2356802338 SCPGCXRMBAHFOZ-RBUKOAKNSA-N 470.565 4.444 0 1 JIAF CCCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1 12726194 PHEIKEJGRZXQDC-QHCPKHFHSA-N 465.569 4.087 0 3 JIAF COc1ccc(OCCN2CCC(C(=O)N[C@@H](c3ccc(C)cc3)c3ccccn3)CC2)cc1 61928811 PRRDXFNPPPONKF-MHZLTWQESA-N 459.590 4.395 0 3 JIAF O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 201466897 YWPNHIZJGSNNJX-KRWDZBQOSA-N 450.347 4.333 0 3 JIAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764874 IRMKVHOSEAQYJT-OFNKIYASSA-N 454.542 4.385 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4043943 DGHBSXOIVXAIIQ-XCZPVHLTSA-N 486.616 4.496 0 1 JIAF CC1(C)C[C@H](NC(=O)Cc2ccccc2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12 12531701 VGHYMGKFRYAHOD-GOUQPXDXSA-N 466.622 4.371 0 1 JIAF biogenic COc1cc2nc3c(c(N)c2cc1OC)CC[C@H](CNC(=O)c1cccc(C(F)(F)F)c1)C3 13528643 MNZMMOCNWZJEOK-ZDUSSCGKSA-N 459.468 4.388 0 1 JIAF CCOCC(COCC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794920 UWTVHPBHPJTZDD-UHFFFAOYSA-N 478.391 4.225 0 1 JIAF O=S(=O)(NCC1CCN(Cc2ccco2)CC1)c1ccc(-c2cc(C(F)(F)F)no2)s1 20581269 PFDDXRAYBRXOGC-UHFFFAOYSA-N 475.514 4.205 0 1 JIAF NC(=O)CN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 22926954 SQNYJTSIWKBHBD-HXUWFJFHSA-N 489.460 4.085 0 1 JIAF O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28822844 KCLLJRHJUXDXSJ-ROUUACIJSA-N 455.967 4.023 0 1 JIAF COc1ccc(/C=C/c2ccc3c(NC(C)=O)cc(NC(C)=O)c(OC(C)=O)c3n2)c(OC)c1 28957932 OBPQKBHWMUDNJE-SOFGYWHQSA-N 463.490 4.265 0 1 JIAF COc1cc(C2=NN(C(=O)Cc3ccccc3)[C@@H](Cc3ccccc3)C2)c(C)cc1OCC(=O)O 35002990 WJVHHQCJGKRLOZ-QFIPXVFZSA-N 472.541 4.257 0 1 JIAF COc1cc2c(cc1NS(C)(=O)=O)CCC[C@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 40914713 ZZWURKKCOBTTRB-HXUWFJFHSA-N 475.680 4.406 0 1 JIAF O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 49071095 DSOVYVWRWSGRSN-DEOSSOPVSA-N 458.587 4.252 0 1 JIAF CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)N1CCCC1)[C@@H](OC(=O)N1CCCC1)C(C)(C)O3 66259062 MBYPEQNUCGVZJF-DHIUTWEWSA-N 484.549 4.401 0 1 JIAF COCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143611 ZANBUOIMKBCBJI-BEKAIBRUSA-N 498.624 4.028 0 1 JIAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCCc3ccccc3F)ncnc21 82180928 DMNFOEAHONPPFY-SFHVURJKSA-N 460.557 4.102 0 1 JIAF CN(CCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1)c1ccccc1 82212132 MOOKTTWUIXCYCW-ZEQRLZLVSA-N 467.610 4.102 0 1 JIAF Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(=O)N(C)C 95563421 IWXHWANPQXIDBS-UHFFFAOYSA-N 450.542 4.463 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2)[C@H](CO)N3)cc1 95878212 NGPZPOCZBXTZNZ-HRNNMHKYSA-N 455.558 4.045 0 1 JIAF Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@@H]32)c1 95878418 UCPXYGLNWWLZSO-DCEDVJGZSA-N 452.551 4.339 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccc(OC[C@H](O)CNC(C)(C)C)cc1 100050334 NJYORZPIWUJWLN-HKRWDIFGSA-N 474.598 4.016 0 1 JIAF COc1ccccc1[C@@H]1[C@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696641 LQUZRAKUWZBQIJ-GGAORHGYSA-N 469.584 4.273 0 1 JIAF O=C(C[C@@H]1CCCOC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697215 HZRDMMLAWDPBJF-QNWVGRARSA-N 456.627 4.477 0 1 JIAF Cc1nn(Cc2ccc(NC(=O)c3cc4cc(F)ccc4n3C)cc2F)c(C)c1CC(=O)O 169703213 NDMWGCCBPUUFGQ-UHFFFAOYSA-N 452.461 4.198 0 1 JIAF Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 195297201 LETDXSFPDQQEST-AJAKECSLSA-N 483.351 4.349 0 1 JIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)on1 221672103 IPBYIAIAZKELOY-FIXISWKDSA-N 464.309 4.318 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NC[C@@H](O)CC 299886748 XSEKDAJXRNKQBZ-RYGJVYDSSA-N 455.393 4.359 0 1 JIAF O=S(=O)(Cc1nc2cccc(OC(F)(F)F)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951483 WMRHIWWRXHWHFE-UHFFFAOYSA-N 454.474 4.394 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)C[C@H]2CCCC[C@@H]21 586957734 DRZIQKPGGVDVFL-CZAAIQMYSA-N 453.564 4.419 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2c(S)nc(S)nc2[nH]1 586997256 PTTLQVWLHLSFJR-GFCCVEGCSA-N 496.456 4.371 0 1 JIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(Br)c(F)c(F)c4[nH]3)cc12 587037803 NIVCKDFQXCNZHR-SSDOTTSWSA-N 454.300 4.351 0 1 JIAF Cn1ncc(I)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336183 MAHZZINRMQGSJQ-PXNSSMCTSA-N 478.261 4.144 0 1 JIAF O=C1c2ccc(O)cc2O[C@](Cn2cncn2)(c2ccc(F)cc2F)[C@H]1c1ccc(F)cc1 587336227 SRKXHQTUWBLJAW-LADGPHEKSA-N 451.404 4.356 0 1 JIAF CCOC(=O)c1cc2c(nc1O)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344588 HCHWGBLJOLALGQ-GJZUVCINSA-N 463.461 4.399 0 1 JIAF CCOC(=O)C1=C[C@@H](COc2ccc3ccccc3c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ON1 587401995 UXCVVKPKXVMHJI-XDHUDOTRSA-N 474.513 4.166 0 1 JIAF Cc1ccc([C@@]2(c3c(N)nc4n3CCC4)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587771207 BPUOVWCCNBEJTL-LFVRLGFBSA-N 455.375 4.448 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587788261 UEUPXIPVTLUJND-UHFFFAOYSA-N 489.484 4.422 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@](C)(C[C@@H](c3ccc(O)cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)c3cccc1c32 963038567 WIASXXNQRDPZNM-ZBWKWGBJSA-N 496.563 4.253 0 1 JIAF CCOC(=O)c1cccc([C@@]2(c3ccc(OC)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963230896 QOCPIMZANKPWSA-LITSAYRRSA-N 482.536 4.311 0 1 JIAF COc1cccc(C(=O)N2CCCC2)c1-c1cc(F)cc([C@H](CC(=O)O)c2nnc(C)o2)c1 1772575882 CAGGIEUCZQAQBV-IBGZPJMESA-N 453.470 4.035 0 1 JIAF COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NC2CCOCC2)C4)c2ccccc12 1772581936 FEOHOYKQRWEOAW-IBGZPJMESA-N 475.614 4.294 0 1 JIAF CN[C@@H](C)C(=O)Nc1cc(-c2nccc3cccc(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772631597 HVRRDINATPKWHX-HNNXBMFYSA-N 474.952 4.452 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=Nc3ccccc3)[nH]c1[C@H]2CC(=O)N1CCCCC1 2356318188 XYQQMFQZYUAVRS-BDEKBAJZSA-N 483.678 4.127 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC(C)=O)C[C@]2(C)[C@H](c4ccc(=O)oc4)CC[C@]32O)C1 2356708338 LSVBISYQIASKDL-BWFZQWPYSA-N 486.605 4.354 0 1 JIAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@H](CC5=CN[C@H](N)C=C5)CC5(CCCC5)C4)(C[C@](N)(CCO)[C@H]31)O2 2356811920 BRFXUMZGAADQNJ-HERCGKQOSA-N 469.714 4.499 0 1 JIAF CC(C)c1cc(Cn2c3ccccc3c(=O)n2[C@H](C)Cn2cc(COc3ccccc3)nn2)on1 95600906 WFGUKYOPPQNELR-LJQANCHMSA-N 472.549 4.394 0 3 JIAF CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccccc1 199365244 CGEDSBDNKFRUSE-JOCHJYFZSA-N 451.611 4.161 0 3 JIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 772325 NQOJVEVUMOMSFG-MJGOQNOKSA-N 483.765 4.468 0 1 JIAF CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 2486934 FDDWWFUUNJOWOK-XMMPIXPASA-N 477.605 4.080 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4296919 ADRSEVZHAARGPF-YVWKXTFCSA-N 464.324 4.009 0 1 JIAF CN(CCS[C@@H]1c2ccccc2COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ccccc1 13726965 GODBHXSVNOESLI-HSZRJFAPSA-N 469.584 4.421 0 1 JIAF CCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)ccc1-2 13826239 APNBPXVIVUESJA-UHFFFAOYSA-N 455.576 4.462 0 1 JIAF O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCCN(c2nsc3ccccc23)CC1 27194607 AEOVKEFMKKZVSG-UHFFFAOYSA-N 454.640 4.298 0 1 JIAF Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C(=O)NCCN3CCCC3)cc1)CC2 45169183 ILYOGMDIUZRLHH-UHFFFAOYSA-N 460.500 4.434 0 1 JIAF COc1ccc(CNCc2ccsc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(C)c1 45187487 FUMNBTUIDFSBKM-UHFFFAOYSA-N 499.702 4.396 0 1 JIAF CO[C@H]1O[C@H](COc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1ccccc1C(C)C 49110582 UOJBHUJSLBKXQF-DFLSAPQXSA-N 464.558 4.397 0 1 JIAF Cn1ncc2c1Nc1cc(Cl)ccc1N(C(=O)c1ccc(CNC(=O)C3CC3)c(F)c1)C2 68199906 VOEZSPDOPDPGSY-UHFFFAOYSA-N 453.905 4.143 0 1 JIAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCCc3ccc(F)cc3)c2cc1OC 82130908 UYQNCPUINROECJ-UHFFFAOYSA-N 488.567 4.162 0 1 JIAF CCOCCn1cccc1[C@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84603336 RBXKJGOLBVSGDR-JOCHJYFZSA-N 482.524 4.148 0 1 JIAF COc1ccc2cc1-c1cc(ccc1OC)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]3CCC[C@@H](C[C@H](OC(C)=O)CC2)N13 85511852 PHZITYJHCYPBFZ-AINPQWOISA-N 495.616 4.029 0 1 JIAF biogenic,in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95708856 RWSLHDGTQNPOLJ-UDCNLSRBSA-N 495.570 4.379 0 1 JIAF Cc1ccc(S(=O)(=O)Oc2c(NC(=O)c3cc4ccccc4[nH]3)c(=O)n(C)c3ccccc23)cc1 102973935 KYZIIBHJEJENGP-UHFFFAOYSA-N 487.537 4.348 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@H](CO)N3C)cc1 169303370 UJVNIPGPCSHPGR-DURWQBQJSA-N 487.575 4.209 0 1 JIAF C[C@@H](N1CCc2sc(-c3cccnc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169344465 ZNMFENQIPHOEHO-VOIUYBSRSA-N 467.545 4.014 0 1 JIAF COc1cccc2oc(-c3cnc4ccc(OCCC[S@](C)(=O)=NC(=O)C(F)(F)F)nn34)cc12 204938323 COFXUPHNZJKPOK-UMSFTDKQSA-N 496.467 4.107 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(OC)c2OC)[C@]12C(=O)Nc1ccc(F)cc12 205555927 ZCJTXBAFYCPGNB-DPZBCOQUSA-N 492.503 4.158 0 1 JIAF O=C(N[C@H](c1ccc(F)c(Cl)c1)[C@@H]1CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1 207577162 SYKRLDPZXIDMRJ-WZONZLPQSA-N 483.975 4.094 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(C(F)F)c(F)c2)cn1 221681886 YEEAJLVWHWXJEY-JQWIXIFHSA-N 468.386 4.346 0 1 JIAF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 255266180 SPDZANQDOPSYIR-QQYISPPKSA-N 490.725 4.484 0 1 JIAF O=C(OCCF)[C@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCCF 261119015 JFMYYNPBZLJDKB-XDNAFOTISA-N 463.306 4.100 0 1 JIAF CC(=O)N1CCC(C(=O)c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)CC1 299865439 NUENKTVSWRJAFO-UHFFFAOYSA-N 482.540 4.433 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cccc(Br)c2[nH]1 586999457 AXQMOTBORYRJLS-UHFFFAOYSA-N 451.118 4.056 0 1 JIAF O=C1C[C@H](Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c2c(Br)cccc2O1 587004294 SORDPBFZFAODEP-VIFPVBQESA-N 489.269 4.254 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 587184431 SPERVJNXGCRZPI-SNVBAGLBSA-N 478.078 4.451 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cc(S(=O)(=O)O)c(OC)cc1O)CC2=O 587494968 ZGWQIWBPBSUSMX-VWLOTQADSA-N 484.526 4.215 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587604920 AFFGNUSUGRZLHE-NZQKXSOJSA-N 453.516 4.172 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)([C@@H]2CN(C)CCO2)N1 587697574 HEUDEPMWVSSAAK-HBUDHLSFSA-N 453.783 4.350 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 587717893 XTEMNDAWZITNCS-VVVCHXIZSA-N 464.278 4.172 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CO[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)N1 587773761 KVEBJNVMQJHEJK-PZVFOTJXSA-N 455.368 4.118 0 1 JIAF CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1F 653867854 YXHCEPKHXWSIBM-UHFFFAOYSA-N 454.373 4.473 0 1 JIAF CCOC(=O)[C@H](C)[C@@]1(c2ccco2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625554 NOHIATJFZMLZDD-MMUYJNCRSA-N 485.533 4.171 0 1 JIAF COc1cc(Br)cc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c1OCC(=O)O 963118557 GATKVMLPSMCLPM-QGZVFWFLSA-N 461.139 4.463 0 1 JIAF CCOC(=O)C1=CN(CC)c2c(cc(F)c(F)c2F)[C@]12NCCc1c(OC)ccc(Cl)c12 963269886 LZOLZANXWDCHMK-QHCPKHFHSA-N 466.887 4.442 0 1 JIAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2cccc(-c3ccccc3)c2)N1 963688098 QLDIYJCALXMYNS-YTCPBCGMSA-N 492.575 4.475 0 1 JIAF CCC(=O)[C@@H](C(=O)OC)[C@]1(CC)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963855067 QQUQSYFPQALNCC-SAQVGAHLSA-N 461.555 4.005 0 1 JIAF Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCCF)c12 1772606537 NENATNOETYQYFC-OAHLLOKOSA-N 489.548 4.177 0 1 JIAF CCCCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 1772638460 PTGRHUSQXPYDDT-IBGZPJMESA-N 455.551 4.432 0 1 JIAF CN(C)C(=O)c1ccc(N(Cc2ccc(Br)s2)C(=O)c2ccc(O)cc2O)cc1 1857599673 HIXUASWPIBRERF-UHFFFAOYSA-N 475.364 4.471 0 1 JIAF O=C(/C=C/CN1CCCC1)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857744919 NDFJROFRXYICBO-WKOQKXSESA-N 485.588 4.082 0 1 JIAF C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356631916 SPDZANQDOPSYIR-DMDJHDCOSA-N 490.725 4.484 0 1 JIAF COc1cc(O)c([C@H](CC(=O)N2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1 13661339 WULBKNFQGQKGNY-JOCHJYFZSA-N 490.556 4.009 0 3 JIAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 2493212 PDYHZRITJPIMBG-SDUSCBPUSA-N 487.625 4.407 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN1CCCC1 4049231 NAASONDKHOFZFI-GGAORHGYSA-N 486.410 4.152 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4296546 LFUVVNHVOQVVDV-UMXIMWEHSA-N 480.948 4.299 0 1 JIAF O=C(C1c2ccccc2Oc2ccccc21)N1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1 13652237 FWJPNVOQWGVWFU-OAQYLSRUSA-N 495.579 4.057 0 1 JIAF COC(=O)c1c(C)cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1C 13801607 GLFFKEDSTKDWRX-UHFFFAOYSA-N 497.982 4.463 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@@H](c2ccc(Cl)c(Cl)c2)O1 28974672 XWMJDQFMUFFEOM-MMEWPQADSA-N 458.242 4.061 0 1 JIAF CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCC4(CCN4)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 29038552 HFBWMSOJXRBXJD-IFMALSPDSA-N 494.101 4.187 0 1 JIAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccccn2)n1 45302035 PUMXCPSIYWYITF-SANMLTNESA-N 496.615 4.053 0 1 JIAF C[C@@H](NC(=O)Cc1ccc(-c2cnn3ncccc23)cc1)c1ccc(OCC(F)(F)F)cn1 59203828 DUFFIOALCYNCEY-OAHLLOKOSA-N 455.440 4.152 0 1 JIAF Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)CC(C)C)cc2)cc1 66147803 QMKZXESKCHTWDO-UHFFFAOYSA-N 493.673 4.362 0 1 JIAF CN1CCC[C@H]1COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82071691 BXWXUTLXACRTGE-JTHBVZDNSA-N 495.670 4.479 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(F)nc4)cc23)c1F 113505321 UBJUBKFKARGYJS-UHFFFAOYSA-N 474.464 4.425 0 1 JIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(N5CCCCC5=O)cc4)c3)ncnc12 114348439 GJSXBANTJATBDM-UHFFFAOYSA-N 494.555 4.110 0 1 JIAF O=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1ncc2ccc(S(=O)(=O)C3CC3)cc21 149931285 VAMVPDUYFAYBLF-SFHVURJKSA-N 495.026 4.079 0 1 JIAF CNC(=O)c1ccc2c(c1)-c1nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)n1CO2 169703903 GHBYOUKRXQKXBR-UHFFFAOYSA-N 480.568 4.292 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)[C@H](CO)c3ccc(Cl)cc3)c2)c2cncnc21 169708033 ZVRYYSJYJWHCLY-OAQYLSRUSA-N 463.925 4.006 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)N3CCOCC3)no2)cc1C#N 202707020 PNHOKHNYJMNPRA-JOCHJYFZSA-N 473.533 4.092 0 1 JIAF C[C@@]1(CO)C=CC2=CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O 255232062 MDSHPYCQLTVNFB-IOKRWCHISA-N 458.683 4.470 0 1 JIAF COc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl 299840899 WQAHTJBZDMKQGK-DEOSSOPVSA-N 454.860 4.440 0 1 JIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cncc(Br)c3[nH]2)CC1 586954683 NFEMYEZRZLKYPJ-UHFFFAOYSA-N 471.380 4.442 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2c(Br)cnc(Cl)c2[nH]1 587000224 OAEXRNGGVWNPDH-UHFFFAOYSA-N 486.551 4.104 0 1 JIAF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587013217 ZIJMPNHNKXPGGU-UHFFFAOYSA-N 474.995 4.336 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328980 BERBGOUWMCIGPI-RDGATRHJSA-N 452.409 4.057 0 1 JIAF COC(=O)[C@@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338936 PARAYLNDAISDJH-VANUSSGQSA-N 485.508 4.202 0 1 JIAF COc1ccc(Cn2cc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)nn2)cc1 587342652 OVZWQXXLGOXLOA-AOYPEHQESA-N 459.477 4.454 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587369879 QSZPEXREZGSCDQ-XMMPIXPASA-N 481.545 4.422 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(I)ccnc1F 587568217 GSBAADSOLIKNRU-MAUKXSAKSA-N 463.202 4.234 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C)nc4c3c(C)nn4C)c(=O)c3ccccc23)c(O)c1 587667125 HGSHQVUKDPHZCI-UHFFFAOYSA-N 496.571 4.202 0 1 JIAF COc1cc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 653695828 QMUZPGDICOXGJB-BVAGGSTKSA-N 495.528 4.274 0 1 JIAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179065 PFPFWNUQLFDTNI-RXVVDRJESA-N 471.859 4.163 0 1 JIAF Cc1ccc2c(c1)[C@@]1(CC(=O)O2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963903959 LWOPJDFTARJDSG-DWXRJYCRSA-N 451.519 4.493 0 1 JIAF COc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1 1857561819 TWJBQSQYRKBGKH-KRWDZBQOSA-N 456.502 4.191 0 1 JIAF C/C=C(/C)C(=O)Oc1c2c(cc3c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C3)OCO2 1857621114 NHFKISKRZVBDOB-VFYIEJPZSA-N 484.545 4.465 0 1 JIAF COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CCOCC4)[nH]3)c(Cl)cn2)CC1 1857655201 DTUDJHLFAYUQKL-BHIYHBOVSA-N 494.105 4.467 0 1 JIAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@@H](c4cccc(Br)c4)C3)cc2)ccn1 1857759521 SVZJDNDOMDBENZ-HXUWFJFHSA-N 451.324 4.435 0 1 JIAF COc1ccc(C=CC(=O)O[C@H]2[C@H]3CCCN4CCC[C@H]5[C@H](C[C@H](C)C[C@]534)[C@H]2OC(C)=O)cc1OC 2356726371 YXTDBFCJIWOCAS-PCRJMAIDSA-N 497.632 4.481 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H]2CCCNC2=O)C3=O)C[C@@H]1O 2356787627 BNUBONBNINADSG-FUCNBRFFSA-N 482.621 4.154 0 1 JIAF CC(C)(C)OC(=O)N1CCCN([C@H](c2cc3ccccc3o2)c2nnnn2C(C)(C)C)CC1 95570659 UFPHRGZCPVNYNN-HXUWFJFHSA-N 454.575 4.207 0 3 JIAF CCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CC(=O)CCC)c1O2 13405422 VJBROQGGVVYKSL-UHFFFAOYSA-N 470.474 4.247 0 1 JIAF biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCO)CCc1ccccc1)OCc1ccccc1 13475890 IAAFVVQSQVUBSV-UIOOFZCWSA-N 460.574 4.024 0 1 JIAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@](CC)(c1cc(F)cc(F)c1)O2 14966365 ICDYHYNUXPDZEQ-SANMLTNESA-N 497.546 4.216 0 1 JIAF CC(C)(C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1 27995948 XRPAYTMWNAUCMB-VWLOTQADSA-N 461.009 4.440 0 1 JIAF O=C(CN1CCC(N2C(=O)OCc3ccc(F)cc32)CC1)Nc1ccc2c(c1)-c1ccccc1[C@@H]2O 28115887 LXBHBVQRDUGJIK-MHZLTWQESA-N 487.531 4.448 0 1 JIAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12 28265481 XOUWEHLEXOAAMA-YADHBBJMSA-N 455.562 4.104 0 1 JIAF COC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc([C@H](C)COC(C)=O)c(OC(C)=O)c(OC(C)=O)c12 34310431 ZRBHPNFSZQKZEK-BIAONLRJSA-N 488.577 4.387 0 1 JIAF biogenic c1ccc(-c2ccc(-c3ccnc(N[C@@H]4CO[C@@H]5[C@@H](NCc6ccco6)CO[C@H]45)n3)cc2)cc1 36369344 LMRKOLPPSBYGAD-BKKFENPESA-N 454.530 4.140 0 1 JIAF biogenic O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NC[C@H](CN1CC[C@@H](O)C1)O2 38149714 LZNGOWRILRYSPJ-RTBURBONSA-N 495.004 4.007 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3C[C@H]4C=C[C@@H]3C4)cc2)cc1 38156539 QRYNIQQRBVXXSN-YRISNDGFSA-N 461.591 4.003 0 1 JIAF CCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12 43120101 ZURXLNWQPVEFOH-SFHVURJKSA-N 450.538 4.010 0 1 JIAF O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1 45367719 MLMHNPCGKOQQQO-UHFFFAOYSA-N 463.647 4.453 0 1 JIAF CNC(=O)c1cnc(N2CCN(C3CCN([C@@H](C)c4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1 66111996 FJEIYFQAVBQPFG-ROUUACIJSA-N 490.479 4.484 0 1 JIAF COC[C@H](C)Oc1cc(Oc2cccc(OC)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71331448 NHKYIRPUHQGSKF-HNNXBMFYSA-N 452.463 4.247 0 1 JIAF COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1 73199226 MHWFCZPGHYGQMR-CQSZACIVSA-N 493.903 4.496 0 1 JIAF CN(C)CCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 73275320 ZDDKNLJUJQNFRQ-UHFFFAOYSA-N 454.640 4.183 0 1 JIAF COc1cccc(CCNc2nc(NCCCn3ccnc3)nc3cc(OC)c(OC)cc23)c1 82128346 DYPFSSABALDJBC-UHFFFAOYSA-N 462.554 4.009 0 1 JIAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCc3ccccc3Cl)c2cc1OC 82131268 QGFPFXFVTGHVLH-UHFFFAOYSA-N 491.983 4.029 0 1 JIAF COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144441 YRSNOFGJWPWYTD-UHFFFAOYSA-N 462.550 4.408 0 1 JIAF CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1 84596766 CEIILCAEYUCRNV-VXKWHMMOSA-N 479.543 4.086 0 1 JIAF COc1cc(O)c(C(=O)O[C@H]2C[C@@]3(C)C2=C(CO)[C@H](O)[C@H]2CC(C)(C)C[C@@H]23)c(C)c1Cl 85810315 OMAGQTXDHXASNM-PKMASNEHSA-N 450.959 4.014 0 1 JIAF in-man O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCC1CCOCC1 95552204 LWAACTJZSQSIBS-OAQYLSRUSA-N 462.468 4.215 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95690353 YJDVPIUPODSEFW-DFIYOIEZSA-N 473.658 4.421 0 1 JIAF Cc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)c1 95888661 MJWRXBYIYSVRHJ-NMVJMZGASA-N 491.588 4.143 0 1 JIAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCc1nc2cc(C(=O)NCCOCCO)ccc2n1Cc1ccco1 96913783 RVNATIKDYXTBCT-UVWWXKGLSA-N 497.636 4.394 0 1 JIAF CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(OCc3ccccc3)cc1)C2 100752117 CSIUYIIJGBLFLW-ZTCOLXNVSA-N 456.608 4.435 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1Cc3ccccc3CO1)CC2 144143837 IZTZLFVVPHRPGX-SANMLTNESA-N 475.516 4.155 0 1 JIAF CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1 261119158 JHONPDCCVQMWRL-UFYCRDLUSA-N 476.712 4.222 0 1 JIAF COCCCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 299824711 WSENWBUVPCOBEB-UHFFFAOYSA-N 486.667 4.361 0 1 JIAF COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cc(C)cnn1 299834247 RIECJYZTRNZIHN-UHFFFAOYSA-N 455.522 4.041 0 1 JIAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 299879521 KUTMUEYCVNCJLI-FIULFVJVSA-N 490.648 4.136 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 299884076 SLPRPGZOLSRZOC-OBDYRVMHSA-N 473.573 4.093 0 1 JIAF O=S(=O)(NCCc1nc2cc(Br)c(F)cc2[nH]1)c1c(Cl)cccc1Cl 586943452 XFXUORMRCININO-UHFFFAOYSA-N 467.147 4.292 0 1 JIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccc(Br)c(F)c2[nH]1 586952846 INGWEAWBBIJOJO-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF O=S(=O)(c1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1)N1CCOCC1 587110311 RFNZXLOMZVVIDO-UHFFFAOYSA-N 493.429 4.212 0 1 JIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc(C(=O)OC)ncc4[nH]3)nc2n1 587115342 ULGCGBBWFYELHM-UHFFFAOYSA-N 450.446 4.210 0 1 JIAF Nc1ccc2c(c1N)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576430 GXNRCKWCDXSSGQ-AMGIVPHBSA-N 450.450 4.006 0 1 JIAF Cn1cnnc1SCc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657977 HFHHQYKPNJBYHB-UHFFFAOYSA-N 489.507 4.451 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc(F)cc3)c(=O)c3ccccc23)c(O)c1 587667553 OJGASNLMUIVXDP-UHFFFAOYSA-N 461.493 4.474 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cccc(OC(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587717342 KYYQJFWFIDZQIV-MQJDWESPSA-N 486.284 4.365 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587736156 ZAXSKYUHWLKUCB-QKFKETGDSA-N 478.381 4.194 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N(C)C)([C@H]2CN(Cc3ccccc3)CCO2)N1 587770736 SXDYMDHMCXARFE-GILHZRLUSA-N 488.445 4.294 0 1 JIAF CC(=O)C[C@@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811995 OVAIEWLYARDXCF-SPSFWMDKSA-N 492.341 4.196 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nn(CCC(C)C)c(=O)c2ccccc12 587869508 JLIWRFYWAGEARC-UHFFFAOYSA-N 485.466 4.417 0 1 JIAF COc1ccc2c(c1OC)[C@](CCC(=O)O)(c1cccc(I)c1)N(C)[C@@H](C)C2 962640258 ZHJHBIJBDQTMOD-FPTDNZKUSA-N 495.357 4.293 0 1 JIAF Cc1[nH]c2ccccc2c1[C@@]1(C(=O)N2CCOCC2)c2ccsc2CCN1Cc1cccnc1 962993507 CACIUTCPZNVCGI-HHHXNRCGSA-N 472.614 4.094 0 1 JIAF CCOC(=O)CC[C@]1(c2cccc(CN3CCOCC3)c2)c2ccc(F)cc2C[C@@H]2CCCN21 963110352 QWSUKAZRRKRAQD-LSYYVWMOSA-N 466.597 4.265 0 1 JIAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCc1cccnc1 1772607836 MHGBULBSFDSELW-VPUSJEBWSA-N 460.597 4.297 0 1 JIAF C=CC(=O)N1CCC([C@]2(C)CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 1772652976 MSJPQXWTZOLGTI-NDEPHWFRSA-N 485.588 4.397 0 1 JIAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccc2c(ccn2C)c1 1857581751 JWBRDZCNMSPTJK-UHFFFAOYSA-N 466.545 4.003 0 1 JIAF CC[C@H](CO)N=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(N(C)[C@@H](C)c2ccccc2)n1 1857655547 YVWPYAUFWOXVCS-WCQYABFASA-N 483.441 4.162 0 1 JIAF COC(=O)[C@H](C)NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356429645 CYBYBMHJHIFSJH-JZJMMHOISA-N 477.686 4.071 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@@H]2[C@]1(C)CO 2356807656 XZOGWFNSIWMILU-OQCPUXIQSA-N 467.562 4.152 0 1 JIAF CC(C)(C)[C@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@@H](OCc2ccc(CO)cc2)C1 13656765 ISRZOAVOMUSRGB-AHKZPQOWSA-N 478.633 4.333 0 3 JIAF CNc1nc2cnc(Nc3ccc(OC)cc3OC)cc2n1-c1cc(OC)c(OC)c(OC)c1 82082005 JXLREJJNGNRTJY-UHFFFAOYSA-N 465.510 4.249 0 3 JIAF CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)N1CCC(c2ccccc2)CC1 203472614 XJHXOFJYSSXZBN-AJTFRIOCSA-N 450.579 4.022 0 3 JIAF Cc1c(C(=O)NCCc2ccncc2)cnn1-c1nccc(-c2ccccc2C(F)(F)F)n1 12079528 UMDDDSYZJAPEIQ-UHFFFAOYSA-N 452.440 4.024 0 1 JIAF CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1 28885273 QURQPBWFWDKVCC-UHFFFAOYSA-N 455.522 4.185 0 1 JIAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1Cl 29125783 OQTPEAHFLSFBAE-UHFFFAOYSA-N 477.841 4.299 0 1 JIAF Brc1cccc(N2CCN(CN3CCN(c4cccc(Br)c4)C3)C2)c1 29132088 WLRPEVQAZYHBIF-UHFFFAOYSA-N 466.221 4.028 0 1 JIAF CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCN2CCOCC2)c1=O 29207810 WVWMQVILILJDDQ-UHFFFAOYSA-N 472.372 4.419 0 1 JIAF CCCCc1nc2c(n1Cc1ccc(-n3cccc3-c3nn[nH]n3)cc1)/C(=C/C(=O)O)CCCC2 29390509 RULSCFPHIGQRQC-KNTRCKAVSA-N 471.565 4.439 0 1 JIAF CC(C)CN(CC(C)C)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O 34858224 HHYKPKZJMCNGKA-UHFFFAOYSA-N 473.570 4.222 0 1 JIAF COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CC5)c4)c3n2)cc(OC)c1OC 36348775 LOKFDMXYKLQEMD-UHFFFAOYSA-N 459.506 4.082 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)/C=C/c4ccccc4)ccc3CC[C@H]2O)cc1 40394425 HEMHZDPUDUWVNX-NLPJETGWSA-N 476.598 4.228 0 1 JIAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc(F)cc(F)c2[nH]1 45298776 VCSGRPXPHOHXHG-OAQYLSRUSA-N 463.440 4.124 0 1 JIAF COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCC(C)C 58568979 BHTMDPGDPXZJBX-UHFFFAOYSA-N 484.689 4.101 0 1 JIAF C[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C=C[C@@H]1O 66103055 CHRXFDFTUNRGAB-UXPMIJRASA-N 486.649 4.291 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82198018 HHKOCUXSPQHZQB-DFCKQENNSA-N 482.621 4.402 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82207316 JPJWJYPEKJPWOX-BJCABNKCSA-N 456.627 4.029 0 1 JIAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](c1ccccc1)CN2 82210691 HNDWUHLMFDSACM-JOCHJYFZSA-N 476.552 4.121 0 1 JIAF CCOC(=O)c1ccc2c(c1)CCCN2C(=O)CSc1nnc(CNc2ccccc2)n1CC 84729567 QNRVSCWHXQMUFN-UHFFFAOYSA-N 479.606 4.158 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2OC[C@H](C)NC[C@H]1C 95664151 VSNOTZHHPOMKDC-VVBPWWLESA-N 474.989 4.078 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccccc1 95702313 UFTAWPWKUOWBOI-DYLHXGEVSA-N 477.580 4.240 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)c1 95873681 SUWVCNKGBWKVIR-GVAUOCQISA-N 489.582 4.232 0 1 JIAF O=C(c1ccc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2c1)N1CCC(N2CCCC2)CC1 96284324 PNOFHNWKTSYJQI-UHFFFAOYSA-N 488.676 4.241 0 1 JIAF CCc1ccc(-c2ccc(Oc3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)cc2)cc1 103301464 FQOXAUYSUIIHDS-VWLOTQADSA-N 471.490 4.440 0 1 JIAF Cc1cc(N2CCNC2=O)nn1C[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 117308749 MLUKGHVPUZIXCC-FZNQNYSPSA-N 483.922 4.382 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1 138793665 LGBXVEHTLHONOH-MRXNPFEDSA-N 479.833 4.411 0 1 JIAF COc1cc([C@H](O)c2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc(Br)c1OC 140634121 BLXMMBJSCDOVAB-HXUWFJFHSA-N 482.334 4.190 0 1 JIAF O=C1COc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C(F)(F)F)ccc43)cc2N1 145739501 RMOQNELWQGTAMG-OAHLLOKOSA-N 471.382 4.359 0 1 JIAF O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)c1ccc(F)cc1 195355328 HLCQIQBDLSTGGY-HANNOOJCSA-N 487.314 4.180 0 1 JIAF NCCCCN(Cc1cc2c3ccccc3n(CC(=O)O)c2cn1)[C@H]1CCCc2cccnc21 200697641 REKOGIWNXOWNQZ-DEOSSOPVSA-N 457.578 4.288 0 1 JIAF Cc1cc(C2CC2)c(-c2nc3c([nH]2)CN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 217869807 HQHUTEVWERFFKM-UHFFFAOYSA-N 451.574 4.362 0 1 JIAF O[C@H](CNc1cc(-c2ccc3ncn(C4CCOCC4)c3c2)ccn1)CN1CCc2ccccc2C1 218398312 AQHMNBGTWVHMHJ-AREMUKBSSA-N 483.616 4.281 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2CCC[C@@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 221498607 CSLJPPGFVWJJFF-KNQAVFIVSA-N 486.494 4.127 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 261497817 QBYUNVOYXHFVKC-GKZAPPRNSA-N 483.715 4.427 0 1 JIAF endogenous,in-man CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 299885082 UXUHWDZFUXWGQD-SNXQWYAQSA-N 465.502 4.118 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cnc(C(F)(F)F)cc4[nH]3)cc2)cc1 586943676 DOUBAZSULWUTLY-UHFFFAOYSA-N 474.464 4.325 0 1 JIAF CCS(=O)(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2c1 586954808 IXPLKAQIXSDDCL-UHFFFAOYSA-N 475.636 4.048 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cncc(Br)c2[nH]1 586977775 IHHHIKXMNVYYSJ-JTQLQIEISA-N 490.981 4.194 0 1 JIAF CCOc1cc(/C=C/c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc(Br)c1OC 586978110 LQGFGORHZLAPFI-RMKNXTFCSA-N 480.384 4.153 0 1 JIAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988385 QOKNWVVJZIITEH-FQEVSTJZSA-N 462.461 4.121 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(C(C)=O)cc4[nH]3)ccc2s1 587034690 YDFDDCKNXQQUQI-UHFFFAOYSA-N 451.504 4.312 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(Br)ncc2[nH]1 587108732 ULHDIBNIZXKJJP-CYBMUJFWSA-N 475.290 4.265 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCCO5)cc2)c1C(F)(F)F 587114786 HSBDBTLDAKBDSV-UHFFFAOYSA-N 458.396 4.382 0 1 JIAF Nc1ncc2c(n1)C[C@@H](c1ccco1)C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335931 MWYBSCPVVJNYGT-NQQGWXOOSA-N 457.461 4.481 0 1 JIAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346418 BQXGCCSEGLEIPD-RSXGOPAZSA-N 466.461 4.366 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349064 PCPDTVGYNHCTFV-NBGIEHNGSA-N 458.482 4.027 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCC(=O)c2ccc(S(C)(=O)=O)cc2)N1 587851005 UCLJFAUZUBSXNT-ZSEKCTLFSA-N 468.388 4.404 0 1 JIAF Oc1cc(-c2ccccc2Br)c(O)n1-c1nn(-c2ncccn2)cc1Br 587942134 ZEBJOMRUSCVUJK-UHFFFAOYSA-N 477.116 4.056 0 1 JIAF CCCCn1nc(C(F)(F)F)cc1[C@H]1N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962624443 CJMXSLGPQHGAGY-CJNGLKHVSA-N 451.367 4.289 0 1 JIAF CC(C)c1nn(C)c2c1[C@](CCC1OCCCO1)(c1ccc(I)cc1)NCC2 962917919 HJOYPXPGKTXMHO-QFIPXVFZSA-N 495.405 4.081 0 1 JIAF Cc1ccnc([C@@]2(c3c(F)c(F)c(F)c(F)c3F)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962922016 OIIMUOSLJJFXOT-AMXDTQDGSA-N 452.354 4.115 0 1 JIAF CCCn1cc([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c(C)n1 963067551 QNHOOJNQQUPOIU-BERHBOFZSA-N 496.608 4.344 0 1 JIAF CCOC(=O)[C@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180403 LOXSBNICRHZZDQ-QFBILLFUSA-N 463.786 4.043 0 1 JIAF O=C(C[C@]1(C(F)(F)Br)N[C@H](C(=O)O)Cc2c1cnc1ccccc21)c1ccccc1 963238049 VHDQHLXAMJBJLD-RXVVDRJESA-N 475.289 4.290 0 1 JIAF N[C@@H]1C[C@@]2(c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)C12CCC2 963581737 ONLKVWIMMAWMLD-ATIYNZHBSA-N 494.517 4.455 0 1 JIAF CC[C@@H](C)OC(=O)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963774268 GKGOTSGDCHZDOP-UULLZXFKSA-N 492.572 4.400 0 1 JIAF C[C@@H](N)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772578932 ZGONRLXKVKIOFB-OAHLLOKOSA-N 492.942 4.056 0 1 JIAF O=C(c1cccc(NC(=O)c2cc(O)nc(O)n2)c1)c1ccc2c(/C=C/c3ccccc3)[nH]nc2c1 1772599124 AJLOPXNQDZNTGS-FMIVXFBMSA-N 477.480 4.418 0 1 JIAF O=c1cc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3ccc4n[nH]cc4c3)ccc1-2 1772610927 NRVFSQVPPOHSLC-JOCHJYFZSA-N 478.508 4.229 0 1 JIAF C[C@@H]1CN(c2ccnc3c(F)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857600482 BNIJHGZGSDKGRN-OLZOCXBDSA-N 496.896 4.142 0 1 JIAF COc1ccc(-c2c(C)nc3c(N4CCN(C(=O)OC(C)(C)C)C4)cc(C)nn23)cc1OC 1911572684 FLXZGPVDPAWTPE-UHFFFAOYSA-N 453.543 4.045 0 1 JIAF CCCCCC[C@]1(C)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@@H]1O 2356316112 DKDQVVZSJXGMJW-FBILRYNDSA-N 470.518 4.016 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C[C@@H](C)[C@H]2[C@H]3C1(C)C 2356505831 RHWBXHMGEUYAJL-VYMITNJTSA-N 474.594 4.191 0 1 JIAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)NC3CCCCC3)C[C@@H]1C(=O)N2 4236006 ZTWDIGPEDUQULY-JOCHJYFZSA-N 496.995 4.136 0 1 JIAF biogenic COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)C3CCCC3)CCCC2)C(=O)O)cc1 13488140 CAXSRPBPCGUCIY-QHCPKHFHSA-N 499.629 4.144 0 1 JIAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNC3CCCC3)c2=O)c1 13553296 FZFSCDONZGYLTG-KRWDZBQOSA-N 483.559 4.414 0 1 JIAF COc1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=NO[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1O 13608696 FAFACTFFXPEGJD-DHIUTWEWSA-N 499.541 4.069 0 1 JIAF O=C(O)C[C@@H]1Nc2cc(CCCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O 13782907 QEAOZWGCEHCEMH-SANMLTNESA-N 463.622 4.239 0 1 JIAF N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4ccc(F)c(Cl)c4)c3O)nc2c1 14956959 APQDQWINBMDYJM-AWEZNQCLSA-N 496.882 4.322 0 1 JIAF CCCCN1CC(=O)N2C[C@@H](c3cccc(OC)c3OCC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 15956923 LTJVWCZRCQAUIJ-WTYVLRPYSA-N 475.589 4.407 0 1 JIAF biogenic Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)C[C@@H]2N1CCN(CCN2CCN(C(C)C)C2=O)CC1 26659080 RYLUFOUUBWPVCW-VPUSJEBWSA-N 464.629 4.474 0 1 JIAF COc1ccc(CN(Cc2cc(OC)cc(OC)c2)[C@H](Cc2ccc(O)cc2)C(=O)O)cc1 27640973 NTRUKEIEAATHAQ-RUZDIDTESA-N 451.519 4.116 0 1 JIAF COc1ccc(CCCN2CCN(C)CC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12 28565933 ZBJHZMBCJCODSD-UHFFFAOYSA-N 493.562 4.230 0 1 JIAF CC(C)CC(F)(F)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1 28822961 YQYANUNHKQWXMY-NRFANRHFSA-N 469.532 4.413 0 1 JIAF COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccccc1)CCc1cc2c(cc1-3)OCO2 49803164 GFLOZEGMDHHSEW-UHFFFAOYSA-O 469.517 4.495 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN([C@@H](c2ccc(Cl)cc2)c2cncnc2)CC1 72102880 PCYFFGXTILLTKC-NRFANRHFSA-N 496.942 4.245 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 82199267 KPOFECZBWJCLBB-DZFGPLHGSA-N 486.521 4.055 0 1 JIAF C/C=C(\C)C(=O)O[C@@H]1c2cc(OC)c(OC)cc2-c2c(ccc(OC)c2OC)C[C@H]2C(=O)OC[C@H]12 85894212 QMOKBKGBBBPRIE-KREOUAQASA-N 482.529 4.284 0 1 JIAF O=C(NCCCNc1nc(Nc2ccc(CN3CCCCC3)nc2)ncc1C1CC1)C1CCC1 95563383 YMKUQCYWRPVRGE-UHFFFAOYSA-N 463.630 4.197 0 1 JIAF COc1ccc(C(=O)NCc2c(C(=O)N(C)C)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1 96170103 SOYDQBOAJIBMMP-UHFFFAOYSA-N 489.959 4.285 0 1 JIAF O=C(Nc1cccc(-c2cn3c(CN4CCNCC4)csc3n2)c1)c1cnc2ccccc2c1 96921382 ZXXVPDDBLSBAAB-UHFFFAOYSA-N 468.586 4.269 0 1 JIAF COc1ccc(F)cc1-c1cccc(-c2nn(CCCN3C(=O)c4ccccc4C3=O)c(=O)o2)c1 98082220 XVPULOMLBCNEFF-UHFFFAOYSA-N 473.460 4.004 0 1 JIAF Cc1nc(/C=C/[C@@H]2C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 101551148 SZLNOQJINZWMEH-RZFZXLGKSA-N 463.640 4.486 0 1 JIAF CCCS(=O)(=O)NCCOc1cc2c(cc1F)CCN[C@H]2C1(c2ccc(Cl)cc2)CCC1 114980148 LEHDJJSKQYYJKX-HSZRJFAPSA-N 481.033 4.496 0 1 JIAF O=C(Cn1ccc2cccnc21)N1CCN(c2sc(Cl)nc2-c2nc3ccccc3[nH]2)CC1 143718342 GESBKOWUIYJDQY-UHFFFAOYSA-N 477.981 4.038 0 1 JIAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3ccccc3F)[nH]c12 222325359 NXTGVEUTJNSIIU-UHFFFAOYSA-N 455.497 4.480 0 1 JIAF NC(=O)c1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 225043988 SMOBXGJNLBSCSE-UHFFFAOYSA-N 478.477 4.277 0 1 JIAF COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnc(C)nc1 299825288 FLWYMPRMOKCVLR-UHFFFAOYSA-N 455.522 4.041 0 1 JIAF COc1ccc(Cl)cc1CN1C(=O)OCc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21 299859068 VPSQYXDGXNBISO-UHFFFAOYSA-N 487.921 4.341 0 1 JIAF C[C@@H]1[C@H](Nc2ncc(C(=O)N3CCOCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 299881714 OMNDDZYDAPZLSF-AXNOTKAXSA-N 465.554 4.007 0 1 JIAF C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c([C@@H](CO)CC2COC2)cc1F 473154559 ILKCLQBCDOSHSH-LZBHBKQYSA-N 465.562 4.133 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 586934927 DDZPDJAZCYKKNS-GFCCVEGCSA-N 476.368 4.376 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(Br)ccnc3[nH]2)C[C@H]2CCCC[C@@H]21 586960783 ONSFUUWKXJTUEB-COXVUDFISA-N 461.385 4.415 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nc2cc1OC 587218389 IWNTUQCTNMKFNH-GOSISDBHSA-N 497.548 4.448 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543451 KNCJOUMJHJKOID-BWKNWUBXSA-N 466.873 4.425 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)c1ccc(Br)cc12 587612903 LJMMTBZCPLCLDW-UGKGYDQZSA-N 487.327 4.189 0 1 JIAF CCOc1ccc(-c2nn(C(=O)Nc3ccc(CCO)cc3)c(=O)c3ccccc23)cc1OCC 587668840 GOEBFZDKLIVEMV-UHFFFAOYSA-N 473.529 4.476 0 1 JIAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OCc1ccccc1)N[C@H](C)Cc1ccc(F)c(Br)c12 587802212 QAMPRMIECVFAQL-XLHDGESOSA-N 490.369 4.260 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(O)cc1C(=O)c1ccc(O)cc12 587835822 YKHBNPDZVSGLET-QVQLBTGDSA-N 454.295 4.370 0 1 JIAF C[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CC1 621471751 FYXXZXMEAUCYGO-SNRMKQJTSA-N 465.377 4.383 0 1 JIAF C[C@@H](c1cccc(C(F)(F)F)c1)n1cnc(-n2ccc(NC(=O)c3cscn3)cc2=O)c1 653818660 TUCJNZYZDMDZBW-ZDUSSCGKSA-N 459.453 4.371 0 1 JIAF COc1ccc([C@@]2(c3cc(C)ccn3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c(OC)c1 962769333 RXXPPGYRHLDKSH-RDPSFJRHSA-N 456.464 4.345 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(CCCC(=O)c1ncco1)N(C(=O)c1ccccc1N)CC2 963134244 ABXGUVAKTHAWCA-SANMLTNESA-N 463.534 4.241 0 1 JIAF CCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)[n+]3[O-])c2)CC1 1772607352 DJQJHFKVRJGZGC-UHFFFAOYSA-N 492.542 4.108 0 1 JIAF C=CC(=O)N1CC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(Cl)cc5)cc4)nn32)C1 1772636749 ZBIZOFAXTFCMBL-FQEVSTJZSA-N 477.952 4.096 0 1 JIAF COc1ccc2c(=O)n(-c3cccc(Cl)c3)c(SCC(=O)Nc3ccccc3N)nc2c1 1857617371 LODSBWQMKLVOBI-UHFFFAOYSA-N 466.950 4.361 0 1 JIAF COC(=O)c1cn(CC(=O)Nc2c(C(C)C)ccc3c2CC[C@@H]2[C@]3(C)CCC[C@@]2(C)C(=O)OC)nn1 1857753542 IBAIMZCMZCYCNG-SACAOSOOSA-N 496.608 4.010 0 1 JIAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](O)C[C@H](O)[C@](C)(O)[C@@H]5C=C[C@@]43C)[C@H]2C1 2356405016 DLVBYCPPCSRTDL-DJXJSSKBSA-N 460.655 4.395 0 1 JIAF CC(=O)OCC(=CCC1=C(CO)CC[C@@H]2C(C)(C)CCC[C@@]12C)[C@H](COC(C)=O)OC(C)=O 2356439606 WZMONPSPZYBOIT-GSLIJJQTSA-N 464.599 4.276 0 1 JIAF CC[C@@H](CC[C@@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O)Cc1cc[nH]c1 2356772902 LUBXTGJBQXGNFL-CYFREDJKSA-N 458.599 4.321 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356812057 BHWXBRBFQBOUAF-RQEXMQMLSA-N 489.697 4.469 0 1 JIAF Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N2CCN(c3ccccn3)CC2)CC1 6577595 SVGQWAVASQGSSY-UHFFFAOYSA-N 480.012 4.259 0 3 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@H](CC(=O)NC2CC2)C1 61923552 HUAGHRJLKPJUSS-FQEVSTJZSA-N 453.627 4.144 0 3 JIAF CN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1 594036 HWLIJCDVIPMZOD-UHFFFAOYSA-N 472.010 4.179 0 1 JIAF COc1cc(Br)c(-c2onc(-c3ccccc3Cl)c2C(=O)NCCO)cc1OC 2482077 KEKBFHHFYUUJQA-UHFFFAOYSA-N 481.730 4.164 0 1 JIAF Cc1ccc2c(=O)c(C(=O)c3cccc(Cl)c3)cn(CC(=O)NCc3ccc(F)cc3)c2n1 8592313 DRJRQCHMAXRYBZ-UHFFFAOYSA-N 463.896 4.045 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccco1)[C@@H](c1ccc(SC)cc1)N(C)C2=O 9936514 VEAUNCWBVOOUCW-DHIUTWEWSA-N 466.559 4.246 0 1 JIAF Cc1cc(C(=O)NCc2nc(-c3cccc(NC(=O)c4cc(C)oc4C)c3)oc2C)nc(C)n1 11882157 YHAWRMFRUSGJEC-UHFFFAOYSA-N 459.506 4.449 0 1 JIAF CCN(CC)C1=NS(=O)(=O)C([C@H]2CC(c3ccc(Cl)cc3)=NO2)=C1c1ccc(OC)cc1 13648859 HNDPZAXRWOKODC-HXUWFJFHSA-N 473.982 4.337 0 1 JIAF COC(=O)N1[C@H]2CC(=O)O[C@@H]3c4cc5c(cc4[C@]1(C)[C@@]3(Br)c1ccccc12)OCO5 13817861 MCAFIJCEWHNKTQ-SFPRVHAESA-N 472.291 4.046 0 1 JIAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1)c1cccnc1 25200256 VTZSMXMANSLPEN-DENIHFKCSA-N 494.473 4.123 0 1 JIAF biogenic O=C(NC1CC1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951756 NCJGUXSHLPYQDR-UHFFFAOYSA-N 466.444 4.160 0 1 JIAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCCN 35033589 GEUDZGLBYPOUTN-SANMLTNESA-N 490.733 4.175 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)CC12Cc1cccc3cccc(c13)C2 40843528 JUSAGKPELJWUBY-NFXXYORJSA-N 493.603 4.074 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NC(=O)OC)C4)nc3cc2Cl)CC1 40874991 CDOAKUQOANRBJU-SPLOXXLWSA-N 452.024 4.118 0 1 JIAF COc1ccc(Nc2nccc(N3CC[C@H](NC(=O)[C@@H](C)c4ccc(Cl)cc4)C3)n2)cc1 45187533 AWHUSUBHSSDULE-JXFKEZNVSA-N 451.958 4.381 0 1 JIAF CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)c2cccc(C)c2)s1 49882032 UHDCZDBLVWFYMA-RQZHXJHFSA-N 481.585 4.452 0 1 JIAF FC(F)(F)c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 62225084 QYKAETBOAVOBMF-QHCPKHFHSA-N 470.543 4.390 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OC[C@H]2CCCN2C)co1 82071800 VRIZUMUENWJZTC-QPPBQGQZSA-N 493.629 4.319 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H]1CO 95877901 PYKGCKSOYKTFLK-OPXMRZJTSA-N 470.541 4.194 0 1 JIAF O=C(NC1=C[C@H]2NC=C[C@@H]2C=C1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 101034884 RRARHMKLTRDVMS-ROURDUCTSA-N 464.629 4.494 0 1 JIAF O=C(Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)[C@@H]1CC1(F)F 116253934 MUNNPAHCNFFASH-AFMDSPMNSA-N 474.467 4.006 0 1 JIAF CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(-c2cccc(OC)c2)nn1)C(F)(F)F 169309340 BJEGPLFBMSYLBM-QFIPXVFZSA-N 475.423 4.090 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cnn(C4CC4)c3C(F)(F)F)c2)c2cncnc21 169707865 XPTNTAVJAXDPRS-UHFFFAOYSA-N 497.481 4.370 0 1 JIAF Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3oc(C(=O)NCCN4CCCC4)cc3c2)n1 203003575 GSGAATZJRHBUDW-UHFFFAOYSA-N 486.580 4.445 0 1 JIAF O=C(N[C@@H]1C[C@H](c2ccccc2)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21 205788058 AWNPJVVXALCZPP-VNOSDSGASA-N 487.563 4.061 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299876561 FXHPYCWARSRSTE-OLLUBJOZSA-N 495.982 4.357 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 299885665 VUUVCKCVFLNATR-VEYUFSJPSA-N 480.605 4.298 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)c(F)c(F)c4[nH]3)CC2)cc1 586954816 JBWSVIWBAVXSJR-UHFFFAOYSA-N 470.339 4.480 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587140366 DUBJJOQVZMSQDG-JOCHJYFZSA-N 494.036 4.173 0 1 JIAF Brc1cc2nc(-c3nccnc3I)[nH]c2cc1Br 587186708 PREVTDIEYMIUDK-UHFFFAOYSA-N 479.901 4.150 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCO3)OCc1ccccc1 587205122 XVBPXCFMLAILHL-JOCHJYFZSA-N 487.512 4.435 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348435 WTIQQZVCEXPWKK-HEKZAOSPSA-N 485.508 4.059 0 1 JIAF O=Cc1ccc(OCCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 587566256 COHWIPUNUAHRQG-UHFFFAOYSA-N 455.923 4.451 0 1 JIAF COC(=O)c1noc(C)c1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585325 DFUBQKJAEXUXEY-RLWLMLJZSA-N 457.438 4.381 0 1 JIAF COc1ccc(Br)cc1[C@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587676487 DUUJHVSZAISBGR-YYSFKGJASA-N 473.136 4.222 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)N1 587735877 RGPRVIDJZKVJPE-FIKIJFGZSA-N 493.377 4.245 0 1 JIAF COc1cc(OC)cc([C@]2(c3ccc(C)nc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962765893 OAUKUQUDDYNLIA-VWNXMTODSA-N 456.464 4.345 0 1 JIAF COc1cc(C(=O)N2CC3(CC3)NC(=O)[C@H]2C)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772590149 VFUKEOZULNERKN-ACJLOTCBSA-N 486.931 4.106 0 1 JIAF CCCCOCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2 1857764262 WTQIWDMDPOUHSF-FDDCHVKYSA-N 496.566 4.179 0 1 JIAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCC[C@H]3c2ccc(C(F)(F)F)cc2)ncn1 1911581003 ZDWOQGBIAXVXGV-TWWGPRNNSA-N 483.542 4.070 0 1 JIAF CO[C@@H]1C[C@H](O[C@@H]2CC[C@@]3(C)[C@H]4C[C@@H]5CO[C@@]6(C)O[C@@]7(CC[C@H]6[C@@H]57)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@@H]1N 2356540420 WWFKELYBJISZRC-MJDQQKLYSA-N 475.670 4.243 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356546345 INKQVUHOCANUCA-BVZJGWBESA-N 490.725 4.484 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)c1 769734 SHPMBNCWYCHDHA-BDYUSTAISA-N 473.573 4.221 0 1 JIAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccccc2F)c1 790313 MAYCGXQFYCCYSD-WIOPSUGQSA-N 498.595 4.339 0 1 JIAF O=C(O)CCc1cc(Cc2cccnc2)cc2c1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 6011050 SDULRISASIOYQB-QFIPXVFZSA-N 485.005 4.179 0 1 JIAF C[C@]1(N)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2C(F)(F)F)C1 27524568 DIUIIYJAORFFGZ-NRFANRHFSA-N 485.384 4.053 0 1 JIAF O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)O 40864457 RBZBSPQWOCZFEJ-MRXNPFEDSA-N 454.359 4.212 0 1 JIAF Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(C(=O)N(CC(C)C)CC(C)C)c1 66079648 UCFKGQMFQFFVQN-UHFFFAOYSA-N 483.016 4.308 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(NC(C)=O)cc2)cs1 82195052 SMIRFIILKRIYLN-AGHHOFFYSA-N 458.628 4.041 0 1 JIAF NC(=O)[C@@H](CC1CC1)N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 95557204 LSRTZFPUIYNKIE-GOSISDBHSA-N 460.905 4.204 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(C(=O)c2ccccc2)CC1 95865547 SWZMFCRECUHGPQ-XMMPIXPASA-N 487.600 4.026 0 1 JIAF CCc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1 96283994 WUKHDLMVEFYYHY-AREMUKBSSA-N 467.617 4.255 0 1 JIAF CCCCC/C=C\C=C\C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 101732135 PDJLXCBLDTYKBP-URYFMOAVSA-N 498.660 4.059 0 1 JIAF CSc1ncc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)n1Nc1ccccc1 103212382 LBVABUGTNLLSAW-IBGZPJMESA-N 468.970 4.400 0 1 JIAF CC(=O)N1CCN(Cc2ccc(NC(=O)c3cc4c(C)nn(C5CCCCC5)c4s3)cn2)CC1 114714157 IVSIAMGLEUFEKB-UHFFFAOYSA-N 480.638 4.223 0 1 JIAF CC[C@H]1CC[C@@H](C)N(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)C1 138736370 SWJQCCKUNZCLBV-AABGKKOBSA-N 491.636 4.433 0 1 JIAF CCc1cc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3[nH]c(NC(=O)OC)nc3c2)ccc1F 143061659 BUZYXAUORZKOKH-VWLOTQADSA-N 460.465 4.297 0 1 JIAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cc[nH]n5)cc4)c3)cc2C1 167969559 FBSCUSKJRVLCRZ-UHFFFAOYSA-N 465.557 4.247 0 1 JIAF CCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2OC)N(c2ccccc2)O[C@@]12C(=O)Nc1ccc(F)cc12 169327924 FYLMOHNTKMGJAV-QHWMMSMNSA-N 492.503 4.363 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3ncc(C)s3)cc1[C@@]21N=C(N)N(CC(F)(F)F)C1=O 169700435 OUJTWSTUVLKMJE-WWRGRJRASA-N 478.540 4.165 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)Cc1ccccc1)CC2 199071092 DXIVMVWXTZXTIK-NRFANRHFSA-N 475.541 4.094 0 1 JIAF C[C@]1(c2ccccc2)CN(c2cccc3cc(S(=O)(=O)Nc4ncns4)ccc23)CCO1 206121284 UIHBPMLKWAVTGJ-HSZRJFAPSA-N 466.588 4.244 0 1 JIAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4ccoc4)n3)ccc1-2 209703563 XEMNZWDCBGJNGG-JOCHJYFZSA-N 471.513 4.258 0 1 JIAF CC1CCN(C(=O)[C@H](CCc2ccccc2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 219291708 LRIXCDZHMGDDCY-FQEVSTJZSA-N 484.449 4.114 0 1 JIAF O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1F 221954990 NOPCZMDLBKYCCI-UHFFFAOYSA-N 493.587 4.016 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(Br)cc3)cc2[nH]1 224841304 JVCUGVRYYKYOIK-QHCPKHFHSA-N 493.317 4.358 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 299845161 DNFJSIPZGYBGON-ACDWFSCHSA-N 468.546 4.364 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299887873 ZOOZJLPASNQOBP-ILZDJORESA-N 464.324 4.009 0 1 JIAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)c1 586935035 DHRDBIRBSHJNLQ-UHFFFAOYSA-N 451.268 4.026 0 1 JIAF Cc1cc(Cl)cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12 586943800 LGDDQSWZCFENQB-UHFFFAOYSA-N 481.405 4.136 0 1 JIAF Cc1cc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1F 586944084 PVKVTNMUPFGTSQ-FQEVSTJZSA-N 483.613 4.378 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586945272 FHHHEFUNRBITDM-LBPRGKRZSA-N 490.454 4.045 0 1 JIAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586960374 BMVHJDZAHBDBKT-YFKPBYRVSA-N 450.240 4.155 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4c1c(O)c1ccccc1c4O)[C@@H](C2)C3=O 587448211 APYAHBQOODNUAD-VKGTZQKMSA-N 450.446 4.495 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)C[C@H]1C(=O)OCC)CC2=O 587474954 IOJHVVDNZGYZHN-IDISGSTGSA-N 481.545 4.271 0 1 JIAF COC(=O)[C@@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538827 GURDOJXMTTVJRY-AVRDEDQJSA-N 455.260 4.185 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C\C(=O)n1nc(-c3ccc(F)cc3)c3ccccc3c1=O)N2 587661335 OBBGSIKGFQEOGA-WOJGMQOQSA-N 460.490 4.218 0 1 JIAF O=C(O)c1cccc2c1CCN[C@@]21C2=C(N=C3SCC(=O)N3[C@H]2c2ccccc2F)c2ccccc21 963125279 SPKZUTRNYHOELB-LSYYVWMOSA-N 497.551 4.324 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(c1ccnc(Cl)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963817345 LZXXFARNRQGMKK-SANMLTNESA-N 490.947 4.160 0 1 JIAF Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(F)c3)n3c2CCO[C@H](C)C3)cc(CO)n1 1772609043 XKILINGCMGYXHP-CYBMUJFWSA-N 451.420 4.412 0 1 JIAF CN[C@@H](C)C(=O)Nc1cc(-c2ncnc3cccc(Cl)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772609749 GPLUFFCHRLQSIM-LBPRGKRZSA-N 496.358 4.192 0 1 JIAF CCc1cnc(N2CCC(COc3ccc(-c4ccc(C(=O)N(C)OC)cc4)nc3)CC2)nc1 1772628478 LTGCYWZJTLQOES-UHFFFAOYSA-N 461.566 4.030 0 1 JIAF COc1ccc(Oc2ccc([C@@H](c3ccccc3)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857544013 VAWGSGPLXOQOIG-HSZRJFAPSA-N 479.544 4.223 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](N4CCC(C)(C)CC4)C3)cc2c1 1857570199 QHTLZPGMZMXVNQ-RUZDIDTESA-N 474.605 4.109 0 1 JIAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1CCc2[nH]c3cc(C(=O)NCCO)ccc3c2C1 1857596326 NAIXZCFFXGSLPB-CYBMUJFWSA-N 494.901 4.241 0 1 JIAF COc1cc(NC(=O)N2CCc3nc(Nc4cc(C)cc(C)c4)ncc3C2)cc(OC)c1OC 1857602721 MYFDBQCHYCOTKS-UHFFFAOYSA-N 463.538 4.453 0 1 JIAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)NC1CCCCCCC1 1857631493 YTKBXVYHQPZOEE-NBAFEDJBSA-N 456.586 4.498 0 1 JIAF C[C@H](CCC(=O)NCc1ccco1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356620368 OWWWDLMFDAWDJU-RQXNTYPOSA-N 487.681 4.274 0 1 JIAF CC1=C(C)[C@H](O)[C@H]2C=CC[C@@H](C)CC(=O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]13 2356689643 RMKCVIBEARVAGQ-UEDMXANZSA-N 474.601 4.043 0 1 JIAF Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc(C(F)(F)F)c2)cn1 13682549 WPICTYOBBKBTIB-UHFFFAOYSA-N 486.454 4.317 0 3 JIAF CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1 102908778 UKXOKDRWNZAJTA-IFOBJOEFSA-N 472.651 4.433 0 3 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccccc1F 791109 CECCOMUTRIHTIH-AZGAKELHSA-N 496.623 4.302 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1 13833936 DVCRZEAXIZYEGO-QZTJIDSGSA-N 484.421 4.491 0 1 JIAF CCCCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1 14945155 CCGBGVNOJXOFAR-UHFFFAOYSA-N 482.610 4.454 0 1 JIAF CCc1nnc(NC(=O)c2ccc(CN3C(=O)C(C)=C(c4ccc(C)c(C)c4)S3(=O)=O)cc2)s1 20597892 GOATWTAOMWBTAA-UHFFFAOYSA-N 496.614 4.073 0 1 JIAF COc1ccc(-c2cc3c(OC)cc(OC)cc3n(CC(=O)OCc3ccccc3)c2=O)cc1 26574649 RPVDOUORCPXFHC-UHFFFAOYSA-N 459.498 4.438 0 1 JIAF CN(C)C(=O)O[C@@H]1C(=O)N(C)c2ccc(Cl)cc2[C@@]2(c3ccccc3)N1C2(Cl)Cl 31851211 KKJMOKLDOLBGQK-HUKSEONBSA-N 454.741 4.031 0 1 JIAF CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 40935293 WKZSYTYBAIJRJA-UHFFFAOYSA-N 455.604 4.170 0 1 JIAF O=S(=O)(Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 40956052 CGABCYQENPATFM-IBGZPJMESA-N 495.428 4.366 0 1 JIAF Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1 45254361 WWYFNHKUOJLBQO-UHFFFAOYSA-N 455.946 4.096 0 1 JIAF O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccn[nH]2)cc1F 95580922 ACDNEEDQMVRCLJ-UHFFFAOYSA-N 469.882 4.453 0 1 JIAF CCc1[nH]c2nc(Sc3ccc4ccc(C(=O)O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl 95586768 TWWFTCUHAFSKLR-GFCCVEGCSA-N 468.970 4.109 0 1 JIAF CCNC(=O)OCc1c(COC(=O)NC(C)C)c2n(c1C)Cc1c(c3ccccc3n1C)C2 95589171 ULUHVZXZEAWYAT-UHFFFAOYSA-N 452.555 4.121 0 1 JIAF COC(=O)N1[C@H]2CC(=O)O[C@@H]3c4cc5c(cc4[C@@]1(C)[C@@]3(Br)c1ccccc12)OCO5 102807440 MCAFIJCEWHNKTQ-YWASFDNLSA-N 472.291 4.046 0 1 JIAF Cc1nc2c(CCCOCc3ccccc3)c(Cn3ccnc3-c3ncccc3F)ncn2n1 138453706 QEWKYEIJIPNJHO-UHFFFAOYSA-N 457.513 4.028 0 1 JIAF N[C@@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cccnc5)c4)c3)sc2C1 167954646 VFZIDZSREGOVFF-JOCHJYFZSA-N 483.597 4.203 0 1 JIAF CC(C)(Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1 202050273 WAGKTJSLNCUXJM-UHFFFAOYSA-N 475.456 4.190 0 1 JIAF CN(C)C/C=C/C(=O)N1CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 221277385 LADWQDZVNLVSLW-HWKANZROSA-N 455.921 4.399 0 1 JIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@@H](CNc4ccccc4Cl)[C@H](CC[C@@H]21)[C@H]3O 299832244 TUKRXTYVLQWAQV-PRVUKUEYSA-N 460.014 4.101 0 1 JIAF CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC 299858444 RRIXRLDWKRILNJ-UHFFFAOYSA-N 482.577 4.328 0 1 JIAF Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccncn2)n1 299871393 YJIJNQXINBEVOP-UHFFFAOYSA-N 472.574 4.482 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 299884911 URDCRUHPLLSNRI-KUWBRRTOSA-N 452.913 4.291 0 1 JIAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc4c(c3[nH]2)CCCC4)cc1 586932106 AHIVOWSZLZYGEI-UHFFFAOYSA-N 488.569 4.186 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2c3c(nc4cccc5c4c3-c3ccccc3C5=O)CC[C@@H]2CN1C(=O)OC 587106817 NEDMUQQRCLPYTR-MPHOGZCYSA-N 470.525 4.496 0 1 JIAF O=C1COc2cc3nc(-c4cc(-c5ccccc5)nc5cc(C(F)(F)F)nn45)[nH]c3cc2N1 587120585 PRTPHWSZXDZYIW-UHFFFAOYSA-N 450.380 4.289 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4cccc(OCC(F)F)n4)nc3c2)cc1 587129416 JQKJTFIKTHXYDA-UHFFFAOYSA-N 460.462 4.078 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc6nc(C)ccc6c5[nH]4)nc3n2)cn1 587130887 QLLXTIHEBDYQSL-UHFFFAOYSA-N 473.491 4.463 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2c1 587224147 FMJGHWVUJGRIGU-LJQANCHMSA-N 450.605 4.349 0 1 JIAF O=C(O)c1cc2c(cc1C(=O)O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587530433 UVKCYMHQQHHETB-MUUNZHRXSA-N 468.461 4.415 0 1 JIAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3ccc(I)cc3)c2c1 587650166 GMGBGAPYWJIKSJ-UHFFFAOYSA-N 493.244 4.426 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4n[nH]cc4c3)c(=O)c3ccccc23)c(O)c1 587668088 ZHMREUNMCIWPPA-UHFFFAOYSA-N 453.502 4.180 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)C[C@H](c3ccccc3)[C@@H]2n2cncn2)N1 587762346 XPZPILOCYQYWMG-VLCIQMGPSA-N 469.358 4.297 0 1 JIAF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccc(Br)cc1)c1ccccn1 653890218 CUCMKHWDCUIHOE-QFIPXVFZSA-N 489.377 4.464 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@](c1ncc[nH]1)(c1cccs1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628101 MHFGMNMNRCOURX-UUOWRZLLSA-N 467.547 4.212 0 1 JIAF COc1c2c(cc3occc13)OC(C)=C[C@]21N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962633896 JKYGHYFBDNEFGQ-OPAMFIHVSA-N 461.392 4.479 0 1 JIAF CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)c1[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962908085 KFLPNRDBBURDAI-MHECFPHRSA-N 471.916 4.012 0 1 JIAF COc1cc(C=O)ccc1OC[C@@]1(c2ccccc2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21 962909430 MHNQNPPYHLOVCW-SQJMNOBHSA-N 469.896 4.222 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962958941 QRIYQZHRUDIMNK-DEOSSOPVSA-N 461.480 4.307 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@@H]3c4cccc(Br)c4CCN3C)cn2)CC1 963290389 VESAMIIYVPKYOO-JOCHJYFZSA-N 458.400 4.201 0 1 JIAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2ncc3ccccc3n2)n1 1772643851 AUIVGJBMEPRHDB-QGZVFWFLSA-N 491.555 4.347 0 1 JIAF O=C(Nc1nc2ccc(C3=NCCN3)cc2s1)c1sc2cc(C3=NCCN3)ccc2c1Cl 1857536344 INWMQLYDDCRWIB-UHFFFAOYSA-N 481.006 4.116 0 1 JIAF COc1ccc2c(=O)n(C)c(SCc3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)nc2c1 1857586149 YMSRIQCGHROGQV-SDNWHVSQSA-N 472.570 4.469 0 1 JIAF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356631918 SPDZANQDOPSYIR-JERBZANMSA-N 490.725 4.484 0 1 JIAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@H](CC5=CN[C@H](N)C=C5)CC5(CCCC5)C4)(C[C@@](N)(CCO)[C@H]31)O2 2356811917 BRFXUMZGAADQNJ-CEOAPHEQSA-N 469.714 4.499 0 1 JIAF COc1ccccc1-c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)n(C)n1 2356822538 FWQNKMVPHSLMSP-CZTZKLFOSA-N 452.599 4.332 0 1 JIAF CCC(CC)c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccc(CO)o2)nc(-c2ccncc2)n1 2356826730 HJRMWQCCUBHPAX-SGIRGMQISA-N 475.637 4.495 0 1 JIAF CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)cc1 3991714 KFJNQHUVTVCSPY-ZAFHEYGESA-N 483.612 4.094 0 1 JIAF in-vivo CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 4051284 KUBPSBWPEJNMGO-SSPYTLHUSA-N 479.577 4.303 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4051648 BOKSVNLDZXKAFS-KWOQKUFVSA-N 452.913 4.291 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2)cc1 4054270 MBAOUKLRXUWSLR-ISKFKSNPSA-N 455.986 4.433 0 1 JIAF COc1ccc(OC)c(NC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccs2)c1 4760195 RJDWBSPZWWNARL-GOTSBHOMSA-N 482.558 4.332 0 1 JIAF CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3 6013367 YYVOCPXSWUYWAL-OAHLLOKOSA-N 459.951 4.454 0 1 JIAF Cn1c(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)nc2ccccc21 8913675 CBPTWASBVLRGAW-UHFFFAOYSA-N 493.571 4.041 0 1 JIAF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2noc(C)c2Cl)c(C)c1CO 13801692 AZCKBKXINSCRTE-UHFFFAOYSA-N 469.972 4.169 0 1 JIAF N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccc(F)c(Cl)c4)c3O)nc2c1 14956955 APQDQWINBMDYJM-CQSZACIVSA-N 496.882 4.322 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccc(OC[C@@H](O)CNC(C)(C)C)cc1 27715520 NJYORZPIWUJWLN-FDOVGEGWSA-N 474.598 4.016 0 1 JIAF CC(C)(Oc1ccc(S(C)(=O)=O)cc1)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27759272 XBKOWOLBIDWMHF-NWCMJKHSSA-N 489.590 4.184 0 1 JIAF CC(C)CCNC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1 28641060 PREAOEAUKRHODQ-UHFFFAOYSA-N 473.529 4.179 0 1 JIAF CC(C)S(=O)(=O)c1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O 29132791 RQBAOGFNBSYIMT-DEOSSOPVSA-N 467.587 4.100 0 1 JIAF O=S(=O)(c1ccc2ncccc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 36382079 YOYUVLVINHYDHF-UHFFFAOYSA-N 487.610 4.417 0 1 JIAF CCC[C@H](N[C@@H]1CCc2cc(F)ccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 71418550 BISRUWVRRYLPDL-PKTZIBPZSA-N 455.622 4.107 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1ccc(F)cc1)C2 72124721 TXILJKJKOYLCFT-ZUEVXXBESA-N 466.460 4.197 0 1 JIAF CCCN(CCC)c1cc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2cc1NC(C)=O 72170701 LWXYBNRPPFNKFS-MGBGTMOVSA-N 471.627 4.476 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCN)co2)cc1 82069064 NBTOBGWLOIOMPS-QHCPKHFHSA-N 479.577 4.144 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072972 RWUYIPRKZASOHJ-DEOSSOPVSA-N 474.630 4.196 0 1 JIAF CCCCOC(=O)COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074552 PCRZBHRDLCNUGX-NRFANRHFSA-N 496.585 4.012 0 1 JIAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 82213922 HAFNSQYPNBULPS-JAMKYWPSSA-N 494.632 4.040 0 1 JIAF COc1cc2c3c(c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3N(C(=O)C(F)(F)F)C=C2 84758742 YPVLNJZJIUIKHX-ZDUSSCGKSA-N 465.424 4.456 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2cccc(F)c2C(=O)N1CCc1ccccn1 95553736 KQCXJCSQTNKAHQ-NRFANRHFSA-N 473.426 4.175 0 1 JIAF COc1cc(C(=O)N(CCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)cc(OC)c1C 114433706 FDORZHLISAVKJL-UHFFFAOYSA-N 463.530 4.361 0 1 JIAF C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2N)cc1 169329261 IGIOAOQRIMVBJW-UHFFFAOYSA-P 491.599 4.393 0 1 JIAF O=C1CC[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1 169707105 IZHVQMJJWBTMAW-AWEZNQCLSA-N 462.403 4.042 0 1 JIAF CC1=NC(=O)N[C@H](c2ccc(F)c(F)c2)[C@@H]1C(=O)NCCCN1CCC(c2ccc(F)cc2)CC1 169716451 FQRMDJCQCDRSLJ-DNQXCXABSA-N 486.538 4.331 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]23C)C1 257421775 FYYIHVSEGVWNCF-RIUAIRRNSA-N 458.639 4.158 0 1 JIAF endogenous,in-man C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)/C=C/SC)[C@@H](C)[C@]21C 257590400 WAJCGTCCWFRXDF-BIIWSFHISA-N 478.607 4.325 0 1 JIAF endogenous,in-man C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 261125165 KCGMIQQXZFFRLL-PNGYXXDVSA-N 491.669 4.467 0 1 JIAF C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@@H]1OCC3=C4CC(C)(C)C[C@H]4[C@@H](C)[C@H](O)C[C@@]31O)c1ccc(O)nc1C2 299828909 SJYVGYLWIJIYHJ-VDDXKZRQSA-N 492.660 4.262 0 1 JIAF CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CCN)c2)ncc1Cl 299839665 SXWCURZBDVOHEJ-UHFFFAOYSA-N 489.001 4.087 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 299875052 CKHJJTBCXOHINQ-DQBQJSECSA-N 468.638 4.334 0 1 JIAF CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccoc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 473135269 NNCXIZTWNQJHHE-KTNFDRHGSA-N 477.601 4.333 0 1 JIAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586910228 HJUNYVQYEJSSDF-WIOPSUGQSA-N 461.610 4.235 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc(Cl)ncc3[nH]2)CC1 586925518 FSWDAJICGDHOPU-UHFFFAOYSA-N 476.986 4.452 0 1 JIAF COC(=O)[C@H]1c2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C[C@H]1C(=O)OCc1ccccc1 586992735 SSTFQSGYKBRIHE-WZONZLPQSA-N 479.488 4.324 0 1 JIAF COc1cc(-c2nc3ccnc(O)c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996653 XJOIDSSKHHGFAO-UHFFFAOYSA-N 469.295 4.119 0 1 JIAF CCCn1cnc2c1c(=O)n(CCCc1c(C)nc3cccc4c3c1-c1ccccc1C4=O)c(=O)n2C 587105130 PKUBVEDCAFZWSK-UHFFFAOYSA-N 493.567 4.008 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cn4cc(-c5ccc(F)cc5)cn4)[nH]c3c2)cc1 587165562 ZQSBUWDIKAFAJE-UHFFFAOYSA-N 477.521 4.423 0 1 JIAF COC(=O)c1ccnc2[nH]c(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)nc12 587237725 NQDCNTMWEXDMTL-UHFFFAOYSA-N 498.539 4.289 0 1 JIAF O=C(O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587338169 CROHIGDKLLMDME-QHCPKHFHSA-N 475.472 4.263 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)[C@@H]1c1ccc(F)cc1 587339422 VYNSWJCFDRXICL-GGAORHGYSA-N 460.429 4.241 0 1 JIAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350575 ZYUSPNFIYCXRTM-SQJMNOBHSA-N 487.524 4.259 0 1 JIAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1c(C)nn(-c4cccc(C(F)(F)F)c4)c1C)[C@@H](C2)C3=O 587423666 USUKSTXWFIVFOQ-SBUREZEXSA-N 472.419 4.244 0 1 JIAF COc1cc2c3c(c1)O[C@]1(C(I)=COc4ccc(F)cc41)[C@@H](C2)C3=O 587427704 KVHRCPFZVVPCRT-DJJJIMSYSA-N 450.203 4.146 0 1 JIAF CC(=O)CC(=O)N(C(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C 587573161 RUNUBEVDYMBJTO-LEAFIULHSA-N 487.508 4.350 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c(O)c1 587666139 ATZOMPBFODAAMX-UHFFFAOYSA-N 471.513 4.227 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800676 YEQFYOZNINETKM-PSMUNZOPSA-N 464.331 4.126 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(O)cc1C(=O)c1ccc(O)cc12 587835819 YKHBNPDZVSGLET-BSNNYGBQSA-N 454.295 4.370 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cn1 587872630 PAIREOHHPDODNN-CALCHBBNSA-N 458.559 4.139 0 1 JIAF Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl 653864151 NVESEOKYLHXNPU-UHFFFAOYSA-N 474.920 4.038 0 1 JIAF CN1CCN(CCCN2CC3[C@H](c4ccccc4)CC(N(C)C)(C[C@H]3c3ccccc3)C2)CC1 653873508 SCVCWMQNRRGOPX-HZVHRBLSSA-N 460.710 4.218 0 1 JIAF CCOC(=O)[C@]1(c2cc(Cl)ccc2Cl)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979421 SHVMAGNAQDGXQF-IFXJQAMLSA-N 464.679 4.331 0 1 JIAF COc1cc2c(cc1OC)[C@@H]1C[C@]3(CC(=O)N1CC2)c1ccsc1CCN3Cc1cccnc1 962999430 RMWVJOMJCXJMTQ-CUNXSJBXSA-N 475.614 4.334 0 1 JIAF Cn1cc([C@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1C=O 963172734 DEJWROFQQKQFCW-IRLDBZIGSA-N 462.855 4.401 0 1 JIAF Cc1c([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(C)n(C(C)C)c1C 963663405 AIEYDPVKHCSYIJ-KLJDGLGGSA-N 489.616 4.197 0 1 JIAF Cc1nc(O)nc(S)c1[C@]1(C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963913197 ASUBHYIRIFTVQB-QHCPKHFHSA-N 498.012 4.185 0 1 JIAF Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)ccc3ncc21 1772629546 YXJGKECEJNCEIH-QFIPXVFZSA-N 487.604 4.166 0 1 JIAF Cc1oncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)c1 1772649334 HIXBPFSMWTVZQZ-JOCHJYFZSA-N 450.445 4.036 0 1 JIAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1[C@@H](CO)c1cccc(Cl)c1 1857534094 FCSCVQBKOUVVOJ-QHCPKHFHSA-N 464.953 4.077 0 1 JIAF O=C1c2ccccc2C(=O)N1CCCCN1CCC(n2c(O)nc3cc(Cl)ccc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c2ccc(Cl)cc2)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61905819 DEDWMYANLZVBDF-FQEVSTJZSA-N 489.808 4.076 0 3 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCc1ccccc1N 767779 QOXDKAGWJIEZPP-JTHBVZDNSA-N 480.362 4.448 0 1 JIAF CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(C(C)=O)c3)c(F)c2)C(=O)O1 3992357 MXXHGLMGXJHZBT-YYRDAMDZSA-N 475.314 4.383 0 1 JIAF O=C(Nc1cccc(N2CCC(NCc3cnn(-c4cccc(F)c4)c3)CC2)c1)c1ccncc1 12023022 SBGVKTTYVVUMEJ-UHFFFAOYSA-N 470.552 4.417 0 1 JIAF CC(C)(O)c1ccc([C@H](Cc2ccc[n+]([O-])c2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1 13521163 MUJXHYBPLVXRLY-HXUWFJFHSA-N 456.489 4.460 0 1 JIAF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)N(C)C)c1 13560315 WFDBGHXNTZAHTC-UHFFFAOYSA-N 496.998 4.070 0 1 JIAF CN(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21 13641309 ICEBRCWBWLQGOX-UHFFFAOYSA-N 494.527 4.275 0 1 JIAF CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)c3c(ncn3CC)n2)nc1C 28354915 YZDFSMNCHWAREF-UHFFFAOYSA-N 497.581 4.161 0 1 JIAF CCCCc1cc(=O)oc2cc(OCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)ccc12 33367628 PYKPWMUPWXHSML-OAQYLSRUSA-N 469.559 4.017 0 1 JIAF biogenic CCN(CC)C(=O)[C@H]1CCCN(CCCCCCCCN2CCC[C@H](C(=O)N(CC)CC)C2)C1 40374930 CVTVQQRVLQIZPT-UIOOFZCWSA-N 478.766 4.488 0 1 JIAF COc1ccccc1C(=O)N[C@@H]1N=C(c2ccc(C(F)(F)F)cc2)c2ccccc2NC1=O 40556776 LZMHWKPGWLGAHG-NRFANRHFSA-N 453.420 4.260 0 1 JIAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21 43194096 BPPQBAPLPIUPNT-UHFFFAOYSA-N 451.517 4.343 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3cccn3)c2)n1 58506586 DSTQFFMNHFGHGO-UHFFFAOYSA-N 471.565 4.327 0 1 JIAF CS(=O)(=O)c1ccc(C2=NN(C(N)=S)[C@H](c3cccc(OCc4ccccc4)c3)C2)cc1 66252540 IUHZXOSZCGGWQV-QHCPKHFHSA-N 465.600 4.064 0 1 JIAF CCNc1nc(NCCCCNC(=O)CCc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 82119845 JFWKBRGAUYMHLQ-UHFFFAOYSA-N 469.561 4.159 0 1 JIAF CCCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(-c2ccccc2)cc1 82159026 KUYSHOTXYIWMIA-UHFFFAOYSA-N 457.578 4.009 0 1 JIAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C 95688846 XAICKZHKLVEFIU-AXHZCLLHSA-N 496.608 4.073 0 1 JIAF CCCNC(=O)N1CC2(CCN(Cc3cccc(F)c3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95865355 QYDFIBDVYZDDMK-XMMPIXPASA-N 494.611 4.318 0 1 JIAF COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C5=CCCCC5)cc4)[C@H]3C2)cc1 95873151 SJZVXDQMGWFXCK-JCYYIGJDSA-N 496.673 4.266 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(CC5CCOCC5)C[C@@H]34)cc2)cc1 95875088 FGZZTGXCUNFRPX-HZFUHODCSA-N 450.623 4.013 0 1 JIAF COc1cc(Nc2ncc(Cl)c(-c3cccc(NC(C)=O)c3)n2)ccc1N1CCN(C)CC1 96272939 LCGPOGPEUQTXLK-UHFFFAOYSA-N 466.973 4.259 0 1 JIAF COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@]12C=C[C@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2 101256455 ZRGVFUGLXNQEIK-BYNCPHGUSA-N 456.586 4.122 0 1 JIAF CNc1ccc(-c2nc(=O)n(CC[C@@H]3CCCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131422 MVKIBLGTARYSKO-IBGZPJMESA-N 485.548 4.001 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-n2cccc2)cc1 116880544 HIUMOAWWYUAXFP-GUOBSTCESA-N 499.659 4.308 0 1 JIAF COCCc1nnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)s1 139671391 LOGILNXSZVJESJ-UHFFFAOYSA-N 476.484 4.393 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccccc12 169297280 IQVIPHARSHGADA-TXQOIQMMSA-N 472.516 4.145 0 1 JIAF CC(C)Oc1ccc(Nc2nc(=O)n(C(F)F)c(=O)n2Cc2ccc(Cl)cc2)cc1F 200523468 UKOOLOVTENGDOT-UHFFFAOYSA-N 454.836 4.172 0 1 JIAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2Cl)no1 221667602 HJSGEOWEKHAQKS-XIZWVBILSA-N 482.299 4.457 0 1 JIAF Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s3)c2)c1 473145868 BPWHZPFCTAZPMO-UHFFFAOYSA-N 475.498 4.164 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cccc(O)c5[nH]4)c3c2)cc1 586952598 JBXBCHAWYUDCMV-UHFFFAOYSA-N 476.514 4.389 0 1 JIAF CCOC(=O)[C@@H]1C(=O)C[C@@H](C(=O)OCC)c2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587099287 XYHORFLBAMUKBF-DYESRHJHSA-N 457.482 4.021 0 1 JIAF Cc1cc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587124940 NSJRNUWOHWMETM-UHFFFAOYSA-N 487.403 4.093 0 1 JIAF Oc1nc(O)c(I)c(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)n1 587183596 ZDIPUKMWUITDBW-UHFFFAOYSA-N 462.272 4.187 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587229379 AOMYAOQKMWZJGN-NEPJUHHUSA-N 464.282 4.260 0 1 JIAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1 587229464 AWZRRPYHPVEPLT-UHFFFAOYSA-N 468.863 4.183 0 1 JIAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369375 GRXAYCSQPAGMNR-UPVQGACJSA-N 455.507 4.070 0 1 JIAF COc1cc2c3c(c1)O[C@](CCCCC1OCCO1)([C@H](C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587433016 OLQJVUYBSRHBIJ-NNSISHGFSA-N 461.555 4.028 0 1 JIAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CCC3=Cc4nc5nc(O)nc(O)c5cc4C[C@]3(C)[C@@H]21 587560737 FGIOXORVGPOGHH-ZKAFROBISA-N 491.588 4.365 0 1 JIAF CCO[C@@H]1C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@]12CCCN(C(=O)C(F)(F)F)C2 587709199 JFVHCMSUHSTDAY-PBDPQADMSA-N 493.339 4.298 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(C(=O)O)n(C)c2)(c2ccccc2C(=O)O)N1 587757452 VQZYHFACEXNEMU-DAOPMYJZSA-N 487.325 4.149 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587770249 RWHLIEXBUAGJRN-LHSJRXKWSA-N 476.390 4.386 0 1 JIAF Cc1ccc([C@]2(C[C@@H](C)CC(=O)O)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962640610 PLFOCYUYKALVGS-ORHBMQHOSA-N 451.441 4.237 0 1 JIAF COCCOC(=O)C[C@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962676482 KWGGEKSPSYQSSA-XMMPIXPASA-N 495.494 4.216 0 1 JIAF COc1ccc([C@]2(c3ccco3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963176357 HOPPZGHVRABGDG-UZLBHIALSA-N 452.816 4.246 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(c4cccs4)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cc2[nH]1 963228961 PFXQQTQTYRYADB-LVXARBLLSA-N 499.552 4.242 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccc(F)cc21 963239075 ZPUAOFFOLIWWDN-RLWLMLJZSA-N 463.509 4.362 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c(N2C[C@H](C)O[C@@H](C)C2)nc2c(C)cccn2c1=O 963259825 UXBFDGOPUVXOQI-IZZGNVEXSA-N 460.622 4.363 0 1 JIAF Cc1c(O)ccc2c1[C@](c1ccc(F)cc1)(c1cccc(CN3CCSCC3)c1)N[C@H](C(=O)O)C2 963557555 XSDGOMBRPUVCPG-CUBQBAPOSA-N 492.616 4.279 0 1 JIAF Cc1cccc2c1[C@@](C)(c1cc(N3CCOCC3)ccc1N)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862909 JMYUTPFGDBYXDK-LYZGTLIUSA-N 495.620 4.314 0 1 JIAF Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 1772578409 MKZXZUWGJFBKLC-UHFFFAOYSA-N 492.329 4.320 0 1 JIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)on1 1772584064 IPBYIAIAZKELOY-RWSFTLGLSA-N 464.309 4.318 0 1 JIAF C[C@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@](C)(CO)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1ccccc1 2356312892 MTZSPNYAHBMZJD-SFZFIBNASA-N 494.632 4.496 0 1 JIAF CC(=O)[C@H]1CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356560193 UJEMSGXFGQSJQU-WRXBVRDQSA-N 496.644 4.060 0 1 JIAF CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC 36386489 DULNSGBHGQMKGM-IFOBJOEFSA-N 488.650 4.051 0 3 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61905649 KFILLRBVBMWWRE-XMMPIXPASA-N 476.545 4.122 0 3 JIAF Cc1ccc(Cn2cc(CN(C(C)(C)C)S(=O)(=O)c3ccccc3Br)nn2)cc1 96019957 DILMSWJICSTAMR-UHFFFAOYSA-N 477.428 4.387 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OC)cc1OC 4054118 HPSPSJNPJJPDMG-RSXGOPAZSA-N 460.530 4.163 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@H]3C3=CCOC3=O)[C@]12C 13375170 ANQXYDNAHFDKKH-PMNLLIFSSA-N 466.574 4.141 0 1 JIAF biogenic O=c1n(CCc2ccccc2)nc(CC2CC2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832712 CDKBFMTUCHYJMM-UHFFFAOYSA-N 477.572 4.135 0 1 JIAF CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4Cl)CC3)c(F)c2)C(=O)O1 28369177 ITSKHCKGXTXEPV-KRWDZBQOSA-N 462.978 4.020 0 1 JIAF COc1ccc([C@H]2/C=C/CN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 34961636 KJOMBQAUYNHBID-OQECSOMKSA-N 494.588 4.473 0 1 JIAF N=C(N)Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 43195724 NTBCKEBLAKIMOW-UHFFFAOYSA-N 471.392 4.455 0 1 JIAF Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccccc12 45244992 WJUKBFDMOLVPQJ-CMDGGOBGSA-N 474.630 4.483 0 1 JIAF C[C@@H](NC(=O)C1(NC(=O)c2cncs2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F 72111152 RZKNYHUPJRUAJI-CYBMUJFWSA-N 483.956 4.414 0 1 JIAF CC(C)c1ccc(S(=O)(=O)NC2CCN([C@H](c3cnccn3)c3ccc(F)cc3F)CC2)cc1 72185353 UBYSMSSXQXYCNA-VWLOTQADSA-N 486.588 4.411 0 1 JIAF CC(=O)NCCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccc(-c2ccccc2)cc1 82159737 ADIZUSPHVGDQGX-WOJBJXKFSA-N 471.605 4.159 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82212629 FYCBGWZUMIUHGS-BCFDLGQHSA-N 498.664 4.085 0 1 JIAF CC(C)(C)n1nnnc1[C@H](Nc1ccccc1)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1 96909684 JYLFAMSMCZCKBA-DHIUTWEWSA-N 453.550 4.484 0 1 JIAF C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O 114916392 STUHIEJGFYWXSJ-PPHZAIPVSA-N 461.562 4.407 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccccn2)n2c1COCC2)c1ccccc1 146141300 JGIMZDALVYRUHJ-FYYLOGMGSA-N 458.562 4.272 0 1 JIAF CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C1 167652947 RMUAAUBLTKCULK-LPHOPBHVSA-N 480.348 4.010 0 1 JIAF O=C(C[C@@H]1C/C=C\CCC(=O)N[C@H](C2CCCCC2)COC1=O)NCc1ccc(Cl)cc1 169294800 RTDDGSNRJAMSBI-NRRFMEMISA-N 461.002 4.311 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cn5c(C)nc6cnccc65)C4)cc23)ccn1 200830942 GOAVMIXRWWVVBJ-PIKZIKFNSA-N 495.587 4.090 0 1 JIAF CCc1nn(CCOC)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 220301714 OYMMHSBUFOLNEY-NRFANRHFSA-N 464.957 4.155 0 1 JIAF COc1cc2nc(C)n(-c3ccccc3Cn3cc(-c4ccccc4)nn3)c(=O)c2cc1OC 299866698 WFSDOGOCKLIVAE-UHFFFAOYSA-N 453.502 4.018 0 1 JIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc([C@H]2CCCOC2)nc1F 299867079 PUMHGEYDOSEWHZ-BSEYFRJRSA-N 450.445 4.010 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 299878785 JSSMKCUENRGRQX-NSHGMRRFSA-N 464.324 4.009 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299881549 OEKJEDIUQZVCJJ-BJGVCEPKSA-N 492.660 4.156 0 1 JIAF O=C(c1ccc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c2c1)N1CCN(CCO)CC1 587164769 WNNXYWQCJIHAKE-LTGZKZEYSA-N 476.577 4.103 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(C(=O)O)c(F)cc4[nH]2)cn3C2CC2)C1 587173005 PRXPJHSSTHIUGJ-CYBMUJFWSA-N 493.514 4.174 0 1 JIAF CN1C(=O)CS/C1=C/[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587372520 JIJGRXXTDVVRBH-CTOMGTGASA-N 451.475 4.425 0 1 JIAF CCn1cc(I)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587566963 BCZJULXQBMOOIL-OXJNMPFZSA-N 476.270 4.090 0 1 JIAF CC(=O)CC(=O)N(C(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C 587573160 RUNUBEVDYMBJTO-LBNVMWSVSA-N 487.508 4.350 0 1 JIAF CC(=O)c1cc(OCC(=O)N[C@H]2CC[C@H](NC(=O)COc3ccc(Cl)cc3)CC2)ccc1Cl 621476081 HMQLYYVZONUFGB-IYARVYRRSA-N 493.387 4.197 0 1 JIAF CCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@]23NCCc2nc4ccccn4c23)cc1 962985480 PDESYNQGLXFIQD-KDYSTLNUSA-N 462.594 4.499 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CCCC(=O)O)c1ccccc1F 963144336 MIYVKGSNSFVNJI-ZHRRBRCNSA-N 464.515 4.027 0 1 JIAF CO[C@@H]1C[C@H]([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)N(C(=O)OC(C)(C)C)C1 963189503 WVKZXANYNCWVFG-AHBIMHKDSA-N 478.895 4.023 0 1 JIAF COC(=O)[C@]1(CC(=O)CC(C)C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963903697 DSBPWLPUIAQKPQ-CJAUYULYSA-N 461.555 4.005 0 1 JIAF COC(=O)N1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1 1772583000 WKNDXTPWHMMYGZ-IYBDPMFKSA-N 484.607 4.077 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1ccco1)N(C(=O)c1cccnc1NCc1ccncc1)CC2 1772607339 COCWFZSMDJLGQK-VWLOTQADSA-N 470.529 4.487 0 1 JIAF Cc1cc(C(=O)N[C@@H](C(=O)O)C(C)C)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl 1857572274 ZXIDAGUNGWOKAF-CQSZACIVSA-N 498.932 4.369 0 1 JIAF CO[C@@H]1C[C@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCCC4)c3=O)c2C)O[C@@H](C(C)(C)C)C1 1857595730 KSZVBBHHFULCRZ-GUDVDZBRSA-N 474.602 4.440 0 1 JIAF COc1ccc(-c2c(NCCO)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857599487 IXXMATCXAWXCPZ-UHFFFAOYSA-N 452.514 4.436 0 1 JIAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C 15936680 HFLRCGAIZWZDHK-WEGMGINNSA-N 474.435 4.176 0 3 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4050834 OXZDLAAFLACGIR-YDUONIPWSA-N 463.347 4.203 0 1 JIAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080764 XFWASMIDWVAAAW-MADREEGWSA-N 461.965 4.160 0 1 JIAF Cc1ccc(O[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(Br)nc43)C[C@H]2Oc2ccc(C)cc2)cc1 5542595 DKZYPYLJPMBYPP-HMFYCAOWSA-N 497.349 4.271 0 1 JIAF CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3ccccc3C)C(=O)O)cc2)c1 13488338 OGDFUBCUOQLOFA-QHCPKHFHSA-N 495.601 4.168 0 1 JIAF O=C(O)[C@@H]1[C@@H](Sc2ccc(-c3nccs3)cc2)CC[C@H]1Cn1nnc2ccccc2c1=O 13525890 KZZHUKUOPGQIRQ-YSSFQJQWSA-N 464.572 4.187 0 1 JIAF CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4C)cc23)C1 13794120 BDAPYHMNZXWDPN-ZCYQVOJMSA-N 460.622 4.157 0 1 JIAF CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1CC1CCCCC1 13813382 KRVAMXVIPMAUPF-HXUWFJFHSA-N 481.460 4.293 0 1 JIAF COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12 13817303 XWGGGOMMJKYRJR-KAZGAHJFSA-N 453.627 4.235 0 1 JIAF O[C@H](COc1cccc2ncccc12)CN1CCN([C@@H](c2ccccc2)c2cccs2)CC1 22934358 MKUYHJWPFUGRPG-CUNXSJBXSA-N 459.615 4.443 0 1 JIAF Nc1nc(Oc2ccc3c(O)cc(=O)oc3c2)nc2c1cnn2-c1cc(Cl)cc(Cl)c1 27977389 NJFSANSHNKLAIQ-UHFFFAOYSA-N 456.245 4.309 0 1 JIAF Cc1cccc(Oc2ccnc(N3CCN(CC(=O)Nc4cccc5c4CCCC5)CC3)n2)c1 39301684 NJQUZWIPKWJISU-UHFFFAOYSA-N 457.578 4.217 0 1 JIAF O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21 43194099 TVCLMCWUAJMAEI-UHFFFAOYSA-N 451.517 4.343 0 1 JIAF O=C(N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1)N1CCCC[C@@H]1CO 73277495 PETIOPIGUYFRJV-XLIONFOSSA-N 450.366 4.145 0 1 JIAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO 95676861 HUTGYGSTODGUGG-YTFSRNRJSA-N 478.549 4.017 0 1 JIAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccc(Cl)cc3)O[C@@H]1CO2 95892737 BJKJBDLJWILHTF-UNWVZKJWSA-N 499.995 4.344 0 1 JIAF CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1 95920987 VRJUJTMBOARYOG-UHFFFAOYSA-N 490.511 4.200 0 1 JIAF in-vitro COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(c4nc(C)c(C)s4)[C@H]3c3ccco3)oc12 100272167 ZOUHRSKPYLZWFE-ROUUACIJSA-N 450.472 4.264 0 1 JIAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)oc12 100284805 HQEXOIPLNKDNEA-XZOQPEGZSA-N 454.482 4.031 0 1 JIAF COc1ccccc1N1CCN(c2[nH]nc(-n3nc(C)cc3C)c3nc4ccccc4c2-3)CC1 100859243 NXIBPZUSRNXHCL-UHFFFAOYSA-N 453.550 4.200 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 104581563 BCIPGOCHLKJTNW-JRSNCXRPSA-N 486.653 4.285 0 1 JIAF CC(C)NC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117293584 HQFCOIBMSKWMCF-QEIWAGNOSA-N 454.659 4.496 0 1 JIAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1cccc(S(C)(=O)=O)c1 143210616 KWOLWFAKXVUFMZ-UHFFFAOYSA-N 467.478 4.226 0 1 JIAF CC(=O)O[C@H]1CO[C@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)[C@H](O)[C@H]1O 166723078 PBEGRWWDFRSYRG-NOWYOWPISA-N 476.610 4.453 0 1 JIAF COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCC[C@H](C)C3)cc1)[C@@H](C)S2(=O)=O 169295789 WTJRFDFYOQEAAP-XLNZFTOWSA-N 459.608 4.492 0 1 JIAF CCCCCCC(=O)[C@H]1C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169343937 IGWSACAMCHLYDB-AABGHYCHSA-N 451.607 4.479 0 1 JIAF CC(C)Nc1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cn[nH]c5)c4)ccnc32)ccc1C(N)=O 169703545 LJAKBGBLNQCHGD-UHFFFAOYSA-N 469.553 4.039 0 1 JIAF CNC(=O)[C@@H](CCCCCCNC(=O)c1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)on1)N=O 169724747 LZPYYMDMJZQOPI-GOSISDBHSA-N 487.557 4.250 0 1 JIAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)c1 206944062 HAJRCWPFNCVVCY-UHFFFAOYSA-N 469.549 4.370 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCc4ccccc4)C[C@H]3C(=O)NCCC#N)ccc2c1 299881734 ONJBVPXHTDXEQF-RZDWPUGNSA-N 485.584 4.168 0 1 JIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 586932177 VRWZYZHXTNXMHX-UHFFFAOYSA-N 494.289 4.053 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccnc(OC)c5[nH]4)c3c2)cc1 586953512 OVYZXLYFHRJDNI-UHFFFAOYSA-N 491.529 4.087 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(F)cc1 587171673 UGDIGWQBFSUASC-UHFFFAOYSA-N 499.467 4.463 0 1 JIAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369385 GWHBNPVWOMUYJW-BWGBAMLBSA-N 460.523 4.343 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587762966 VXQXYQOAYIYXFX-TWWFPWMWSA-N 461.375 4.013 0 1 JIAF O=C(c1ccc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587949234 CFSLPNOYRZQSST-QBFSEMIESA-N 468.557 4.276 0 1 JIAF NC(=O)[C@@H]1CCCN(c2nc(N3[C@H]4CC[C@H]3COC4)nc3scc(-c4ccccc4Cl)c23)C1 653756245 WXBDDEVFXGRCOL-PMPSAXMXSA-N 484.025 4.081 0 1 JIAF COC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2)C1 653837610 FKJUZDIYMCDCJO-NSHDSACASA-N 485.176 4.181 0 1 JIAF Cc1ccc2onc(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)C[C@H]3C)c2c1 1772653541 WAYVNLPGSFZPDC-MRXNPFEDSA-N 472.574 4.416 0 1 JIAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(-c4cccnc4)nc3)c(O)cc2Br)C1=O 1857620137 ULSAVSSFXBSMSI-FXBPXSCXSA-N 499.346 4.252 0 1 JIAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2[C@H](OC(C)=O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@@]12C 2356563832 NVEVLIQBRMJMIO-MWQFCAOASA-N 488.577 4.126 0 1 JIAF CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)O[C@H](C)[C@@H]1N 2356728052 XNPZZOKPHOMJPJ-YLGJMMNMSA-N 477.686 4.212 0 1 JIAF CC[C@H](CC[C@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC1CCCCC1 2356778940 HWDNZMVHDRITLB-QDSKXPNFSA-N 491.673 4.269 0 1 JIAF CC(C)(C)n1nnnc1[C@H](c1cccc2ccccc12)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72139427 VNQULKQGIRWAJH-VWLOTQADSA-N 495.631 4.099 0 3 JIAF Cc1nc(S(=O)(=O)N2[C@H](c3nc4c(OCc5ccccc5)cccc4[nH]3)[C@H]3CC[C@@H]2C3)cn1C 206017314 XAXGXRRTCDRCLS-GLDPYIMESA-N 477.590 4.098 0 3 JIAF COc1ccc(Br)cc1-c1onc(C(C)(C)C)c1C(=O)N[C@H]1CCCC[C@H]1O 775553 RMQYUGYWWKWHAN-LSDHHAIUSA-N 451.361 4.444 0 1 JIAF CC1(C)C[C@@H](NCc2cccc(C(F)(F)F)c2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 776101 CPLOVZJJSDVBMD-JOCHJYFZSA-N 491.554 4.159 0 1 JIAF O=C(NCc1ccco1)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2 8682032 JEONSTYXYCZRRZ-LEWJYISDSA-N 486.274 4.382 0 1 JIAF CCCCCC[C@H](C)C(=O)C[C@@H]1C2=COC(C3=C(C)C[C@@H](O)CC3=O)=CC2=CC(=O)[C@@]1(C)O 14929266 MDZAMUBMPBLGAO-QFMVDLDQSA-N 456.579 4.267 0 1 JIAF biogenic COCCN(C)C(=O)[C@H](CC1CCCCC1)OC(=O)N[C@@H](C)CN1CC(C)(C)c2cc(F)ccc21 14971870 BVUVFXYKXLUFDM-CYFREDJKSA-N 491.648 4.482 0 1 JIAF COc1ccc(-n2nc(C(=O)Nc3cc(Cl)ccc3OC)c3ccccc3c2=O)c(OC)c1 20768833 DJAOKRIZKDRJEK-UHFFFAOYSA-N 465.893 4.317 0 1 JIAF O=C1[C@H](c2cccc(S(=O)(=O)N3CCCC3)c2)CC=CCN1[C@H](CN1CCCC1)c1ccccc1 28398283 NKYJLIWHMCZXIF-RRPNLBNLSA-N 493.673 4.180 0 1 JIAF Cn1nccc1C(=O)NCCNCc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 45190265 GMUSLHXAYQNIME-UHFFFAOYSA-N 468.536 4.289 0 1 JIAF O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@@H]3C[C@H]3c3ccccc3)C(=O)[C@@H]2C1 72142582 XRMMCTRJDOBPAE-QGTPRVQTSA-N 459.333 4.030 0 1 JIAF Cc1ncsc1CCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208601 PELPZIOFCMDDCZ-OAQYLSRUSA-N 499.596 4.391 0 1 JIAF Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1 95574351 HZMDOJYDKAZVJW-PKTZIBPZSA-N 462.598 4.268 0 1 JIAF COc1ccc(CN2CCN(CN3CCC[C@@H]4[C@H]5C=C(C)C[C@]43c3ccc(O)nc3C5)CC2)cc1 95583296 CEGOSTKWFQYTAV-ZLZBJJAKSA-N 474.649 4.001 0 1 JIAF O=C1C[C@@]2(CCc3ccccc3C2)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 95615600 CJXOLQLIYNCESH-SANMLTNESA-N 485.550 4.152 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCCC2)C[C@H]1C 95688726 AMXKABWGEBMLDF-WYEJZRMESA-N 471.642 4.031 0 1 JIAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)[nH]3)cc2F)CC1 103226289 XAZIALPLCJGWQO-XMMPIXPASA-N 478.616 4.466 0 1 JIAF COC(=O)c1sc(-c2ccccc2)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C 103298640 SQLUFRDIVFUVCZ-GFCCVEGCSA-N 476.963 4.391 0 1 JIAF C[C@@]1(CF)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccc(C(F)(F)F)cc2O1 144329590 OKCXWSRNHDCPBN-GCJKJVERSA-N 496.461 4.419 0 1 JIAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@H]3CCC(=O)NC3)nn2-c2ccccc2)c1)C(F)(F)F 169707448 NOAADKRQURWKEY-APWZRJJASA-N 486.494 4.471 0 1 JIAF Cc1cc(-c2ccnc(C(F)(F)F)c2)cnc1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1 221663588 SVDPLBBUVZHJFA-JJRVBVJISA-N 488.470 4.140 0 1 JIAF COc1ccc(CN(C[C@H](C)O)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCCC(C)=C4C[C@@H]32)cc1OC 299874975 CGIIQAPBURVERD-SPHNKFIWSA-N 457.611 4.345 0 1 JIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(OCCN(C)C)cc4[nH]3)c2)cc1 586931412 SSZQNHALINFYAR-UHFFFAOYSA-N 464.591 4.304 0 1 JIAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4cccc5c4c3-c3ccccc3C5=O)CC[C@H]2CN1C(=O)OC 587106812 NEDMUQQRCLPYTR-LYLBAIIYSA-N 470.525 4.496 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC(=O)c4ccc(OC)c(OC)c4)c(OC)c1)[C@@H](C2)C3=O 587442258 KPPWDUFWWDVSBG-QYBDOPJKSA-N 476.481 4.429 0 1 JIAF COCCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587687453 UOFFCHSZJHXWIT-BIBXISHDSA-N 498.190 4.122 0 1 JIAF CCOC(=O)/C=C1\CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587769243 NOJVSJOENGUNLL-GJNPBMCHSA-N 497.405 4.448 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cc3ccccc3o2)N[C@H](C)Cc2ccc(F)c(Br)c21 587832179 ZDZCQFFUMUMEFP-VERVWZFWSA-N 460.299 4.244 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1cc(Br)co1)N(C(=O)c1ccccc1N)CC2 963134402 CFROSAATSBFPLE-HXUWFJFHSA-N 457.324 4.429 0 1 JIAF C[C@@]1([C@H]2CCC(=O)O2)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963587885 YKJVFCUTSYAAHI-BWKNWUBXSA-N 497.473 4.279 0 1 JIAF CO[C@@H]1C[C@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCC4)c3=O)c2C)O[C@@H](C(C)(C)C)C1 1772579911 VGPBTPMZOFDBDS-KZNAEPCWSA-N 460.575 4.050 0 1 JIAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN=c1c2c([nH]c3cc(Cl)ccc13)CCCC2 1857593907 KEGGORLMXIOPRP-QFIPXVFZSA-N 476.024 4.158 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NC[C@H]1CCOC1)C3 1857628263 NBRABEWKDNLMIW-MJGOQNOKSA-N 475.614 4.152 0 1 JIAF O=C1CCc2cc([C@H](O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 1857654329 AQABOYBLRCLUDJ-HSZRJFAPSA-N 463.553 4.495 0 1 JIAF NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl 1857761215 OFPBAPQNOPKYNZ-UHFFFAOYSA-N 451.935 4.401 0 1 JIAF CC1=C[C@@H]2[C@@H]3[C@H](C[C@]24C(=O)NC(=O)[C@H](c2ccccc2)[C@@H]4[C@@H]1C)[C@@]1(O)O[C@@]3(C)C[C@@H](C)C[C@H]1C 2356498961 NSHTXPXVWGVCHF-XTLNCKGLSA-N 463.618 4.421 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H](CC(=O)NCC2CCCCC2)C1 61921010 XJMZNAUDQRBENC-HSZRJFAPSA-N 483.653 4.273 0 3 JIAF COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C(C)C)cc3)c2=O)cc1 96020127 DFHVQORUCUBCMJ-UHFFFAOYSA-N 499.611 4.150 0 3 JIAF Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1 1553578 AIBKIFHSQQYXLG-UHFFFAOYSA-N 485.057 4.020 0 1 JIAF in-vivo CCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)NCc2ccccn2)c1 9615218 YDJLCPJWSMSROB-QFQXNSOFSA-N 458.518 4.180 0 1 JIAF Cc1cc(OCc2ccccc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 13735522 HHZRNSOFHQWYGW-LXFBAYGMSA-N 487.644 4.006 0 1 JIAF CCC(=O)O[C@@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 13783474 CBGUOGMQLZIXBE-FEPOKVHVSA-N 466.977 4.103 0 1 JIAF Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Cc3ccccc3)c2=O)c2ccccc21 25415663 IIPJLCNVVQTIHK-YADHBBJMSA-N 466.585 4.141 0 1 JIAF biogenic Cc1noc(NS(=O)(=O)c2cc(Br)ccc2Br)c1Br 26472523 MHBBBDQTHOUULU-UHFFFAOYSA-N 474.956 4.071 0 1 JIAF CCCCCC[C@H](CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O 26567252 QIUNVEBLUOXDKU-OAQYLSRUSA-N 451.567 4.362 0 1 JIAF O=C(O)CCc1ccccc1C[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NC2CCCCC2)co1 34412216 JIIFXFMPPVBISA-CNIHBODFSA-N 452.551 4.258 0 1 JIAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H]3C4=C(CS3(=O)=O)[C@@H](O)C[C@H](O)C4)CCC[C@@]21C 38791750 BFYSIYCQJUMTBY-RGMWDDHCSA-N 480.711 4.316 0 1 JIAF CCCn1c(O)nc2cc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)[nH]c2c1=O 53276598 ICIMSJJRMYBDJK-UHFFFAOYSA-N 497.349 4.287 0 1 JIAF O=S(=O)(NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1)c1ccccc1 72101562 VNYOIFPMYZMFHI-QFIPXVFZSA-N 476.524 4.028 0 1 JIAF COc1ccc(-c2nc3c(NCCCNC(=O)c4cccnc4)c(Br)cnc3[nH]2)cc1 84602991 ZEEVDVUFURMNEH-UHFFFAOYSA-N 481.354 4.023 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)CC31CN(C(=O)Cc2ccccc2)C1 95663593 MWMASLDZNAERAQ-SANMLTNESA-N 481.596 4.048 0 1 JIAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO 95676852 HUTGYGSTODGUGG-XPWALMASSA-N 478.549 4.017 0 1 JIAF CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO 95899046 FEKMHVLVYAIVTJ-SAHWJRBASA-N 467.532 4.102 0 1 JIAF Cc1noc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)n1 96173142 YDZDZQBHJHYWCU-UHFFFAOYSA-N 468.561 4.397 0 1 JIAF COc1cccc(Cc2cc(-c3ccc(C)cc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1 96271804 WDWACBBVRWSNAG-UHFFFAOYSA-N 483.524 4.186 0 1 JIAF Cc1ccc(NC(=O)c2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1 118855128 OGHREGIWGUAILA-UHFFFAOYSA-N 487.564 4.012 0 1 JIAF COc1cc(C(C)C)c(Oc2cnc(NC(=O)c3ccco3)nc2N)cc1I 150258789 UGGGGQQXFXHJEJ-UHFFFAOYSA-N 494.289 4.433 0 1 JIAF C[C@H]1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CCC(Cc5ccccc5)CC4)nc3cc1C2 169703617 WQFCJGGOCKSKQC-ADXZGYQBSA-N 453.586 4.067 0 1 JIAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)nc2)cc1Cl 200510048 OKKVOHSWYVTAHO-UHFFFAOYSA-N 464.353 4.267 0 1 JIAF COc1ccc(C[C@@H](NC(=O)C2(c3ccc(Cl)cc3)CC2)C(=O)N[C@H]2CC[C@H](N(C)C)CC2)cc1 261179688 VTPSMJSGADIFSS-VDKIKQQVSA-N 498.067 4.097 0 1 JIAF COc1ccc(CN2C=N[C@@H]3CN(C(=O)C(c4ccccc4)c4ccccc4)[C@H](C(=O)O)C[C@H]32)cc1C 473120701 PEHBGEUHZVBQKM-CYXNTTPDSA-N 497.595 4.102 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5COc6ccccc6O5)[nH]c4c3)cc2)CC1 586917398 DCQXEUPOWPUAIW-MHZLTWQESA-N 497.599 4.118 0 1 JIAF CC(=O)Cc1c(-c2ccc(S(C)(=O)=O)cc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586994456 SVSLQSMRQOTRTL-UHFFFAOYSA-N 457.507 4.354 0 1 JIAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1 587231839 RHHCZIWRVFZGQA-UHFFFAOYSA-N 484.862 4.062 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccnc(Br)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239988 POFDXLMNYCKRMD-FYYVMTAXSA-N 451.365 4.275 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N3CCN(CC(F)(F)F)CC3)s2)N1 587709920 OTWPAJIFJIQSMN-APPDUMDISA-N 493.368 4.353 0 1 JIAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 587784797 JJKBGVXUHZJCJO-WDEREUQCSA-N 453.667 4.159 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587834220 KFIQAWNNWHTBKF-MCMMXHMISA-N 464.331 4.392 0 1 JIAF Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCNCC3)cc2)cc1 653686927 RLQCZUSPOUNUBH-UHFFFAOYSA-N 470.617 4.148 0 1 JIAF COCCOCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C(C)C)ccc21 653738907 PADINLGCHXLCDA-UHFFFAOYSA-N 452.595 4.444 0 1 JIAF CCN1C(=O)[C@H](c2cc(O)n[nH]2)[C@]2(c3ccccc31)c1cccc(F)c1CCN2[C@@H]1CCSC1 962718186 XQWCPHAGTQSEIN-PNISEAIOSA-N 478.593 4.012 0 1 JIAF CCOC(=O)CCC[C@]1(c2cc(C)c(OC)c(C)c2)NCCc2ccc(C(=O)N(C)C)cc21 962927146 DXHXDNXSFNCDTH-HHHXNRCGSA-N 452.595 4.137 0 1 JIAF O=C(O)c1cc([C@]2(Cc3ccccc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c[nH]1 963184825 UDTKWHNXGRYANW-VGSWGCGISA-N 478.854 4.470 0 1 JIAF COc1ccc([C@@]2(CN3C(=O)CCSc4ccc(Cl)cc43)c3nn(C)cc3CCN2C)cc1 963954498 KXTYHRHTQZHJTJ-VWLOTQADSA-N 483.037 4.343 0 1 JIAF C=CC(=O)Nc1cc(C)ccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21 1772602177 LNQORQSLRHYZLO-JOCHJYFZSA-N 471.561 4.276 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)([C@@H](O)c5ccccc5)C4)cc23)ccn1 1772603701 KFWTYLMHHSBSTI-UDZXTKBFSA-N 456.546 4.070 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(F)(F)F)cc4)CC3)n2)c1 1772632773 HSUVKWUVLLISHR-UHFFFAOYSA-N 486.498 4.179 0 1 JIAF Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1 1857546904 JHGAJEAEEAFAJH-OXJNMPFZSA-N 475.337 4.003 0 1 JIAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1Cl 1857561604 YDUTWTRWMHAIAE-HXUWFJFHSA-N 470.312 4.292 0 1 JIAF CC(C)Oc1ccc(Nc2ncc3c(n2)CCN(C(=O)CCc2ccc4nc(O)oc4c2)C3)cc1 1857571485 GFOXRASESXUIGY-UHFFFAOYSA-N 473.533 4.372 0 1 JIAF COc1ccc(Cn2cnc3c(Nc4cccc(Cl)c4)[nH]c(=N[C@H]4CC[C@H](N)CC4)nc32)cc1 1857760979 UHMSQHCBPDRWJC-WGSAOQKQSA-N 478.000 4.384 0 1 JIAF COc1ccc(CN2[C@H]3CCC[C@@H]2C[C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1 1911584553 DCBRWARWIDLMFD-MZADTFQBSA-N 454.567 4.037 0 1 JIAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(C)[C@H](O)CC[C@@](C)(C3CCCCC3)[C@@H]12 2356367188 XVCSZQDXRLEFQM-ZQEWLFNASA-N 462.627 4.316 0 1 JIAF CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]21C 2356720240 UQWPDCZUALDLKH-MDTCZQIESA-N 452.591 4.466 0 1 JIAF CC(C)CCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@H]1CNC(=O)N(C)C1=O 2356802761 WKDCLDVDYORWMS-QFIPXVFZSA-N 480.694 4.277 0 1 JIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1CCC1=CCCCC1 72139801 KCPARBQBMKLYSR-XMMPIXPASA-N 488.717 4.103 0 3 JIAF COCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2cccc3ccccc23)C1=O 95570306 WSODCFBGQMNQTF-BTYSJIOQSA-N 492.616 4.348 0 3 JIAF C[C@@]12C(=O)N(c3ccc(C(=O)NCc4ccccc4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2109028 BSVYUCDHCVVFGL-MUUNZHRXSA-N 464.525 4.338 0 1 JIAF biogenic CCOc1c(Br)cc([S@](C)=O)cc1CNCCCNc1cc(O)c2ccccc2n1 13487777 DFQHTYMJYXEPMT-SSEXGKCCSA-N 492.439 4.431 0 1 JIAF O=c1[nH]c(=O)n(COCCO)c(Sc2ccccc2)c1C=C(c1ccccc1)c1ccccc1 27179918 DQSHFUSLHMDFLW-UHFFFAOYSA-N 472.566 4.243 0 1 JIAF CCN(C[C@@H]1CCCN1CC)C(=O)c1c(OC)c(Br)cc(Br)c1OC 28264957 NKAYTYNNLMHZBG-LBPRGKRZSA-N 478.225 4.175 0 1 JIAF CC(C)OC(=O)CCC/C=C\CC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 28368754 SGNMBLPAWMQIHK-LYTYUWFYSA-N 467.002 4.470 0 1 JIAF FC(F)(F)c1nc2cc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)ccc2[nH]1 40379641 XNXRGYYNVBMFHI-UHFFFAOYSA-N 462.501 4.322 0 1 JIAF O=C(c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1)n1nc(O)c2cc(Cl)ccc21 45496252 OIZZPZRRDZQJPQ-UHFFFAOYSA-N 488.352 4.489 0 1 JIAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc2ccccc2c1C(=O)c1ccccc1 72106667 ZQYUTVBTWQCAOI-UHFFFAOYSA-N 474.538 4.044 0 1 JIAF C[C@H](NC(=O)c1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 84710443 UAAGAPAGCIEIPW-LBPRGKRZSA-N 477.371 4.389 0 1 JIAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C 95688034 WONKMOQXODRZRA-KHCICDEESA-N 496.608 4.073 0 1 JIAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccccc1 95726025 FHRVLXHWRIRKLN-YPCDYVTLSA-N 484.662 4.155 0 1 JIAF C[C@@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccn1 117512733 HXYCWSRDMNSHFN-CQSZACIVSA-N 455.440 4.305 0 1 JIAF C=CC(=O)Nc1cccc(Nc2ncnc3cc(OC)c(OC4CCN(C(=O)C=C)CC4)cc23)c1 167079337 CXYMGNWZDOVPHB-UHFFFAOYSA-N 473.533 4.062 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)/C=C/c1ccccc1 206925717 NOFUKEBGADAVFU-MECCDNJOSA-N 454.935 4.447 0 1 JIAF Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)c1 218798319 FPPGZNGQMWBSOU-SGLJDDLJSA-N 496.673 4.289 0 1 JIAF N#CC1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1 225159669 SPEFPFAVTHOJED-AWEZNQCLSA-N 490.614 4.205 0 1 JIAF CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(O)c3cc(N4CC[C@H](O)C4)c(Cl)cc3n2)c1 299820664 CSPSXJGGAHJHMN-AWEZNQCLSA-N 475.376 4.152 0 1 JIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2)cc1 586930752 GGKLSOYTKMJIMC-UHFFFAOYSA-N 476.602 4.196 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586962082 UMIMTCBRADFNNX-USCONSEESA-N 473.620 4.051 0 1 JIAF CCOC(=O)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 586977453 GUJYZPDGXYQLAQ-ZDUSSCGKSA-N 483.160 4.213 0 1 JIAF Nc1cc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2cn1 587112794 ZRUZKBZMEUZHBQ-UHFFFAOYSA-N 453.346 4.455 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccnc(Br)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239989 POFDXLMNYCKRMD-GIQGCJHYSA-N 451.365 4.275 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1C)CC2=O 587479494 ZQQIOUCGKIOPID-HTAPYJJXSA-N 457.571 4.104 0 1 JIAF CN1CCO[C@H]([C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587550924 ZIRQUJIPSHWIFU-FBLLAGFSSA-N 451.906 4.233 0 1 JIAF Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587606872 IYJIQCJUOAEGHY-DHLKQENFSA-N 461.495 4.442 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(OC)c(O)c(OC)c3)c(=O)c3ccccc23)cc1OCC 587670886 JJZXTYIJVYEJTM-UHFFFAOYSA-N 490.512 4.272 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587677226 HIKAESZGXJGMMQ-BIBXISHDSA-N 499.174 4.261 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(C)c1cccc(Br)c12 587679285 FTCJCSDWISRDOL-DYBLOJMWSA-N 454.137 4.105 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCN2CCC(N)CC2)(c2ccc(Cl)nc2)N1 587704598 JUFRVPNHOUTVPO-JLCFBVMHSA-N 481.841 4.228 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)N1 587735885 RGPRVIDJZKVJPE-WSVYEEACSA-N 493.377 4.245 0 1 JIAF COc1cc(I)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587737908 ICRDPJONKNQEGA-VPTHRUTESA-N 477.115 4.220 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(=O)NC3CC3)c3ccccc23)N1 587759109 SHJYMEABULHLMI-ZLOXQWCVSA-N 456.359 4.445 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3c(c2)CCC(=O)N3)N1 587800066 ZVFGOMUSNBFHHB-IPQOISQHSA-N 461.331 4.116 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@H]6C=C[C@@H]5C6)[nH]c4c3)cc2)CC1 587967929 URPYNRQOTYRZRH-YZUZCNPQSA-N 455.606 4.285 0 1 JIAF O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H](CO)Cc2ccccc2)c1=O 653842118 KNVYLEWKOLYGIC-OAHLLOKOSA-N 458.358 4.079 0 1 JIAF COc1ccc(OC)c([C@]2(C[C@H](C)CC(=O)O)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962619974 HYJLFYWUDSPMIR-VDYXTEHCSA-N 457.567 4.342 0 1 JIAF COc1cc(F)c([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962673019 UYUKGNAKEHAIQW-KNQAVFIVSA-N 459.315 4.333 0 1 JIAF Cn1c([C@@]2(c3ccncc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)nc2ccccc21 962923810 GHNBXEPLWJEXRE-SVEHJYQDSA-N 492.535 4.357 0 1 JIAF CCOC(=O)N1CC[C@]2(C1)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963015485 LOFMMVURXVYFAO-NLFFAJNJSA-N 481.936 4.031 0 1 JIAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(N)=O)C(=O)N1CCC2(C=Cc3ccccc32)CC1 1772608096 HQDILWBFTMJKCD-OPXMRZJTSA-N 494.680 4.112 0 1 JIAF CC(C)(C)CCN[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289298 SMLYIALRPHFMLK-NCYKPQTJSA-N 451.533 4.089 0 1 JIAF CCCC=CC=CC[C@@H]1C[C@H](O)[C@@H]2C=C(C)C=CC=C[C@H](O)C[C@@H](O)CC=CC=CC(=O)N21 2356787522 UZWHYVNVJGOQJX-YLSALNBJSA-N 453.623 4.306 0 1 JIAF CCOC(=O)C1=CC[C@@H](c2ccccc2Cl)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC 36387618 BNIKAOKYPAYVNN-FCHUYYIVSA-N 491.993 4.205 0 3 JIAF CCc1nc2c(OCC(=O)c3ccc(F)cc3)cccn2c1N(C)C(=O)COc1ccccc1 61907152 CRUPFYXVEJTNOI-UHFFFAOYSA-N 461.493 4.339 0 3 JIAF CN(Cc1ccccc1F)C(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1 201458751 HJNKBSJKOJVRJK-UHFFFAOYSA-N 469.582 4.117 0 3 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@@H]1c1c[nH]c2ccccc12 9559691 MGBNJFUMOLPXTL-RPBOFIJWSA-N 453.498 4.124 0 1 JIAF O=c1cc(C(F)(F)F)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1 13641499 IZCQBCIFVPXHCQ-UHFFFAOYSA-N 458.488 4.079 0 1 JIAF CN(CCCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1)Cc1ccccc1 20581109 MIOSGWUWJHKYEO-UHFFFAOYSA-N 459.515 4.222 0 1 JIAF CN1CC[C@@H](N(C)C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1 28131846 GMHSPIYMTPCTQP-DHIUTWEWSA-N 488.554 4.275 0 1 JIAF COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1Oc1ccccc1 62241620 IFTVANUZINIXGD-VXKWHMMOSA-N 498.576 4.026 0 1 JIAF CCC1=N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1C(=O)NCC(=O)N1CCOCC1 72114495 PFHTXTWMEDAQPH-PKTZIBPZSA-N 489.403 4.468 0 1 JIAF O=C(Nc1c(Cl)cccc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72140840 IXSRWFOKSJFERU-JLSDUUJJSA-N 459.333 4.030 0 1 JIAF CCc1nc(C(=O)NCc2ccc(C(=O)NCc3cccc(OC(F)(F)F)c3)cc2)cs1 82069755 NBHWJFOMMVEWNJ-UHFFFAOYSA-N 463.481 4.464 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F 82197955 KNOOBSMSUKTLDR-YZQBZSJUSA-N 452.570 4.070 0 1 JIAF O=C(N[C@@H]1CCc2ccccc21)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82218910 LURXWYFCGNXGQG-ICDZXHCJSA-N 458.558 4.316 0 1 JIAF O=C(NCc1cn(CSc2ccccc2)nn1)Nc1ccc(C(=O)NCc2ccccc2)cc1 84669069 HWIXOIGRGYSMFI-UHFFFAOYSA-N 472.574 4.280 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)CC1CC1 95834486 ALVYOVUUQJABQS-QZTZHPFYSA-N 498.599 4.032 0 1 JIAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)cc1 95868793 ZKOXKEHKPNNAGI-KYPHJKQUSA-N 459.521 4.004 0 1 JIAF COc1ccc(CNC(=O)C(C)(C)NC(=O)c2cc(-c3ccoc3)nc3ccccc23)c(OC)c1 96913764 YXQNBYNPYUXGNZ-UHFFFAOYSA-N 473.529 4.337 0 1 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2Cc2ccccc2)CCCC4)C[C@@]3(O)[C@@H]1C5 101027430 IEAHEBXTBRYCRM-DNEFNOKRSA-N 468.597 4.040 0 1 JIAF COC(=O)c1ccccc1S(=O)(=O)N[C@@H]1CCCCCCCCCCC(=O)OCCC1 103203803 LDZJMHJOWOBVOK-LJQANCHMSA-N 453.601 4.358 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N(C)C)nc4)cc23)c1F 113508694 OITBHXDRZJFYAT-UHFFFAOYSA-N 499.543 4.352 0 1 JIAF CCc1nn(Cc2cccc(OCCCN(C)C)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 117884560 KCHPECAOGIUMIJ-UHFFFAOYSA-N 497.603 4.273 0 1 JIAF COc1cc(OC)c(OC)cc1/C=C/C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C 144866747 ZKGCIFPSBSKNEM-WCYCAPIHSA-N 466.486 4.158 0 1 JIAF O=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21 148986751 AMNCFZVGAPBFJS-KRWDZBQOSA-N 495.026 4.079 0 1 JIAF COC(=O)c1cc(-c2cc(C)ccn2)nc(-c2cc(C(=O)OC)cc(-c3cc(C)ccn3)n2)c1 238809322 PQRPTYPEVXLOKR-UHFFFAOYSA-N 454.486 4.458 0 1 JIAF COc1ccc(CNC(=O)c2nc(Br)c3cccnc3c2N[C@H]2CC[C@H](N)CC2)cc1 254135197 WITSYZLHKBGMMR-WKILWMFISA-N 484.398 4.013 0 1 JIAF CC1(C)OC(=O)C=C[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@@H]5C[C@@H]6C[C@H]5OC(=O)[C@]6(C)O)CC[C@@]2(C)[C@@H]4[C@@H](O)C[C@@H]13 255197538 AZKDYAMSJHZPNH-YCOZVLKHSA-N 498.660 4.171 0 1 JIAF Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2Br)c1 261184792 XBYJXIKWCUMDMI-SFHVURJKSA-N 451.386 4.166 0 1 JIAF COc1ccc2nc(-c3ccc(OC)c(S(=O)(=O)Nc4ccc(Br)cc4)c3)[nH]c2n1 586948313 NHEDEGHUYZHEFU-UHFFFAOYSA-N 489.351 4.205 0 1 JIAF Nc1ccc(C(=O)CCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 587251621 KAIZYBCQLBKMLA-UHFFFAOYSA-N 454.939 4.415 0 1 JIAF CN(C)/C=C1/CN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342406 DWDLLNJZGUXNRE-UPQBVLOQSA-N 468.525 4.325 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2c(Cl)ccc(F)c2Cl)CC(=O)c2cc(C)cc(N)c2O1 587381377 IIJROAKICCSVSB-NRFANRHFSA-N 454.281 4.406 0 1 JIAF O=C(Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21)NC1CC1 587576229 IDTYCPBDHZHOIA-SHQCIBLASA-N 454.482 4.328 0 1 JIAF CN(C)/C=C1\CCN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584065 VQGVFXRSFNAGMR-VQAQOMFKSA-N 466.534 4.179 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587702944 PPJXGTGRUSRMHA-YBTHPKLGSA-N 454.723 4.417 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(OC(F)F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587719390 QNWGVKZAUOADGU-FIKIJFGZSA-N 486.284 4.365 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811153 VNZCETUDJOPOQD-XMHCIUCPSA-N 464.331 4.162 0 1 JIAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587847536 GKCQJZZRNYWTKW-ZSEKCTLFSA-N 468.388 4.139 0 1 JIAF COC(=O)CN[P@](=O)(Oc1ccccc1)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 653713205 FFDJIOWKIWFEGK-DHUJRADRSA-N 497.396 4.200 0 1 JIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2c(Br)cncc2Br)N1 962957862 CRZGALOWBNMBSX-YGRLFVJLSA-N 482.506 4.227 0 1 JIAF COc1ccc2c(c1OC)[C@@](C[C@@H](C)N)(c1ccc(F)cc1)N(C(=O)c1ccccc1N)CC2 963133971 AGIOWSSMNVXIRM-XGCWNURASA-N 463.553 4.105 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1c(OCC(=O)O)ccc2ccccc12 963140145 JFSFCFAUYSXPBM-OXJNMPFZSA-N 484.530 4.096 0 1 JIAF COc1ccc(Br)c([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)n1 963147405 ZGKMOIHFJGDEIQ-JOCHJYFZSA-N 498.377 4.240 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cnn(C[C@H](C)O)c3)cc21 1857612192 VXXMLJXRXNUPPQ-FQEVSTJZSA-N 495.583 4.170 0 1 JIAF COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2CCc3cc(O)c(OC)cc3C2)OC(C)=O)ccc1O 2356580322 OPJGHFHNESHVPW-QFZWGZQFSA-N 486.561 4.106 0 1 JIAF CC[C@H]1CCCCN1c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 4048726 VXGRSYCMAMOEFM-FQEVSTJZSA-N 463.582 4.336 0 1 JIAF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 13528994 UQOKEVFVYZVXCW-VWLOTQADSA-N 462.565 4.203 0 1 JIAF CC(C)(C)NC(=O)c1ccccc1SC[C@@H](O)Cc1ccccc1C(=O)N(CCO)C(C)(C)C 13756960 ABYNAPWQSHRICU-FQEVSTJZSA-N 486.678 4.144 0 1 JIAF COC(=O)c1cccc2c1c(C(=O)CCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C 13776669 BWCKENYUNOPLFF-UHFFFAOYSA-N 461.522 4.064 0 1 JIAF O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccco1 14971919 ICZBEHKZUOAGHK-IBGZPJMESA-N 467.488 4.475 0 1 JIAF CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 15953608 TXXCTOJGFAWEIN-DENIHFKCSA-N 452.352 4.025 0 1 JIAF biogenic O=C(N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1)OCc1ccccc1 26576525 DVZYXCFGZKASRG-JOCHJYFZSA-N 466.484 4.045 0 1 JIAF COc1ccc2c(c1)c(Cc1csc(NC(=O)CN)n1)c(C)n2C(=O)c1ccc(Cl)cc1 28760664 LSNLANYWHAPMOB-UHFFFAOYSA-N 468.966 4.245 0 1 JIAF CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@@H](CO)[C@@H](O)CO)c(C)c1 72125120 TZIHYDHQTTVVKQ-YGPDHOBYSA-N 488.665 4.288 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82199691 NPHWOEBZAVALKC-ULYWAXSHSA-N 480.605 4.080 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(Cc2nccs2)CC1 95662109 LVSKEMBJPZBXHK-FQEVSTJZSA-N 495.674 4.173 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169695131 VZBSVCKVBQOUML-LEWJYISDSA-N 455.576 4.322 0 1 JIAF Cn1nccc1S(=O)(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710589 JEXDKLLLAKMAOV-FQEVSTJZSA-N 482.587 4.214 0 1 JIAF CCOC(=O)[C@H](O)[C@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1 205473752 CFFNMYMVTXENOW-FGZHOGPDSA-N 472.419 4.389 0 1 JIAF COc1cccc(-c2ccn[nH]2)c1C(=O)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261087093 CTMWEIJXXSCTJH-XVSDVWIESA-N 458.440 4.181 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cccc(F)c4[nH]3)cccc12 586944352 TUWPOKLRMBNXRU-IBGZPJMESA-N 469.586 4.070 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cc2)cc1 586945112 WVMLNEIPUXDHNT-UHFFFAOYSA-N 477.439 4.467 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(C)cnc3[nH]2)cc1 586948266 GKACYECGPXAFOU-UHFFFAOYSA-N 468.535 4.150 0 1 JIAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586963017 WOONPWVVIMQYKM-RXMQYKEDSA-N 450.240 4.155 0 1 JIAF COc1cc(Cl)cc(C=O)c1OCc1nc2c(I)cnc(Cl)c2[nH]1 587065560 UKCBYQHWBNCBOC-UHFFFAOYSA-N 478.073 4.269 0 1 JIAF CCOC(=O)c1nocc1[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343479 CIFKKPIHSNLXIU-BKMJKUGQSA-N 474.444 4.394 0 1 JIAF CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582276 KWJICDVBBCCRDV-LVJZWUNYSA-N 453.491 4.286 0 1 JIAF CCOC(=O)c1nocc1[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588286 SEBSXFKAGCGQMT-AMGIVPHBSA-N 487.464 4.471 0 1 JIAF Cc1cccc(N2C[C@H](C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)CC2=O)c1 587657295 TZZYZKKJPQCMQW-QGZVFWFLSA-N 459.452 4.343 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587680987 IRFKUGLSTXAAMN-YYSFKGJASA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(CO)ccc12 587828604 UFDZFJNGZIJIJB-RKNYENMMSA-N 452.323 4.451 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(Cl)s2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587846846 IOLUPZURLLQTBS-NIVTXAMTSA-N 460.752 4.479 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2S(C)(=O)=O)N1 587850037 OCQYFSKEPACCPV-XYZCENFISA-N 477.193 4.378 0 1 JIAF Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCOCC5)cc4C3)c2)nc2ccccc21 653861114 YOAUQBAZKJOQJF-UHFFFAOYSA-N 458.587 4.337 0 1 JIAF CC(=O)[C@@H]1C(=O)N(C)C(C)(C)[C@@H]2Cc3cccc4[nH]cc(c34)[C@H]2[C@@]12NCCc1ccc(F)c(C)c12 962303851 XHKZKZTZBPVHPF-AAGSJKQLSA-N 473.592 4.368 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2c[nH]c3c(I)cc(Cl)cc23)N1 962905214 CZNRXPRWPQUNQZ-HOTGVXAUSA-N 470.669 4.253 0 1 JIAF CSc1ccc([C@@]2(c3ccc(CN4CCN(C)CC4)cc3)NCCc3c(C(=O)O)cccc32)cc1 963124327 PKRWWYPMVGFAGU-GDLZYMKVSA-N 487.669 4.292 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12CCc1c(Br)cccc12 963135041 CUYVZHVVMWQUBA-QRWLVFNGSA-N 465.369 4.342 0 1 JIAF CN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 1772573756 JFHPNLALJKIFQH-IVZQSRNASA-N 466.434 4.368 0 1 JIAF C=CC(=O)Nc1ccc2c(c1)-n1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1NC2 1772606246 VVUGZGGHDPZCRX-UHFFFAOYSA-N 451.486 4.481 0 1 JIAF O=C(NCC(=O)N1CCC(F)(F)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772643558 GTFAMXXYQGZHQC-UHFFFAOYSA-N 480.393 4.038 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](N)C2)cn1 1772649223 CDISOBVGWDRFLK-KRWDZBQOSA-N 457.456 4.140 0 1 JIAF c1ccc(CCN2CCC(N=c3[nH]c(N4CCN(c5ccccc5)CC4)nc4ccccc34)CC2)cc1 1857584016 QPXRSKXWEOTASN-UHFFFAOYSA-N 492.671 4.497 0 1 JIAF CCCCNC(=O)CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 1857637564 RACZVWOURKKRON-QFIPXVFZSA-N 471.623 4.350 0 1 JIAF CN(C)CCCCOC(=O)Nc1ccc(Cn2nc(-c3ccncc3)c3ccccc3c2=O)cc1 1857769019 SSHJWCYOAVYYLS-UHFFFAOYSA-N 471.561 4.397 0 1 JIAF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@H](C[C@H](O)[C@H]5[C@@]4(C)CC[C@@H](O)[C@@]5(C)CO)[C@@H]3CC[C@@]2(C(=O)O)CC[C@H]1C 2356398735 AWHOGTDJABIAEF-FDAUNGDASA-N 460.655 4.253 0 1 JIAF CC(=O)O[C@@H]1CC=C(C)[C@@H]2[C@@H]3C4=C(C)C(=O)OC4=C[C@](C)(O)[C@@H]3C[C@@H](OC(=O)CC(C)C)[C@@]21C 2356806532 VUPCFICYBJYMKS-OMADUFAKSA-N 472.578 4.006 0 1 JIAF CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13153015 SUJOJAVRSNWKMQ-OHJZQYHNSA-N 462.933 4.166 0 1 JIAF O=C(c1ccccc1)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2 13559642 ZPWRQSPJFYPJQB-UHFFFAOYSA-N 465.601 4.363 0 1 JIAF CC(C)C[C@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957148 PZNDZYGWGFCSEA-QDPGVEIFSA-N 490.579 4.116 0 1 JIAF biogenic CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)cc1)C(=O)O 26471403 MIXWSSHLXAJWQP-SFHVURJKSA-N 461.312 4.499 0 1 JIAF COc1c(Br)cc(/C=C2\N=C(c3ccccc3)OC2=O)c(O)c1Br 28652153 NNWBFVVBWMWZRN-WQLSENKSSA-N 453.086 4.270 0 1 JIAF CN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)C[C@H](O)c1ccccc1 28822490 PNHCUMVAJYVBFJ-QHCPKHFHSA-N 496.032 4.349 0 1 JIAF CCNCc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 29047378 VHILIUBJTSCULR-AREMUKBSSA-N 464.516 4.300 0 1 JIAF CC(C)c1ccccc1S[C@@H]1C(=O)C[C@@](CCC(=O)N2CCOCC2)(c2ccccc2)OC1=O 36140284 NHGXALTUFVOKHH-VPUSJEBWSA-N 481.614 4.321 0 1 JIAF CCOC[C@@H](N)c1cc(F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1 36285560 ZYHGFQPNDQFGAH-OAQYLSRUSA-N 468.400 4.450 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)C[C@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]2C1(C)C)C[C@]4(O)CO 36445923 WWAVXLSOMDFCQD-WWPFRZAYSA-N 464.643 4.252 0 1 JIAF Cc1ccc2c(c1)NC[C@@]21CCN(C[C@@H](O)C2CCN(c3ccnc(Cl)c3)CC2)C[C@@H]1C 45193029 OXQMPLZLCYQPAL-YQIFXUADSA-N 455.046 4.326 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3ccccc3=O)c2)n1 58506270 WGGHULRIQOEEDJ-UHFFFAOYSA-N 498.587 4.292 0 1 JIAF CCN1C(NCCc2ccc(Br)cc2)=N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@@H]1C 72120496 VDJYKOOKOFMGBN-NDXORKPFSA-N 458.400 4.192 0 1 JIAF CCN(C)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cc(OC)c(OC)c(OC)c1 82144854 BSXKFGMOWAZHNP-UHFFFAOYSA-N 468.529 4.055 0 1 JIAF COc1cc2c(cc1OC)-c1c(cc3c(OCCCN4CCCC4)c(OC)ccc3[n+]1C)CC2 84728678 RDNKIUMNTDMUQH-UHFFFAOYSA-N 463.598 4.320 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95726026 FHRVLXHWRIRKLN-SWYRRKHMSA-N 484.662 4.155 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@@H]1CO 95877477 UNWVXLXURJMBRN-OPXMRZJTSA-N 452.551 4.055 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)cc1 95878526 HYFMLNOLYDBDMD-MZBJOSPHSA-N 473.548 4.184 0 1 JIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccc(O)cc2)cc1Cl 103220714 SHSWOZWUCFCAQJ-FQEVSTJZSA-N 458.971 4.427 0 1 JIAF O=C(N[C@@H]1C[C@@H](c2ccc(OC(F)(F)F)cc2)CN(C(=O)c2ccncc2)C1)c1ccccc1 113933362 YHBFUBBSDRODTK-NHCUHLMSSA-N 469.463 4.409 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@@H]3C[C@@H]3c3nc4ccccc4n3C)nc(C)n2)cc1OC 142986933 RVKRYCLIKMXLEO-UXHICEINSA-N 495.587 4.440 0 1 JIAF COc1cc(Nc2cc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c(Cl)c2)cc(OC)c1 146414357 HEKVBAUMJFZDSE-AWEZNQCLSA-N 461.367 4.212 0 1 JIAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCC2CCN(CC3CC3)CC2)cc1 199934637 NKZWKVNTHRPQPT-UHFFFAOYSA-N 458.672 4.307 0 1 JIAF O=C(NCCc1ccncc1)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1 205522830 NCCFERDPDWYDAC-UHFFFAOYSA-N 491.473 4.475 0 1 JIAF O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21 209454708 AZSDCDNUQDIYHT-HSQYWUDLSA-N 468.905 4.413 0 1 JIAF COc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)c(C#N)cc21 220252481 HSLXEAMSRFMXKR-UHFFFAOYSA-N 496.492 4.373 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccccc2F)[C@@]12C(=O)Nc1ccc(F)cc12 299849929 YPGIJVQKJKYNOM-OTNCWRBYSA-N 450.441 4.280 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1 299881621 OHROGAMBIHIDPO-XRTBOVPZSA-N 471.550 4.499 0 1 JIAF CCS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3nc(C(C)C)no3)CC2)c(F)c1 473134965 DNQHWMYRNAVGSL-IEBWSBKVSA-N 465.591 4.447 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)[C@@H](C)C1 473135956 LQYKIFSYTKMCJG-ZDUSSCGKSA-N 459.909 4.309 0 1 JIAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(Br)c(F)c(F)c2[nH]1 587182909 UFGXFWCKRXWKJY-LURJTMIESA-N 467.055 4.322 0 1 JIAF O=C(O)CCC(=O)NC[C@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330203 FYQWKLKKPGHKOU-AZGAKELHSA-N 499.441 4.045 0 1 JIAF O=C1c2ccc(O)cc2OC2([C@H]3COC[C@H]2CN(Cc2ccccc2)C3)[C@H]1c1ccc(F)cc1 587337633 LYQCKVCHCWSALT-YPCDYVTLSA-N 459.517 4.407 0 1 JIAF O=N[C@@H]1CCn2c(O)nc3cccc(c32)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343552 CPVCBAYLMXHBDN-CZSZKKDXSA-N 459.433 4.380 0 1 JIAF COc1cc2c3c(c1)O[C@]1(C(I)=COc4cccc(OC)c41)[C@@H](C2)C3=O 587428706 QFHBNDZBJFCRTI-YUNKPMOVSA-N 462.239 4.016 0 1 JIAF Cc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2[C@H](C(=O)O)n2cncn2)cc1 587623387 RXKLANKMUXSSHE-LJQANCHMSA-N 451.284 4.048 0 1 JIAF CCOc1ccc(-c2nn(-c3nc4ccccc4[nH]c3=O)c(=O)c3ccccc23)cc1OCC 587669767 OMJBMJAMNVKYAS-UHFFFAOYSA-N 454.486 4.087 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763377 YECQKPLKZOGLOT-ZKCQSVRFSA-N 485.394 4.138 0 1 JIAF CCc1cc2c(cc1O)OC(N)=C(c1ncc(C)[nH]1)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587793609 RMOVOEDHJLMVNO-BUBHHJDNSA-N 499.384 4.385 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832823 DAWBGIFWDWPTDS-QKVFXAPYSA-N 450.304 4.002 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N3C[C@@H](C)CS3(=O)=O)c2)N1 587848120 ZRNFJPIGHZLXLH-HKZYLEAXSA-N 467.404 4.172 0 1 JIAF CC(C)S(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21 653842818 FVPJTSVRXNIKNB-UHFFFAOYSA-N 466.529 4.060 0 1 JIAF COc1cc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc(OC)c1O[C@@H](C)C(=O)O 962623176 CLXGNSOTFRIEJP-HLULCQHTSA-N 488.584 4.392 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ncccc23)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645970 UABBQFARZRQOJW-DFHRPNOPSA-N 452.558 4.117 0 1 JIAF C[C@@]1(CCS(=O)(=O)c2ccccc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963188350 WHGMXJHHWZTGDW-HKUYNNGSSA-N 461.889 4.037 0 1 JIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc4snnc4c3)c2)CC1 1772572988 JVMIXKQMZJVNKM-UHFFFAOYSA-N 451.596 4.070 0 1 JIAF COc1ccc(CC(=O)N(CCO)Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1 1772584469 OZDXUAORYIQFSL-UHFFFAOYSA-N 479.573 4.324 0 1 JIAF O=C(NCc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O 1772594148 KZFPJVZEVDVNBB-UHFFFAOYSA-N 464.562 4.456 0 1 JIAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(-c2cccc(C(F)(F)F)c2)c1 1857577796 LXQMNRZCLNMNHU-OAQYLSRUSA-N 491.510 4.220 0 1 JIAF Cc1nc2ccc(-c3ccc(=O)n(C)c3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857588229 KHPQTWMCRGBQDN-CYBMUJFWSA-N 453.468 4.500 0 1 JIAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(C(C)C)c2)c1 1857588532 IIGGRBXQJFVTPK-XMMPIXPASA-N 453.583 4.325 0 1 JIAF CCOCCN[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CCOCC4)[nH]3)c(Cl)cn2)CC1 1857764048 KGVNGRFTDVOMFD-WGSAOQKQSA-N 494.105 4.468 0 1 JIAF CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCOCC5)cc4)c3)ccc12 1857766464 NVGUOWLGKREETI-UHFFFAOYSA-N 482.540 4.476 0 1 JIAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CCC(=O)CCC[C@H](C)CC=C[C@H]3[C@@H]1O 2356328000 MUWRTUOAFXGGOC-JBVYMULPSA-N 479.617 4.068 0 1 JIAF C[C@H]([C@H](O)[C@H](O)[C@H](C)C(C)(C)C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356384706 WJAMDPDVVOJXLF-NEEADTORSA-N 478.714 4.196 0 1 JIAF COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4C(F)(F)F)CC3)n2)cc1 61959843 LSOBZEYJGQWAHQ-UHFFFAOYSA-N 460.456 4.045 0 3 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NC[C@H](O)CC 4212392 XHQBGKXZZQIEDB-PUCZYUMASA-N 485.419 4.367 0 1 JIAF C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 26156426 DGTMIMHRRNWLRG-IYJAJMOOSA-N 452.334 4.390 0 1 JIAF CSc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 29567228 ZSYPGADQMCKYDM-LADVCJOISA-N 461.627 4.335 0 1 JIAF CC(=O)c1ccc(OC[C@H]2CN(C(=O)c3cc(C)n(Cc4cccs4)c3C)CCO2)cc1F 34803637 RXOGAVZZMFTDKW-HXUWFJFHSA-N 470.566 4.476 0 1 JIAF CC[C@H](C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 43742703 WOMCBWAMDPTTPR-WFMHVWNISA-N 475.589 4.447 0 1 JIAF biogenic CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCCOC)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143645 FBUNWYHZQPBLTI-QZTJIDSGSA-N 486.613 4.269 0 1 JIAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144283 DPKKLXKHMJURQQ-UHFFFAOYSA-N 454.571 4.032 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(NCc2ccccc2)nc1-c1cc(OC)c(OC)c(OC)c1 82144557 RHBNTPIWPVWERD-INIZCTEOSA-N 450.539 4.310 0 1 JIAF O=c1[nH]c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2nc1CSCc1ccccc1 82231528 HOAKQYDARWZGCR-UHFFFAOYSA-N 461.566 4.217 0 1 JIAF O=C(NCCCc1nc2nc(N3CCC[C@@H]4CCCC[C@@H]43)ccc2[nH]c1=O)OCc1ccccc1 82231734 XFFDCMOUDMPAHR-REWPJTCUSA-N 475.593 4.336 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(-c3ccccc3F)cc2C1=O 95702604 DNRNPMLKJGJMGB-HHJKRLRDSA-N 497.611 4.147 0 1 JIAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@@H]1CO 95878277 HOUQLVIJHAVUFG-TUSQITKMSA-N 470.541 4.194 0 1 JIAF CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO 95899043 FEKMHVLVYAIVTJ-QZMQVMSPSA-N 467.532 4.102 0 1 JIAF O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c2ccccc12)N1CCC(N2CCCC2)CC1 96284325 DHHJYZJPDYGXTE-UHFFFAOYSA-N 488.676 4.241 0 1 JIAF NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(Cl)c1 96916694 OOXGTQNRDBHNEC-UHFFFAOYSA-N 474.536 4.402 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccnc(F)c4)cc23)c1F 113502737 VXWGODJACAPXND-UHFFFAOYSA-N 474.464 4.425 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)cc1Cl)[C@H](N)CC2 142595619 YSKWESXKUHQVCF-RBBKRZOGSA-N 471.450 4.301 0 1 JIAF COCCOC1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 144219073 YDFJQZPKAKWTDJ-UHFFFAOYSA-N 472.549 4.031 0 1 JIAF O=C1c2ccccc2N(CCCN2CCCCC2)C(=O)[C@@H]1CCCN1CCN(c2ccccc2)CC1 169319116 LAKPNPQQROECFY-HHHXNRCGSA-N 488.676 4.311 0 1 JIAF Cc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c1OCC2(C)C 169702648 FKXAMTIMPDMMIU-UHFFFAOYSA-N 450.535 4.355 0 1 JIAF C[C@H]1CN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)C[C@H](C)O1 204965169 JEWZQZFYIBRIBC-IRXDYDNUSA-N 471.590 4.443 0 1 JIAF Cc1nc(OCc2ccc3ccccc3n2)cc(-n2nc(C)nc2Cc2nc(C)sc2C)n1 205307084 ZRTCOEXBTSMIGN-UHFFFAOYSA-N 457.563 4.465 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O 213848662 BXGDHYRLQOHUCE-JIMJEQGWSA-N 450.579 4.305 0 1 JIAF CCCCC/C=C\C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238746566 XMXZQPNIMGCMHC-PDCICPJBSA-N 498.660 4.059 0 1 JIAF NC(=O)c1ccc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)nc1NCc1cccc(F)c1 261191985 ZMZAKBCAMLVUNN-QAQDUYKDSA-N 468.964 4.329 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5CCCC(=O)CC5)[nH]c4c3)cc2)CC1 586886382 PLPJJABRCOFUIT-NRFANRHFSA-N 473.621 4.222 0 1 JIAF CCOc1cc(/C=C/c2nc3nc(Br)c[nH]c-3n2)cc(Br)c1OC 586978223 NRLUYYWBQPPSFC-SNAWJCMRSA-N 454.122 4.407 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330224 GCYFOOFRWZVEGG-RCZVLFRGSA-N 470.399 4.196 0 1 JIAF C[C@]1(c2cccc(N3C[C@@H](C(=O)O)CC3=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342389 DUSIOMWEXZXGFB-BGRXRSNCSA-N 475.472 4.243 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587437851 LSNPKXGQNQQAHZ-KLHYBKMASA-N 473.566 4.170 0 1 JIAF COc1ccc(Br)cc1[C@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587676485 DUUJHVSZAISBGR-LZVRBXCZSA-N 473.136 4.222 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587743681 OZASOXDROCQXGI-ZLOXQWCVSA-N 490.373 4.284 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\N(C)C)([C@@H]2CN(Cc3ccccc3)CCO2)N1 587770737 SXDYMDHMCXARFE-TXFCIOKBSA-N 488.445 4.294 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1CC(C(=O)O)C[C@H]2CN(C(=O)OC(C)(C)C)C1 587777047 YTRQDKQXNCFPFG-SDPDFLLUSA-N 497.405 4.295 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C12C[C@@H]3C[C@H](C1)CC(n1nnc(C)n1)(C3)C2 587873031 UDASNBQEJWORTH-UPFYTXMWSA-N 450.518 4.019 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1nnc(-c2cc(C)n(C)n2)n1CC(C)C 587873146 VYMHINOJPPPVCX-UHFFFAOYSA-N 497.600 4.477 0 1 JIAF Cc1ccc(C[n+]2cn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@H]34)c3ccccc32)cc1 653802047 NHEYHJWJTSJTNP-WDYNHAJCSA-N 451.594 4.252 0 1 JIAF CC(C)(C)CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F 653847542 SMQPPWBGDWYCFJ-UHFFFAOYSA-N 473.509 4.176 0 1 JIAF COc1ccc2nc(SCC(=O)O)c([C@H]3c4cc(OC)c(OC)cc4C[C@H](C)N3C)cc2c1 962630423 NDZBTOCJBURKIP-LFPIHBKWSA-N 468.575 4.403 0 1 JIAF CCSC[C@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962965987 JKGSTBMUCJNWSY-HQOQDVMHSA-N 489.977 4.093 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(Cc1cccc2ccccc12)C(=O)O 963142880 LOPQLIUTTGHBDK-HOYKHHGWSA-N 468.531 4.065 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(O)cc2I)N1 963190910 YJJHFRKCZONMSV-IUODEOHRSA-N 497.638 4.357 0 1 JIAF N=C(N)c1ccc(COc2ccc3cc(C[C@@H](NC(=O)c4ccccc4)C(=O)O)ccc3c2)cc1 1772596768 KYXYPJOJWDAUNL-RUZDIDTESA-N 467.525 4.129 0 1 JIAF O=C(CCc1nc2cccnc2n1Cc1ccc(F)cc1)N[C@@H](CO)c1ccc(Cl)cc1 1772635306 FYLJXUPWLMKZQB-NRFANRHFSA-N 452.917 4.055 0 1 JIAF CC(=O)OC[C@H]1c2c(C)c(Br)c(C)n2[B-](F)(F)[N+]2=C(C)C(Br)=C(C)[C@H]12 1857764132 XAVHZKZWOPXYBQ-IUODEOHRSA-N 479.956 4.275 0 1 JIAF Cc1c(O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12 1857769455 LCBHERHFOXMRNB-UHFFFAOYSA-N 479.443 4.171 0 1 JIAF COc1ccc([C@H]2Oc3c(I)c(OC)cc(OC)c3C[C@H]2OC)cc1OC 2356283835 CNGZYBVXYGCWJB-IEBWSBKVSA-N 486.302 4.017 0 1 JIAF CN(C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1)c1ccccc1 2356690964 RVCYOAZGVIBKIT-BKSPAHHJSA-N 460.651 4.006 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@H](C)[C@H](O)CCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(CO)CC[C@H](O)C[C@]12O 2356806060 ZZWDFWPXFUBOGD-MONPFJGSSA-N 494.713 4.068 0 1 JIAF Cn1c(O)c(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc3c(c2)OCO3)c(=O)c2ccccc21 3846580 BEQLUZVIZKQVJX-LJQANCHMSA-N 487.468 4.307 0 1 JIAF biogenic CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4296769 LTWRAMMDOXPQIE-GPFNJZLUSA-N 460.933 4.389 0 1 JIAF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1(CO)CCCC1 13776514 WWHBUBCKARODOX-BHDXLSQSSA-N 493.648 4.441 0 1 JIAF CN(C)C[C@H]1CCCN(CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 13975056 VXURXFPUZVZOQH-HSZRJFAPSA-N 469.633 4.494 0 1 JIAF CC(=O)Nc1nc2c(Oc3cc(N4CCN(CCc5ccccc5)CC4)ncn3)cccc2s1 14974177 FDUJRNBVBNVJON-UHFFFAOYSA-N 474.590 4.202 0 1 JIAF O=C1c2cc(Br)ccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(Br)cc21 29211478 UIRWQOJPYZYVQA-GEEKYZPCSA-N 480.108 4.039 0 1 JIAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3cccc4ccccc34)c2s1 34894741 FAXCNWHLDSZHPC-QHCPKHFHSA-N 498.670 4.454 0 1 JIAF O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NC[C@@H](CN1CCOCC1)O2 38149711 YIBPPXKCYWGKQV-IBGZPJMESA-N 495.004 4.273 0 1 JIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3C[C@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@H]35 42807138 XDKZYFZYOVAAKJ-VXVJPEHISA-N 496.644 4.043 0 1 JIAF biogenic,in-vitro O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72176986 HJDJKEABRRDIIR-QYZOEREBSA-N 459.333 4.030 0 1 JIAF COc1cc(-c2nc(N3CCOCC3)ncc2-c2nc3ccccc3s2)cc(OC)c1OC 82167030 OEYQMCXNIYGQTN-UHFFFAOYSA-N 464.547 4.283 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(OC)cc2OC)cs1 82194989 CCUZQVYSNDOJNR-FIKGOQFSSA-N 461.628 4.100 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82199690 NPHWOEBZAVALKC-NJZPMAKVSA-N 480.605 4.080 0 1 JIAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N(C)C2CCCCC2)cc(OC)c1OC 82216578 AMIPACLVYBYSJF-UHFFFAOYSA-N 454.571 4.396 0 1 JIAF O=S(=O)(N[C@H]1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(Cl)s1 95579517 ISKSUBAAYHUDJC-LBPRGKRZSA-N 455.816 4.140 0 1 JIAF O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)Nc1ccc(Br)cc1 95598358 CIOGOZPCCYMRMC-UHFFFAOYSA-N 475.318 4.257 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95679550 JEKSAMHSLKWTTI-MPCDZSKCSA-N 471.642 4.031 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95691251 QXMKZAKCOIHKOR-GNBJCERTSA-N 497.611 4.294 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccc(F)cc4)C[C@H]23)cc1 95875149 IYTVWWNZWZBHQV-JCYYIGJDSA-N 494.632 4.415 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N(C)[C@H]2CO 95878144 AMXNZTGTFWALKK-CHZKFRDHSA-N 482.577 4.064 0 1 JIAF O=c1[nH]nc(COc2c(Br)cc(Br)c3cccnc23)n1-c1ccccc1 96910077 MMBHXQZYIZMLDQ-UHFFFAOYSA-N 476.128 4.213 0 1 JIAF COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1 96937401 IZHDXWHHMHQBQI-SOFGYWHQSA-N 477.956 4.253 0 1 JIAF C[C@]12C[C@@H](NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccc4)CC3)c1)c1ccccc1O2 100808502 NICKNBVVZDCGBA-YWEHKCAJSA-N 468.557 4.419 0 1 JIAF CCC(CC)C(=O)Nc1ccc(N2CCN([C@@H](c3ccccc3)c3ncno3)CC2)c(F)c1 103225296 ZPJMIZVIRIHGIX-QHCPKHFHSA-N 451.546 4.495 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)Cc2ccccc2OC)C1 104551753 KUPUKYZPDIXENP-WYNJNVBPSA-N 470.654 4.451 0 1 JIAF COc1cc(-c2cn([C@@H]3CCc4ccccc4N(CC4(C)COC4)C3=O)nn2)ccc1-n1cnc(C)c1 147359987 ZEEYTCIVXHYJDD-RUZDIDTESA-N 498.587 4.005 0 1 JIAF O=C(/C=C/CNCc1ncccn1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311827 KRYUJFIVSZMANE-HNQUOIGGSA-N 469.933 4.302 0 1 JIAF CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)O)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C 169324325 RGQCVDYMUIHIFN-OXJNMPFZSA-N 461.559 4.371 0 1 JIAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3cccnc3OCCCO)cc2)cs1 169696672 LEFRMCCOAKONPL-GOTSBHOMSA-N 492.597 4.378 0 1 JIAF COc1ncccc1NC(=O)C(C)(C)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1 261179251 VQICKBIEIBEKAP-UHFFFAOYSA-N 470.526 4.001 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 299874171 AXTSTTYANLWPRZ-BPUDTRNYSA-N 452.913 4.291 0 1 JIAF Cc1ccc2c(ccc3nc(-c4cc(S(=O)(=O)NCCCN5CCCC5=O)ccc4Cl)[nH]c32)n1 586944138 LWOZBTOFGTVIFU-UHFFFAOYSA-N 498.008 4.031 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c(-c3sccc3S(=O)(=O)NCc3cccs3)nc2c1 586945775 LXEPMFWMSUNBBO-UHFFFAOYSA-N 467.981 4.271 0 1 JIAF CN1CCN(c2ccc3nc(-c4csc5c4CN(C(=O)OC(C)(C)C)CC5)[nH]c3c2)CC1 587032750 BJDKXVMUGXGQAQ-UHFFFAOYSA-N 453.612 4.336 0 1 JIAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587373067 KWABODZVCXRUFD-ISJBWFOZSA-N 495.528 4.391 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CCCOC)c2ccc(Br)cc21 587456640 AAGBDMYMSVBSDC-HSZRJFAPSA-N 474.351 4.351 0 1 JIAF N[C@H](Cc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)C(=O)O 587574997 HPJBVCSCNHSYON-NUJSINJASA-N 481.504 4.252 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(C)(C)O[C@@H]2[C@@]2(O)C(=O)Nc3ccccc32)N1 587792044 KVXCGDIZRZOSQC-QWDRFQEWSA-N 489.385 4.115 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C 587863187 DPGKSIAKPKHBPP-UHFFFAOYSA-N 498.552 4.381 0 1 JIAF COc1ccc(/C=C\Cc2nc3c(I)cnc(Cl)c3[nH]2)c(OC)c1 587929283 LZIVIUNGLZTQEA-ARJAWSKDSA-N 455.683 4.489 0 1 JIAF CN(CCCCNC(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@@H]1Cc2cccc3nc(O)n(c23)C1 653856253 OJVDNCHTCHUSCE-HSZRJFAPSA-N 466.585 4.380 0 1 JIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccn2)(c2cn(-c3ccsc3C(=O)OC)nn2)N1 962951386 SRIIWZBNECRNSI-YHAMSUFESA-N 484.585 4.208 0 1 JIAF CC[C@]1(c2c[nH]c(C(=O)NCc3ccccc3OC)c2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963641528 XMNRGVYWLHYYAX-CBZJRKILSA-N 463.578 4.158 0 1 JIAF Cc1nn(C)c(C)c1CN[C@@H]1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1 1772590506 MSLKSCXFHOUONY-HXUWFJFHSA-N 484.629 4.052 0 1 JIAF COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(C(F)(F)F)c3)nc12 1772592273 DNOSWGLHBBLEQX-UHFFFAOYSA-N 496.511 4.351 0 1 JIAF Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(Nc3nccc(-c4ccc(O)cc4)n3)ccc21 1772652759 OKAFBKHWRDVDDQ-UHFFFAOYSA-N 455.518 4.280 0 1 JIAF COc1ccccc1N1CCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)cc(F)c2F)CC1 1857645069 FRCRMQRDDHQKDM-UHFFFAOYSA-N 490.510 4.175 0 1 JIAF COc1nc(N(CC(C)C)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1857741893 DHFTZUKKLBRROT-STQMWFEESA-N 455.408 4.341 0 1 JIAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@H](O)[C@@](C)(CO)CC[C@]3(C)C[C@H](O)[C@]21C 1911580000 VDWYJGQUFBNXCV-DQCJCDSKSA-N 490.725 4.054 0 1 JIAF O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1 1911580631 UJZNKWHHQIIKBC-ZIIYYELXSA-N 466.651 4.010 0 1 JIAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)[C@@H](N)COC 2356470902 HSJPSWHAHDWCEF-GOTSBHOMSA-N 455.636 4.221 0 1 JIAF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)[C@](C)(COC(C)=O)[C@H]2[C@@H]3C(=O)C[C@H](C)[C@@H]2[C@@]13C 2356552874 GPLQGWVUGJFPLB-CAZCFJLOSA-N 474.594 4.193 0 1 JIAF COc1ccc(C)cc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C 10013244 ITBCMTQLZOELKS-UHFFFAOYSA-N 474.590 4.291 0 3 JIAF COc1ccc([C@H]2CC(c3ccccc3Br)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958751 NJRARRJQJCIVJC-JOCHJYFZSA-N 486.391 4.461 0 3 JIAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1OC 768052 PTDNBHHXDZDTDR-ZTNFWEORSA-N 481.774 4.090 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 772724 MKYZKAFPJXTPKF-WSTZPKSXSA-N 464.324 4.009 0 1 JIAF CCOC(=O)C1CCN(C2=N[C@@H](Cc3ccccc3)C(=O)N2c2ccc(Cl)cc2C)CC1 9643405 JCNSORBSVNIDNI-NRFANRHFSA-N 453.970 4.237 0 1 JIAF Cn1cc(-c2ccccc2)c2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2 13586579 GVXHSKPNQNLBBI-FQYQUSJJSA-N 454.570 4.097 0 1 JIAF COc1ccc(-c2csc3nc(-c4cccnc4)nc(NCCN4CCOCC4)c23)cc1OC 22341889 BXQSKQNUPLAKMR-UHFFFAOYSA-N 477.590 4.182 0 1 JIAF O=S(=O)(c1ccccc1)N1CCc2cc(O)ccc2[C@@H]1c1ccc(OCCN2CCCC2)cc1 26652771 ITMUPSFMXVHHMX-MHZLTWQESA-N 478.614 4.203 0 1 JIAF O=C1CN2Cc3cc(OCCCC(=O)N(C4CCCCC4)C4CCCCC4)ccc3NC2=N1 26850871 JBWAWWBDNVNJRI-UHFFFAOYSA-N 452.599 4.463 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(CNCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1 28706857 RRFYNWHHWWURDL-SXOMAYOGSA-N 494.657 4.133 0 1 JIAF O=C(OCc1ccccc1)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OCc1ccccc1 28825832 JRYUHVFWRAZZEN-UHFFFAOYSA-N 480.520 4.162 0 1 JIAF COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@H]2OC)cc1 35269564 CVWJKBJRSZXDIW-ZTGHZUDBSA-N 467.562 4.212 0 1 JIAF Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3ccc(C)c(Cl)c3)ccc2n1 40876396 BTCRRPPDWULGHT-UHFFFAOYSA-N 481.000 4.335 0 1 JIAF C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(CNc2ccc(C(=N)N)cn2)c1 43062866 HHFWQMFTPDFWLM-UHFFFAOYSA-N 471.561 4.372 0 1 JIAF in-vitro Cn1nc(-c2ccc(CN[C@@H]3CCc4ccc(O)cc43)cc2)c2cnc(NCCCN3CCCC3)nc21 45200994 KMAAYVDTQGBSLZ-AREMUKBSSA-N 497.647 4.411 0 1 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)cc1 82213245 PQJCKEHXUAJQKY-DSITVLBTSA-N 490.600 4.227 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95687183 OMEUATMRNSVHPN-WWMYMODYSA-N 487.563 4.184 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCCC2)C[C@@H]1C 95688724 AMXKABWGEBMLDF-MHPIHPPYSA-N 471.642 4.031 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95874082 SJEAFXSKFWOEOQ-JIMJEQGWSA-N 460.553 4.344 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1Cl 95894282 LSORUDCULMRQKE-RQTOMXEWSA-N 462.933 4.058 0 1 JIAF Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2[C@@H](O)CCc2ccccc2)CC1 96941798 OTTBAXUHHJYAOQ-NAKRPHOHSA-N 460.618 4.223 0 1 JIAF COc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC 136708578 IBDLDRPGHPIFIP-UHFFFAOYSA-N 469.473 4.238 0 1 JIAF COc1c(NC(=O)N[C@@H]2Cc3ccccc3[C@@H]2O)cc(C2(C)CCOCC2)cc1[C@@H](O)C(F)(F)F 142797229 GFOWXDHPFXLSSK-KAGYGMCKSA-N 494.510 4.139 0 1 JIAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2cccc(Cl)c2Cl)c1 147332676 MAUILWZKUXYPMS-UHFFFAOYSA-N 457.360 4.109 0 1 JIAF CN(C)c1ccc(C(=O)N2CCN(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)cc1 167512741 AKCJXQZUJZYHIP-UHFFFAOYSA-N 469.589 4.263 0 1 JIAF CCCCC/C=C/C=C\C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238745153 XMXZQPNIMGCMHC-HFORNULFSA-N 498.660 4.059 0 1 JIAF O=C(O)C[C@@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(OC(F)(F)F)c1 299839263 SBBQXRAHGMRHHD-LJQANCHMSA-N 465.472 4.383 0 1 JIAF COc1cc(-c2ccc3[nH]cc([S@](C)=O)c(=N[C@H]4CC[C@H](N)CC4)c3c2)cc(Cl)c1O 473215266 DYDNGOSIQJLSCU-PRSFHMQYSA-N 459.999 4.111 0 1 JIAF Cc1cnc2[nH]c(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1 586926644 SGRHDBKWHZMMEB-UHFFFAOYSA-N 456.568 4.107 0 1 JIAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c(O)nc(S)nc4[nH]3)cc2)c(C)c1C 586951187 QGLONTLJQYGPPC-UHFFFAOYSA-N 469.592 4.357 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(=O)N(c2cccc(C(F)(F)F)c2)N=C1C(=O)OC 587464089 IFJAATUXGQRIOE-HSZRJFAPSA-N 490.434 4.033 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(I)cc1C(=O)O)CC2=O 587470164 DXFLKGZZDDIXIY-QGZVFWFLSA-N 452.244 4.354 0 1 JIAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1S(=O)(=O)C(F)F 587558590 XGRLFSQCWCCJMN-XXBNENTESA-N 476.453 4.274 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)n1C 587702036 CQQYPWKNIBTSKO-NSPYISDASA-N 459.306 4.379 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587729568 HKEJUTRGNFJNSX-GTJPDFRWSA-N 452.295 4.293 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587773073 IXROMMFTAFQXJM-WHHNSATMSA-N 497.405 4.279 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(OC)c(C)c4OC)[nH]c3c2)cc1 587786918 HXVSIJONUGZVNA-UHFFFAOYSA-N 453.520 4.365 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 587796115 PGTYKZMTNDIUSO-YUNKPMOVSA-N 453.315 4.215 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 962701646 KKAHMOUASVPWBD-REWPJTCUSA-N 467.459 4.045 0 1 JIAF Cc1nn2cc(Br)cnc2c1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199098 PCFFWCBGUZQHQX-ZFWWWQNUSA-N 489.679 4.161 0 1 JIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1cccc(I)c1)c1ncco1 963633485 IMZAYKIXUNDKRG-ASSNKEHSSA-N 476.314 4.123 0 1 JIAF CCCc1nc(-c2ccc(OCC[C@@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)cc2)no1 1857559833 VNWZKDYHGXLDDI-SFHVURJKSA-N 464.570 4.234 0 1 JIAF O=C1N[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C/C1=C/NCc1ccc(Cl)cc1Cl 1911579881 VCIYQOQLDPZVOX-GWCFYCIZSA-N 473.187 4.479 0 1 JIAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H](C1CC1)n1c(=O)c(-c2ccccc2)nc2ccccc21 95600990 AUHIAMOOBXDHFQ-RUZDIDTESA-N 453.498 4.425 0 3 JIAF O=C([C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F)N1CCOCC1 768683 NVQCGJCSKRWVSE-PKOBYXMFSA-N 467.722 4.192 0 1 JIAF C[C@@H](O)c1cc2c(cc1NC(=O)c1cnn3c1N[C@@H](c1ccco1)C[C@@H]3C(F)(F)F)OCO2 4195623 PUIFCMSZCUVAIO-MAZCYNQFSA-N 464.400 4.171 0 1 JIAF COc1ccc(C2=C(C(=O)O)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(O[C@H](C)CO)cc32)cc1 13473387 RWKYOAIDAXDHKV-PVPMGCCUSA-N 476.481 4.204 0 1 JIAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N2CCC2)c1 13487203 AJVUPTZGRCELSB-AAJARWTLSA-N 492.576 4.371 0 1 JIAF COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ccncc43)cc1)cn2C(=O)N(C)C 13776681 NWXZGUNKHNSQRC-UHFFFAOYSA-N 495.539 4.290 0 1 JIAF O=C(O)C[C@H](O)C[C@@H](O)COc1c(CCCOc2ccc(F)cc2)cccc1C1CCCC1 26748717 YFQZTQGQVGCBDI-FGZHOGPDSA-N 460.542 4.460 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CCCC3)c3ccccc23)CC1 35242660 UEPSIVUUIZKFBU-UHFFFAOYSA-N 471.623 4.038 0 1 JIAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(C(N)=O)ccc2n1-c1ccccc1 43206834 JQRKLXIVOQTTJS-UHFFFAOYSA-N 472.520 4.015 0 1 JIAF COc1ccc(NC(=O)c2cn(-c3ccc(C(C)(C)C)cc3)nc2C)cc1N1CCN(C)CC1 45168877 CFJZWGZVLLDTRK-UHFFFAOYSA-N 461.610 4.491 0 1 JIAF CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 45374156 SWEZRIWMOXWKPT-JOCHJYFZSA-N 460.622 4.038 0 1 JIAF CN1CCC(Nc2cccc(S(=O)(=O)Nc3c(F)cc(F)cc3Br)c2)CC1 58603693 GLMVAEKYASZBNC-UHFFFAOYSA-N 460.344 4.034 0 1 JIAF O=C(N[C@H]1CCNC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 62225200 ZVTZFKMWQGHVAW-SFHVURJKSA-N 481.387 4.407 0 1 JIAF CN(c1cc2ncc(=O)[nH]c2cc1NC(=S)NC(=O)/C=C/c1ccccc1)C1CCCCC1 72106819 LZYYJHJWZWRHKJ-OUKQBFOZSA-N 461.591 4.218 0 1 JIAF COc1ccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)cc1 72177107 PJURHUFBDVJTGY-HOYKHHGWSA-N 456.546 4.271 0 1 JIAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2)no1)C(=O)O 84714618 UTXPGRPOSIVTAF-IBGZPJMESA-N 458.421 4.103 0 1 JIAF COc1ccc(COc2c(OC)c(OC)cc3c2C(=O)[C@@H]2[C@H]3Nc3ccccc3[C@@H]2C(=O)O)cc1 95587252 GYTNIIRKFVOTFH-PMVMPFDFSA-N 475.497 4.439 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95687533 QEKLYLLEAKQNJC-RLSLOFABSA-N 467.610 4.041 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)C[C@]4(O)C(=O)[C@@]13C)C2(C)C 96927189 QIOHKPDNCSVMPP-WBJMDTBKSA-N 496.644 4.036 0 1 JIAF CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 137157998 XZSJLCXOXRACAO-UHFFFAOYSA-N 479.968 4.087 0 1 JIAF COC(=O)[C@H]1[C@@H](O[C@@H](c2ccccc2)c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C 169314018 YNLQRXLPKBOEEW-KGWSWXIGSA-N 491.369 4.422 0 1 JIAF COc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5OC)c(=O)c34)C2)cc1 200504988 VOPCEEALQUTYHL-LJQANCHMSA-N 461.587 4.171 0 1 JIAF Cc1nn(C)c2c1C[C@]1(CC2)Cc2ccc(-c3cc(F)cc(Cl)c3)cc2[C@]12N=C(N)N(C)O2 201231009 FCZVBDJQRVNDRJ-LOSJGSFVSA-N 465.960 4.264 0 1 JIAF CS(=O)(=O)c1ccc(-c2ccc(CNS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)cc2)cc1 203655619 BZCMUSNKWOWWJI-UHFFFAOYSA-N 474.991 4.370 0 1 JIAF CN1CCc2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)ccc2C1 207560649 CFWXZHDGAIFOMS-UHFFFAOYSA-N 469.511 4.040 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ncc(Oc3ccc(F)cc3F)cn2)n1 221132472 RGTTYTDAHHXXTQ-CXAGYDPISA-N 456.453 4.491 0 1 JIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccccc1C(=O)N(C)C 261145823 NVLVJRNLYUNTSA-FQEVSTJZSA-N 481.936 4.058 0 1 JIAF O=C(c1cccc(F)c1-c1ncccn1)N1C[C@H]2C[C@H](Oc3ccc(Br)cn3)[C@H]1C2 261182011 WHPVXNLPYOHPJB-XWIAVFTESA-N 469.314 4.122 0 1 JIAF CC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988387 QOKNWVVJZIITEH-HXUWFJFHSA-N 462.461 4.121 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)[C@@H]1c1ccc(F)cc1 587333354 CTUMXSPAGHPAMI-WHCXKFMVSA-N 491.471 4.125 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)ccc3ncc(I)n13)O2 587387439 RMJHKGWLZRISAG-CYBMUJFWSA-N 453.667 4.189 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)cnc2c1OCCO2 587538682 BGAQFBZSTRPXPY-LPHOPBHVSA-N 456.248 4.024 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587684351 WBHGRNXNZNTZFT-YYSFKGJASA-N 454.137 4.389 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587727609 OMBSGJRNGMCYOE-LAJNKCICSA-N 452.295 4.293 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587736091 YTOZFNNGLNXFEX-LFVRLGFBSA-N 478.381 4.194 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(C[C@H](N)C(=O)O)cc2)N1 587745444 JSBFCJHTAPDIBW-JQRIVJTKSA-N 483.381 4.369 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 587839451 HAAIJXKQLVJPOC-SZNDQCEHSA-N 463.372 4.424 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccn(Cn2nc(C)c(Cl)c2C)n1 587861408 OWNQDZPKMSFXDQ-UHFFFAOYSA-N 478.862 4.435 0 1 JIAF CC1=CC[C@@H]2[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2 653782608 TXWMHOWQHXLYRF-XTADJAQGSA-N 456.579 4.406 0 1 JIAF CCOC(=O)[C@@]1(c2ccc(Br)c(F)c2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962626967 KEXDLRYFQCDAOU-MCMMXHMISA-N 466.347 4.289 0 1 JIAF O=C1c2ccccc2[C@@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(CO)ccc21 963193541 KFTBBPRWCSXZMZ-YADARESESA-N 487.861 4.286 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2c(Br)cccc2Br)N1 963238475 ZFVRHBUPBSKTFQ-FUHWJXTLSA-N 462.141 4.448 0 1 JIAF C=CC(=O)N1CC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5cccc(Cl)c5)cc4)nn32)C1 1772582966 SEQPLAXMFMELBQ-HXUWFJFHSA-N 477.952 4.096 0 1 JIAF CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc(C(=O)Nc3ccccc3)[nH]2)c1 1857756796 ZSYBJWICDXBRQL-UHFFFAOYSA-N 453.930 4.230 0 1 JIAF CC=C(C(C)C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356578770 DXUFRIYNOOTWEO-VOEXFNKTSA-N 476.698 4.116 0 1 JIAF CCCN(CCC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 2498712 LSMVYHSHACITNI-CLJLJLNGSA-N 460.622 4.327 0 1 JIAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4045152 VRTTYLGRANZVDA-UYILYCRRSA-N 461.965 4.160 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc4ccccc4c3)=NO2)cc1 13489918 RSGJKLIEVMYCJC-DEOSSOPVSA-N 471.538 4.286 0 1 JIAF O[C@H](COc1ccc2cccnc2c1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22934084 HKYYWQRYCVLVFC-SANMLTNESA-N 453.586 4.382 0 1 JIAF CC(C)N(CC[C@](CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)C(F)(F)F 26268939 YOOGFTAVYPSMTI-NRFANRHFSA-N 461.956 4.129 0 1 JIAF CN1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4SCc4cccnc43)CC2)CC1 26571905 RLDKSMWNRZTDIS-VWLOTQADSA-N 471.070 4.306 0 1 JIAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2Cl)C1 27524807 KIXULFKHMUFDSI-GFCCVEGCSA-N 479.886 4.195 0 1 JIAF Cn1c(=O)cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(OC(F)(F)F)ccc21 36126672 FQKQTHDSMSDWPI-UHFFFAOYSA-N 475.467 4.242 0 1 JIAF COc1ccccc1N1CCN(C[C@@H](O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1 40405024 FQLKGXYFBYVAEC-JOCHJYFZSA-N 486.568 4.031 0 1 JIAF O=c1c2ccccc2c(S(=O)(=O)c2ccc(Br)cc2)c(O)n1Cc1ccccc1 40505204 DCIRDYXVPMLUQJ-UHFFFAOYSA-N 470.344 4.351 0 1 JIAF COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN(C)C)csc3n2)cc(OC)c1OC 40951385 YXXHUVBIYMHRGH-UHFFFAOYSA-N 466.563 4.403 0 1 JIAF O=P(O)(O)[C@H](CCCc1cccc(Oc2ccc(-c3ccco3)cc2)c1)S(=O)(=O)O 40951939 LWPTUYFIMMGMEV-FQEVSTJZSA-N 452.421 4.453 0 1 JIAF COc1cc2nc(N3CCN(C)CC3)nc(NCCc3ccc(Cl)cc3Cl)c2cc1OC 82131286 VCUILTAZFSWCFP-UHFFFAOYSA-N 476.408 4.360 0 1 JIAF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCOCC4)nc3-c3ccco3)s2)c1 82165768 OTZPAJTXNBJXHF-UHFFFAOYSA-N 450.520 4.381 0 1 JIAF Cn1cc(C2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1 95561689 HPOMENOMMOWITC-XMMPIXPASA-N 492.562 4.343 0 1 JIAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)C1 95582679 OVJNBUHFUXMEOL-NRFANRHFSA-N 460.511 4.342 0 1 JIAF CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1Cc1ccccc1 95596671 SBQOIZUSKSEDBQ-UHFFFAOYSA-N 465.546 4.272 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95679890 BUUYOOGARHUGOJ-LZJCXSABSA-N 497.611 4.294 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@H]1CN(C)C 95846153 INADRKJOEXIRSH-DGUDUIIESA-N 490.604 4.266 0 1 JIAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904711 QOZXZLIIDCIPSM-VTZPFEBOSA-N 493.510 4.467 0 1 JIAF Cc1nn(Cc2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)c(C)c1CC(=O)O 96922304 MDZHJNBQGUDARS-UHFFFAOYSA-N 468.362 4.283 0 1 JIAF Cc1cccc(C(=O)NC(C)C)c1NC(=S)NC(=O)c1cc(Cl)nn1-c1ncccc1Cl 103203401 FUUZERJUCZGVQM-UHFFFAOYSA-N 491.404 4.148 0 1 JIAF CCCCc1ccc(Oc2ccc(CC[C@](N)(CO)COP(=O)(O)O)c(Cl)c2)cc1 103301162 BZBQVIMBYAUFTJ-NRFANRHFSA-N 457.891 4.207 0 1 JIAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 169295394 QLBBWWUOSBXYAX-MWJQJBPESA-N 495.667 4.227 0 1 JIAF Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](C(=O)N3CC[C@@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)c1 205484628 FPPGZNGQMWBSOU-TXNHNGTOSA-N 496.673 4.289 0 1 JIAF COc1cc(C(=O)Nc2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)cc(OC)c1OC 207443809 KSVXTQHGSHUGTF-UHFFFAOYSA-N 460.508 4.114 0 1 JIAF COc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)ccc1C 299820745 IKXVMZAMVPJCJU-RUZDIDTESA-N 452.432 4.234 0 1 JIAF O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 474607840 KGSZZVYNXYDZEW-AREMUKBSSA-N 467.013 4.026 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586935651 FQKNKPPXFFMLSX-SNVBAGLBSA-N 468.288 4.306 0 1 JIAF Nc1nc(Cl)c2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2n1 587111125 ORDXAZSARCXJKE-UHFFFAOYSA-N 488.779 4.503 0 1 JIAF O=C1c2ccc(O)cc2OC2(CCN(c3ncc(Br)cn3)CC2)[C@H]1c1ccc(F)cc1 587324758 UJEGQODTDVGGGO-FQEVSTJZSA-N 484.325 4.482 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc4c(cc32)OC(F)(F)O4)[C@H]1c1ccc(F)cc1 587328756 CLCOKSXQSWYXTM-SIKLNZKXSA-N 455.344 4.059 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(Br)c(OC)c2F)CC(=O)c2cc(C)cc(N)c2O1 587382305 PKICMQMBPFQOAB-OAQYLSRUSA-N 466.303 4.301 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1cc(C(=O)OC)ccc1C(=O)OC)CC2=O 587468716 ALYFMYJPSWEBJZ-QHCPKHFHSA-N 463.486 4.415 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517831 WAGRVVNWFXWKFF-FIPFOOKPSA-N 477.557 4.491 0 1 JIAF COC(=O)[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587518239 DDMJNCPWJWJBNC-RLSOBNFESA-N 455.551 4.230 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(F)ccc(Br)c12 587570222 NOOSKCBQIGTDGK-IERDGZPVSA-N 456.223 4.103 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC(=O)N2CCCCC2)cc1 587595073 OLDCHOPRYQJUKE-SQHAQQRYSA-N 459.498 4.486 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4cc[nH]c4)[nH]n3)c(=O)c3ccccc23)c(O)c1 587667482 KSIJLHHNPBSRHK-UHFFFAOYSA-N 468.517 4.022 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cn4c(C)cccc4n3)c(=O)c3ccccc23)c(O)c1 587668105 ZWAAZULXSVNZIG-UHFFFAOYSA-N 467.529 4.260 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(Cl)ccc12 587700154 RWOGYRMREYWMGV-FVINQWEUSA-N 451.723 4.438 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1O 587728579 SWZAOWLRPZDUPP-AUADJRAKSA-N 495.295 4.301 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(N)c(N)c12 587745851 KMIPZHRGTNWROB-RULNZOCKSA-N 452.327 4.123 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587765481 CNCFTIJZWLPPMX-QJQUAVMFSA-N 472.402 4.424 0 1 JIAF CCCCNC(=O)c1cccc(OCC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c1 587868160 VZBWFEFCSCMXSD-UHFFFAOYSA-N 476.455 4.222 0 1 JIAF C[C@]1(c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962892496 GACRBFZXVDWRQU-GMAHTHKFSA-N 474.941 4.142 0 1 JIAF COc1ccc(NCC[C@@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963548109 FCRMIVAMVSXJSF-NVQXNPDNSA-N 450.510 4.193 0 1 JIAF C[C@@]1(c2cc3c(s2)CCCC3)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963670261 YYCGVDSZXWYSRM-LXWOLXCRSA-N 490.625 4.004 0 1 JIAF CCC[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)C(=O)O 1772575146 NSSISFSUFSPGSK-JDOCAMNKSA-N 464.606 4.445 0 1 JIAF Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@@H](O)C3)cc2)c1 1772606832 SEXQYDWLUQKHJQ-XMMPIXPASA-N 451.588 4.115 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NC[C@@H]1CCOC1)C3 1857628264 NBRABEWKDNLMIW-PKOBYXMFSA-N 475.614 4.152 0 1 JIAF O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 1911573641 ZTEPHOYXWWHRDM-ZIIYYELXSA-N 477.571 4.419 0 1 JIAF CO[C@H]1O[C@@H](OC)C2=C3[C@@]1(C)CC(C)(C)[C@@]31Oc3c(c(=O)oc4cccc(O)c34)[C@@H]1C[C@@H]2C 2356395991 ZVJWMJZJFIRDRA-IEBPZGRCSA-N 454.519 4.461 0 1 JIAF CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)O[C@@H](C)[C@H]1N 2356728053 XNPZZOKPHOMJPJ-ZNTPQRTASA-N 477.686 4.212 0 1 JIAF Cc1ccc(OC[C@@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)C[C@@H]2Oc2ccc(C)cc2)cc1 5833652 SVNDYEFTLZCTEX-SLFFLAALSA-N 465.941 4.493 0 1 JIAF CC(C)(C)OC(=O)N(CCCCNC(=O)c1ccccc1)CCCNC(=O)c1ccccc1 5834303 RXBQKHVFBPJZAP-UHFFFAOYSA-N 453.583 4.254 0 1 JIAF CCSc1nnc(C(F)(F)F)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 13825609 RSPASKIUYBLNFR-UHFFFAOYSA-N 450.442 4.408 0 1 JIAF Cc1cc(NCCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 28570725 LGMXSRRDGDVUCC-UHFFFAOYSA-N 462.472 4.433 0 1 JIAF COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc(O)cc1)C(C)=O 29396402 AZOOLIZKQZIUBQ-DEOSSOPVSA-N 485.584 4.201 0 1 JIAF CN(C[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCC1 29406429 ODSKHBXLHLMOTH-OAQYLSRUSA-N 461.610 4.431 0 1 JIAF COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)Cl)CC2)c(F)c1 35090695 NIWOKCBFTVDLIB-LLVKDONJSA-N 486.849 4.076 0 1 JIAF CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC(C)C)C4)C3)s2)cc1 36151847 VDFNZCNVABZJBB-YADHBBJMSA-N 468.667 4.316 0 1 JIAF COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)cc(OC)c1OC 72126289 FPXBYWAERRTJLB-UHFFFAOYSA-N 451.504 4.232 0 1 JIAF CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3cc(C(=O)N(C)C)ccc3Cl)sc1-2 72173522 DQUCUUWRHZZMNA-UHFFFAOYSA-N 498.004 4.341 0 1 JIAF Ic1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)o1 73162733 WJBRHLFTGSNGLP-UHFFFAOYSA-N 452.273 4.405 0 1 JIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 73165218 IKJZLFTZCFPOCO-SANMLTNESA-N 494.582 4.338 0 1 JIAF CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc3ccccc3c2)s1 82156236 MCCCQHVAQWKHOK-UHFFFAOYSA-N 450.564 4.415 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2C[C@@H]2CCCO2)cc1 82179168 AOWLPEAYXAJTMY-NRFANRHFSA-N 457.534 4.379 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95690965 QXMKZAKCOIHKOR-UYXZNNOOSA-N 497.611 4.294 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1cccc(F)c1 95733199 SHPIGGYHGMASQB-RHGYRFJNSA-N 496.583 4.172 0 1 JIAF COC(=O)[C@@H](N)CCCCNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 96316665 ZCHAVCZESYVIJN-ZFMYMIRLSA-N 488.713 4.349 0 1 JIAF Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cnccc2N2CCOCC2)s1 96927963 FMPGVEXFSHPKCI-UHFFFAOYSA-N 462.575 4.100 0 1 JIAF CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(o/c(=C\c3ccc(Cl)cc3)c2=O)=N1 103186659 QOSGTPYFCAVCLQ-FOOJEKODSA-N 469.928 4.059 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CC(C(=O)N4CCC4)C3)no2)cc1C#N 202710183 WYTSPARTTKFWLO-DEOSSOPVSA-N 483.572 4.214 0 1 JIAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4cccnc34)cc2)CC1 220562973 CKNQLFJWYBBLRM-UHFFFAOYSA-N 485.581 4.188 0 1 JIAF CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 261121383 JNPWHXLRBKEIPP-RZDIXWSQSA-N 451.445 4.457 0 1 JIAF CCS(=O)(=O)c1cccc(Cc2nc3c(Br)ccc(Br)c3[nH]2)c1 586922583 PWCLMFSQLLVORU-UHFFFAOYSA-N 458.175 4.472 0 1 JIAF O=S(=O)(/C=C/c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)c1ccccc1 586924673 SVTSHBOVOXIDGF-OUKQBFOZSA-N 473.963 4.462 0 1 JIAF COc1cc(OC)c2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc2c1 586977441 GRJAPYFYRDQYBO-LBPRGKRZSA-N 471.149 4.053 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C(F)(F)F)ncc5[nH]4)nc3n2)cn1 587128932 UJDNGOMQJXLMCE-UHFFFAOYSA-N 477.401 4.021 0 1 JIAF Cc1c(Br)cnc2[nH]c([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc12 587171379 XWYOQSPSYHIZOS-SFHVURJKSA-N 475.343 4.236 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336769 AMYFAFALVGMKSX-LEAFIULHSA-N 487.483 4.410 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1c(C(C)(C)C)[nH]c4ccc(S(=O)(=O)N(C)C)cc14)[C@@H](C2)C3=O 587447536 BNRAONUOPUDXDM-GAJHUEQPSA-N 468.575 4.213 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587495992 GJSRVPUKZPXHCE-QHCPKHFHSA-N 457.320 4.321 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545058 GHYZSJDBOGILQS-PXDATVDWSA-N 466.873 4.425 0 1 JIAF COC(=O)c1noc(C)c1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585324 DFUBQKJAEXUXEY-QFQXNSOFSA-N 457.438 4.381 0 1 JIAF COC(=O)[C@@]1(Cc2c(C)[nH]c3cc(Cl)c(F)cc23)CN(C(=O)OC(C)(C)C)CCC1=O 587632348 UYNWFKJPOGJYEK-QFIPXVFZSA-N 452.910 4.181 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cn(C)c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587758976 RNPQPADGEHCABJ-JCQPUDPBSA-N 473.342 4.255 0 1 JIAF COCC(=O)N1CCCCCCCCN(C(=O)COc2ccc3c(c2)OCCO3)Cc2ccccc21 618017405 QBQPAYOADXKSDD-UHFFFAOYSA-N 496.604 4.199 0 1 JIAF COc1ccc(Br)nc1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191209 ZCKWXPKUZYFFNT-FZMZJTMJSA-N 465.653 4.213 0 1 JIAF COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)=C[C@@]21N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963467820 HQQLRLTWVTZKPX-RBTNQOKQSA-N 489.524 4.002 0 1 JIAF COc1ccc([C@H]2CC(c3c(C)oc4c(OC)c5occc5c(OC)c4c3=O)=NN2)cc1OC 1772621311 YTYCPXOEANWMNK-OAHLLOKOSA-N 464.474 4.321 0 1 JIAF CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1 1772636285 QBOZJFMLNMFACS-UHFFFAOYSA-N 457.935 4.234 0 1 JIAF Cc1ncoc1-c1nnc(SC[C@@H](O)CN2CC[C@@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C 1772639109 GNVATANRVUMZDM-NPPFBWRTSA-N 493.555 4.130 0 1 JIAF O=C(C1CCN(c2cc(Oc3cccc(F)c3F)ncn2)CC1)N1CCc2ccccc2C1 1772639428 FJUWCHUKTODTLJ-UHFFFAOYSA-N 450.489 4.348 0 1 JIAF O=C(NCc1ccccc1)c1cn(CCCCc2cc3cc(Cc4ccccc4)nc-3[nH]n2)nn1 1857540434 DAQXMSYRIRRRNL-UHFFFAOYSA-N 465.561 4.045 0 1 JIAF CCCSc1nc(NCCNC(=S)Nc2ccccc2)c2nnn(CCc3ccccc3)c2n1 1857639863 PAKYBLRAUWKHNR-UHFFFAOYSA-N 492.678 4.365 0 1 JIAF O=C(O)C[C@@H](NS(=O)(=O)c1ccccc1Br)c1ccc(Cl)cc1Cl 1857748464 GPAFIMCCEYQHCQ-CYBMUJFWSA-N 453.141 4.250 0 1 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61926926 BXZFVHGRLRFKAN-VWLOTQADSA-N 482.989 4.046 0 3 JIAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61930738 ATDNGHLYSHNWQW-HXUWFJFHSA-N 489.808 4.076 0 3 JIAF COc1ccc([C@H]2ON=C(S(=O)(=O)c3ccccc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1O 6718461 AONHSNVASAJELB-DHIUTWEWSA-N 499.541 4.069 0 1 JIAF C/C(=C(/F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2ccnc(N)c2c1 13444909 SIQLZBWCHLFTRE-HAHDFKILSA-N 476.533 4.471 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)nc2n(CCC)c1=O 13679032 YDLQRGLBZOEJGX-UHFFFAOYSA-N 495.967 4.044 0 1 JIAF CCCc1nc(-n2cccc2C=O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832372 ARRMWIVDLZMNDS-UHFFFAOYSA-N 481.516 4.032 0 1 JIAF CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 34312228 GTHAOZQJYKITBT-SFHVURJKSA-N 475.438 4.059 0 1 JIAF COc1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1 43017351 AQIABZRVTYPRIL-QFIPXVFZSA-N 451.592 4.076 0 1 JIAF Cc1c(N2CCOCC2)cccc1N1CCN(C(=O)c2c(Cl)cc(Cl)cc2Cl)CC1=O 59298813 CVKKVKXBYIBFAA-UHFFFAOYSA-N 482.795 4.281 0 1 JIAF COc1cc2oc3c(c(=O)c2c(O)c1CC=C(C)C)C[C@@H](C(C)(C)O)Oc1cc(O)ccc1-3 59762300 AZRHPJPAQJTIOC-NRFANRHFSA-N 452.503 4.463 0 1 JIAF biogenic CCNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2 64548373 ZSTJQHAVFLYDJB-UHFFFAOYSA-N 454.518 4.109 0 1 JIAF CC1(C)CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1 66113015 KQDFWEOLSLYTJB-UHFFFAOYSA-N 453.675 4.337 0 1 JIAF Cc1cccc2c1[C@H](C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O 68196746 NARGIHUYNYFIGB-JOCHJYFZSA-N 469.463 4.345 0 1 JIAF CCCCOCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82068960 HLGBTTKBTKEHDP-HSZRJFAPSA-N 463.578 4.314 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 82197972 BYXFAQPXEPMZCJ-QCJWJUKGSA-N 477.649 4.214 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198115 PVHCVWRROHAVCD-GOTSBHOMSA-N 491.588 4.375 0 1 JIAF COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)c(CN)o2)c2ccc(C(F)(F)F)nc12 84618713 KQYBFXSWGUYESV-UHFFFAOYSA-N 474.414 4.445 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCc1ccccc1)[C@H](C)CO2 95687086 MUZSUMAYYRPTFF-IPVFLDMMSA-N 481.637 4.084 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CC2CCCC2)C[C@@H]1C 95688723 AMXKABWGEBMLDF-CEYNDMKZSA-N 471.642 4.031 0 1 JIAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccs5)CCCCN4[C@H]3CO)cc2)c1 95874569 XQRLPPPQDJOZNQ-USZFVNFHSA-N 482.671 4.337 0 1 JIAF COc1ccc2[nH]cc(C3CCN(CCN4C(=O)C[C@H](c5c[nH]c6ccccc56)C4=O)CC3)c2c1 96909353 BXVCTXVNWWPOKV-JOCHJYFZSA-N 470.573 4.380 0 1 JIAF Cc1ccccc1OCc1nnc(S)n1N1C(=O)CS[C@@H]1c1c[nH]nc1-c1ccc(Cl)cc1 103199813 DYRUWWYIHKGRLC-OAQYLSRUSA-N 499.021 4.408 0 1 JIAF O=C(O)Cc1ccc(Nc2nc(-c3cc4ccccc4s3)nc3c2S(=O)(=O)CCC3)cc1 103259204 SMGWADZARUCRCZ-UHFFFAOYSA-N 465.556 4.449 0 1 JIAF O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@H]2CO)CC1 103279500 IYFMDEXTMXBWHJ-QHCPKHFHSA-N 480.008 4.179 0 1 JIAF NC(CO)(CO)CN1CCc2cc(CCc3ccc(-c4ccccc4C(F)(F)F)cc3)ccc21 114102355 PDQFHMIHPJQRIP-UHFFFAOYSA-N 470.535 4.202 0 1 JIAF Fc1c(Cl)cccc1O[C@H]1CC[C@@](Cc2cccc(Nc3cc[nH]n3)n2)(c2nn[nH]n2)CC1 116365237 RPMDNLSTGYONBC-VVONHTQRSA-N 468.924 4.356 0 1 JIAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3cc4ccccc4o3)CC2)C1 118805714 NDRFHXUVPHBSHC-UHFFFAOYSA-N 492.587 4.157 0 1 JIAF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[18F] 139970894 OJKUREGQWWDLDK-PWXBXJOXSA-N 481.574 4.434 0 1 JIAF COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)[C@@H](C)Cc2ccccc2)s1 148779783 BCRHPIFEIDKGNM-YAZIDRQLSA-N 477.573 4.499 0 1 JIAF Cc1c(C)c2c(c(C)c1O)[C@H](CN(C)CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 169365115 ICIVVTHCJYUIFR-SFTDATJTSA-N 498.645 4.477 0 1 JIAF C[C@H](NC(=O)C(F)F)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709511 ONYMAGUNQZMDCR-QOKNQOGYSA-N 467.463 4.216 0 1 JIAF NC1=N[C@@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3CC3)cc12 205155091 JFSCCWWMACKVSV-DEOSSOPVSA-N 461.909 4.344 0 1 JIAF CC(=O)N1C[C@H](Nc2nc3ccc(C)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1 206697569 OHJAFPHKQIRVIC-DQEYMECFSA-N 454.530 4.407 0 1 JIAF COCCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCCC4)c23)C[C@@H]1C 261112060 IEVBYXICRFDMFC-IBGZPJMESA-N 479.625 4.287 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 299874681 BULWJHSPBMXHHX-RXTZQXTGSA-N 498.664 4.261 0 1 JIAF COC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2c1OC 586968876 RHSQUKLGEHDUEE-GASCZTMLSA-N 493.589 4.207 0 1 JIAF Cc1cccc(C(=O)[C@@]2(c3ccc4ncnn4c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587346753 NBDHZINZXKFZIL-NAKRPHOHSA-N 494.482 4.415 0 1 JIAF COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509987 VEYZMIPDSDYGOL-DEOSSOPVSA-N 486.446 4.254 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Br)cc(F)cc12 587568928 GHWMRAYROQLWGB-KKSFZXQISA-N 456.223 4.103 0 1 JIAF Cc1nn(C)c2nc(C3CC3)cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c12 587655768 ANUFRTIEXVDXJT-UHFFFAOYSA-N 471.467 4.498 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(C(F)(F)F)n[nH]3)c(=O)c3ccccc23)cc1OCC 587669983 XKVYJDNUTGOXBM-UHFFFAOYSA-N 472.423 4.291 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)cnc3c2OCCO3)N1 587684240 PABQGZQATQWCEY-ANRSDYALSA-N 458.125 4.141 0 1 JIAF COC(=O)[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587685741 YPMMMUDMORJBIH-MLCYQJTMSA-N 457.137 4.302 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587766647 GYZXZDDMIQPOER-YLOOVGJNSA-N 468.411 4.404 0 1 JIAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](c2cccc(CN3CCCC3)c2)(C2CC2)N1 962647083 XPYFTMFDILDHDQ-VWNXMTODSA-N 460.496 4.434 0 1 JIAF COc1cccc(I)c1[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962732323 ZNUANYQAZADWHV-CZUORRHYSA-N 461.221 4.035 0 1 JIAF O=C(O)[C@@H]1CC[C@H]([C@@]2(c3cccc(F)c3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)C1 962976703 NXZBGHQSMXIWCU-NIHUINPGSA-N 453.844 4.101 0 1 JIAF COc1cccc2cc3c(nc12)[C@]1(CCCc2oc(=O)c(NC(=O)c4ccc(C)cc4)cc21)NCC3 963046528 KDMDPESAPYQOCY-GDLZYMKVSA-N 481.552 4.483 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1cc(C(C)C)n(C)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777237 ODVRYUQDGXHJHF-RUZDIDTESA-N 486.572 4.399 0 1 JIAF COc1cccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)C[C@@H]3Cc3ccccc3)cc12 1857571036 ZOPHBYHHUNIZEU-QFIPXVFZSA-N 453.542 4.272 0 1 JIAF CO[C@@H]1C[C@H](O[C@@H]2CC[C@@]3(C)[C@H]4C[C@@H]5CO[C@@]6(C)O[C@@]7(CC[C@H]6[C@@H]57)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@@H]1N 2356540422 WWFKELYBJISZRC-ZASSJHIWSA-N 475.670 4.243 0 1 JIAF CCCCC[C@H](C[C@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O 2356862606 DHSIUDPTOHZOET-YADHBBJMSA-N 473.590 4.116 0 1 JIAF CC1(C)C[C@H](NCc2cccc(C(F)(F)F)c2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 776102 CPLOVZJJSDVBMD-QFIPXVFZSA-N 491.554 4.159 0 1 JIAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)cc1 786210 XGUGUUIELZWCAC-VXQMPNGUSA-N 498.627 4.378 0 1 JIAF CC(C)(O)c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1 13521156 BVXOJUBMZXXUTK-HXUWFJFHSA-N 456.489 4.460 0 1 JIAF COc1cccc(NCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1 13815606 HSKJJBDJDFTTFR-UHFFFAOYSA-N 458.359 4.229 0 1 JIAF CCOc1ccc(CC(=O)N2CCc3cc(OC)c(N4C[C@H](C)N(C)[C@H](C)C4)cc32)cc1Cl 28960686 NXFLOCZVSFOJDQ-HDICACEKSA-N 472.029 4.408 0 1 JIAF CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C2CCN(C)CC2)CC3)cc1 49089677 ZYCQPGXVJBKVKJ-UHFFFAOYSA-N 455.668 4.325 0 1 JIAF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](c1cccc(OCC(=O)O)c1)N1CCCC1 64549228 HXZQNDWPQXTFBA-JOCHJYFZSA-N 451.350 4.252 0 1 JIAF O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(C(F)(F)F)cc1 64559044 DECNPECQRSUCSE-UHFFFAOYSA-N 487.503 4.481 0 1 JIAF CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2 66156940 FWWUYRLLSPCLDO-UHFFFAOYSA-N 455.461 4.098 0 1 JIAF COc1ccccc1N1CCN(C[C@@H](F)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1 71317970 DXTFDOIEUMNMMV-QHCPKHFHSA-N 462.569 4.037 0 1 JIAF O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCOCC1)Nc1cc(F)cc(F)c1 72125878 ZECWXZXMXBVQIW-UHFFFAOYSA-N 451.473 4.287 0 1 JIAF COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C 95593228 IUALNCAOZRGKHL-UHFFFAOYSA-N 453.543 4.100 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(Cc2ccc(Cl)cc2)CC1 95661671 DFAYAXVRPWDRFX-XMMPIXPASA-N 482.024 4.270 0 1 JIAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@H]1CO 95676854 HUTGYGSTODGUGG-ZLNRFVROSA-N 478.549 4.017 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H]1C 95681129 CMBSHFBEZXMTSI-MPCDZSKCSA-N 485.600 4.294 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C 95690564 QPDYUGYUVJBCGY-RRQZXNHTSA-N 485.600 4.294 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O 95702394 DMMXCSAWZFJMNJ-UBVUMUDRSA-N 499.611 4.244 0 1 JIAF Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)ccc2C)n(C)n1 96916320 DQZSOFAJIHPNNJ-UHFFFAOYSA-N 462.535 4.435 0 1 JIAF O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1 101641421 SKYNZGWJAKYURD-WZYRSQIMSA-N 486.443 4.152 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1nc3ccccc3[nH]1)C2 102073390 JPQZUJGQGYTZPT-QDUSTFBWSA-N 453.955 4.174 0 1 JIAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(F)cc3)[C@H]2c2cccc(Br)c2)no1 110937601 TYIYEDPGYQRAKT-ZWKOTPCHSA-N 457.255 4.041 0 1 JIAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc4c(c3)CCN4S(C)(=O)=O)cc12 114711785 UEXKTUPIHVPOLD-UHFFFAOYSA-N 458.609 4.486 0 1 JIAF CCCCCC(=O)Nc1ccc(OC[C@H](O)CNCCc2ccc(OC)c(OC)c2)c(Cl)c1 169331150 QGVZXWAGOKLWNR-HXUWFJFHSA-N 479.017 4.448 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)C3CC3)no2)cc1C#N 208433060 AOQJMKFJCICUNO-OAQYLSRUSA-N 464.547 4.132 0 1 JIAF CO[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncs2)C[C@@H]1O 224368005 ZYMODPGZTHFWKX-OALUTQOASA-N 479.480 4.157 0 1 JIAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccoc1)c1ccc(NS(C)(=O)=O)c(F)c1 299835849 YMXYRAPJKALAMN-LBPRGKRZSA-N 485.459 4.291 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(O)c(OC)c1 299887375 YSYWNUWVTFQUCU-RSXDDSGDSA-N 469.534 4.340 0 1 JIAF CC(C)Oc1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 586951426 NEITVTBGGJAEQH-UHFFFAOYSA-N 450.358 4.220 0 1 JIAF COC(=O)c1ccc2[nH]c(-c3cc4cccc(NS(=O)(=O)c5ccc(OC)cc5)c4[nH]3)nc2c1 586952342 BSYYJEMIAGMIDO-UHFFFAOYSA-N 476.514 4.307 0 1 JIAF C[C@H](NC(=O)CCC(=O)O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333035 FKCIJWVUGFHQOM-BNKYSVCDSA-N 477.488 4.155 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)cc(Br)c1OCC(=O)O)[C@@H](C2)C3=O 587414897 YHFIUJKYTILYAQ-BBATYDOGSA-N 453.672 4.063 0 1 JIAF Cc1nc(O)c(I)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567591 FCOCCGAILJHEAM-UTKZUKDTSA-N 489.265 4.283 0 1 JIAF C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586465 IIMSVCWIFJZELP-OVPTVGGWSA-N 455.507 4.483 0 1 JIAF COC(=O)C(=O)c1c(-c2cccc(OC(F)F)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587622215 FKOWMAZNAPFNBG-UHFFFAOYSA-N 464.222 4.431 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3n[nH]c(C)c3Br)c(=O)c3ccccc23)c(O)c1 587664476 DJJKACXNIUKVSG-UHFFFAOYSA-N 496.365 4.098 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Cn2cc(Cl)cn2)o1 587868383 MCLLFUZBIIEHNV-UHFFFAOYSA-N 451.792 4.152 0 1 JIAF COc1ccc(N(C(C)=O)c2nc([C@@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cs2)cc1 962977925 PPUUEBLLVKYVLE-UZLBHIALSA-N 493.919 4.456 0 1 JIAF CN1C=C(OCc2ccccc2)[C@@]2(C=C1C(=O)O)c1ccsc1CCN2Cc1cccnc1 962998294 UTIDCQXOQZBSIC-AREMUKBSSA-N 459.571 4.369 0 1 JIAF COc1cccc([C@]2(CCCCCCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1OC 963017153 BMBANOWDVFTIGO-XRHLQHRESA-N 466.578 4.426 0 1 JIAF COc1ccc2c(c1OC)[C@](C[C@@H](C)N)(c1ccc(F)cc1)N(C(=O)c1ccccc1N)CC2 963133968 AGIOWSSMNVXIRM-CRYYWNKWSA-N 463.553 4.105 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CC(=O)c1ccccc1O)c1ccco1 963150725 SBSIHMGEYNKEDL-FYSMJZIKSA-N 484.530 4.205 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2cccc(F)c2)N1 963238981 ZMEFDJOJETZLNV-FFKITBNYSA-N 462.521 4.498 0 1 JIAF CN1CCN(c2ccc(-c3cc(=O)c4c(O)cc(O)c(OC5CCCCC5)c4o3)cc2)CC1 1857562225 UZURRROQRYZEJM-UHFFFAOYSA-N 450.535 4.335 0 1 JIAF O=C(Nc1nc(CO)c(C(=O)O)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1 1857770240 RNLAXHUEWLFUBY-UHFFFAOYSA-N 451.426 4.217 0 1 JIAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@@H]2[C@@H]1O 2356315837 UYFMDKBTNUORPF-QILRAZGLSA-N 469.651 4.017 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Cc2c(c(O)cc3c2CN([C@H](C(=O)O)[C@@H](C)O)C3=O)C[C@H]1O 2356397024 DPPLDRGYWWTAQV-ZODNFJJLSA-N 485.621 4.121 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356402565 KXKGHTHYZAZOPZ-RSEUMKFKSA-N 454.607 4.142 0 1 JIAF CC(=O)O[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 2356671606 FFQIWNOIOQPRPS-MRGGMBKKSA-N 468.590 4.192 0 1 JIAF CC(=O)O[C@@H]1CC(=O)C(C)(C)C=C[C@H](C)[C@H](O)[C@]2(O)C[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H]2C=C1C 2356672496 MDYKLCGYAGWJNL-BOTWERQUSA-N 498.616 4.029 0 1 JIAF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 2356754797 XZEUVIHLCFNVAG-OLHXZZFESA-N 492.741 4.132 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356875613 ZSDNZCZWBNLQOW-NQAYRTJWSA-N 481.699 4.203 0 1 JIAF O=C(C[C@@H]1SC(NN/C=C2\C=Nc3ccc(OCc4ccccc4)cc32)=NC1=O)Nc1ccccc1 13122019 CNFOXIODAAXUQW-LULQDDRCSA-N 497.580 4.443 0 3 JIAF Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(=O)O)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O 13136957 PFRXTDRRFFQXBY-UHFFFAOYSA-N 480.524 4.140 0 3 JIAF CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764871 JOPYSQPTLMGMKN-KNQAVFIVSA-N 485.625 4.343 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOc2ccccc2)c1 4045378 WMTVRHWMMYMQJN-VPUSJEBWSA-N 473.573 4.438 0 1 JIAF Cc1cc(C)c(C2=NO[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)cc1C 13489922 JJGBLSFDLDTANJ-HSZRJFAPSA-N 463.559 4.058 0 1 JIAF CCC[C@H]1CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 14299863 CRMHKUBSGBNMGU-ZDMBBVEWSA-N 459.671 4.254 0 1 JIAF Cc1nnc2n1C1=C(C(c3ccccc3Cl)=N[C@@H]2C)[C@H]2CCN(C(=O)C3CC3)C[C@@H]2S1 26151808 HKRNLAZEYNQDEI-PUECVXPYSA-N 453.999 4.346 0 1 JIAF COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@@]2(CCCN[C@@H]2c2ccccc2)C1 26650967 MIDMGQDYUATQRC-CNDZOEFASA-N 459.472 4.057 0 1 JIAF CON1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12 28524935 XCQSWMXEZGETEA-XMMPIXPASA-N 477.568 4.327 0 1 JIAF CCCCCC[P@@](=O)(O)O[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC 29342138 KTOWNQPJNAMSSU-FCHUYYIVSA-N 479.558 4.138 0 1 JIAF CC(C)(C)NC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)NC(C)(C)C 29548021 DFQJKQKFAYTKKW-UHFFFAOYSA-N 468.642 4.368 0 1 JIAF COc1cc2cc(C(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c(=O)oc2cc1OC 49048682 JGXBOGGNWFQSKQ-UHFFFAOYSA-N 479.510 4.150 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC 82143396 KMBDCWRMPAHLQG-XLIONFOSSA-N 468.598 4.468 0 1 JIAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2 82205299 JLYCCIHTAOSBSS-QFIPXVFZSA-N 450.558 4.082 0 1 JIAF CC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](CC1CCCCC1)N2 82210618 DLGQRXCOMNSBLM-INIZCTEOSA-N 465.381 4.088 0 1 JIAF CCCCC[C@H](C[C@@H](OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O 85596851 BRHVLGHXEJWAKD-RCZVLFRGSA-N 475.626 4.463 0 1 JIAF biogenic,in-vitro Cc1cccnc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88346144 BRSRSKXSHBPVTQ-UHFFFAOYSA-N 489.539 4.145 0 1 JIAF O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 95579945 KADPCUBFZUHNFS-BQIDRLATSA-N 454.954 4.103 0 1 JIAF CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(F)cccc32)c1 95584289 LCRWPEATRURWFI-UHFFFAOYSA-N 492.985 4.376 0 1 JIAF COc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)[C@@H](O)[C@H](N)C3)ccc2F)c1F 96177690 PYMILPGWYSHGQW-NYXYHKDOSA-N 485.506 4.197 0 1 JIAF COc1ccc(-c2cc(C(=O)NC(C)(C)C(=O)NCC[C@H]3CCCN3C)c3ccccc3n2)cc1 96913768 UOSNWYQRZMFGMP-HXUWFJFHSA-N 474.605 4.019 0 1 JIAF COc1ccc([C@H]2NC(=N)NC(c3ccc(Cl)cc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1 103262517 OGMWCTZWSSZXEX-HSZRJFAPSA-N 467.978 4.489 0 1 JIAF Cn1c(CC2CCN(C(=O)c3ccccc3)CC2)nc2cc(C(=O)Nc3cccnc3)ccc21 103265237 OZWGIRJTLLIEEB-UHFFFAOYSA-N 453.546 4.316 0 1 JIAF Cc1cc(C)nc(NS(=O)(=O)c2cccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)c2)n1 115625589 CLBNOAPOUDCKND-UHFFFAOYSA-N 494.360 4.163 0 1 JIAF CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1 145535606 WDYAOTIRWNOXLL-RTWAWAEBSA-N 495.587 4.057 0 1 JIAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(CO)c1 169695514 DZCFAKASKUVUQS-PKTZIBPZSA-N 463.555 4.414 0 1 JIAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc(C(F)(F)F)c1Cl 169712720 DAZUMWBSSONIGJ-DLBZAZTESA-N 483.874 4.420 0 1 JIAF COCCc1nc(-c2cc(C(=O)N3CC(F)(c4ccc(C#N)cc4)C3)c(C)cc2C2CCC2)n[nH]1 219103368 HZACYKWTCLJWBT-UHFFFAOYSA-N 473.552 4.429 0 1 JIAF COC1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1 222326422 GZUYSOGIWZAXIO-UHFFFAOYSA-N 465.945 4.006 0 1 JIAF COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(C)C)cc2)cc1F 299820179 HJIPZXNGWNKTIQ-MHZLTWQESA-N 460.505 4.434 0 1 JIAF CC(C)c1cc(C(C)C)c(CS(=O)(=O)NCCN2C(=O)N[C@@]3(CC3(C)C)C2=O)c(C(C)C)c1 299871117 XTVVAYDXTIJNEP-VWLOTQADSA-N 477.671 4.197 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299883450 RJNDLSANWOUTNU-YYTDSSBASA-N 459.949 4.057 0 1 JIAF CCCCOc1cc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2cc1Br 586938918 LLQGWIKQLZVUPF-UHFFFAOYSA-N 455.378 4.186 0 1 JIAF CCOc1cc(/C=C\c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc(Br)c1OC 586978370 PXWRZHODNPVGBF-KTKRTIGZSA-N 480.384 4.153 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2c1 587042843 HSCJHROACVTERA-UHFFFAOYSA-N 466.544 4.084 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2c1 587082267 MIBUADQQCUUHBJ-UHFFFAOYSA-N 459.959 4.195 0 1 JIAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4cccc5c4c(c3C[C@@H]2CN1C(=O)OC)-c1ccccc1C5=O 587106003 JPWRVEHSPCDDNH-LNPFQXMTSA-N 470.525 4.181 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c12 587138463 JMPFIOOMINEKMO-UHFFFAOYSA-N 457.458 4.124 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)OC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346738 SPVIBKQBOPORGC-HFZDXXHNSA-N 469.509 4.429 0 1 JIAF COc1ccc([C@@]2(CCN(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587738631 BSOFIZZXKNCSKQ-JLCFBVMHSA-N 451.380 4.335 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc3cn[nH]c3cc2[nH]1 587788334 XZLQQEVIVVERIX-UHFFFAOYSA-N 460.446 4.413 0 1 JIAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(Br)cc3)c2O)c(O[C@H]2CCOC2)c1 587926348 XHSVNOMXJAQJSD-INIZCTEOSA-N 474.307 4.272 0 1 JIAF COc1ccc(CN2CCN(CCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1 653716967 DSTAVPGHZDIUHM-UHFFFAOYSA-N 463.622 4.450 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962637967 ULSBVBLAGGVTNL-OYLFLEFRSA-N 479.495 4.365 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@]21NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962964232 ZGXQRGWNLLPDEE-OAQYLSRUSA-N 497.311 4.324 0 1 JIAF COC1=C(c2ccccc2)Oc2cccc(OC)c2[C@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963230033 LCRFRERHYMOTDL-ZTOMLWHTSA-N 480.520 4.494 0 1 JIAF COc1cc2c(cc1OC)[C@]1(CN(C(C)C)C[C@@H]1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795629 KEPFGTMCNZYLOE-XDBZFTIUSA-N 475.589 4.008 0 1 JIAF CONC(=O)c1ccc(-c2csc3c(N(C)C4CCN(C(=O)OC(C)(C)C)CC4)ncnc23)cc1 1772593434 KPDCPYHYNYTSNG-UHFFFAOYSA-N 497.621 4.485 0 1 JIAF CCCN1CCC(n2cc(-c3nc(Nc4ccc(N5CCN(C)CC5)c(F)c4)ncc3F)cn2)CC1 1857575117 YQHJVRJOGKTSBJ-UHFFFAOYSA-N 496.610 4.161 0 1 JIAF O=C1COCCN1c1ccc(Nc2nc(Cl)nc(Nc3ccc(Br)cc3)n2)cc1 1857629317 DHZXHKWNGJDESB-UHFFFAOYSA-N 475.734 4.138 0 1 JIAF CCC(C)=CC(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@H](O)[C@@H]1O 2356674778 UQUYXFBISSCISA-ZEGHLRGPSA-N 464.643 4.225 0 1 JIAF COc1ccc(OCC(=O)Nc2c(C(=O)N(CCN(C)C)Cc3ccco3)oc3ccccc23)cc1 9265390 UTMHCHSKGUPRAZ-UHFFFAOYSA-N 491.544 4.256 0 3 JIAF COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 36386446 NLZRMBSEAKHLAG-QTDDQOEGSA-N 489.399 4.494 0 3 JIAF COc1ccc(-c2ccc3c(c2)CN(C(=S)NCCc2ccccc2)Cc2cnnn2-3)cc1 72136757 FNZCQKWXQKFQRL-UHFFFAOYSA-N 455.587 4.376 0 3 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCc1ccccc1N 770032 GOWXOEDMNPBSHW-AHWVRZQESA-N 458.562 4.142 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4294976 IMPSESDVVNSAHW-HLAWJBBLSA-N 494.430 4.257 0 1 JIAF COc1cc([C@H]2COc3cc4c(cc3[C@@H]2O)-c2c(cc(O)cc2OC)CC4)cc(OC)c1O 13378544 UQRXDLDKKPPLEI-CLOONOSVSA-N 450.487 4.099 0 1 JIAF biogenic O=C1N(Cc2ccccc2)[C@H](Cc2ccoc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccoc2)N1Cc1ccccc1 13756080 QCZIGGBDUSMTIJ-VIJSPRBVSA-N 486.568 4.255 0 1 JIAF O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 14959434 NGRAPHDQXMLRBS-HOFKKMOUSA-N 463.597 4.241 0 1 JIAF O=c1[nH]c2cc(F)ccc2n1C1CCN(C[C@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 27900815 SPAASYMJGLETCH-AWEZNQCLSA-N 452.313 4.252 0 1 JIAF Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1 28390665 OCCPUDPMKJXBQC-OAQYLSRUSA-N 457.482 4.484 0 1 JIAF Fc1ccc2[nH]c(-c3ccc(-c4cccc(CN5CCN(CCN6CCOCC6)CC5)c4)cc3)nc2c1 45209853 NJLZQYDSEWSLMQ-UHFFFAOYSA-N 499.634 4.486 0 1 JIAF COc1cc(OC)cc([C@@H]2C3=C(COC3=O)Nc3cc(OC(F)F)c(OC(F)F)cc32)c1 45484912 LQBMSSJIOOKDOS-KRWDZBQOSA-N 455.360 4.275 0 1 JIAF CCOC(=O)C1=C(C)N[C@@H](SC)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 64548588 RBWWSJPRZYDYSO-LADGPHEKSA-N 452.555 4.396 0 1 JIAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](Cc4ccc(Cl)cc4)CN4CCCC4)CC3)c21 66252406 GNCYYLVUGXSYJS-AZUAARDMSA-N 486.085 4.041 0 1 JIAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCc2cccc(OC)c2OC)cs1 82071441 FDRIAHRIXCPGFI-IBGZPJMESA-N 499.658 4.071 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OC[C@H]2CCCN2C)cs1 82088017 SBXKAOQCTSIOKZ-IFMALSPDSA-N 493.629 4.187 0 1 JIAF CCOC(=O)N1CCN(c2nc(NCCc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3n2)CC1 82128630 GNAFBMHKLYQNOM-UHFFFAOYSA-N 499.999 4.234 0 1 JIAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82209104 QUNASVTWYXEQFK-RFLWCCGPSA-N 470.654 4.411 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(OCC)cc1 82211776 LEHNDOSAHJDFAK-MTOMWBTNSA-N 456.627 4.277 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 82213318 OEKJEDIUQZVCJJ-JDGIIFGDSA-N 492.660 4.156 0 1 JIAF COc1ccccc1Cn1cc(CCc2cc(OC)c(OC)c(OC)c2)c2c(C)nc(N)nc21 95586140 BKUQEVLIKNROOP-UHFFFAOYSA-N 462.550 4.190 0 1 JIAF COc1cccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1 95678231 HIZAXMBYTZOIAT-CYXNTTPDSA-N 487.556 4.197 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C)C[C@H]1C 95687819 HVHQVBJDPAEICM-SYJLOODJSA-N 490.551 4.045 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1Cl 95894543 IJAJYIACEINGRL-RBZQAINGSA-N 472.969 4.017 0 1 JIAF C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95899533 SOHVPPIHHSDNMV-DWEXDDMVSA-N 493.604 4.013 0 1 JIAF COc1ccccc1-c1cc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)ccc1OC 96922853 OGNSCBUIWHMJDQ-UHFFFAOYSA-N 476.577 4.111 0 1 JIAF C[C@@H](c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)c1ccccc1)c1ccc(F)cc1F 96938737 LWDNLFRVFFKDCA-NPMXOYFQSA-N 453.424 4.042 0 1 JIAF Cc1cc(Cl)ccc1Oc1nc2ccccc2nc1C(=O)Nc1cccc(S(N)(=O)=O)c1 143159713 UWEZKPHUCQGNRU-UHFFFAOYSA-N 468.922 4.284 0 1 JIAF COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1OC(C)C 143179320 CJTKTAPIDVKQNY-UHFFFAOYSA-N 465.516 4.380 0 1 JIAF O=C1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 169345890 AHHJEWZLXMNTAE-QXUCKPACSA-N 460.618 4.262 0 1 JIAF COc1ccccc1[C@H]1c2c(C(C)(C)C(=O)O)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 169696895 DDOPVGMUOWTKNK-NRFANRHFSA-N 458.474 4.185 0 1 JIAF CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(F)F 195405059 LNEZTGFMYBGCTD-UHFFFAOYSA-N 499.877 4.483 0 1 JIAF Fc1ccc(Cc2nnc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3c2CCC3)cc1 201146152 RWWHUFSRPTXRGJ-UHFFFAOYSA-N 457.475 4.436 0 1 JIAF Nc1ncnc2c1c(-c1ccc3[nH]c(-c4ccccc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1 253666362 AEPPFJZPUGRZEO-MEMLXQNLSA-N 494.603 4.435 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@H]6C=CC[C@@H](C5)C6=O)[nH]c4c3)cc2)CC1 586885783 NWTOBUHCVDQQLX-GIWBLDEGSA-N 483.616 4.201 0 1 JIAF O=C(O)c1cc(Br)cc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c12 586946348 VLQAQRAGEWHSRB-UHFFFAOYSA-N 498.405 4.292 0 1 JIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)cc2)c1C 586947676 ZSGINISEGSSSIW-UHFFFAOYSA-N 475.618 4.399 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587002988 ISVATDVNFXGJPN-CYBMUJFWSA-N 492.395 4.039 0 1 JIAF Cc1c(NS(=O)(=O)c2ccc3nc(/C=C\c4ccsc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587026031 QRTVWWHPHQKQBL-FLIBITNWSA-N 491.598 4.393 0 1 JIAF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)c21 587032714 NLLIJMIDAIUIAV-SFHVURJKSA-N 489.645 4.272 0 1 JIAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c(O)c1 587240560 KOFJMIJAOGSURC-UHFFFAOYSA-N 480.528 4.484 0 1 JIAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587345465 POJFIRIDKGUOKV-UTAZYMRLSA-N 485.508 4.059 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cccc(Br)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587417400 KCFGGIQDPYJQOF-IXFSTUDKSA-N 454.320 4.093 0 1 JIAF CCOC(=O)[C@@H]1CC[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@H](C(=O)C(F)(F)F)C1 587710317 RTQFZCLTPMDBHB-RPWYUHBMSA-N 480.296 4.429 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cccc(OC(F)F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587715577 HYPJBVYZUGJJEP-FIKIJFGZSA-N 486.284 4.365 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(Br)cc(F)cc12 587730468 ITGSRRQHTNKVSZ-IWEMQMMOSA-N 458.100 4.220 0 1 JIAF C[C@H]1COc2c(F)c(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2cc(Br)c(F)cc21 587739273 VAKKJPIZQFKDQG-BNJANLQDSA-N 495.295 4.214 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587769652 YVXYHCUGCYLIPW-IVZQSRNASA-N 476.390 4.490 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587795704 RIBDNTRGJYNLLQ-YTEVENLXSA-N 482.346 4.473 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C 587863730 RYJFRXBHFAMDEP-KRWDZBQOSA-N 479.459 4.077 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C(=O)c3cc(O)ccc3O[C@H]1c1cccc(O)c1)N(C)[C@@H](C)C2 962618792 CFLRVMWWVORKBX-QOHDIRCLSA-N 461.514 4.203 0 1 JIAF CCOC(=O)[C@@H](C)[C@]1(c2ccco2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625578 NOHIATJFZMLZDD-VPDXNNENSA-N 485.533 4.171 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(Cl)c(F)c2)(c2ccccc2CN2CCOCC2)N1 962906536 GRHDKBAMFJTBHO-IGKIAQTJSA-N 498.957 4.341 0 1 JIAF C[C@@](O)(C[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21)C(F)(F)F 962928094 QUKYITCRVYXLEP-UHOSZYNNSA-N 479.373 4.244 0 1 JIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(CCCN)nc3)cc2NC(=N)C1 1772614920 CHPUEWBGLQDVCR-UHFFFAOYSA-N 462.598 4.050 0 1 JIAF CCc1nc(-c2cnc(OC)cn2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1 1857533679 VEGGENZFPFRIQD-UHFFFAOYSA-N 456.550 4.048 0 1 JIAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(Oc3cccc(Cl)c3)ccc21 1857562324 UYPHKFQOLMYZDR-UHFFFAOYSA-N 450.922 4.119 0 1 JIAF COc1ccc(NC(=O)Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]ccc34)cc2)cc1 1857651183 JOKWVCOGNWIZMO-QFIPXVFZSA-N 474.561 4.393 0 1 JIAF O=C(COc1ccc(-c2cc(=O)c3ccccc3o2)cc1)N1CCN(Cc2ccccc2)CC1 1857652122 KZDRRIPZWJWXHY-UHFFFAOYSA-N 454.526 4.183 0 1 JIAF O=C1N[C@@H](Cc2c[nH]c3ccccc23)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 3807391 GMJLNKOCKKKDLK-INIZCTEOSA-N 469.385 4.275 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(C(C)C)cc1 4039435 MCRPDBVHESHLHB-AHWVRZQESA-N 450.627 4.426 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCN2CCCC2)c1 4152252 QRYMWPGIWBKPFY-AHWVRZQESA-N 465.594 4.178 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4204900 FHGYNHFHWMNCER-PMWMKWCKSA-N 460.530 4.036 0 1 JIAF Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)N1CCC(C(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 8933633 GXWXTKPDXGBITK-SFTDATJTSA-N 473.621 4.328 0 1 JIAF O=C(O)C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)NC3CC3)c2)c1)c1ccccc1 13436732 DQDKTWDDEKWFKO-HSZRJFAPSA-N 479.558 4.132 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)cc1 28571922 YPUKHYLHEUJWGC-YRISNDGFSA-N 463.607 4.227 0 1 JIAF CCCCc1nc(Cl)c(COC)n1Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 28761575 ZBGYAZYHZXKTES-NRFANRHFSA-N 483.996 4.500 0 1 JIAF CCc1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(C(=O)O)ccc2n1 29463190 OZNWEMSPQMHXRA-UHFFFAOYSA-N 451.490 4.350 0 1 JIAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccc(N)cc3Cl)cc1-2 38382140 XYGXLADEYPHLKB-UHFFFAOYSA-N 475.911 4.364 0 1 JIAF NC[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 40974547 MVWYIUZSZIETFZ-AWEZNQCLSA-N 473.371 4.493 0 1 JIAF Fc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2 64447360 ANTRYADYILUHOS-UHFFFAOYSA-N 458.497 4.016 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)no2)CCCCC1 64539799 PQUNMNGRCLHJOJ-LEWJYISDSA-N 463.569 4.108 0 1 JIAF CCCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2 71317763 CLPWJRQJAHLUQT-UHFFFAOYSA-N 470.561 4.422 0 1 JIAF CC(C)CCN1C(=O)[C@@H](NC(=O)Nc2ccccc2)C(=O)N(CCN2CCCCC2)c2ccccc21 72177800 CCYNGAXEPYEHMB-RUZDIDTESA-N 491.636 4.089 0 1 JIAF O=c1[nH]c2c(O)ccc(CCNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1 73197403 NTCRLPYMXZTMKU-UHFFFAOYSA-N 465.594 4.141 0 1 JIAF CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 84671033 ZJIPAWSHYBXAKX-CCDWMCETSA-N 483.628 4.254 0 1 JIAF C[C@H]1C/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)OC[C@@H](c2ccccc2)NC1=O 95573585 ZYUUFTRHRLWMTH-AGDMFGCGSA-N 468.981 4.349 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@H]32)cc1 95604923 CZOIXFMISSBIJL-AMDXRBSFSA-N 452.551 4.339 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688252 GXVYAWRPGJOMAV-MHPIHPPYSA-N 485.600 4.180 0 1 JIAF CC(=O)OC[C@H]1O[C@@H](OC(C)(C)[C@@H]2C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC2)[C@H](O)[C@@H](O)[C@H]1O 138644378 CJUXBFMESPSGKO-VIBVHPAGSA-N 494.669 4.352 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCNCC5)c4)ccn23)c1 139501077 VWHPBSPJZJUNFB-UHFFFAOYSA-N 483.498 4.473 0 1 JIAF C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1 139550393 BAJQSTXNGISSEP-GFCCVEGCSA-N 460.868 4.479 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2cccnc2OC)n2c1COCC2)c1ccccc1 146097988 YXHLNOJUAPEILJ-FGZHOGPDSA-N 476.577 4.184 0 1 JIAF CN(C)CCCN(C)CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311805 IASJFAFPMHBSJO-UHFFFAOYSA-N 450.971 4.049 0 1 JIAF O=C(/C=C/CNC1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311825 OIZNALHIZLRBSA-OWOJBTEDSA-N 461.950 4.491 0 1 JIAF CCOC(=O)[C@@H](Cc1ccccc1)C1=NC=N[C@@H]2[C@@H]1N=CN2c1ccc(OC(F)(F)F)cc1 169344400 RHYIQRLLDJSZDP-TYPHKJRUSA-N 458.440 4.033 0 1 JIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)C1 205483029 YGLTVAQYECUEPG-SBXRFNHQSA-N 496.673 4.121 0 1 JIAF C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)C12OCCO2 207319084 BNJGTWDHTFBYQR-GTQRCTGISA-N 498.505 4.397 0 1 JIAF CC[C@@H]1C[C@H](N)CC[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)O1 221381317 LSDYXXXNGXKTAV-XHBSWPGZSA-N 476.553 4.004 0 1 JIAF COc1cc(C2=Nc3c(N)nc(N)nc3N[C@@H](c3sc(Cl)nc3Cl)C2)cc(OC)c1OC 299864536 MKJLIHZANRTIMX-SECBINFHSA-N 496.380 4.108 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(OC)c(OC)cc3[nH]2)c1 586930119 FVWPLLPTVHKABK-UHFFFAOYSA-N 472.611 4.268 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2c1 586995749 NTHCWCNLWFXEAZ-HXUWFJFHSA-N 488.363 4.217 0 1 JIAF CCCCCOc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cc1Br 587141958 GOEXJDSYEJSGID-UHFFFAOYSA-N 456.337 4.348 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2ncc(Br)c(C)c2[nH]1 587179806 AETKHKOJXRECPN-SSDOTTSWSA-N 460.117 4.468 0 1 JIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 587224492 JAOBNRANVUIDNA-UHFFFAOYSA-N 457.359 4.110 0 1 JIAF O=C(O)CCC(=O)NC[C@@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330206 FYQWKLKKPGHKOU-RSXGOPAZSA-N 499.441 4.045 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cc(C(C)C)ccc4Oc4nc(N)c(C(=O)O)cc41)[C@@H](C2)C3=O 587434277 SGWXHYJHCNZSFX-MRDQGFSESA-N 458.470 4.291 0 1 JIAF Cn1nc(C(F)(F)F)c(Cl)c1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655690 OCWJFPKKZYWYJR-UHFFFAOYSA-N 468.769 4.436 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(C)c1ccc(Br)cc12 587685463 RDLOHLYFTDKZQY-YYSFKGJASA-N 454.137 4.105 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccccc2C(F)(F)F)N1 587715183 WWKSCALPDHDYSV-VOJFVSQTSA-N 480.321 4.429 0 1 JIAF CCc1c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)[nH]c2ccc(C)cc12 618018338 XWDHSJKGPBWDLH-GDLZYMKVSA-N 489.616 4.172 0 1 JIAF Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c2c1O[C@@H]1[C@H]2[C@H]1C(=O)O 653830186 ATIPCJDOSKJVMW-NAXKQYLGSA-N 491.987 4.396 0 1 JIAF Cc1cc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc(C)c1OCC(=O)NCC(F)(F)F 962767660 PYAOSQDBRQQSST-HKUYNNGSSA-N 488.428 4.096 0 1 JIAF CC(C)c1nn(C)c2c1[C@]1(CC(=O)[C@@H](n3cncn3)[C@H](c3ccc(Cl)cc3Cl)C1)NCC2 962915052 FRFGUORRQZEEOC-GMWOSMDTSA-N 473.408 4.171 0 1 JIAF CCC(=O)[C@H](CCC(=O)OC)[C@]1(CC)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963185548 RNYWUBSLEFCZOY-APXLUKDGSA-N 463.880 4.112 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]34C[C@H]3CC[C@@H]4CC3=O)nc(Cl)nc21 963915814 QAKDFBFKBTXXLS-DQIAKBPPSA-N 451.958 4.413 0 1 JIAF NC(=O)c1cc2ccc(OCC(=O)O)cc2n1CCCOc1ccc(Oc2ccccc2)cc1 1772614250 NWBBJXGCUKPFBI-UHFFFAOYSA-N 460.486 4.465 0 1 JIAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CCC[C@@H]1c1nnc(-c4ccc(Cl)cc4)o1)[C@@H](C3)C2 1772645029 WYHHEJRMNXSOKU-HISGQFKFSA-N 470.957 4.344 0 1 JIAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1 1857534093 FCSCVQBKOUVVOJ-HSZRJFAPSA-N 464.953 4.077 0 1 JIAF O=C(CCNCCc1cccnc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2 1857589820 XOWWPVHSWJWMJR-UHFFFAOYSA-N 463.632 4.226 0 1 JIAF O=C([C@@H]1CCCO1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1 1857638137 MEWTUBNSHKJRBP-CLOONOSVSA-N 483.568 4.249 0 1 JIAF Nc1ccccc1NC(=O)C1CCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)CC1 1911577252 RTNLYODALOPJJQ-UHFFFAOYSA-N 499.546 4.138 0 1 JIAF CC(=O)OCC=C(COC(C)=O)[C@H](C[C@@]1(C)[C@@H]2CCCC(=O)[C@]2(C)CC[C@H]1C)OC(C)=O 2356487642 HBDKVTLVFAWUGN-ZRKKUBFQSA-N 450.572 4.173 0 1 JIAF Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3ccc(Br)cc3)cc2n1 61944480 WRZGGOBACYCWQL-UHFFFAOYSA-N 466.339 4.023 0 3 JIAF COc1ccc(-n2nnnc2[C@@H](c2ccccc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72136079 FZMYGRFBUPCXOP-HWOQGQEBSA-N 466.589 4.091 0 3 JIAF CCNC(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@H](CCO)N(C(=O)CC)C2 95599494 XGWOTOGWOBWNLS-QHCPKHFHSA-N 461.537 4.480 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 771420 NKUUNFFAYAAFAD-DHLKQENFSA-N 464.518 4.146 0 1 JIAF COc1ccc([C@@H]2CN3C(=O)CN(Cc4ccccc4OC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2131535 IKZLMYGMULQBHO-YUDQIZAISA-N 495.579 4.417 0 1 JIAF biogenic CCCCNC(=O)[C@@H]1C(c2ccccc2OCC)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4152668 JPEUBILTKVWXMK-IFMALSPDSA-N 456.539 4.119 0 1 JIAF O=C(NCCCO)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F 13602533 GVQKQUYAHBRHBD-UHFFFAOYSA-N 464.391 4.146 0 1 JIAF CCN(CC)C1=NS(=O)(=O)C([C@H]2CC(c3c(C)cccc3C)=NO2)=C1c1ccc(OC)cc1 13648867 GSECNUXNJXFUDV-OAQYLSRUSA-N 467.591 4.300 0 1 JIAF Cc1nc2cnccc2n1CC1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 13745801 MKELHWVGEYRTIQ-UHFFFAOYSA-N 453.590 4.358 0 1 JIAF COC(=O)[C@]12CCCC(C)(C)[C@H]1CCc1cc([C@@H](C)COC(C)=O)c(OC(C)=O)c(OC(C)=O)c12 14774262 ZRBHPNFSZQKZEK-QVMXWXFESA-N 488.577 4.387 0 1 JIAF biogenic O=C(c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)N2CCOCC2)c2ccccc12 26736377 GRBYRCSMUUBCBX-XMMPIXPASA-N 458.543 4.163 0 1 JIAF O=C(c1ccccc1)N1CCc2c(c3cc(S(=O)(=O)O)ccc3n2C(=O)c2ccc(Cl)cc2)C1 28123785 RLEGAKILWVCNIX-UHFFFAOYSA-N 494.956 4.428 0 1 JIAF O=C(NCc1ccccc1)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1 29047775 ROGRWHZGEHIBNQ-UHFFFAOYSA-N 471.194 4.154 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cccc(F)c3)cc2)cc1)C(=O)O 40877530 BGYMSYXWFYDPQT-HSZRJFAPSA-N 457.523 4.459 0 1 JIAF CN(C)CCCS(=O)(=O)N1CCC(COc2cc3cnccc3cc2-c2ccccc2)CC1 40940485 GDUODBBMCQZPOW-UHFFFAOYSA-N 467.635 4.274 0 1 JIAF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1 45496772 PVPYGDJQVLVJGW-RUZDIDTESA-N 460.574 4.171 0 1 JIAF O=C(Oc1cccc(OC(=O)c2ccc(O)cc2)c1OC(=O)c1ccc(O)cc1)c1ccc(O)cc1 49073279 HRMNKABIVOLBMS-UHFFFAOYSA-N 486.432 4.461 0 1 JIAF O=C(NCC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72109872 JJOFHTMQOOJCKZ-ZEQRLZLVSA-N 479.536 4.381 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)N(C(=O)c3ccco3)C2)c1 82213786 JYOKKRUBILLYBB-OPXMRZJTSA-N 476.573 4.226 0 1 JIAF O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cccs1 95562704 VDDFCDUWOMCJQP-UHFFFAOYSA-N 450.337 4.415 0 1 JIAF CCOCCc1ccc(OCCN(C(=O)c2cc(C(C)(C)C)nn2C)C(=O)C(C)C)c(C)c1 103293881 FCHJKWVRBSONMU-UHFFFAOYSA-N 457.615 4.309 0 1 JIAF COc1ccc(F)cc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694864 MKGGSNRMAQDKEQ-LEWJYISDSA-N 450.466 4.378 0 1 JIAF CNC(=O)c1ncccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169696684 ZYHYOJHMMXGWLA-VWNXMTODSA-N 489.597 4.367 0 1 JIAF Cc1cc(NC(=O)NCC(F)(F)F)cc(-c2cnc3cc(-c4ncc(F)c(N)n4)ccn23)c1 169704733 YCZYZKUTEYPMTA-UHFFFAOYSA-N 459.407 4.172 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](CO)(Oc5ccccc5)C4)cc23)ccn1 200850673 ZJTLCBBHIFABMI-KDYSTLNUSA-N 456.546 4.416 0 1 JIAF CCCc1ncc(Cc2ccc3cccc(OCc4nn[nH]n4)c3n2)c2cc(OC)c(OC)cc12 205663191 KJNUIMPGLAXPDS-UHFFFAOYSA-N 470.533 4.436 0 1 JIAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc(F)c1Cl 207701568 CKDQRIJGYPDNED-CQSZACIVSA-N 466.813 4.490 0 1 JIAF C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 255218159 HPHXKNOXVBFETI-UYENWZBISA-N 462.671 4.268 0 1 JIAF CC(=O)Nc1ccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1 299828616 QYDMQKBOHABCOZ-AQYVVDRMSA-N 472.593 4.418 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299874448 BKEBUXBLSJCIJF-NMVJMZGASA-N 481.955 4.487 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299881550 OEKJEDIUQZVCJJ-GVKODDFRSA-N 492.660 4.156 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Br)cnc3[nH]2)C[C@@H]2CCCC[C@@H]21 586957518 CLKLJBXZMNINBB-KKXDTOCCSA-N 461.385 4.415 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cnc(Cl)s5)[nH]c4c3)cc2)CC1 587023036 IISMBKONATXUJT-UHFFFAOYSA-N 481.025 4.382 0 1 JIAF CCOC(=O)Cc1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1 587064141 MZRNSQFBZMIJCW-UHFFFAOYSA-N 451.910 4.230 0 1 JIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3c(C(=O)OC)ccnc3[nH]2)c1C 587166284 WQQYFVXXUWCVFL-UHFFFAOYSA-N 450.470 4.080 0 1 JIAF CCOC1CCN(C(=O)Nc2cccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)CC1 587444931 SPHZKYIESMHRDI-RLWLMLJZSA-N 450.535 4.391 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Br)ccc(F)c12 587570689 OYZORFJOZCAVMX-IIBYNOLFSA-N 456.223 4.103 0 1 JIAF C[C@@]1(c2cc(I)ccc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571204 PPEQSPKLQNSBFM-NQIIRXRSSA-N 473.266 4.456 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(I)ccnc2F)N1 587737875 HXXJMFHFKJMCTG-WJWGPLDTSA-N 465.079 4.351 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)CC1 587764946 ASZQLPYFAODGND-PEBXRYMYSA-N 476.390 4.386 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 587796112 PGTYKZMTNDIUSO-FKIZINRSSA-N 453.315 4.215 0 1 JIAF COc1c(Br)cccc1[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699387 NVWHIJURAZZQDU-YJBOKZPZSA-N 462.237 4.478 0 1 JIAF Cc1cccc2c1[C@](C)(COCCNC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841243 KJWIHCDPIHCHOX-BCHFMIIMSA-N 492.613 4.388 0 1 JIAF CN1CC[C@@H](n2cnc3ccc(-c4cccc(OC[C@@H](O)CN5CCc6ccccc6C5)c4)cc32)C1 1772603020 NLYZVVRPHVZTST-SXOMAYOGSA-N 482.628 4.378 0 1 JIAF C[C@@H](N)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772642608 JMWCTQVSXOEURE-OAHLLOKOSA-N 492.942 4.056 0 1 JIAF COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5nc[nH]c(=N)c53)COC4)cc2)cc1C(F)(F)F 1857574824 NWQXFERAWWYCKP-UHFFFAOYSA-N 483.450 4.072 0 1 JIAF O=C(Nc1ccccc1)N1CCc2c(cnn2Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)C1 1857744418 SKWIMLYQBXIXQF-UHFFFAOYSA-N 468.348 4.409 0 1 JIAF O=C(O)C[C@H]1COc2cc(OCc3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)s3)ccc21 1857752640 MCWJCLUEFKRHJP-KRWDZBQOSA-N 496.560 4.379 0 1 JIAF Cc1sc(-c2ccccc2C(=O)NCCN(C)C)cc1C(=O)Nc1nc2c(s1)CCC2 1857764219 VEEGQYNCDSSXOM-UHFFFAOYSA-N 454.621 4.212 0 1 JIAF COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cs1 2356384550 UIWHTWXJPGTJEF-IBGZPJMESA-N 469.573 4.256 0 1 JIAF CC(=O)O[C@@H](CCC(C)C)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 2356791683 IVYCLBMEUYOELL-SLSXJECRSA-N 494.713 4.211 0 1 JIAF CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCCN(C(=O)OC(C)(C)C)CC1 95567330 UOTULPYQSODUOP-OAQYLSRUSA-N 454.575 4.252 0 3 JIAF CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccs1)C2 95601674 AUMSGLGPHQQJOD-CLOONOSVSA-N 452.576 4.030 0 3 JIAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 790295 UDJNFSGLYJTRHU-RFLWCCGPSA-N 480.605 4.156 0 1 JIAF CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C(C)C)[C@H](C(=O)N[C@H]4CCCC[C@H]4C)[C@]34C=C[C@H]2O4)cc1 4127938 RCIHRZMMGGWMDF-MLXQBXSQSA-N 493.648 4.002 0 1 JIAF Oc1cc(O)cc(Oc2c(O)cc(Oc3c(O)cc(Oc4c(O)cc(O)cc4O)cc3O)cc2O)c1 14765107 YOFARVUPGKULPN-UHFFFAOYSA-N 498.396 4.414 0 1 JIAF biogenic COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@@H](c2ccc(O)c(OC)c2)[C@H](CO)O4)cc1 14884956 NFUKIMCQLPSQOZ-UPVQGACJSA-N 462.454 4.056 0 1 JIAF biogenic CN1CCN(CCCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1 21289525 LXTVIIYXNZBKDS-UHFFFAOYSA-N 474.436 4.347 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 26010912 CLJNZEHDBPMUPX-XJEWSRJBSA-N 487.593 4.339 0 1 JIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccc(F)cc4)CC(=O)N32)c1 26772154 DFYSEPMXUCYDJQ-LEAFIULHSA-N 483.543 4.243 0 1 JIAF biogenic CN(C(=O)CCCOc1ccc2c(c1)CN1CC(=O)N=C1N2)C(c1ccccc1)c1ccccc1 26850865 RZGMANVZEPZIJS-UHFFFAOYSA-N 468.557 4.217 0 1 JIAF C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 28541578 CNWPIIOQKZNXBB-WGFUQMKWSA-N 450.660 4.475 0 1 JIAF Cc1c(F)cc(C(=O)NC2CC2)cc1Nc1nnc(C)c2c1cnn2-c1ccc(F)cc1F 49035456 LAFFLQIWULSYHH-UHFFFAOYSA-N 452.440 4.485 0 1 JIAF Oc1ccc(OC[C@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 64540771 AXDLDTSPXTUODG-OAQYLSRUSA-N 476.602 4.062 0 1 JIAF CS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1 66252147 OKLLQEQVBOXGNV-UHFFFAOYSA-N 497.535 4.471 0 1 JIAF COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCC(Cc4ccc(F)cc4)CC3)CC2)c1 73129500 WHGLMSULBHVGIP-UHFFFAOYSA-N 490.641 4.198 0 1 JIAF COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 73157112 TWOOCLLLACQULH-UHFFFAOYSA-N 458.562 4.342 0 1 JIAF CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)C1 73199183 AKRNFKRFCXLYGZ-NSCUHMNNSA-N 457.578 4.494 0 1 JIAF CC(C)c1nc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)no1 73220795 CEMRGJBBNAXOEV-IBGZPJMESA-N 457.508 4.147 0 1 JIAF CCc1nnc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)cc2)s1 73222271 GRVPFDUOOVCVSB-UHFFFAOYSA-N 468.963 4.265 0 1 JIAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2cccnc2)cn1 95583244 OBTSMGZQADUNKJ-UHFFFAOYSA-N 473.583 4.069 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C 95692616 XLOJZIOISXYGBL-YZIHRLCOSA-N 496.652 4.223 0 1 JIAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)cc1 95868795 ZKOXKEHKPNNAGI-BFLUCZKCSA-N 459.521 4.004 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(OCc5ccncc5)c4)ccc31)[C@@H]1CC[C@@H](C2)N1 100633039 OEKHVQCDLPMPIQ-MBSDFSHPSA-N 459.571 4.334 0 1 JIAF COc1cccc2c1CCC[C@@H]2C[C@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F 101049869 SCMDFQVKAIYDOK-FATZIPQQSA-N 476.451 4.247 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2c(C)cccc2F)cc1 103277756 VXQQIFIVLPBHQM-LJQANCHMSA-N 458.584 4.299 0 1 JIAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N[C@@H](C)CC(C)C)nc3n2)cc1CO 138666668 NWCLBLYNUXXING-ROUUACIJSA-N 465.598 4.264 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N[C@@H](C)C(=O)N(C)C)no2)cc1C#N 202710601 KGXIOZBJFMDIID-KSFYIVLOSA-N 459.550 4.116 0 1 JIAF O=C(O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)NC3CCCCC3)co2)[C@H]2CC[C@H]1O2 253670836 JIIFXFMPPVBISA-BQUSRXHISA-N 452.551 4.258 0 1 JIAF COC(=O)[C@@]1(Cc2ccccc2)COc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21 299841102 XXJNXRSUAZZNCF-QHCPKHFHSA-N 453.420 4.461 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 299850483 TVNLAWCTCXPKQY-GRYWMCHESA-N 489.697 4.469 0 1 JIAF COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](c3ccc4c(c3)OCO4)C2)cc1 299851092 FCECSHNJMKRLTB-OAQYLSRUSA-N 490.512 4.441 0 1 JIAF C=CC(=O)Nc1ccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)cc1 584904738 LPJIGUIJJBQRTQ-UHFFFAOYSA-N 469.549 4.370 0 1 JIAF in-vitro CC[C@]1(C)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 586885945 AOHZFBYKKVMFFE-MHECFPHRSA-N 465.579 4.065 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2c1 587226496 QUIHLABWUOYJSA-IBGZPJMESA-N 450.605 4.397 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(NC(=O)C[C@@H]3Nc4ccccc4NC3=O)cc1)O2 587402564 ZBNIUVOYPWBZLR-WXVAWEFUSA-N 470.529 4.219 0 1 JIAF C[C@]1([C@@H]2CN(C(=O)OCc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581184 GOVAPHDLPCKWDN-VMODYCNZSA-N 475.497 4.150 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(F)ccc(Br)c12 587730397 IQDIMMLJKDAQFF-GJEGPGMTSA-N 458.100 4.220 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)c3ccc(Br)cc32)N1 587844031 LOJYOWNDHLFCPB-XTZNXHDOSA-N 489.204 4.306 0 1 JIAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5n4C)c3)CC2)CC1 618010001 NHSCKEUXIKYZRF-UHFFFAOYSA-N 459.682 4.430 0 1 JIAF CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962698884 DAIKULHQQCPEOI-WFXMLNOXSA-N 489.849 4.323 0 1 JIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963176025 MZEFLYLSLGHOJF-HZMBPMFUSA-N 471.785 4.030 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2cccn3cc(Br)nc23)N1 963179449 KVPUXDVLBNEKDH-HIFRSBDPSA-N 474.664 4.457 0 1 JIAF Cc1c(OC[C@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)ccc2c3c(c(=O)oc12)CCC3 963220946 JAWHIDRSCGMFEU-FIPFOOKPSA-N 470.525 4.031 0 1 JIAF Nc1ncc(C2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1Cl 1772617277 GGFGKIBNNIQPTR-HSZRJFAPSA-N 451.954 4.342 0 1 JIAF COc1ccc2[nH]cc([C@H]3CC(=O)N(CCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1 1857583099 BSTUCRCQYKCWRT-JOCHJYFZSA-N 470.573 4.380 0 1 JIAF N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)C1 1857586302 VLNLXOAMDBIVHK-HXUWFJFHSA-N 457.505 4.092 0 1 JIAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@@H](C(C)C)C[C@@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356301103 VFAANDPJNGONEO-UBFVSLLYSA-N 452.643 4.052 0 1 JIAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2[C@H](OC(C)=O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C 2356563833 NVEVLIQBRMJMIO-TXYAIONSSA-N 488.577 4.126 0 1 JIAF O=S(=O)(O)[C@H](CC=C[C@H](O)c1ccc(O)cc1)CCc1ccc(O[C@@H](CO)c2ccccc2)cc1 2356827595 INGOYNLKYFIMMZ-PVHODMMVSA-N 498.597 4.374 0 1 JIAF Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1C 3048109 ANJANFRSBIYZLA-UHFFFAOYSA-N 484.574 4.138 0 3 JIAF O=C(O)CC[C@@H](NC(=O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1)C(=O)O 1627933 SIVCJCRKNZPKFJ-GOSISDBHSA-N 476.514 4.150 0 1 JIAF O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(Cc3ccccc3)C2=O)cc1 13440308 BNZDCQLEHKLBPD-UHFFFAOYSA-N 466.534 4.284 0 1 JIAF O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)Nc1ccccc1C(=O)O 13447118 DSUVGQWSMLTLIQ-UHFFFAOYSA-N 459.527 4.068 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12 13672432 DRUWRKDQVHKKLD-NSHDSACASA-N 456.890 4.043 0 1 JIAF COc1cc(OC)cc(-n2nc(C(=O)Nc3ccc(F)cc3Cl)c3ccccc3c2=O)c1 20768927 VXBGOTNCNIWIQH-UHFFFAOYSA-N 453.857 4.448 0 1 JIAF CC(=O)O[C@H](C)CCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 28346717 DTVTYYCEPYWSHN-GFCCVEGCSA-N 452.342 4.160 0 1 JIAF CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc(OC(F)(F)F)c2)cc1OC 28383443 VSRISVPSCMDVMK-UHFFFAOYSA-N 468.476 4.309 0 1 JIAF OCC1(N2CCN([C@@H]3CCc4ccc(OCc5noc(-c6ccccc6F)n5)cc43)CC2)CCCC1 28880912 WGLVWBKDRXWYBN-RUZDIDTESA-N 492.595 4.365 0 1 JIAF CC(=O)N1N=C(C2=C(c3ccccc3)[C@@H]3C=C(Br)C=C[C@@H]3NC2=O)C[C@@H]1c1ccco1 34858185 PSUOXXJHBIEOEZ-WSTZPKSXSA-N 478.346 4.346 0 1 JIAF CC[C@@H](c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 38749517 NTQOGRLUBILFEL-QFIPXVFZSA-N 489.645 4.460 0 1 JIAF CCC(=N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5 40373632 FOFMIPNNNXDVLR-JBNGERNLSA-N 498.627 4.049 0 1 JIAF COc1cccc(Cc2cc(C)nn([C@@H](C)C(=O)Nc3ccc(Br)cc3)c2=O)c1 42990016 IXJJOFFFTXGHHC-HNNXBMFYSA-N 456.340 4.113 0 1 JIAF Cc1ccc([C@@H](O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c(C)c1 72111288 IYRYUTRSQCCRII-XMMPIXPASA-N 488.993 4.012 0 1 JIAF CCN1CCN(c2nc(NCc3cccc(C(F)(F)F)c3)c3cc(OC)c(OC)cc3n2)CC1 82127210 IQSJHPVEKSDDJC-UHFFFAOYSA-N 475.515 4.420 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1OC 82144306 CWODTQCQLHIKPY-ROUUACIJSA-N 468.598 4.278 0 1 JIAF CCOc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCc2ccccc2)cc1 82191046 QUCCBUMZRMYKIA-IBGZPJMESA-N 485.588 4.415 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 82197973 BYXFAQPXEPMZCJ-DGHYEUMGSA-N 477.649 4.214 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95690358 YJDVPIUPODSEFW-ZYLNGJIFSA-N 473.658 4.421 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCC1)[C@@H](C)CO2 95693400 VSOIFNIWZGPCNV-RNHFSVANSA-N 473.658 4.421 0 1 JIAF CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1 96927478 JETOXSSXLNZTNO-UHFFFAOYSA-N 478.618 4.312 0 1 JIAF O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)[C@@H](c3ccccc3)NC2=O)cc1 100756267 XEESNKYKNQIVKB-JOCHJYFZSA-N 452.507 4.112 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 104550929 GZLNHHRFLHMNJK-PKNZVUARSA-N 486.653 4.291 0 1 JIAF NC(=O)c1cc(-c2ccc3scnc3c2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12 113202764 DYTSUWASUOJRHI-UHFFFAOYSA-N 456.527 4.169 0 1 JIAF C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccn3)nn(C)c2n1)c1ccccc1 117512310 NAFUUSQAXBQFMU-AWEZNQCLSA-N 455.440 4.305 0 1 JIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)c(F)c1)[C@@H](NCC)CC2 142207625 QHLBSJKIURKQQQ-DHLKQENFSA-N 464.622 4.477 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(N(CC)c2ccc3ncn(C)c(=O)c3c2)c1Cl 143515299 OGYQETQKMSCPAX-UHFFFAOYSA-N 452.939 4.036 0 1 JIAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)[C@H]1c1ccccc1 146323448 UYOPAJIVCLRWNU-OFNKIYASSA-N 499.558 4.482 0 1 JIAF Cc1nc2ccc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@](O)(Cc6ccccc6F)C5)cc34)cn2n1 203739733 ROCRMNZSDYZHLA-PIKZIKFNSA-N 498.562 4.366 0 1 JIAF Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCC(O)CC3)cc2F)cn1 224687623 JAYACYTYCMUGGU-UHFFFAOYSA-N 460.431 4.148 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C34CCC(CO)(CC3)CC4)nc12 586895710 VHWDCJBCQMJXIU-UHFFFAOYSA-N 498.566 4.119 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc4c(cc3[nH]1)OCCO4)C(=O)OC2 586916409 YKPFRDONIUYWKZ-PQMHYQBVSA-N 450.491 4.149 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cccc12 586941983 PXBXNVQXWUWJFY-UHFFFAOYSA-N 484.581 4.492 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(C)nccc3[nH]2)cc1 586949751 YKIRESSNCWVNRW-UHFFFAOYSA-N 468.535 4.150 0 1 JIAF O=C(O)CSc1ncccc1-c1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[nH]1 586969272 VANSEBUOYJYEQV-UHFFFAOYSA-N 474.951 4.256 0 1 JIAF N[C@]1(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)C[C@@H]1c1ccccc1F 587153752 BWMGHPUPIUVEGZ-IVZQSRNASA-N 456.930 4.498 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccnc(Cl)c4[nH]2)cn3C2CC2)C1 587172362 GPFADPRXBUZCNA-ZDUSSCGKSA-N 466.948 4.385 0 1 JIAF COC(=O)c1cc(I)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)[nH]1 587509559 ZPKFTSUXXWTAOP-HXUWFJFHSA-N 465.287 4.165 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598810 VJWCXOSWKHJHHT-KCWPFWIISA-N 460.482 4.388 0 1 JIAF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605554 AZWAHSVHHRFRJG-YWEHKCAJSA-N 482.444 4.267 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(C[C@@H](N)C(=O)O)cc2)N1 587745035 IZRPWQXFNHQLFP-ZIVSUXNBSA-N 483.381 4.369 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(N)c1N 587745871 KNQNAWSNFALSOA-BGJPBQGDSA-N 452.327 4.123 0 1 JIAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)cc1 587787471 VYXYFYDYPYFUHN-RTWAWAEBSA-N 477.542 4.316 0 1 JIAF COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CSc1nnnn1C 587842784 GKZCKMNMSRVTPY-QKVFXAPYSA-N 492.418 4.210 0 1 JIAF CC(C)(C[C@]1(c2ccc(F)c(F)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12)C(=O)O 962630485 FCZLDKIYKACRII-UIOOFZCWSA-N 468.500 4.356 0 1 JIAF COc1cc2c(cc1OC)[C@@](C)(c1ccnn1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681200 UMCMBPPSLGTMOP-QHCPKHFHSA-N 459.468 4.418 0 1 JIAF COc1cccc([C@]2(c3ccc(C)nc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1OC 962966845 ATQYSFAPNXWLQI-KOSHJBKYSA-N 474.891 4.230 0 1 JIAF CCc1ccc([C@]2(c3ncco3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963142918 LQGGBYOWIUBLLA-UZUQRXQVSA-N 455.536 4.232 0 1 JIAF COc1ccc(-c2c[nH]nc2[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1 963146265 XLHWYNZMNZXDGT-MHZLTWQESA-N 484.556 4.473 0 1 JIAF CCc1ccc([C@]2(c3cc(Cl)cc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963200651 FMUJFSLHPHWRIN-MCEYFSPLSA-N 495.410 4.329 0 1 JIAF CCOC(=O)[C@]1(c2ccccc2OC)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963853745 HVZPCAJGNOUMNC-XHCCPWGMSA-N 483.561 4.447 0 1 JIAF O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1Br)c1ccccc1-n1nccn1 1772598085 SNSPXEVGJTVASB-HOTGVXAUSA-N 495.303 4.207 0 1 JIAF CC(C)NC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21 1772604250 NMNKHDCMGOTGHX-QNWVGRARSA-N 481.468 4.184 0 1 JIAF Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1 1772619577 WLIGCTQLUKRHLK-UHFFFAOYSA-N 494.451 4.431 0 1 JIAF COc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(C(F)(F)F)c1 1772642369 NGQWUQYESZDKHI-UHFFFAOYSA-N 492.502 4.169 0 1 JIAF COc1ccc(C2=C(c3ccccc3)C(=O)N(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1OC 1772646429 OHWWYHLPQBSSIJ-UHFFFAOYSA-N 489.524 4.209 0 1 JIAF Cc1cccc2nc(Cn3cc(-c4cccnc4)nn3)n(-c3ccccc3C(F)(F)F)c(=O)c12 1857768965 FYIUHDNLSCZMFG-UHFFFAOYSA-N 462.435 4.415 0 1 JIAF CCO[C@@H]1C=C(CCC[C@H](O)CCC=C(C)CCC[C@H](C)C[C@@]2(O)C=C(C)C(=O)O2)C(=O)O1 2356799293 UGOCBUUDUANLSS-AOXNNKNRSA-N 464.599 4.478 0 1 JIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1OC 4055065 PTDNBHHXDZDTDR-CVAIRZPRSA-N 481.774 4.090 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4296600 MFQUFIGMFLAIQT-IFMALSPDSA-N 478.351 4.353 0 1 JIAF Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)CC2)cc1 9406829 MLWFJDKECLTRMP-UHFFFAOYSA-N 488.613 4.255 0 1 JIAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3ncc(Br)cc3N(C)C(=O)C2)cc1 13743166 VLOJXJUAMFFGBW-UHFFFAOYSA-N 461.323 4.374 0 1 JIAF Cc1nc2nc(N(Cc3ccc(F)cc3)C(=O)c3ccco3)nn2c(O)c1Cc1ccccc1 21660247 BKSWPVLLSGATPM-UHFFFAOYSA-N 457.465 4.308 0 1 JIAF COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](Cc2ccccc2)C(=O)O)cc1 27637856 RQIBDYSPEFKZCQ-XFKHSMSJSA-N 459.498 4.162 0 1 JIAF CC(C)N(CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)N(C)C)C(C)C 28132510 FQALZLYOTRJARA-SANMLTNESA-N 480.653 4.081 0 1 JIAF CC(C)CC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 28897136 OUIHMFRMZPDWQQ-UHFFFAOYSA-N 472.570 4.479 0 1 JIAF CCOC(=O)C[C@@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccc(Cl)cc1 35050003 NOOAZAAYHJQTGL-LJQANCHMSA-N 458.923 4.033 0 1 JIAF COc1cccc([C@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1 40973793 XSYXVRSGXZPMBZ-XMMPIXPASA-N 471.395 4.044 0 1 JIAF CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 40976887 YGRSMNBLJITOFR-CGPRNCPCSA-N 474.550 4.170 0 1 JIAF COc1cc2c(=O)c(-c3cc(OC)c4c(c3OC)OCO4)coc2cc1O[C@H]1CCCCO1 58590486 QPAQAJIFJDXJGS-FQEVSTJZSA-N 456.447 4.120 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccccc3[C@@H]3C[C@@H]3C(=O)O)c2)c2ncccc2c1=O 72109109 DDVHCGNQPCSRQB-GOTSBHOMSA-N 465.509 4.133 0 1 JIAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)OC(C)C)(c2ccccc2)c2ccccc2)n1 72170955 WDEOMRXYFYNLMF-QFIPXVFZSA-N 464.518 4.473 0 1 JIAF CC(=O)C1=NN(c2ccccc2)[C@@H]2N1c1ccccc1N1C(C(C)=O)=NN(c3ccccc3)[C@@]21C 73222701 HKKPFSLERRPXJE-SVBPBHIXSA-N 464.529 4.201 0 1 JIAF COc1cc(-n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)cc(OC)c1OC 82154343 OIKKFLIFGAUERU-UHFFFAOYSA-N 483.571 4.455 0 1 JIAF COc1ccc(/C=C(/[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)[N+](=O)[O-])cc1OC 84670635 XERXVNIMIOPXGZ-HVUZKSCUSA-N 468.531 4.350 0 1 JIAF COc1ccc2c(c1OC(=O)c1ccccc1OC(C)=O)CN1CCc3cc4c(cc3[C@H]1C2)OCO4 95595816 CDNHSECVYMXQPU-JOCHJYFZSA-N 487.508 4.224 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1cccc(F)c1 95733787 SHPIGGYHGMASQB-GGUMNFRJSA-N 496.583 4.172 0 1 JIAF COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc(N)cc1 169337435 IJWRDQNTCULUMM-KPKJPENVSA-N 462.502 4.186 0 1 JIAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(COCCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707199 LQOGSXFZGBHCKJ-GOSISDBHSA-N 472.467 4.083 0 1 JIAF CC(=O)N1CCc2ccc(-c3cc(Nc4cccc(N5CCC[C@H]5C)n4)c4nccn4n3)cc2C1 207402324 HSUUPICOYVZUDF-GOSISDBHSA-N 467.577 4.428 0 1 JIAF O=C(c1ccc(Cl)cc1-n1nccn1)N1CC[C@H]1c1nc(-c2ccccc2OC(F)(F)F)no1 218134307 UTROGYBGAXJJHW-HNNXBMFYSA-N 490.829 4.457 0 1 JIAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1F 225246185 LIRCCRMZQAVQOR-TYGXQLQZSA-N 450.359 4.125 0 1 JIAF CCN1C(=O)O[C@@H]2[C@@]3(C)CC[C@@H]4c5ccc(O)cc5CC[C@H]4[C@@H]3C[C@]2(O)[C@@H]1c1cccc(C(N)=O)c1 299855569 BLDYCFKUCNVJIN-GMWBQBCISA-N 490.600 4.270 0 1 JIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299886322 WZTWVKAHHUKNIB-FUDKSRODSA-N 453.970 4.340 0 1 JIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Br)cc1 299887088 YGZQGQPDRZTDQI-IVVIFDIFSA-N 462.340 4.466 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccccc3C(C(C)=O)C(C)=O)[nH]c2c1 586882550 XSEWICVTZQUTCC-UHFFFAOYSA-N 477.542 4.301 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 586950118 AWRHFGLQCQTCGV-UHFFFAOYSA-N 476.967 4.056 0 1 JIAF COc1cc(-c2nc3cncc(OC)c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995710 NADAVHXGUYGPOE-UHFFFAOYSA-N 483.322 4.422 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(F)c(Br)c2[nH]1 587000777 VHBZAIBBMFKMMV-UHFFFAOYSA-N 469.108 4.195 0 1 JIAF Cc1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2n1 587178549 DZTYVPXGCOLEJW-UHFFFAOYSA-N 461.044 4.143 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(N3CCNCC3)cccc21 587476468 UMFSBRGKFZWIMJ-LJAQVGFWSA-N 468.553 4.208 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ncc(N)cc3Br)c(=O)c3ccccc23)c(O)c1 587665230 JOZBHMTVVGWIQC-UHFFFAOYSA-N 480.366 4.344 0 1 JIAF S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2c1 653900924 GUJCOZPKOPABIC-UHFFFAOYSA-N 477.421 4.299 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CC(=O)c1ccccc1O)c1ccco1 963150726 SBSIHMGEYNKEDL-GYCJOSAFSA-N 484.530 4.205 0 1 JIAF CN1CCc2c(Br)cccc2[C@]1(/C=C1\NC(=O)c2ccccc2N1)C(F)(F)F 963268972 CNIKHLGIDVUEMR-DPWKNNTCSA-N 452.274 4.392 0 1 JIAF Cc1ccc(-c2cc3c(=N[C@@H](c4ccc5c(c4)CCO5)P(=O)(O)O)nc[nH]c3s2)cc1 1772634655 ORNKDTLGUAHCGN-OAQYLSRUSA-N 453.460 4.312 0 1 JIAF CCN(CC)CCN=c1[nH]c(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12 1857561073 QQMPDLYQWNTWCK-MDWZMJQESA-N 459.015 4.033 0 1 JIAF Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3I)ccc12 1857565804 HIXSBKGVUREKKC-UHFFFAOYSA-N 464.255 4.221 0 1 JIAF O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(I)c(O)c2)CC1 1857568016 AGWREIGZDFZMAC-UHFFFAOYSA-N 469.706 4.385 0 1 JIAF COc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2cccc3ccccc23)cc1 1857594409 OLMQICLTOWEQRQ-UHFFFAOYSA-N 460.555 4.257 0 1 JIAF O=C(NC1CC1)c1ccnc(Nc2nc3cc(Nc4ccc(C(F)(F)F)nc4)ncc3[nH]2)c1 1857602905 XIUPSWDGAAZIOR-UHFFFAOYSA-N 454.416 4.146 0 1 JIAF COC(=O)c1c(O)ccc(CC=C(C)C)c1C(=O)c1cc(C)cc2c1O[C@@H](C(C)(C)O)CO2 2356323587 DBPKITXSGZVNJG-HXUWFJFHSA-N 454.519 4.138 0 1 JIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1C[C@H](OC(=O)CC(C)C)[C@@]1(C)[C@H]2[C@@H](O)C[C@H]2C(=O)OC[C@H]21 2356853078 QWAYDMBQPTVTCO-OVPMVLTOSA-N 492.653 4.290 0 1 JIAF COc1ccc([C@H](CC(=O)N2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1 13661327 LGAWCDWXHZZKRH-DEOSSOPVSA-N 476.573 4.289 0 3 JIAF COc1ccc(CCN2C(=O)COc3ccccc3[C@@H]2C(=O)Nc2c(C)cccc2C)cc1OC 95567355 GULHDLOYLHRDJV-HHHXNRCGSA-N 474.557 4.464 0 3 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296379 ZOOZJLPASNQOBP-KPFFTGBYSA-N 464.324 4.009 0 1 JIAF CCC(=C/[C@H](C)CCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C 13648985 PIZRSUNIBCGPQS-QXJVWAASSA-N 490.666 4.292 0 1 JIAF COC(=O)c1[nH]c2cccc(OC)c2c1C(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1 13776696 FELLELJGYHSTGT-UHFFFAOYSA-N 454.486 4.296 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)CCC2 13834003 KKLFMCMEERQJRK-IBYPPEKWSA-N 482.527 4.413 0 1 JIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1OC 16032408 HSIIMOPXCLEGKM-QDPGVEIFSA-N 499.542 4.209 0 1 JIAF biogenic O=C(Cc1ccc(N2CCOCC2=O)cc1)Nc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1 27208133 ZGDKIPGELVKHRS-UHFFFAOYSA-N 466.950 4.489 0 1 JIAF N=C(N)SCCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2ccccc21 27765780 OPQUGNXQOSDRMT-UHFFFAOYSA-N 454.555 4.378 0 1 JIAF COC(=O)CNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 40764432 ULPTXDPPZXOQOX-JDACBGMSSA-N 459.627 4.422 0 1 JIAF COc1ccc(-n2c(=O)n(CCCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1 40917234 RDKWEZMEUOXORN-UHFFFAOYSA-N 472.589 4.022 0 1 JIAF Cc1c(Cc2cccnc2S(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O 43206324 OXUVQJSYCSENDV-UHFFFAOYSA-N 456.470 4.131 0 1 JIAF COc1cc(-c2nc(NCC3CCCCC3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143723 MESLBTPTTSWMPT-UHFFFAOYSA-N 454.571 4.398 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 82153746 XDOZRCVIOVYRMU-AVRDEDQJSA-N 457.578 4.041 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 95687843 JFLMHRKNEZCKKO-OHUGHZGNSA-N 473.658 4.421 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ncc(C3=CCCC3)cc2C1=O 95708762 ICWDWFFDSRPFBF-NXMSCROESA-N 496.583 4.172 0 1 JIAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 95901858 GAKFIKLLFOVZGV-DJKZJWHWSA-N 497.567 4.303 0 1 JIAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@H](N[C@H](CC(C)C)C(=O)O)C(=O)NCc1ccccc1 113900045 LFUUKSBWHVKXAA-IRLDBZIGSA-N 499.995 4.444 0 1 JIAF O=S(=O)(CCCF)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114981612 CZHDXPQPFJGSLH-QHCPKHFHSA-N 481.033 4.307 0 1 JIAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3Cl)ccc2[nH]1 141574421 ZFXYMFJMJILFMH-XMMPIXPASA-N 462.893 4.244 0 1 JIAF OC[C@@]1(CCCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 169289908 ONHZVISJAPERIM-IKETYLIHSA-N 489.656 4.204 0 1 JIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(Br)cc1 169350266 NEYZCUOTUXHMPM-VPPOCLQFSA-N 475.379 4.433 0 1 JIAF CCCN(C[C@H]1[C@@H]2COC[C@@H]21)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 261154795 PQNJSDAXWWLRJQ-NNZMDNLPSA-N 487.622 4.344 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(F)c2)[C@@]12C(=O)Nc1ccc(F)cc12 299849768 VAOMZMHLXNKMHQ-OTNCWRBYSA-N 450.441 4.280 0 1 JIAF CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1 473112965 DXFJWZMNQMYZKB-XMMPIXPASA-N 471.479 4.293 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)c(F)c(F)c2[nH]1 586947232 ZMRIPXIZBSQGTL-LLVKDONJSA-N 486.338 4.036 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc(Cc5ccccc5NS(C)(=O)=O)[nH]c4c3)o2)cc1 586950058 NWKQHENOMJYJOZ-UHFFFAOYSA-N 475.530 4.251 0 1 JIAF O=C(O)c1cc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2cc1F 586954985 QPYQNOYDOIBFKX-UHFFFAOYSA-N 453.495 4.122 0 1 JIAF CN(C)CCOc1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1 587064345 QRYMCUFOMPKDKK-UHFFFAOYSA-N 452.942 4.064 0 1 JIAF CCOC(=O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587109505 WRWBXVUHOHRYOP-KRWDZBQOSA-N 467.469 4.284 0 1 JIAF COc1cncc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587202015 AKPTXLRMUWGREE-IBGZPJMESA-N 460.490 4.068 0 1 JIAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587204957 WBPIKYYBKGOSTL-QGZVFWFLSA-N 493.461 4.052 0 1 JIAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]1)C2 587246530 GZXCKNSYTYXPDK-DEOSSOPVSA-N 482.993 4.369 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587369153 CXZARKXVURIOQJ-ZCYQVOJMSA-N 469.534 4.494 0 1 JIAF COC(=O)c1cccc(OCCOc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)c1 587439367 ADZATGSICKDHPX-GJZUVCINSA-N 460.482 4.428 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@H](c1ccccc1)Oc1cc(O)cc(O)c12 587619580 YFLXJUFAUORRGL-WSHBGFIESA-N 482.444 4.363 0 1 JIAF COc1cc(I)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587737909 ICRDPJONKNQEGA-ZKANADHPSA-N 477.115 4.220 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808174 PKUXWDCZVQNITD-QKVFXAPYSA-N 452.320 4.248 0 1 JIAF CCOC(=O)c1cc(OCC)n(-c2nn(COc3ccccc3F)cc2Cl)c1OCC 587944643 DSYIJEFLOAHPKW-UHFFFAOYSA-N 451.882 4.477 0 1 JIAF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc(Br)c1)c1ccccn1 653905151 JEAJNRGVXLGJAW-JOCHJYFZSA-N 489.377 4.464 0 1 JIAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@@]12c1cc(OC)c(OC)cc1C[C@@H](C)N2C 962642011 YCSIVNJBEQTZLO-OYLFLEFRSA-N 459.489 4.299 0 1 JIAF COc1ccc([C@@]2(CCC3OCCCO3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962691226 BMLYLEJWBUQUKL-NZQKXSOJSA-N 483.458 4.239 0 1 JIAF COC(=O)C[C@@H]1C(=O)N(Cc2ccc(C)o2)C=C[C@]12c1ccsc1CCN2Cc1ccco1 962702821 HDHQWWXLXRVUPB-BWKNWUBXSA-N 466.559 4.232 0 1 JIAF N=C(N)NCCCOc1ccc(CN=c2[nH]c3ccc(Oc4ccc(O)cc4)cc3s2)cc1 1857538719 PDPWYIOVFRFRBH-UHFFFAOYSA-N 463.563 4.080 0 1 JIAF CCOP(=O)(OCC)[C@]1(Cc2ccc(F)cc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 1857592606 MOENSVDMWUJSGJ-JTAQYXEDSA-N 458.426 4.221 0 1 JIAF CC(=O)O[C@@H]1CO[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCC=C(C)[C@@H]3C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 2356543889 VGUHLWRVJLTZOP-RMISMHCDSA-N 480.598 4.096 0 1 JIAF CCCC[C@H](O)[C@H](O)C=CC(Cc1cccc(O)c1)=C(CCCCCCCC(=O)O)C[C@@H](O)CO 2356777788 DIBCPXPVQYYRGQ-KWXIBIRDSA-N 492.653 4.258 0 1 JIAF Cc1cccc(C(=O)N2CCC(=O)N([C@H](COCc3ccccc3)Cc3ccccc3)CC2)c1 8680197 CTQBCABDXWSPPB-MHZLTWQESA-N 456.586 4.498 0 3 JIAF CC(C)C[C@@H](CO)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@H](CO)CC(C)C 36382946 BMDCDMXUEFRMGO-UIOOFZCWSA-N 476.683 4.050 0 3 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4041015 ZINSQBKIJBAQKI-JTHBVZDNSA-N 460.981 4.095 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4053202 LMMQDNISMADOIP-DGWZTRNLSA-N 453.542 4.230 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4055782 ZEYYYWZAXXHLHS-RBBKRZOGSA-N 478.351 4.353 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215184 ZBIVGFCBYQILFP-VHHKXPHXSA-N 464.603 4.250 0 1 JIAF CCOc1ccc(OCC)c(NC(=O)[C@@H](NS(=O)(=O)c2cccs2)c2ccccc2)c1 8592798 UNTVNNCYRAZRKK-NRFANRHFSA-N 460.577 4.204 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCCCC2)[C@@H]1c1cn(C)c2ccccc12 9776825 NTHFRLFIGFJGFU-SXOMAYOGSA-N 472.633 4.471 0 1 JIAF CCCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 13526727 BQHUSCLVOWMCKW-UHFFFAOYSA-N 451.470 4.472 0 1 JIAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C1(c2ccccc2)CCCC1 13582997 QCIBLZOXIYYDOQ-BHQPJMTKSA-N 499.696 4.131 0 1 JIAF C[C@H]1CN(C(=O)N2c3cc(Cl)ccc3-n3cnc(C(=O)OC(C)(C)C)c3C2(C)C)C[C@@H](C)N1 13796072 RJCIQNZZLSAFJT-GASCZTMLSA-N 474.005 4.338 0 1 JIAF C[C@@H]([C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 13863712 NFYHRIITTGWAQV-JXFKEZNVSA-N 470.441 4.468 0 1 JIAF CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OCC)c(OC)c2)C1=O 15955777 VCMGWWNYBNXDCP-AJTFRIOCSA-N 475.589 4.450 0 1 JIAF biogenic CCCCc1ccc(C(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 28251334 KYUOSLGZJUXLCI-UHFFFAOYSA-N 474.557 4.077 0 1 JIAF O=C(O)[C@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)N1Cc2ccccc2C1=O 52569897 HDKDWYIXDNVCLK-VWLOTQADSA-N 470.573 4.062 0 1 JIAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C3CC3)N=C12 71334069 APZADSVSBJRZND-FQEVSTJZSA-N 465.479 4.446 0 1 JIAF Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C 72105372 ZFXAKABDBJBQPU-UHFFFAOYSA-N 463.601 4.187 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC 82143400 KMBDCWRMPAHLQG-YLJYHZDGSA-N 468.598 4.468 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(N3CCCCC3)nc2-c2ccc(-c3ccccc3)cc2)CC1 82159261 ISMXBYGVMUMAHV-UHFFFAOYSA-N 469.589 4.105 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95592076 JENXBMNLMNZGDU-PQBYYLDZSA-N 467.650 4.414 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccccc2)O3)c1 95700386 OMJKSUXKOSBROH-NOMHHCBYSA-N 489.616 4.109 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@@H]21 95888032 DUCVRELIWTZJHA-UMXIMWEHSA-N 497.636 4.035 0 1 JIAF CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)cc3)CC2)CC1 101094375 VZKPTHAFKKTYRC-HZCBDIJESA-N 475.630 4.025 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2c2cc(C)no2)n2c1COCC2)c1ccccc1 146139661 BMNVFDOFFJZGCI-NHCUHLMSSA-N 462.550 4.173 0 1 JIAF Cc1cc(C)n(CCC(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)n1 168462130 IGLCSGFXHNQMED-JFYQVNSESA-N 497.437 4.236 0 1 JIAF CCc1cnc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1 200583555 UVPDMGKKTPOZPO-UHFFFAOYSA-N 461.591 4.301 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ncc(OCc3ccc(F)cc3F)cn2)n1 221128093 ARSKJOKTKHQAJH-AUUYWEPGSA-N 470.480 4.278 0 1 JIAF CCCC(=O)O[C@H]1C[C@@]23[C@@H](CC[C@H]4C(=O)O[C@@H](O[C@@H]2OC(C)=O)[C@H]43)[C@@]2(C)CCCC(C)(C)[C@H]12 238764339 WASBIDZOBKZSGB-KLGIDRPOSA-N 462.583 4.366 0 1 JIAF CC(C)[C@@]1(O)C[C@]2(O[C@H]3C[C@H]4[C@@H]5C(=O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@]1(C)O 255281539 XQZFXRHLMVBGSW-SZTADQLBSA-N 490.681 4.042 0 1 JIAF COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)c1 299821412 KCFQNPSTDRFCFF-UHFFFAOYSA-N 458.562 4.342 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)N(C(=O)Cc2ccccc2OC)C1 299876940 GLVNJZJVINNNJE-WABZNMTCSA-N 470.654 4.211 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)nc-2[nH]1 587000150 GJPDPLLBFGOQIA-VOTSOKGWSA-N 480.322 4.326 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1 587070888 IKYNSACRDAXZPS-GOSISDBHSA-N 479.002 4.275 0 1 JIAF CCOC(=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587157116 GGQJAELFVHBXJE-UHFFFAOYSA-N 459.275 4.476 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2c1 587166985 LZMARFMDRFGTNF-OUKQBFOZSA-N 466.494 4.163 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccc(O)cc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587406246 AOKGWEYOWUYJPD-OKMGNEIESA-N 471.509 4.442 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccco1)[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587456633 WPOYNOQYFSNZIT-PEAOAJNJSA-N 458.466 4.386 0 1 JIAF CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583104 QEMWLTQZOXUYFX-PZUUQERRSA-N 466.534 4.179 0 1 JIAF CCOc1ccc(-c2nn(C(=O)Cn3nc(C)c(C)c3C)c(=O)c3ccccc23)cc1OCC 587668410 AIQUQNPDGVMEHM-UHFFFAOYSA-N 460.534 4.323 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC/C2=C\N(C)C)N1 587771043 UZDXAKXKXMTXRK-XHTPRNKISA-N 468.411 4.404 0 1 JIAF COc1ccc([C@@]2(c3c(N)nc4n3CCC4)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587775665 SZJUWTRHFNAEPQ-JCQPUDPBSA-N 471.374 4.148 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc12 587834981 USCARJNDZTZGKY-VKTRGTBVSA-N 498.304 4.068 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC[C@]3(C2)c2ccccc2C[C@H]2CN(c4ccccc4)CCN23)cc1 962649566 XOUJLIQVEFZNDV-LSYYVWMOSA-N 473.642 4.032 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](CCC2OCCCO2)(c2cccc(Br)c2)N1 963231700 YMIJORVERDFGQK-DHLKQENFSA-N 497.389 4.383 0 1 JIAF O=C(NCc1cccc(Cl)c1F)c1c(Nc2ccc(-c3ccccc3)cc2)nc(O)n(O)c1=O 1772616168 ZCMGWJCTTZAAOX-UHFFFAOYSA-N 480.883 4.319 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](CO)c4ccon4)c(Cl)c3C2=O)c(O)n1 1772650143 RPAFYSAXQMMBRU-INIZCTEOSA-N 462.333 4.022 0 1 JIAF COc1cc(CNC(=O)/C=C/c2cccc(OC)c2OC)ccc1OCc1nc(C)c(C)nc1C 1857570652 PDAMOMKILCHSHE-ACCUITESSA-N 477.561 4.336 0 1 JIAF N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(-c4ccoc4)nc3)[nH]2)CC1 1857597898 PYGTZVRFDCFIIR-IYARVYRRSA-N 458.570 4.444 0 1 JIAF O=c1c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2nc2n1CCc1c-2[nH]c2ccccc12 1857609229 HNJGIINTXRYWAS-UHFFFAOYSA-N 460.490 4.041 0 1 JIAF COc1ccccc1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1 1857614213 HVOHLUNNYMNOQY-UHFFFAOYSA-N 468.605 4.074 0 1 JIAF CCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H]3CC[C@@H]4C(=CC[C@@H]4c4ccoc4)[C@@H]3[C@H](O)[C@@H]3OC[C@]1(C)[C@H]32 2356737254 GQMNNLWLLADUIS-SMQDQRBWSA-N 484.589 4.005 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN4CC[C@@H](NC(C)=O)C4)C=C3C)o2)cc1 2356871021 XWMJBYITOXTMAE-XJTUCQONSA-N 466.626 4.353 0 1 JIAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 2487566 LZSPWXLOGQABRC-NRFANRHFSA-N 473.614 4.201 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 4044785 LKHDZKLLZYZIGR-BUAQGSAMSA-N 496.611 4.248 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4051563 YHCYCASNFIEUML-NNHSVBFJSA-N 475.383 4.073 0 1 JIAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2ccc(C(=O)c3ccccc3)cc21 13737549 HEFLLZIDBMPCHI-BKMJKUGQSA-N 484.581 4.384 0 1 JIAF COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1c(Cl)cccc1Cl 26379103 PBRYZURBFBBXQX-UHFFFAOYSA-N 461.345 4.355 0 1 JIAF O=C1CC[C@@]2(NCCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 35050554 ZHVLHUNBLJWDPM-ZLPBPMGLSA-N 493.047 4.409 0 1 JIAF COc1cc(C(=O)Nc2ccccc2-c2cn3cc(CN(C)C)sc3n2)cc(OC)c1OC 40951382 RTHZXWDQJBZVPR-UHFFFAOYSA-N 466.563 4.403 0 1 JIAF Cc1cnccc1/C=C/c1cccc(OCCN2CCc3ccc(S(C)(=O)=O)cc3CC2)c1 45167412 IGGLENYAMRGZBO-VOTSOKGWSA-N 462.615 4.444 0 1 JIAF COc1cc2nc(N3CCC(c4ccccc4)CC3)nc(NCc3ccc(=O)[nH]c3)c2cc1OC 45322775 CFCIGDJHRMNEEC-UHFFFAOYSA-N 471.561 4.331 0 1 JIAF C[C@H](Nc1nccc(N(C[C@@H]2CCCNC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 49067439 TWZNWJOWCOVCBL-VQTJNVASSA-N 457.578 4.231 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1cccc(F)c1)C2 72125067 HWZSDECUKARGIQ-ZUEVXXBESA-N 466.460 4.197 0 1 JIAF C[C@@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2CCCN1CCCC1=O)c1ccccc1 82187882 QVXPUBDYOXPTRM-IBGZPJMESA-N 470.577 4.427 0 1 JIAF CC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cccc(Cl)c3)n[nH]c2C1(C)C 114179640 PZUMEWLTVOMAKG-ROUUACIJSA-N 471.005 4.045 0 1 JIAF COc1cc(C(=O)c2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc(Br)c1OC 116020535 HBCREWJFLYORHK-UHFFFAOYSA-N 480.318 4.340 0 1 JIAF CC(C)(CNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)N1CCOCC1 146406108 MVGPWAZXISKOAC-UHFFFAOYSA-N 465.667 4.275 0 1 JIAF CCc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)cccc21 200925224 XLYKRUMFTMQYIR-UHFFFAOYSA-N 479.466 4.292 0 1 JIAF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](CCOCc1ccccc1)C(=O)C3 217083861 KYHDFAGHHSCKRP-PBNZBDRISA-N 475.629 4.291 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)c2ccccc2OCc2ccccc2)C1 299876459 FTBJQURAPGWZQG-DSYNPFFXSA-N 494.632 4.085 0 1 JIAF COC(=O)c1ccc2nc(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2c1OC 586915474 NQEMMXBQQYYQPO-AWNIVKPZSA-N 480.517 4.173 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1 587050612 PRRPTQOMYNYCBB-KTKRTIGZSA-N 481.000 4.359 0 1 JIAF CCN1C(=O)C[C@@H](c2nc3cc(I)cnc3[nH]2)[C@@H]1c1ccccc1Cl 587060809 GIAQCICHVVBIAD-WBMJQRKESA-N 466.710 4.293 0 1 JIAF CCOC(=O)Cc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170770 JNNXXYKAURYHMO-UHFFFAOYSA-N 453.495 4.275 0 1 JIAF O=C(N[C@@H](c1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccccc1 587218538 JKCWUNAORQJFPM-IBGZPJMESA-N 459.449 4.376 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCO)cc1Br 587537653 ABLPGLAEDZEKAT-SIKLNZKXSA-N 457.276 4.229 0 1 JIAF Cc1cccn2c(=O)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCSCC3)nc12 587539690 XLVXOZULCOGKTM-NRFANRHFSA-N 461.587 4.141 0 1 JIAF O=Cc1ccc(OCCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 587566357 INPXHLFPXHJTAL-UHFFFAOYSA-N 455.923 4.451 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612361 JQEAHUAIOXQYCQ-AVRDEDQJSA-N 458.875 4.096 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cc3ccccc3o2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614863 DHADWFMDKIWFBA-BKMJKUGQSA-N 458.422 4.128 0 1 JIAF COc1ccccc1[C@@]1(/C=C2\NC(=O)CS2)N[C@H](C)Cc2cc(Br)c(F)cc21 587857937 NMTXITUNNDVRMP-JZRGSTMOSA-N 463.372 4.079 0 1 JIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)n2)cc1OC1CCN(C(=O)c2ccno2)CC1 653830136 ORUXXYFQXURYJR-UHFFFAOYSA-N 474.439 4.333 0 1 JIAF COc1ccc2c(c1OC)[C@@](C(=O)Nc1ccc(F)c(F)c1)(c1cccn1C)N(C)[C@H](C)C2 962615947 AQMXISSDWSRJRZ-SGANQWHYSA-N 455.505 4.079 0 1 JIAF COc1ccc2c(c1)c([C@@H]1N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)cn2-c1ncccn1 962731884 UQAVCBSJTRTXHW-PZJWPPBQSA-N 452.436 4.164 0 1 JIAF CON/C=C(/C(=O)Nc1ccc(Cl)cc1Cl)[C@]1(C)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963581652 NKZRFYBCQVQJBF-JIPUYBPKSA-N 480.392 4.434 0 1 JIAF N=C(Nc1ccc(I)cc1)Nc1ccc(I)cc1 1772601727 VRTSVSOJRVUFCQ-UHFFFAOYSA-N 463.060 4.355 0 1 JIAF CO[C@@H]1C[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCCC4)c3=O)c2C)O[C@H](C(C)(C)C)C1 1857595732 KSZVBBHHFULCRZ-QYZOEREBSA-N 474.602 4.440 0 1 JIAF CC1(C)O[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)CC[C@@H]1O 2356586336 VIOYSPVPEAYUTR-OAOYCPEPSA-N 490.725 4.437 0 1 JIAF COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@H]3NC2CCOCC2)cc1 2356865915 WDIYEOMOMINMGI-JZTSUELASA-N 472.670 4.196 0 1 JIAF COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1 61924444 KEAYUQPHBRNGEP-KBXCAEBGSA-N 450.413 4.251 0 3 JIAF CC(C)(C)N(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccccc1Br 96019967 TVGJFXCFCFPDRK-UHFFFAOYSA-N 463.401 4.078 0 3 JIAF O=C(NCc1ccco1)c1csc(N2CCN(Cc3cccc(C(F)(F)F)c3)C2=O)n1 205209273 FHSOKCVVNKCCLL-UHFFFAOYSA-N 450.442 4.127 0 3 JIAF O=c1nc(NCCCN[C@H]2CCNc3c(Cl)cc(Br)cc32)[nH]c2ccccc12 1549808 ZIUQHDNJQSKCGQ-INIZCTEOSA-N 462.779 4.288 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076256 SGQRCNCJCOTFNN-WEWMWRJBSA-N 473.573 4.093 0 1 JIAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@H](c2cc(OC)c(O)c(OC)c2)[C@H](CO)O4)cc1 14884967 SNQTUOYUOKUVTK-WIOPSUGQSA-N 492.480 4.065 0 1 JIAF biogenic COc1cccc(NC(=O)N[C@H]2C[C@@H](c3nc(-c4ccc(OC(F)(F)F)cc4)no3)N(C)C2)c1 20464123 DTKQRRBAWMVAKD-YJBOKZPZSA-N 477.443 4.211 0 1 JIAF biogenic COc1ccc(N2CCN(c3ccc(C)c(C(F)(F)F)c3)C2=O)cc1OCCN1CCOCC1 28528151 UKQLIKOYYKABPU-UHFFFAOYSA-N 479.499 4.180 0 1 JIAF COc1ccc(C[C@@H](C)NC[C@@H](O)COc2ccccc2/C=C/c2cc(C)no2)cc1OC 29231061 AYGMDMLHZRHNBE-GAPZJSMVSA-N 452.551 4.131 0 1 JIAF CCN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl 40431269 BAYWCFNEQZVNCY-KRWDZBQOSA-N 485.311 4.460 0 1 JIAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(OCCO)cc2n1-c1ccccc1 64528206 KTXXJZDGZXWMNP-UHFFFAOYSA-N 487.575 4.085 0 1 JIAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Cl)c(F)c23)c1 71329861 RXTIGNVTYIJYQG-UHFFFAOYSA-N 477.989 4.236 0 1 JIAF CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1csc(-c2ccccc2OCC)n1 82073972 DIQRIPJVTJNQSH-UHFFFAOYSA-N 474.671 4.299 0 1 JIAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144356 RDQXTOHWFPWCEA-UHFFFAOYSA-N 468.598 4.278 0 1 JIAF O=C(c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccccc1F)N1CCOCC1 82150448 VXMYDBTUQOZDSW-UHFFFAOYSA-N 460.431 4.386 0 1 JIAF CC[C@@H](C)Nc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(-c3ccccc3)cc2)n1 82159391 BBAGQFNHNWHLCW-LJQANCHMSA-N 457.578 4.325 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82209201 LTYSYEOUWLUXGH-XMMPIXPASA-N 468.557 4.084 0 1 JIAF CCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)CCCCO)O3)O1 85595047 RATUIXLLNKEXBB-JLUONLGWSA-N 460.567 4.181 0 1 JIAF biogenic,in-vitro CCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1 95586864 PTMBZMCLDGMBFT-UHFFFAOYSA-N 461.543 4.058 0 1 JIAF Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC1CCCCC1)C(=O)Nc1nccs1 95603266 WADVHYJTRIDKDF-FQEVSTJZSA-N 477.652 4.480 0 1 JIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(C)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1 96270863 YTNFDGWRKQEREI-CLJLJLNGSA-N 488.650 4.017 0 1 JIAF Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCC(N2CCOCC2)CC1 115620793 NFGQINUSUMNGDA-UHFFFAOYSA-N 459.590 4.019 0 1 JIAF O=C(Nc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1)N1Cc2ccc(F)cc2C1 167752913 YWUSKQOFPWJYKF-UHFFFAOYSA-N 450.558 4.464 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695477 PLUXKLCJBWWQTI-DNQXCXABSA-N 461.514 4.470 0 1 JIAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@@H](C(=O)OC)[C@H]1c1cccc(C(F)(F)F)c1Cl 169712719 DAZUMWBSSONIGJ-IAGOWNOFSA-N 483.874 4.420 0 1 JIAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4csnc34)cc2)CC1 221269240 SFOCUQRNTNHDQX-UHFFFAOYSA-N 473.620 4.110 0 1 JIAF CS(=O)(=O)N[C@@H](c1ccc(CN2CCO[C@H](c3ccccc3Cl)C2)cc1)C(F)(F)F 261117711 IZSIOYYUIHWQLI-OALUTQOASA-N 462.921 4.066 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(Br)ccnc3[nH]2)c1 586929463 VFOWYOGJFQELFR-UHFFFAOYSA-N 492.443 4.408 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587140692 IVVROQNOQZCYAD-QZTJIDSGSA-N 453.927 4.145 0 1 JIAF COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4ccc(O)c(OC)c4)Oc4cc(C)c(C)cc41)[C@@H](C2)C3=O 587453766 HADZJHUUBLWRFG-QBLOJZIGSA-N 472.493 4.372 0 1 JIAF CC[C@@H]1[C@@H](C(=O)OC)[C@@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587517061 GMBPLBRGGUSBDK-BNIKKZEQSA-N 457.567 4.478 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC[C@H](N1C(=O)c3ccccc3C1=O)C2 587583539 SSDNLAOGVFNFQK-GUDGPEQWSA-N 455.466 4.331 0 1 JIAF CC(C)(C)C(=O)N1CCOc2nc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc21 587598675 XWRVNOUESGQFCI-OFNKIYASSA-N 460.486 4.262 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(C)c1cccc(Br)c12 587679292 FTCJCSDWISRDOL-LZVRBXCZSA-N 454.137 4.105 0 1 JIAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)(F)Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587706639 RKAIFKNKMDDMMK-HUTHGQBESA-N 464.713 4.199 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCn1c(O)nc2ccccc2c1=O 587866509 MEFFWEQCHRTOFQ-UHFFFAOYSA-N 472.423 4.114 0 1 JIAF COc1cccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c12 587953987 XYAPOXXELJATRP-GOTSBHOMSA-N 488.496 4.397 0 1 JIAF O=C(NCc1cccnc1)c1cc([C@]2(C3CC3)NC3(CC3)Cc3ccc(Br)cc32)c[nH]1 961317105 DZKNEQUWPLPJIB-VWLOTQADSA-N 477.406 4.434 0 1 JIAF NC1=C(c2ccccc2)[C@@]2(N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c2ccccc21 962632203 ITCFWGAJLRVDKI-YKSBVNFPSA-N 452.432 4.268 0 1 JIAF C[C@]1(c2ccc(I)c(F)c2F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968565 OXWLOBIWMDAITM-PIGZYNQJSA-N 499.629 4.363 0 1 JIAF COc1cc2c(cc1OC)[C@H](CC1(c3ccccc3)COC1)N(C(=O)c1ccccc1N)CC2 963148110 YQDAFVZEJRHSRN-DEOSSOPVSA-N 458.558 4.384 0 1 JIAF C[C@@H](C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772606369 AFGAOETWTWDXRF-RADWXHQJSA-N 457.521 4.155 0 1 JIAF CN(C)C(=O)O[C@@H]1C(=O)N(C)c2ccc(Cl)cc2[C@]2(c3ccccc3)[N@@]1C2(Cl)Cl 1857624234 KKJMOKLDOLBGQK-LGRWACDXSA-N 454.741 4.031 0 1 JIAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](c1cccc(Cl)c1)C2 1857654657 WDXQLKNAZIRFHC-HXUWFJFHSA-N 469.921 4.436 0 1 JIAF Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21 1857771014 WCHZXBLXXAFJCN-UHFFFAOYSA-N 467.451 4.248 0 1 JIAF CCn1cc(-c2nc3scc(-c4ccccc4)n3n2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 1911575358 SHSZQABKARVOET-UHFFFAOYSA-N 488.592 4.351 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC[C@H](C)[C@H]3CCC(C)=C3C2)[C@@H]1O 2356404354 LJXJZVKMLZTIPP-RYWQBSHXSA-N 450.616 4.289 0 1 JIAF CC=CC=CC=CC(=O)O[C@@H]1[C@H](OC)C2=C(C(=O)N([C@H](C)C(=O)O)C2)[C@]2(C)CCCC(C)(C)[C@@H]12 2356710854 XLXWUZYXNWCPMH-BTPAJHBMSA-N 471.594 4.060 0 1 JIAF COc1ccc([C@@H](C(=O)NC2CCCC2)n2c(C3CCN(C(C)=O)CC3)nc3ccccc32)cc1 199235125 WIMFRVPZEKCTQX-SANMLTNESA-N 474.605 4.419 0 3 JIAF CCOC(=O)CCSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 1660352 OXHSDGMMUGTDRR-UHFFFAOYSA-N 494.354 4.095 0 1 JIAF O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3cccnc3)cn1)C2 13612988 OZFGMEDIACSMLO-AREMUKBSSA-N 459.509 4.425 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)CC(=O)N23)c1 15954492 LGKMZSAZHZXZTD-NAKRPHOHSA-N 465.553 4.104 0 1 JIAF biogenic COC(=O)[C@@H](Oc1nc(OC)cc(OC)n1)[C@@](C)(Oc1ccc(SC)cc1)c1ccccc1 26254161 RDRXGODJFLFYPJ-QPPBQGQZSA-N 470.547 4.131 0 1 JIAF C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1 28455610 MHWIKAADEJCYCU-ZHRRBRCNSA-N 455.605 4.284 0 1 JIAF Cc1c(O)cccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)cc1)CC2 34356340 KUXMUYGNXXOEID-UHFFFAOYSA-N 456.477 4.142 0 1 JIAF CNCc1c(NC(=O)OC[C@@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c(C)nn1C 45371225 MGOLGCRWUARCLB-HXUWFJFHSA-N 492.605 4.315 0 1 JIAF COc1cccc2c1CCC[C@]21CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1 64549273 AFYFGCAEDGKSJG-XMMPIXPASA-N 453.612 4.249 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4cnc5ccccc5c4)ccc3nc2-1 71317390 ORHBXAKCFMCBPM-LJAQVGFWSA-N 475.504 4.295 0 1 JIAF CCCCN(CCN(C)CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1 72110034 VPMMIBFIVDNRHD-UHFFFAOYSA-N 499.677 4.048 0 1 JIAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(Cl)o1)Nc1ccccc1-3 72120577 AQALXPHLZZZACW-HXUWFJFHSA-N 458.905 4.456 0 1 JIAF O=C(Nc1ccc(OC(F)F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(O)nc2c1=O 73169371 YPZRKHZFHQJVDJ-UHFFFAOYSA-N 473.382 4.282 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCCc3cccc(OC)c3)c3cc(OC)c(OC)cc3n2)CC1 82128564 LDYIMUDPLNTSRL-UHFFFAOYSA-N 494.592 4.090 0 1 JIAF O=C(NCCO)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197472 BUNAUCHQQZUNRJ-SXOMAYOGSA-N 478.633 4.075 0 1 JIAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95676828 CHMWYEVRTWMFCL-RZFJZAQRSA-N 489.547 4.005 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C 95692247 XLOJZIOISXYGBL-SWYRRKHMSA-N 496.652 4.223 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)C(F)F)cc21 96282232 QCQHEXKLWARFGW-RJGXRXQPSA-N 496.545 4.320 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](Nc1ccccc1)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1 96909687 JYLFAMSMCZCKBA-GOTSBHOMSA-N 453.550 4.484 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](O)[C@@H](C)C[C@]4(OC(=O)/C=C/c4ccccc4)C(=O)[C@@]23C)C1(C)C 96927199 QCKPTJDZJCTEOL-WBJMDTBKSA-N 496.644 4.036 0 1 JIAF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(O)c3nc-2c1O)C(=O)C(F)(F)F 100729451 QBDNLKBBUVVEAO-FQEVSTJZSA-N 485.462 4.492 0 1 JIAF COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)s1)CC2 113831703 AYOROMCOKBCBBM-AWEZNQCLSA-N 492.523 4.062 0 1 JIAF CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n3c2c1OCC3 118541682 HUWXZGIPUGWYCR-UHFFFAOYSA-N 467.591 4.285 0 1 JIAF Nc1ccc(-c2cccnc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1 140799365 DYQPWOWIIBMPMP-UHFFFAOYSA-N 453.502 4.405 0 1 JIAF COc1cc(C2CN(C(=O)c3cc(OCCO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1 143599129 ASRQPOVUNICLST-UHFFFAOYSA-N 474.557 4.157 0 1 JIAF COCCOc1ccc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cc1 144067737 BBEQRPZTAJPSME-UHFFFAOYSA-N 476.480 4.442 0 1 JIAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccc(F)cc1 146299054 HWTHWPBGOLUDQA-UHFFFAOYSA-N 497.462 4.377 0 1 JIAF C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[18F] 169346189 OJKUREGQWWDLDK-BVBYFLMKSA-N 481.574 4.434 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@H](O)[C@@H](C(=O)OCC)[C@@H](c1cccc(OC)c1)C2 169691517 DSVSYGDHEVHXFE-FRPAHBMMSA-N 490.556 4.190 0 1 JIAF COCc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695768 IVUPFFCTUPRPRN-GOTSBHOMSA-N 461.518 4.080 0 1 JIAF Cc1ccccc1/C=C1\CN(CCN2CCOCC2)C[C@H]2C1=NC(=S)N[C@@H]2c1ccccc1C 169730307 HKQOTSGLCBVUJL-YFHVKILXSA-N 474.674 4.021 0 1 JIAF COc1ccc(CNc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCc2ccc(F)cc2)cc1Cl 211328516 UXSJCOGGAQEECN-QZTJIDSGSA-N 481.959 4.276 0 1 JIAF CC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)OC(C)=O)[C@H]1O[C@@H]2C/C(C)=C/CC[C@@]1(C)OC(C)=O 238765052 UOMBURBYNOYDKO-WITBYFHRSA-N 462.583 4.288 0 1 JIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CN(C)[C@H](C(F)F)[C@@H]4c4ccccc4)ncc23)ccn1 261094927 FDUKYOXVHFQOPT-WPYKKVEZSA-N 477.519 4.181 0 1 JIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@@H](CNc4ccc(Cl)cc4)[C@H](CC[C@@H]21)[C@H]3O 299832319 USAKBUUEKQXLEM-BTESHPMTSA-N 460.014 4.101 0 1 JIAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c(=O)oc2c1C 586917100 DOXQNKOYLRTMOG-UHFFFAOYSA-N 495.601 4.472 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc([C@H](N)N=O)cc3[nH]2)CC1 586926723 SYIOZUMALIEDAQ-OAQYLSRUSA-N 499.593 4.127 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586946211 ORORRXRXQXTXTQ-GFCCVEGCSA-N 457.449 4.154 0 1 JIAF COc1cc([C@H]2Oc3cc(O)cc(O)c3[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)ccc1O 587535784 NTKMQJQQAGREOP-LEAFIULHSA-N 488.492 4.254 0 1 JIAF CCCOc1cc2nc(CCOCCCOCCC(=O)OCC)[nH]c2cc1Br 587566238 BSSUUVJSTUROLT-UHFFFAOYSA-N 457.365 4.033 0 1 JIAF CCOC(=O)C[C@]1(c2[nH]c(C)c(C(=O)OCC)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586063 AZUVTUINKJDKNF-AMGIVPHBSA-N 493.512 4.324 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc(Br)c(Br)n2C)N1 587683829 PGMBEPPZJRLSJN-UPONEAKYSA-N 481.989 4.470 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cnc3nccnc23)N1 587685518 RFRSNLLDMZHEFA-GLEZIHRCSA-N 452.125 4.313 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587728017 QIOXDLRRYMMOCD-XUSGNXJCSA-N 452.295 4.027 0 1 JIAF CCOC(=O)CC1=Nc2ccccc2NC(SCC(=O)N2CCN(c3ccccc3F)CC2)=C1 618016575 ICABINPSDCOOOH-UHFFFAOYSA-N 482.581 4.200 0 1 JIAF Cn1cc(-c2ccc(COc3ccccc3-c3ccn([C@H]4CCCC[C@@H]4O)c(=O)c3)cn2)cn1 653699925 QFQOFXFQNSGQOS-DQEYMECFSA-N 456.546 4.366 0 1 JIAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c2c1O[C@@H]1[C@H](C(=O)O)[C@H]21 653829293 ATIPCJDOSKJVMW-JGBRPXIUSA-N 491.987 4.396 0 1 JIAF C[C@@H]1CC[C@@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3C(CO)(CO)[C@@H](O)[C@H](O)C[C@@]34C)[C@@H]2[C@]1(C)O 685935879 RLCUKXXGZYXKAF-PUMVOHMDSA-N 490.725 4.055 0 1 JIAF biogenic,in-vitro CCOC(=O)c1cnc(SC[C@]2(C(C)(C)C)c3cc(OC)c(OC)cc3C[C@H](C)N2C)nc1O 962573450 RWROQCSNZHFFBU-ODCWNRFASA-N 489.638 4.286 0 1 JIAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2c(Br)ccnc2Br)N1 962626010 DMMYSHRHUDRZEZ-AAEUAGOBSA-N 496.077 4.194 0 1 JIAF CC(=O)[C@@H]1C(=O)CCC[C@@]12c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963022513 PTPQLQZZGDHHKT-MZEQIWSPSA-N 478.932 4.127 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1cc(F)c(F)c(F)c1)c1ccccn1 963155513 YRJAJRRBVUBQFE-QMHKHESXSA-N 491.491 4.494 0 1 JIAF Cc1sc([C@H](C)Nc2nccc(N3C(=O)OC[C@H]3[C@@H](C)O)n2)nc1-c1ccc(Cl)cc1 1772630046 AIVKCQOVERPJLV-OZVIIMIRSA-N 459.959 4.441 0 1 JIAF Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc([S@@](=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl 1857589397 JFKFLLFFZVZRFM-SSUCQYSQSA-N 467.374 4.477 0 1 JIAF COc1cc2nc(N3CCCCC3)[nH]c(=NC3CCN(Cc4cccc(F)c4)CC3)c2cc1OC 1857775300 WGZBJGADOHTBDB-UHFFFAOYSA-N 479.600 4.275 0 1 JIAF CC[C@@H]1C[C@H](CO)[C@H](c2cc[nH]c2)[C@H]([C@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356351496 YRLAKJSNEQYUGR-IFBDAICCSA-N 471.594 4.381 0 1 JIAF C[C@@H](CCC(=O)NCc1cccnc1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356755029 BTUDVRAFZMGNEC-RWZSGQHDSA-N 498.708 4.076 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 4154355 NKUUNFFAYAAFAD-RCZVLFRGSA-N 464.518 4.146 0 1 JIAF CC[S@](=O)c1ncccc1C1(O)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1 4628914 LVMVFEHQMHETDS-LXGPMFGNSA-N 458.627 4.328 0 1 JIAF investigational CCCCc1nc(Br)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13493343 YREHQRREDLLZHA-UHFFFAOYSA-N 467.371 4.376 0 1 JIAF COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCO 26375471 QCPAJDRNULDARS-UHFFFAOYSA-N 487.578 4.055 0 1 JIAF Fc1cccc(COc2ccc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)cc2Cl)c1 28901133 AXXNPLIUJGQSAQ-NRFANRHFSA-N 497.958 4.349 0 1 JIAF C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)cc1-c1ccccc1 34986359 GZHBXKUIUUITRQ-OAQYLSRUSA-N 467.573 4.344 0 1 JIAF Cc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12 35080202 ARXCMZSYXHWRRO-UHFFFAOYSA-N 477.012 4.065 0 1 JIAF CCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12 43120102 ZURXLNWQPVEFOH-GOSISDBHSA-N 450.538 4.010 0 1 JIAF Cc1ccccc1OCCCN1CCN(C[C@@H](c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1 45196161 SXQCFXPSVNLYLD-NDEPHWFRSA-N 482.688 4.288 0 1 JIAF COC[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1 72182471 VUJCHPMUADKYDE-OAQYLSRUSA-N 470.573 4.495 0 1 JIAF CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1 73198336 NWWFPYSNQAXIIL-UHFFFAOYSA-N 477.428 4.246 0 1 JIAF Cc1ccc(C)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(C)S(C)(=O)=O)c1 73223976 NNVDIXHOVATNMH-UHFFFAOYSA-N 482.558 4.259 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccccc1 82133012 OZUAJZXEJSRWQC-SFTDATJTSA-N 454.615 4.141 0 1 JIAF O=C1c2ccccc2C(=O)N1CCCSc1nc2ccccc2c(=O)n1CCc1ccccc1 98083124 OJBBUZYWTXUBEY-UHFFFAOYSA-N 469.566 4.418 0 1 JIAF O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12 113488551 PZOQSUYOGAZBNF-UHFFFAOYSA-N 482.390 4.287 0 1 JIAF CC[C@H](Nc1nc2c(c(=O)n1OC)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1 113827570 RSMACJLDIQWSPI-FQEVSTJZSA-N 487.387 4.370 0 1 JIAF CC(C)Oc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C 114230398 NPRYKZQCTXZUKH-UHFFFAOYSA-N 488.592 4.326 0 1 JIAF O=C(O)[C@H]1CCCN1c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114764090 SPSZZOLKNNFWEA-HSZRJFAPSA-N 452.599 4.200 0 1 JIAF CN(CCCc1ccccc1)Cc1cn([C@@H]2CCCC[C@H]2OC(=O)COc2ccccc2)nn1 142149384 CMSMBSZHUSKCID-CLJLJLNGSA-N 462.594 4.449 0 1 JIAF CO[C@]12C=C[C@@]3(C[C@@H]1[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 169334600 KLULJLHFQXPFIW-QDVRVZIDSA-N 471.597 4.126 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(O[C@@]4(C)CCN(C(C)C)C4)cc2OCC3)n(C(C)C)n1 204428179 TVEJVSDZMVCRAM-VWLOTQADSA-N 450.587 4.342 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(C)=O)n2ccc(COC(=O)/C(=C\C)COC(=O)C=C(C)C)c21 238765702 DZBWFFPQOFEYIE-NKQHWBHCSA-N 473.522 4.003 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255247352 NNYKOYIGBZQYAI-MQGITODGSA-N 492.741 4.276 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2 257618447 XBPVWACQUMEORV-IJTLFNLOSA-N 486.561 4.057 0 1 JIAF endogenous,in-man COc1cc(C2=Nc3c(N)nc(N)nc3N[C@H](c3sc(Cl)nc3Cl)C2)cc(OC)c1OC 299864537 MKJLIHZANRTIMX-VIFPVBQESA-N 496.380 4.108 0 1 JIAF COc1ccc2c(C)c(CCc3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c(=O)oc2c1C 586918472 MBBZNHNFYNDKFJ-UHFFFAOYSA-N 452.820 4.494 0 1 JIAF Nc1ccc(-c2ccc3nc(-c4sccc4S(=O)(=O)NCc4ccco4)[nH]c3c2)cc1N 586945907 ODUHHUKKLNLOFN-UHFFFAOYSA-N 465.560 4.194 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc2c(c1)OCCO2 586950054 NUPCGKBFUAXRIC-UHFFFAOYSA-N 476.436 4.216 0 1 JIAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 586963915 RZTDOGDEJPJGRQ-IBGZPJMESA-N 485.591 4.420 0 1 JIAF COc1cc(Br)cc(C=O)c1OCc1nc2cccc(I)c2[nH]1 586980116 JMTMYWOZCXRIRY-UHFFFAOYSA-N 487.091 4.330 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C[C@H]3C[C@@H](O)[C@@H](C2)N3Cc2ccccc2)[C@@H]1c1ccc(F)cc1 587337954 NGYYAIIFSAUFGP-YJGLZKRWSA-N 459.517 4.427 0 1 JIAF CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)C21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339976 RMZIIGDBRGZRNA-VEDSHWFLSA-N 469.509 4.142 0 1 JIAF COc1cc([C@@H]2Oc3cc(C)c(C)cc3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)ccc1O 587413196 QRZBKLWLDDSCPA-IGKIAQTJSA-N 459.498 4.472 0 1 JIAF CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)([C@@H]1CN(Cc3ccccc3)CCO1)CC2=O 587474647 GVVJUSHSTAXOJM-SNIRKXTNSA-N 450.579 4.025 0 1 JIAF CC(=O)OCCN(CCOC(C)=O)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587509099 XJMVHPOSCPJGQX-SANMLTNESA-N 465.546 4.205 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cc(F)ccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587717772 LQCAHXDOXRNSHI-WVDJIFEKSA-N 456.258 4.042 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759062 RWMKNSSYOAHHSL-YTEVENLXSA-N 458.331 4.253 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587762127 DJSONIQPKDJPHR-ZSEKCTLFSA-N 474.330 4.231 0 1 JIAF CCN(C(C)=O)[C@H]1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(Cl)cc2)CC3)C1 653806313 RCVHXJROXGXLON-QFIPXVFZSA-N 491.039 4.197 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(c1ccccc1N)C1CC1 963067962 PIXIBPAAXRFLKZ-LXWOLXCRSA-N 491.588 4.401 0 1 JIAF COc1cc(Br)c(F)cc1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963135783 GEXBBSWZEXUNCU-ZFWWWQNUSA-N 487.347 4.389 0 1 JIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCC3(CC2)OCCO3)cc1F 1772584804 SENAOMYFFSVELZ-UHFFFAOYSA-N 475.995 4.472 0 1 JIAF O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)c1cccc(-c2ccccc2)n1 1772593596 TVQIAQPBIDLYOL-OYRHEFFESA-N 476.544 4.029 0 1 JIAF CN(C)C1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C1 1772642759 RLUPLDFQRKMUNL-UHFFFAOYSA-N 475.446 4.184 0 1 JIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@H](C)N[C@@H]2C 1857576856 BGRFOYDBKLQJDW-QWHCGFSZSA-N 462.616 4.324 0 1 JIAF CC[C@@H](C(=O)OC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857602946 DVDBEUGOXKMVPU-QRQCRPRQSA-N 491.009 4.356 0 1 JIAF COc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)cc1OC 1857604791 OSMFJRFWSDTZKZ-UHFFFAOYSA-N 471.579 4.011 0 1 JIAF CC(C)CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C(F)(F)F)c2)[nH]1 1857621514 JBKXNKWFMRMPIL-UHFFFAOYSA-N 457.382 4.022 0 1 JIAF CCCCCC[C@]1(C)Oc2cc3oc([C@@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@@H]1O 2356316113 DKDQVVZSJXGMJW-GVUKDKGQSA-N 470.518 4.016 0 1 JIAF Cc1nc2cc(-c3ccc(Br)cc3)nn2c(N2CCN(C(=O)c3ccoc3)CC2)c1C 61944486 JOSXMXVNFIZDFR-UHFFFAOYSA-N 480.366 4.331 0 3 JIAF COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1 774177 NHFPHVJBIXSPRC-FQEVSTJZSA-N 458.514 4.359 0 1 JIAF Cc1cccc(Nc2cn(CCOc3ccccc3)c(=O)n(CCOc3ccccc3)c2=O)c1 1861261 OGAHEIVYTBLGBU-UHFFFAOYSA-N 457.530 4.220 0 1 JIAF CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1Cl 1902565 YIRINBOOTSMNRB-PMACEKPBSA-N 471.966 4.039 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4208413 LXADNZSQJWVWHX-OPHFCASCSA-N 464.949 4.160 0 1 JIAF CNC(=O)[C@@H](CC(C)C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1 26271167 HHYYEIOCNVJDLA-FTBPSBKWSA-N 453.627 4.463 0 1 JIAF C[C@@H](c1ccccc1Br)c1cc(-c2ccc(N3CCOCC3)nc2)nc2ncnc(N)c12 27901901 HHWKPCVJLZMIDJ-HNNXBMFYSA-N 491.393 4.420 0 1 JIAF CCOC(=O)COc1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)nn1Cc1cccc(OC)c1 28766441 NTIWDMBMBYYFFV-UHFFFAOYSA-N 492.450 4.220 0 1 JIAF CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)Cn2cnc3ccccc32)CC1 36285831 FKVMEMCRFOGJCA-FQEVSTJZSA-N 473.543 4.450 0 1 JIAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C1CCCC1 71282172 GKSGCJGKPLYEOY-HHHXNRCGSA-N 460.530 4.136 0 1 JIAF Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N(Cc2ccccc2)C(C)C)c1 82147504 HGCVNTQLUQTKIO-HSZRJFAPSA-N 471.605 4.205 0 1 JIAF CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c3c2OC2CCCC2)O1 85594433 QRYKQYIUYXRNKT-QHCPKHFHSA-N 481.545 4.073 0 1 JIAF biogenic,in-vitro CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21 95604206 DEIUHXGBXURZNU-UHFFFAOYSA-N 485.539 4.056 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H]1CN(C)C 95859557 INADRKJOEXIRSH-LZJCXSABSA-N 490.604 4.266 0 1 JIAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1 95902155 HYQMBLXITOJPAN-UFUIAINPSA-N 487.556 4.032 0 1 JIAF CS(=O)(=O)Nc1ccc(/C(=C\c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)O)cc1 96306994 MDHCSCQZPBFDTA-XYOKQWHBSA-N 469.302 4.170 0 1 JIAF NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1 101562834 459.594 4.491 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(CCO)cn4)ccn23)c1 146934253 GIGKUNDIEURVLE-UHFFFAOYSA-N 455.440 4.282 0 1 JIAF COCCNC(=O)COc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1 149352614 GFZYJPLQECJKPN-UHFFFAOYSA-N 468.517 4.058 0 1 JIAF Cc1nn(Cc2ccc(C(=O)Nc3ccc(Br)c(F)c3)cc2)c(C)c1CC(=O)O 169704025 VFLGOAVTVMRXFK-UHFFFAOYSA-N 460.303 4.329 0 1 JIAF CN(C(=O)Cc1ccc(Cl)cn1)c1cncc(C(=O)c2cn(C(C)(C)C)c3ncncc23)c1 169708049 AOZLYSDMDOHZEM-UHFFFAOYSA-N 462.941 4.066 0 1 JIAF C[C@@]1(c2sc(C(=O)NCc3ccc(F)cc3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1 217748785 LDQJMUICCQIZFG-NRFANRHFSA-N 498.045 4.174 0 1 JIAF C[C@@H](COc1ccc(Cl)cc1)Oc1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225040188 RCAVAGFYIWWYKO-HNNXBMFYSA-N 470.938 4.325 0 1 JIAF COc1cc(=O)oc([C@H]2[C@H](c3ccc(O)cc3)[C@H](c3cc(OC)cc(=O)o3)[C@H]2c2ccc(O)cc2)c1 238754520 QJEXZLRJAZEMAB-KXSOJQAOSA-N 488.492 4.470 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(CN4CCOCC4)cc3[nH]1)C(=O)OC2 586915420 MLECPTYHWLQVBN-HAVNEIBRSA-N 491.588 4.210 0 1 JIAF COc1ccc2c(C)c(CCc3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c(=O)oc2c1C 586918176 JSPLMQMTEQQJSU-UHFFFAOYSA-N 471.517 4.139 0 1 JIAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 586964428 ZKNSPCWTZBIVBC-IBGZPJMESA-N 485.591 4.420 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586983797 CKQJODUGYVWGAX-INIZCTEOSA-N 490.301 4.039 0 1 JIAF COc1ccc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c2n1 586997529 STUOPQMIRWHMPZ-OAHLLOKOSA-N 461.360 4.408 0 1 JIAF O=C1COc2cc3[nH]c(-c4cc(Br)cnc4NCc4ccccc4)nc3cc2N1 586999560 BBFWJKJYSPQIQJ-UHFFFAOYSA-N 450.296 4.330 0 1 JIAF Clc1ccc2nc(-c3cc(I)ccc3I)[nH]c2n1 587179467 XUNOXSVYNQXSPS-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF CN(C)CCOc1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1 587231295 PFPURFQFHBPMBN-UHFFFAOYSA-N 459.550 4.393 0 1 JIAF CC(C)(C)OC(=O)NC1(c2nc3cccc(I)c3[nH]2)CCC(=O)CC1 587234468 MZJODRXJMJYIPW-UHFFFAOYSA-N 455.296 4.031 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(c1ccc(NC(=O)C[C@H]4Nc5ccccc5NC4=O)cc1)[C@@H](C2)C3=O 587442898 ZQDWKXJJDJMBAV-NSLQWWKHSA-N 483.524 4.119 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(OC)cc1 587480956 LQIHCHBRGKZYRG-SXOMAYOGSA-N 476.481 4.485 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(Cl)cn3C)c(=O)c3ccccc23)c(O)c1 587665836 SJHPXITZYXOSER-UHFFFAOYSA-N 450.926 4.296 0 1 JIAF COc1ccc(OC)c([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587808713 QOPVBOWZGZDDJR-LAJNKCICSA-N 452.320 4.248 0 1 JIAF CCCN(CCN1CCN(Cc2c[nH]c3cccc(Cl)c23)CC1)[C@@H]1CCc2nc(N)sc2C1 653780338 BOPGDLXVUHEKFP-LJQANCHMSA-N 487.117 4.247 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12C(=O)C[C@H](C)[C@H]2C 962984998 GVZJJJPCVIWJTC-PAPQREIWSA-N 469.965 4.455 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1cccn1-c1cccnc1)N(C(=O)c1ccccc1N)CC2 963134807 CWTRHFODKJFCSU-VWLOTQADSA-N 454.530 4.260 0 1 JIAF CCOC(=O)c1ncn(C[C@@]2(c3cccc(Cl)c3)c3cccc(Br)c3CCN2C)n1 963289076 JCVKPTQQIWXENX-JOCHJYFZSA-N 489.801 4.302 0 1 JIAF COC1=CC(=O)N(CCCNc2ccnc3cc(Cl)ccc23)[C@@]1(O)Cc1ccc(F)cc1 1772631114 CYRMHWZVQOLTGP-XMMPIXPASA-N 455.917 4.133 0 1 JIAF CC(=O)c1c(OCCCCN2CCN(c3ccccc3F)CC2)ccc2c(C)cc(=O)oc12 1857637549 LOFAADDTEICLPP-UHFFFAOYSA-N 452.526 4.424 0 1 JIAF CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1 1857744206 DKZPTDGOVHBSJY-UHFFFAOYSA-N 483.532 4.131 0 1 JIAF CC(C)(C)S(=O)(=O)c1cn2c(-c3cc(N)nc(Cl)c3)cnc2cc1OCC(F)(F)F 1857749473 KBGRMZHSGOYLOR-UHFFFAOYSA-N 462.881 4.145 0 1 JIAF COC(=O)CCCN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)C1=O 2356789723 DPLMOSJQNNREIB-WRYUUADVSA-N 485.621 4.208 0 1 JIAF COc1cccc(N2CCN(C(=O)c3ccc(CSc4nc5ccncc5[nH]4)cc3)CC2)c1 15973848 AQNVWLFGOPORLP-UHFFFAOYSA-N 459.575 4.221 0 3 JIAF CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C 61959594 RCVYVYVUJCKEIU-CWMLTSOLSA-N 499.361 4.228 0 3 JIAF CC(C)(C)OC(=O)N(CC1CCNCC1)C(=O)c1[nH]c(C(F)(F)F)nc1-c1ccccc1 72136747 IZJFITHTYVMRRB-UHFFFAOYSA-N 452.477 4.472 0 3 JIAF COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 2487255 QQKVBGGFWSKSAV-VWLOTQADSA-N 494.632 4.373 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4294978 IMPSESDVVNSAHW-GIVPXCGWSA-N 494.430 4.257 0 1 JIAF Cc1cc(C(=O)NC[C@H]2CCC3(CCN(Cc4ccc(-c5ccccc5)cc4)CC3)O2)n(C)n1 11996009 QRYAIDHPOPAKIS-RUZDIDTESA-N 458.606 4.339 0 1 JIAF COc1ccc(CCC[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 13912125 DIVAEKHDCUWWIG-GOSISDBHSA-N 466.481 4.318 0 1 JIAF CCOC(=O)C1CCN(C(=O)c2cccc(N3C(=O)N[C@@H]4C[C@@]3(C)Oc3ccc(C)cc34)c2)CC1 15951908 GCNAGIQDRRDKHR-AJTFRIOCSA-N 477.561 4.180 0 1 JIAF O=C(O)c1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)c2)cc1O 27725414 TXTOWQIWNZVYJA-UHFFFAOYSA-N 498.542 4.112 0 1 JIAF O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc(=O)[nH]2)cc1 28711319 GTRAXVNCZVAHOO-OWOJBTEDSA-N 497.426 4.457 0 1 JIAF C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(Cl)c1)C2=O 28884406 JNUDETUORAXZRT-QGZVFWFLSA-N 453.970 4.131 0 1 JIAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1 29560258 WYXNAATZTAAMKK-GSDHBNRESA-N 473.702 4.438 0 1 JIAF C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@H](C)[C@]1(C)O)OCO3 34073110 KIOQRWNZGHZFHB-UFZBKZSQSA-N 498.528 4.322 0 1 JIAF biogenic,in-vitro CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)cc1Cl 43075047 LWUFYWRJGHREBB-UHFFFAOYSA-N 477.454 4.084 0 1 JIAF COc1ccc2c(n1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1 72181786 VFXBPQWZXNTQEG-UHFFFAOYSA-N 460.509 4.319 0 1 JIAF CC(C)(C)Cc1nc2c(NCCc3cccc(F)c3)ncnc2n1CCCN1CCCC1=O 82179755 PRGOOVKKLBAQCF-UHFFFAOYSA-N 452.578 4.221 0 1 JIAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)CC1CCCC1 95699378 WSZNVWRQIODTEG-FHAGJXEFSA-N 476.683 4.145 0 1 JIAF CC(C)N1C(=O)[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)S[C@H]1c1ccccc1 103270037 KVNRSIQTHSNGTF-OZXSUGGESA-N 492.645 4.466 0 1 JIAF O=C1OC[C@@H](c2ccc(F)c(F)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116185855 LVADTYNTZVNOTH-IBGZPJMESA-N 477.406 4.297 0 1 JIAF COc1ccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cn1 117514465 UZXRIGHUQQJWQM-AWEZNQCLSA-N 485.466 4.314 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@@H]3CCc4ccccc43)cc2[nH]1 136546351 UNSSDYWFCJECBX-GJZUVCINSA-N 454.486 4.078 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC(F)F)cc2)no1 169695758 NPRVBUVVFYCWEC-OALUTQOASA-N 469.444 4.145 0 1 JIAF CCNc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cccnc4)c3)ccnc21 169703583 YYAZMZOISYSFTR-UHFFFAOYSA-N 492.465 4.218 0 1 JIAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3Cl)n2)CN1 169707382 LFCPETKMEWHRAA-INIZCTEOSA-N 492.885 4.346 0 1 JIAF CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CC2(CCC2)CNC4=O)nc2ccccc21 198636546 NBLMGLNVTUCTRG-UHFFFAOYSA-N 484.604 4.109 0 1 JIAF COC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(C(F)(F)F)cc4)c(C)c3C)C[C@H]2C)cn1 205784888 XQENYCWPJSUPCZ-CQSZACIVSA-N 486.498 4.071 0 1 JIAF Cc1cc(N[C@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)n1 206778651 YYZINIJEMQDYGR-XMMPIXPASA-N 461.610 4.461 0 1 JIAF Cn1ccc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)n1 207537308 RCDKWQHFIJMQDJ-HSZRJFAPSA-N 494.958 4.266 0 1 JIAF COc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3C)n2)c(-n2nccn2)cc1C 218101798 ZBWQCFJDDIQKRB-SFHVURJKSA-N 464.913 4.183 0 1 JIAF COC(=O)/C1=C\[C@H](OC(C)=O)C/C(C)=C/C=C(/C(C)C)C[C@@H](OC(C)=O)/C(C(=O)OC)=C/CC1 238764451 HBXZGJYKFRYIFQ-FJJGKXCBSA-N 476.566 4.151 0 1 JIAF CC(=O)[C@H]1CC[C@]2(O)[C@]3(O)CC[C@@H]4C=C(O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 255261177 QMQFACNPAACIRS-HHGJROQVSA-N 468.590 4.351 0 1 JIAF O=C(O)Cn1c(=O)c(Sc2ccc(Br)cc2)nc2cc(Br)ccc21 299871447 YOKYQRGFYYSEFB-UHFFFAOYSA-N 470.142 4.157 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299875499 DAZCAQHSVYPCIU-BUALBWRZSA-N 474.557 4.426 0 1 JIAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586945199 CUODAMBFZDZYEK-UHFFFAOYSA-N 479.918 4.245 0 1 JIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cnc(Cl)[nH]c-5n4)c3n2)cnn1C 587129962 PBONCMRBGDRHDR-UHFFFAOYSA-N 469.887 4.275 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc4ccc(O)cc4C1=O)[C@@H](C2)C3=O 587452823 LUSYMXYLEMXBKV-MQDFASQSSA-N 484.504 4.499 0 1 JIAF CCn1ncc(I)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587566789 ANPVFOLUEKGCQS-UZLBHIALSA-N 476.270 4.090 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)OC(C)(C)C)(Cc2ccncc2)N1 587752706 FHFMIVZOAUNOHI-PEBXRYMYSA-N 464.379 4.480 0 1 JIAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cc(C(=O)O)cn1 587759662 LWRFATKNCOKFML-GTJPDFRWSA-N 474.330 4.163 0 1 JIAF CC(C)Nc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O 653700462 AUKUMMHSPFQOQZ-UXHICEINSA-N 473.556 4.136 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CN1C(=O)CCC1=O)c1ccccc1F 961779705 HLYRPUHOUGHWLX-MUUNZHRXSA-N 493.579 4.370 0 1 JIAF COc1cc(Br)cc([C@H]2NCCc3c(Cl)cc(Cl)cc32)c1OCC(=O)O 963118556 GATKVMLPSMCLPM-KRWDZBQOSA-N 461.139 4.463 0 1 JIAF CCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@H](c1ccc(Cl)cc1)[C@H](C)C(=O)O 1772573369 BPKHHGBBXZAZBF-BVZFJXPGSA-N 486.996 4.460 0 1 JIAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1ccccc1 1772606160 PFDIWQIIAALBRC-VWLOTQADSA-N 451.473 4.137 0 1 JIAF Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)cnn1C 1772613732 NSYQGBATEXZXQC-HSZRJFAPSA-N 479.943 4.296 0 1 JIAF CCC(F)(F)Oc1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)nc1 1772621907 AMSWUGMEUOIFFW-ZKTNFTSUSA-N 483.566 4.063 0 1 JIAF C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1cccnc1 1772638528 SKGLJORAKHJXMQ-FENCIZKFSA-N 453.634 4.217 0 1 JIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2cc(O)c(N)c(F)c2)CC1 1857650873 CEOHWZGIBBWNFW-ZDUSSCGKSA-N 454.468 4.184 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCCCn3ccnc3)C[C@H](c3ccccc3)N12 2356301218 YSDNAYOWBAIYNF-YICISRLPSA-N 483.616 4.389 0 1 JIAF CC(C)NC(=O)N1C[C@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc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c2ccccc2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO 13118611 GBWVTLCKTIWISW-JWZKTCGFSA-N 476.573 4.367 0 3 JIAF C[C@H]1CNC(c2cccc(OCc3ccc(COc4cccc(C5=N[C@H](C)CN5)c4)cc3)c2)=N1 1864740 JNNOMGMJCGJDSQ-BGYRXZFFSA-N 454.574 4.321 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4081690 OHSKTXJPTVDEMU-SSPYTLHUSA-N 450.922 4.290 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3cccc(C(F)(F)F)c3)=NO2)cc1 13489870 PPJMRHGWBDKEIS-FQEVSTJZSA-N 489.475 4.152 0 1 JIAF Cc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N23)c1 15953810 GAUSCMGYPNKQQV-LXFBAYGMSA-N 479.536 4.090 0 1 JIAF biogenic C[C@H](c1ccccc1Br)c1cc(-c2ccc(N3CCOCC3)nc2)nc2ncnc(N)c12 27901907 HHWKPCVJLZMIDJ-OAHLLOKOSA-N 491.393 4.420 0 1 JIAF COc1ccc(C(=O)Cn2c3c(c(=O)n4nc(-c5ccccc5)cc24)CN(C2CCCCC2)C3=O)cc1 29416746 PUYPKUZFOPLUGX-UHFFFAOYSA-N 496.567 4.343 0 1 JIAF O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2cccc3ncccc23)CC1 40897056 AJANVOZIKIZXBN-UHFFFAOYSA-N 478.401 4.259 0 1 JIAF COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCS5)CC3)c2c1 45191705 IGSMWKVAAPIPSU-UHFFFAOYSA-N 468.598 4.059 0 1 JIAF CCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1 45300538 RNDOSOMHDANIOO-UHFFFAOYSA-N 451.490 4.478 0 1 JIAF c1ccc(Cn2nnnc2[C@@H](c2ccc(-n3cccc3)cc2)N2CCCN(C3CCC3)CC2)cc1 58590838 AZZFKRWUJYCGOR-HHHXNRCGSA-N 467.621 4.162 0 1 JIAF CCCCNc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60326899 XMVHQIOFHLZTCP-CYBMUJFWSA-N 490.523 4.243 0 1 JIAF CC(C)[C@H]1Cn2c(c(NCc3ccsc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206295 MUBDIFWEJMJHOS-QGZVFWFLSA-N 465.406 4.489 0 1 JIAF O=C(C[C@@H](c1ccc(Cl)cc1)C(C(=O)O)C(=O)O)c1ccc(I)cc1 95576977 VJUSPFWUHVHFOX-AWEZNQCLSA-N 472.662 4.087 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95732927 NAZKFJIDOIPBCY-LJKQEARRSA-N 495.570 4.379 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccc4c(c2)OCO4)[C@@H](CO)N3)cc1 95878699 XZUSOFKMWDBHCV-WSOLHVCVSA-N 485.584 4.134 0 1 JIAF O=c1c(Cc2ccco2)cc(-c2ccccc2)nn1CCCN1CCN(c2ccccc2)CC1 103220522 CVAAISZXBLTMLD-UHFFFAOYSA-N 454.574 4.306 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1ccccc1N 114099844 YLEXEPUHZLIRNH-SFHVURJKSA-N 460.018 4.494 0 1 JIAF O=C1N(Cc2ncccc2C(F)(F)F)c2ccccc2[C@@]12COc1cc3c(cc12)OCCO3 116665060 XGYVWWLZOMQVRF-HSZRJFAPSA-N 454.404 4.097 0 1 JIAF O=C(C[C@H]1C/C=C\CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 169302734 DRDSZZCLAHXSAE-ICVQTYLUSA-N 454.954 4.103 0 1 JIAF COc1ccccc1[C@@H]1[C@@H](C(=O)C2(CO)CCCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694886 MKNFXMVHPGKFRD-DNQXCXABSA-N 488.540 4.135 0 1 JIAF CCOCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169696572 FZVDJKNMPQFWSB-GOTSBHOMSA-N 462.502 4.213 0 1 JIAF Cc1nnc([C@]2([C@@H]3CCCO3)N[C@@H](c3nc(-c4ccc(F)c(C)n4)c[nH]3)Cc3c2[nH]c2ccccc32)o1 169702928 WOVWSFKNIFKOFZ-MRCUYLHHSA-N 499.550 4.402 0 1 JIAF C[C@@H](CO)NC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706924 SISAEGSKELJSQO-SFHVURJKSA-N 486.624 4.172 0 1 JIAF CCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H](CC(=O)O)c1ccc(Cl)cc1 207083810 ODRQJWBNWQXXBT-NRFANRHFSA-N 472.969 4.214 0 1 JIAF COC(=O)[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@@]1(C)/C=C/C=C/C=C/C=C(\C)[C@@H]1O[C@@H](C)C(C)=C[C@@]1(C)O 255220069 IQUZSSIAEVCETL-FKIVWCGPSA-N 458.595 4.463 0 1 JIAF COc1ccc(-c2c[nH]c3ncc(-c4ccc(OCCN5CCOCC5)c(N)c4)cc23)cc1OC 299828264 MHVCXKBHHRUDTF-UHFFFAOYSA-N 474.561 4.207 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 299832279 FQXGAETVDKJVFL-XZPYPKQJSA-N 483.715 4.427 0 1 JIAF COC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1OC 586959961 MADXCXRHBAVRFL-BEVDRBHNSA-N 469.563 4.053 0 1 JIAF CC(C)COc1cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2cc1Br 587134084 LHCAOMMHIPKIKI-UHFFFAOYSA-N 492.317 4.256 0 1 JIAF COC(=O)C(=O)C[C@]1(c2c(F)cccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329877 FRSGADQXZMRGJQ-OFVILXPXSA-N 470.399 4.196 0 1 JIAF Cn1nc(C(F)(F)F)c(Br)c1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658113 GKEWOYCYIHCXBF-UHFFFAOYSA-N 495.230 4.406 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)[C@H](n3cncn3)[C@H](c3ccccc3)C2)N1 587761432 UHBCTAOVYLGCFS-HRULMYSOSA-N 469.358 4.297 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587839007 FNIPRZQQEFRENN-MLCYQJTMSA-N 461.784 4.077 0 1 JIAF CN1C(=O)C[C@H]2CN[C@@](c3ccc(F)cc3)([C@H]3C[C@@H](NC(=O)OC(C)(C)C)C3)c3cccc1c32 963018725 DUWRVOAGBGTYAO-DABUDMQMSA-N 465.569 4.426 0 1 JIAF CCOC(=O)CCC[C@@]1(c2ccc(OCCOC)cc2)NCCc2cnc3c(OC)cccc3c21 963070449 VCVHXICOIXIMTD-NDEPHWFRSA-N 478.589 4.391 0 1 JIAF COc1ccc2c(c1OC)[C@](CC(C)=O)(c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963154795 MMVINMGFKBEXIV-MHZLTWQESA-N 462.521 4.346 0 1 JIAF CC(C)(C)[C@@]1(c2cc3cc4ccccc4nc3s2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963220026 KRWSAQJYSGRHIB-OWOAZTCBSA-N 485.613 4.220 0 1 JIAF CSc1cccc(N2C(=O)CN(c3cncc(C(F)(F)F)c3)C[C@H]2C(=O)NC2CCCC2)c1 1772656583 KBCYHHLPELZAMN-FQEVSTJZSA-N 478.540 4.103 0 1 JIAF CC[C@H](C)c1ccc2c(c1)-c1c(c(C(=O)N(CCNC(C)=O)Cc3ccccc3)nn1C)CO2 1857600271 QYPXPQNPAVMDSX-SFHVURJKSA-N 460.578 4.272 0 1 JIAF CC(=O)O[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)C[C@@H]3OC[C@]4(CC[C@H](O)C[C@]14O)[C@]23O 2356468351 YFELDVCHWPQROP-NQFDGVLSSA-N 490.681 4.149 0 1 JIAF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)[C@@](C)(COC(C)=O)[C@H]2[C@@H]3C(=O)C[C@H](C)[C@@H]2[C@@]13C 2356552877 GPLQGWVUGJFPLB-NXRVJWORSA-N 474.594 4.193 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cccc3ccccc23)cc1 3230359 GYQMZPNCYZGPAH-SAPNQHFASA-N 466.559 4.065 0 3 JIAF COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(OC)c(OC)c3)n2)cc1 6878640 DJBAOSMARCBYPN-UHFFFAOYSA-N 455.580 4.434 0 3 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCOCC1 768742 WTZDZBAVRSFTKF-AZUAARDMSA-N 479.758 4.062 0 1 JIAF COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2487296 COOUICDOULJCIB-SQJMNOBHSA-N 495.664 4.456 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NC[C@H](O)CC 4213333 XSEKDAJXRNKQBZ-UIAACRFSSA-N 455.393 4.359 0 1 JIAF COc1ccc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)c(OC)c1 4257388 RPJOKHULJJNVQW-UHFFFAOYSA-N 464.547 4.298 0 1 JIAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 4528335 YMSXJAWNCSYOAI-DHIUTWEWSA-N 461.562 4.366 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13800199 PISLVZAGNHHXMO-FQYQUSJJSA-N 452.554 4.153 0 1 JIAF Cc1cccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1 13815776 JWLWWTTYSPSXMJ-UHFFFAOYSA-N 456.343 4.169 0 1 JIAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N21 15953984 RHVWBFNMFCNXLA-UFHPHHKVSA-N 483.543 4.243 0 1 JIAF biogenic I/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 26575019 MVOKEKQSURFUIZ-KPKJPENVSA-N 462.375 4.359 0 1 JIAF C/C(=C\c1ncc(C(=O)O)n1S(=O)(=O)N(C)C)c1cc2c(cc1C)C(C)(C)CCC2(C)C 26653564 BLALMZNPJBBFCN-FOWTUZBSSA-N 459.612 4.454 0 1 JIAF CCCCS(=O)(=O)N[C@]1(C(=O)Nc2ccc(N(CC)CC)cc2)CCc2ccccc2C1 28349861 AGBFLBLTGLJOGT-RUZDIDTESA-N 457.640 4.119 0 1 JIAF COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OC4(CCCC4)O5)CC3)OC2=O)cc1 29412551 XMKGCIJOCUNXEC-QFIPXVFZSA-N 480.561 4.046 0 1 JIAF CN(C)CCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2NCC(F)(F)F)c(F)c1 40395572 LDESLYKWJNFLSX-UHFFFAOYSA-N 488.848 4.447 0 1 JIAF COc1cc(C)c(CCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1 40848373 MYPQGCUDQYBJLG-UHFFFAOYSA-N 491.571 4.494 0 1 JIAF COc1cccc2c1O[C@@H](c1ccc(OC3CCN(C4CCC4)CC3)cc1)[C@H](C)S2(=O)=O 43018534 NCWCOECPJGISBA-BXKMTCNYSA-N 457.592 4.387 0 1 JIAF O=C(Nc1ccccc1)Nc1ccc(-c2nn(C[C@@H](O)CO)cc2-c2ccnc3[nH]ccc23)cc1 49115895 MRVCHPICZWIIEF-HXUWFJFHSA-N 468.517 4.091 0 1 JIAF CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](F)C4)n3)cc2)C1=O 72123566 PZUPBBUPKNQAOC-FQEVSTJZSA-N 456.537 4.242 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NCCc3cccc(F)c3)ncnc21 82179635 POUDJZRVTUYAJR-UHFFFAOYSA-N 464.570 4.361 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)c2ccco2)C1 82199405 AYCQDOHGCZAGLC-KXBFYZLASA-N 453.366 4.345 0 1 JIAF O=C(Cc1ccccc1)OCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 95067981 SRYIPVQFKOLEIV-XMMPIXPASA-N 459.498 4.154 0 1 JIAF COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccccc1C)cn2C(=O)c1ccc(Cl)cc1 95581610 QRCDKQPLGGZKED-UHFFFAOYSA-N 496.972 4.348 0 1 JIAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cc(Br)ccc1F 96931545 WCAVLEWUMXDTBF-NRFANRHFSA-N 481.325 4.444 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1 98082122 JQOVRLPIDZPKGH-LJQANCHMSA-N 458.584 4.299 0 1 JIAF COCCN1CCO[C@@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1 114820673 ZTUNVYDNGSGYLT-MRXNPFEDSA-N 493.391 4.415 0 1 JIAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)n[nH]3)cc(N3CCC(CCO)CC3)n2)on1 117127144 RVAQUSLPARWSBX-UHFFFAOYSA-N 466.590 4.143 0 1 JIAF COc1cc(Cl)cc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1 139424715 PMSJQUIABBSGQR-GJWKQQKWSA-N 453.970 4.129 0 1 JIAF COc1cc(OC)c([C@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2cccc(Br)c2)[nH]n1 169362212 DUFHNSUPIILYQZ-MAUKXSAKSA-N 488.382 4.009 0 1 JIAF C=Cc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1F 219084416 RWGJGBIESDXBGH-VWLOTQADSA-N 458.449 4.377 0 1 JIAF COc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NC[C@@]3(C)CCOC3)c2n1 224119817 BSRQXYTWQQWQDK-RUZDIDTESA-N 459.554 4.324 0 1 JIAF CCc1nc2ccc(N3CCN(CCO)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1 224336073 LDIRKWUZOYVHGL-UHFFFAOYSA-N 480.613 4.042 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)c2ccccc2OCc2ccccc2)C1 299875992 DWOLDUSHFSYVIQ-XNOGGZAYSA-N 496.648 4.189 0 1 JIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 299885081 UXUHWDZFUXWGQD-LBOSGCRMSA-N 465.502 4.118 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299888066 ZVOCEMUYZRLKQE-ZEZZXZOMSA-N 488.584 4.296 0 1 JIAF CSc1sc(-c2nc3c(S)nc(S)nc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920294 OPIROMXDLBKNMN-UHFFFAOYSA-N 453.061 4.216 0 1 JIAF COC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1OC 586947914 BOPNHDPDNYHAMF-UHFFFAOYSA-N 451.504 4.134 0 1 JIAF CC(=O)N[C@@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(Br)cc1 586986426 XJAKFNQAOHUGNO-JTQLQIEISA-N 462.657 4.159 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 587047855 ASKCWCJCMTXVJI-UHFFFAOYSA-N 453.930 4.411 0 1 JIAF CCOC(=O)Cc1ccc2[nH]c(-c3c(I)cnn3[C@H](C)CC)nc2c1 587181020 LLWXRDYADDTYJG-LLVKDONJSA-N 452.296 4.108 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)[C@@H]2CCCO[C@H]2C1(C)C 587239093 HPUJXZTYYMLSLA-LBBIBPJZSA-N 451.470 4.439 0 1 JIAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342196 ZOJUVNKHKOJVAK-JDRJUVJTSA-N 469.509 4.141 0 1 JIAF COC(=O)COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540893 RSSHFXGEUXTMTJ-REWPJTCUSA-N 485.286 4.409 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705626 ZCRQXCHFBXBSRG-PRWKNARSSA-N 454.723 4.417 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/N2CCC(C(=O)O)CC2)(C(F)(F)F)N1 587705772 MZWSHCWTTIHJSA-WLWFQKCCSA-N 465.285 4.190 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cccc(CC(N)=O)c2N)N1 587746896 IQRSEQRSKWHFSA-JBEBIEQOSA-N 468.370 4.024 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCN(C)CC3)n(C)c3ccccc23)N1 587769142 XGQPCBWINUXSLU-NPMXOYFQSA-N 471.418 4.455 0 1 JIAF COc1cc(OC)c([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587810930 YLKMKHXLBGPXAB-YTEVENLXSA-N 482.346 4.257 0 1 JIAF COc1ccc(NS(=O)(=O)c2cccc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)c2)cc1 587874880 FAQAJSNRLHZUKA-UHFFFAOYSA-N 465.462 4.293 0 1 JIAF COP(=O)(C[C@@]1(COc2cccc(C(F)(F)F)c2)NCCc2c1c(C(C)C)nn2C)OC 962922126 QGYSVCBRYUIIFL-HXUWFJFHSA-N 475.448 4.468 0 1 JIAF CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cn2cccn2)ccc1Oc1ccc(F)cc1F 1772571695 UMUHBVNINNPUAQ-UHFFFAOYSA-N 480.471 4.357 0 1 JIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCCCN)c3)cc2NC(=N)C1 1772654772 RGABEBUQECUWCJ-UHFFFAOYSA-N 476.625 4.440 0 1 JIAF Clc1ccc(Cn2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 1857536308 IWCRUGAFKYHUOL-UHFFFAOYSA-N 483.963 4.452 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Cc2c(c(O)cc3c2CN([C@H](C(=O)O)[C@@H](C)O)C3=O)C[C@@H]1O 2356397021 DPPLDRGYWWTAQV-APGMQTMASA-N 485.621 4.121 0 1 JIAF O=Cc1ccc([C@H](C2CCCC2)[C@@H]2C[C@H]([C@@H]3CC[C@@H]4C[C@H](O)C5(CCCC5)[C@@H]4N3)[C@@]3(O)C[N@]23)cc1 2356473860 SMDCKYVCIJEFRI-HYQCZHHCSA-N 478.677 4.227 0 1 JIAF CCC[C@]1(C)C[C@@H]2OC(=O)C=C[C@H](C)C[C@@]3(O)O[C@@H](C[C@]3(C)O)[C@@H](C)C=C(C)CC[C@H]2O1 2356794710 IBRCZGAOFWCQNI-MLFNHLSZSA-N 450.616 4.433 0 1 JIAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@@H]1Cc1nnc(COc2ccc(F)cc2)o1 2356846286 OMKONBUONGHBFR-LGVFNWMJSA-N 484.616 4.382 0 1 JIAF CC(C)(C)OC(=O)N1CCC(C[C@H]2CC(c3cccc(Br)c3)=NO2)(C(=O)O)CC1 15933779 OMROXWUXWLYALP-MRXNPFEDSA-N 467.360 4.434 0 3 JIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4205093 IMXCQHVRYMCSQG-UPVQGACJSA-N 455.986 4.433 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NC[C@H](O)CC 4213330 XSEKDAJXRNKQBZ-CDHQVMDDSA-N 455.393 4.359 0 1 JIAF CN(CCCN1C(=O)CS[C@H]1c1cc(Cl)c(O)c(Cl)c1)CCOc1ccc2c(c1)OCO2 13799759 NIDBQJCROFLCRC-QFIPXVFZSA-N 499.416 4.403 0 1 JIAF COc1cc(OC)c(OC(=O)CS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)c(OC)c1 26742365 IDUPSFPZQXYKRL-UHFFFAOYSA-N 465.568 4.307 0 1 JIAF O=C1CNC(=O)N1CCCCCCN1CCc2c(n(-c3ccc(F)cc3)c3ccc(F)cc23)C1 29556009 VUMQDBPJZSMXDV-UHFFFAOYSA-N 466.532 4.379 0 1 JIAF O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)C[C@H]1C(F)(F)F 40421855 VUPNCHYSPJAHKY-FQEVSTJZSA-N 454.514 4.184 0 1 JIAF OC[C@@]1(CCCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)[C@@H]1O 40620052 SKIDMCPEQHYTLO-OXHBQIKWSA-N 489.656 4.204 0 1 JIAF CC(C)(CNC(=O)[C@H]1CCCCN1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1 45228858 RTXIGAYXHFNRSZ-GOSISDBHSA-N 453.974 4.034 0 1 JIAF Cc1cccc(NC(=O)Nc2ccc(I)c(OCCN(C)C)c2)c1C 45317786 QJSBMXSHKMNLTK-UHFFFAOYSA-N 453.324 4.492 0 1 JIAF CO[C@@H]1O[C@H](COc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1cccc(C(C)C)c1 49111564 UKXMHXFCBLXKSH-RKFAPSRVSA-N 464.558 4.397 0 1 JIAF CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3occc3C)c2)o1)C1CCCCC1 58575327 IGFLLZYTLLPXEH-HSZRJFAPSA-N 477.561 4.203 0 1 JIAF COCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1 58591599 HAOZYCZGGXDUON-CSMVZQPBSA-N 491.567 4.255 0 1 JIAF CONC(=O)c1ccc(C)c(Nc2nc(NC[C@@H]3CCC[C@@H](CN)C3)nc(NC3CCCCC3)n2)c1 62260337 JOQUGDNCAGUKRL-RTBURBONSA-N 496.660 4.136 0 1 JIAF O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C[C@@H]3C[C@@H](CC(CF)(C3)C1)C2 73137997 APYUJYHMHJCFKN-RJAVSUSUSA-N 492.639 4.499 0 1 JIAF O=C(c1cccc(F)c1F)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196346 PANIHQOJUGVEBF-UHFFFAOYSA-N 466.410 4.031 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@H]3C(=O)NC[C@H](C)O)ccc2c1 82220162 RMCLIQZTVNUJTQ-GQHLQYEBSA-N 496.648 4.015 0 1 JIAF COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2Cn2cncn2)cc1 103210289 GGVJYDYZRSWYJF-UHFFFAOYSA-N 461.953 4.407 0 1 JIAF Cc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3cccnc3O[C@H](C)C(F)(F)F)c12 118885159 VMWUGGDXDFHHFD-CYBMUJFWSA-N 494.543 4.292 0 1 JIAF O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166590284 IGTRDXBXARJRGG-UHFFFAOYSA-N 454.530 4.291 0 1 JIAF CCN(CC)CCOc1ccc(-c2csc3nc(=O)c(Cc4ccc(OC)cc4)nn23)cc1 169341235 VHTDKFBXRFNXQM-UHFFFAOYSA-N 464.591 4.138 0 1 JIAF N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1 169353147 JVWTZUKPDMRNDC-IQGASKDCSA-N 487.560 4.266 0 1 JIAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169694937 OCDRKXTXDXJQBX-SFTDATJTSA-N 461.518 4.080 0 1 JIAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3[nH]ccc3c2)[nH]1 219595755 MAPPDXDITVZTFB-SFHVURJKSA-N 450.568 4.182 0 1 JIAF CC1(C)CC[C@]2(CO)[C@@H](O)C[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 255264136 SBOHMUVLRMUNHI-IJVMNDNKSA-N 490.725 4.055 0 1 JIAF CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1 299862022 JAXBPMVTQNGQOE-UHFFFAOYSA-N 470.446 4.205 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299881625 OHSKTXJPTVDEMU-SFLYRZDNSA-N 450.922 4.290 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(F)c(F)c(F)cc4[nH]3)cc2)cc1 586945121 XLBMGZYNTXOPCG-UHFFFAOYSA-N 459.449 4.328 0 1 JIAF N[C@H](N=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587006698 AMAPKFHXGVXYFN-LJQANCHMSA-N 454.284 4.485 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(N4CCN(C)CC4)cc3[nH]1)N2 587032927 WCYXDFKYGDKNRP-IYSPOMMRSA-N 468.652 4.442 0 1 JIAF CC1=C(c2ccc3nc(CSCC(=O)Nc4ccc(C(F)(F)F)cc4)[nH]c3c2)NNC(=O)C1 587112729 CCKKBMLAHQJSMH-UHFFFAOYSA-N 475.496 4.209 0 1 JIAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587129560 WXUBQXNRKUTTDB-UHFFFAOYSA-N 465.435 4.218 0 1 JIAF Cc1cc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587145167 KNVVYAXNUWUWMA-UHFFFAOYSA-N 453.495 4.293 0 1 JIAF COc1cc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)ccc1OCC(=O)NC(C)C 587221723 JBEOKMWPUVIHGT-UHFFFAOYSA-N 454.271 4.183 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc4c5c(cccc15)C(=O)N(N)C4=O)[C@@H](C2)C3=O 587438952 SDEFOWDOSFXCSB-PZGXJGMVSA-N 476.488 4.009 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577180 JNCGITAGVUJTKE-RNWKUSAISA-N 467.518 4.042 0 1 JIAF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(C)cc3)[nH]c3ccc(S(C)(=O)=O)cc23)n1 587650640 PNSIDGYASOSBJU-UHFFFAOYSA-N 495.557 4.086 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccccc3S(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 587667884 SWUXENOYVQCWDS-UHFFFAOYSA-N 463.559 4.008 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3OC[C@H]1C 587738022 JHAJYMMODXYTBQ-FQOARCPFSA-N 495.295 4.214 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\N(C)C)([C@H]2CN(Cc3ccccc3)CCO2)N1 587765891 DVRXJMOFVMIAKA-QSNLAFNVSA-N 488.445 4.294 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(C)(=O)=O)c(Br)c2)N1 587850019 NZGAVVUYXZFNHP-VVVCHXIZSA-N 477.193 4.378 0 1 JIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1ccc(C(=O)O)s1)N2C(=O)OC(C)(C)C 962701872 AWOOYFGGLAMNHQ-FDDCHVKYSA-N 461.511 4.326 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1cc(Cl)cc(I)c1)NCC2 962934221 WJMWRYZNWWUDSZ-IBGZPJMESA-N 454.739 4.056 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(F)c(Cl)nc2Cl)NCCc2cc3cccc(OC)c3nc21 963051786 ZHIKOLSMUWFVGK-QFIPXVFZSA-N 464.324 4.427 0 1 JIAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)ccc1OCc1c(C)noc1C 963220708 FIQCLAROXCQGLV-WIOPSUGQSA-N 459.502 4.116 0 1 JIAF COc1cc2c(cc1OC)C(=O)N(C[C@]1(C)N[C@H](C)Cc3c(OC)ccc(OC)c31)/C(=C\Cl)N2 963630078 BKKZVDUNICKISC-LVARCMFGSA-N 487.984 4.076 0 1 JIAF CC(C)NC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772578542 WMZUCZIDKVHEAL-LRXVAGHRSA-N 459.537 4.401 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NCCN1CCCC1)CC3 1772607667 CKTDLACPQBNCES-NRFANRHFSA-N 458.631 4.202 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@H](C[C@@H]1C=CN(Cc3cccc(Cl)c3)C=C1C(N)=O)C2 1772638066 JEGKSGQGZBQTIZ-WMZOPIPTSA-N 452.938 4.117 0 1 JIAF CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CNS(=O)(=O)c3ccccc3)c2)cc1 1857598776 HZGKGNXWFDHDLU-UHFFFAOYSA-N 481.574 4.258 0 1 JIAF COc1ccc(Br)cc1[C@@H](C)NC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1 1857630029 YRFKSJWAHFGUOE-LLVKDONJSA-N 461.765 4.202 0 1 JIAF CC(C)OCCN=c1[nH]c2c(s1)C=Cc1cc(Cl)ccc1[C@H]2c1cn(C)c(=O)nc1S 1857637253 GQQXEPNEVVFPML-SFHVURJKSA-N 475.039 4.102 0 1 JIAF Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC(C)C)CC3)s2)cc1 1857750241 YCCULQLBJFSHOY-UHFFFAOYSA-N 452.628 4.238 0 1 JIAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)[C@H]5C[C@H]5C4=O)sc23)c1C[C@H]1OCCN[C@@H]1C 1911586084 QANIPMSZUGTHAV-UJUPAIMFSA-N 496.032 4.349 0 1 JIAF CC=C(C)C(=O)O[C@H]1Cc2c(c(CCc3ccccc3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 2356311605 GGPJMBFHKAKESN-QFIPXVFZSA-N 478.541 4.368 0 1 JIAF COC(=O)[C@@H]1c2cc3c(cc2OC[C@H]1c1ccc(O)c(OC)c1)CCc1cc(O)cc(OC)c1-3 2356554820 YVGXQJWKQSCZIE-RXFWQSSRSA-N 462.498 4.313 0 1 JIAF COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1 13661379 BYBQRMCYKJKDEW-FQEVSTJZSA-N 451.519 4.353 0 3 JIAF COc1ccc(CN2C(=O)[C@@H](CC(=O)NCc3cccc4ccccc34)CC(C(=O)N(C)C)=C2C)cc1 61923361 CEJHXNDKKDKHML-XMMPIXPASA-N 499.611 4.266 0 3 JIAF CCCCNc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1ccco1 3841029 CALIITZYMHRZCC-IGDHQNPBSA-N 475.655 4.070 0 1 JIAF biogenic COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c(OC)c1 4080546 NWJUBPOJNXWPSX-BDYUSTAISA-N 473.573 4.438 0 1 JIAF CCCC[C@H]1O[P@@](=O)(OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 13561197 JGMQXPSFUSTZBV-INASABQYSA-N 482.857 4.417 0 1 JIAF O=S(=O)(c1ccccc1)N1CCc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCC2)cc1 26652767 ITMUPSFMXVHHMX-HHHXNRCGSA-N 478.614 4.203 0 1 JIAF O=C(O)CCC[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl 26950182 JQEXVWAIYRQHAW-KRWDZBQOSA-N 482.316 4.269 0 1 JIAF COc1oc(=O)c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)ccc2c1Cl 27631562 DSPWQWNKBUVTAA-NRFANRHFSA-N 476.916 4.435 0 1 JIAF COc1cc(Nc2ncccc2-c2nc(Nc3ccc4c(c3)OCCO4)n(C)n2)cc(OC)c1 28564520 VOBGAXZUZYXBAY-UHFFFAOYSA-N 460.494 4.153 0 1 JIAF COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 28711325 UUYDEYACQFNFMI-VOTSOKGWSA-N 453.586 4.375 0 1 JIAF CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N[C@@H]2CCOC[C@H]2O)C1 40954575 LMJUMWUXZFVMGC-XCJLJZCSSA-N 496.492 4.275 0 1 JIAF O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 64732180 DBAJZFHKRIYVQK-UHFFFAOYSA-N 476.524 4.207 0 1 JIAF C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@@H]2[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 95579414 HBPUFHYIKPEFNS-UDXBKRKXSA-N 490.725 4.293 0 1 JIAF CC(C)(C(=O)NCCc1c[nH]c2ccccc12)c1cn2cc(Cc3ccccc3)nc(CCCN)c2n1 95607608 KVIKYOLALNLOME-UHFFFAOYSA-N 494.643 4.329 0 1 JIAF CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C 95872726 RFSXMDVZFWHRJB-YHZQYDDPSA-N 495.664 4.397 0 1 JIAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@@H]34)cc2)c1 95874571 XQRLPPPQDJOZNQ-KYPHJKQUSA-N 482.671 4.337 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3)c1 95878856 RRFOQXNARJTCOZ-NZJKTDFXSA-N 464.587 4.209 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315 101143052 JLGLWPIHBBGNAU-WOYXWXRWSA-N 486.656 4.443 0 1 JIAF CC(=O)Oc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12 103245343 NSPCXERZCMHGBN-VXKWHMMOSA-N 452.938 4.438 0 1 JIAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)CC1 104186639 LEXJVXCCOPTJEO-XRKRLSELSA-N 482.628 4.199 0 1 JIAF CC(C)c1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@H]2N)cc1 138104455 PSDVGTMXSQDHMJ-GHTZIAJQSA-N 467.516 4.367 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(OC)c(Cl)c1 146100236 YAAUULCOJSKINF-HNAYVOBHSA-N 459.974 4.186 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccc(OC)nc2)n2c1COCC2)c1ccccc1 146135747 HKEPMSLDUUTCJS-FGZHOGPDSA-N 476.577 4.184 0 1 JIAF CONC(=O)c1ccc(C)c(Nc2nc(NC[C@@H]3CCC[C@@H](CN)C3)nc(N[C@@H](C)C(C)(C)C)n2)c1 169342837 LIOSOHYHQPDMTM-IPMKNSEASA-N 498.676 4.238 0 1 JIAF Cn1cc(-c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)cn1 218878686 FKJHSOOOSXHVNK-UHFFFAOYSA-N 456.510 4.369 0 1 JIAF CN1CCC(N2CC[C@@H](NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)cc3)C2)CC1 299836000 XNDVKZIHBSAUMX-HXUWFJFHSA-N 462.421 4.471 0 1 JIAF O=c1c2ccccc2nc(C(F)(F)F)n1C[C@H](O)COc1cccc2[nH]c3ccccc3c12 299864467 RINNGHYDCFNYOU-AWEZNQCLSA-N 453.420 4.490 0 1 JIAF COc1ccc(COc2ccc(Cn3cnc4cc(N5CC6(CCNCC6)C5)ccc43)cc2OC)cn1 473215397 KMYBTZOVMXFXAU-UHFFFAOYSA-N 499.615 4.266 0 1 JIAF N[C@H](Cc1cccc(Br)c1)c1nc2c(I)cnc(Cl)c2[nH]1 586983748 ILYHBPAVPFLVCR-SNVBAGLBSA-N 477.531 4.221 0 1 JIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4c(Br)cnc(Cl)c4[nH]3)cc12 587036816 AJMYOIBDVZONFC-ZETCQYMHSA-N 453.753 4.121 0 1 JIAF Cn1nc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)c(I)c1C(=O)O 587181204 ONKDKKXYNGVUAX-UHFFFAOYSA-N 476.299 4.417 0 1 JIAF COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1C[S@@](=O)CC(=O)O 587209954 YISXGAPELZBNCW-MGBGTMOVSA-N 457.507 4.455 0 1 JIAF O=C(O)C1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587546589 OXJOPSNXZAELPS-CVDCTZTESA-N 481.254 4.373 0 1 JIAF COCCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(Br)cc21 587680595 HZMDGVRFFJIYSR-YBTHPKLGSA-N 498.190 4.122 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)cc2)N1 587716536 VUMGHRZEHZWFOZ-ZMZPIMSZSA-N 480.321 4.429 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587788298 WGJFKXNLRDQDEO-UHFFFAOYSA-N 476.445 4.119 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587794869 VMIVIFBYKHXIAU-MCMMXHMISA-N 479.438 4.228 0 1 JIAF CC(C)CN1C(=O)C2(CCN(C(=O)COc3ccc(F)cc3)CC2)C[C@H]1Cc1cccc(F)c1 618016790 BKPGMTCUMKMRQO-HSZRJFAPSA-N 470.560 4.452 0 1 JIAF Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4CCC(=O)N4)cc3Cl)no2)cc(NC(C)C)n1 653777797 FCCOWPIOFUJSTA-CQSZACIVSA-N 459.909 4.377 0 1 JIAF CCOC(=O)COc1c(Br)cc([C@@H]2NCCc3cc(C)c(F)cc32)cc1OC 962370966 FUEKLRIUKRYPHB-FQEVSTJZSA-N 452.320 4.082 0 1 JIAF C[C@]1(Cc2nc(-c3ccc(Cl)cc3)no2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962996670 QEAYXXMSHRAWQQ-VBKZILBWSA-N 454.260 4.378 0 1 JIAF C[C@]1(CCCOc2ccccc2C(N)=O)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188331 MHCZAEORABAYQJ-QVKFZJNVSA-N 470.875 4.131 0 1 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCc1ccccc1N 4036866 QOXDKAGWJIEZPP-FYYLOGMGSA-N 480.362 4.448 0 1 JIAF CN(C)CCCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 4498000 BYVFHDKDLQKWFS-OQKWZONESA-N 451.954 4.439 0 1 JIAF N=C(N)c1ccc(-c2csc(NC3CCN([C@@H](C(=O)O)c4ccccc4Cl)CC3)n2)cc1 13765828 LKSWAZHDIUUOKT-HXUWFJFHSA-N 469.998 4.450 0 1 JIAF COc1c([C@@]2(O)COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)ccc(O)c1CC=C(C)C 14727577 LOSOBLQRULSHHL-SANMLTNESA-N 454.519 4.292 0 1 JIAF biogenic CNC(=O)[C@@H](CC(C)C)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1 26271833 HHYYEIOCNVJDLA-GVXSCFBNSA-N 453.627 4.463 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)c(OC)c1 26771977 PGJLPDRUWGVTOE-YWEHKCAJSA-N 481.552 4.070 0 1 JIAF biogenic CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2nccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 28330863 DZDAJWIAIBVBLS-MDOVXXIYSA-N 470.469 4.319 0 1 JIAF COC(=O)CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 40865431 KZVNZIIMDVYSNR-YSALMUDYSA-N 474.638 4.015 0 1 JIAF C[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC(C)(C)C)CC(=O)N1CCOCC1 40952484 GFEIJHATAPBSQT-QZTJIDSGSA-N 487.563 4.193 0 1 JIAF COc1ccc(-c2nc3ccc(NCc4ccc(F)c(C)c4)cc3n(CCNC(C)=O)c2=O)cc1 40972286 HISJLSXOXJASNK-UHFFFAOYSA-N 474.536 4.268 0 1 JIAF COc1cc2oc3c(c(=O)c2c(O)c1CC=C(C)C)C[C@H](C(C)(C)O)Oc1cc(O)ccc1-3 59762303 AZRHPJPAQJTIOC-OAQYLSRUSA-N 452.503 4.463 0 1 JIAF biogenic COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@@H]14 71294250 MHWKYWFNOIHYQM-FOOUYYDRSA-N 470.562 4.252 0 1 JIAF C[C@H](NC(=O)CCN1CCN(c2cccc(F)c2)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1 82156246 WZDDRSQDYCTGTA-AWEZNQCLSA-N 464.372 4.398 0 1 JIAF CCN(C)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1F 82159003 FDDWVCNXEDGLFX-UHFFFAOYSA-N 452.530 4.071 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@H]3C(=O)N[C@H](C)CO)ccc2c1 82208767 KQJSVTXTVPXFDH-NJPOAPHHSA-N 496.648 4.015 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95702029 LQRKOFBSTLXPSB-ANSQWYIGSA-N 495.570 4.379 0 1 JIAF CN(C)S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100420023 UOHFMQFSCZMRFX-WEHONNDLSA-N 492.009 4.369 0 1 JIAF COc1cccc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1 101379874 YMUWJLDFHMNQSE-CCLHPLFOSA-N 487.512 4.488 0 1 JIAF COc1ccc(-n2cc(Cn3nc(N)c4c(C(F)(F)F)cc(-c5ccccc5)nc43)nn2)cc1 103261101 IWXSKRMRRNCNBC-UHFFFAOYSA-N 465.439 4.337 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)Cc2ccccc2OC)C1 104551745 KUPUKYZPDIXENP-HIAVRWOZSA-N 470.654 4.451 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CC[C@H]4C4CCN(C)CC4)cc2OCC3)n(C(C)C)n1 204425409 HJZZIFQOTCGMQP-QHCPKHFHSA-N 461.614 4.011 0 1 JIAF Cc1ccc(-n2nc([C@H]3CCCN(Cc4ccccn4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204765857 UVKXHJNSIWZCPR-NRFANRHFSA-N 492.587 4.250 0 1 JIAF CC[C@@H](O)[C@](CC)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21 208172368 ASILSYVNRKIGPS-UXHICEINSA-N 473.492 4.490 0 1 JIAF CN1C(=O)CC[C@H]1c1cc2[nH]c(-c3ccccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1 212372655 OOXAVDPIQSUYJW-NRFANRHFSA-N 462.531 4.114 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(C)cc3)CC(=O)[C@H](C)[C@H]2c2ccc(C)cc2)CC1 299846432 PVRNAJAWPSTRIO-ULNCZQIZSA-N 491.632 4.297 0 1 JIAF COc1ccc2[nH]cc(CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)C(C)=O)c2c1 299887033 YFDSTCCNUQSJPQ-KGADDDQASA-N 480.605 4.095 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)nc2c1 586934811 FBDDBMIVVZNGLF-INIZCTEOSA-N 482.027 4.392 0 1 JIAF CC(C)(C)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2n1 586950042 NNIAPFRFYIPMBM-UHFFFAOYSA-N 464.547 4.494 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(CCO)ccc5[nH]4)[nH]c23)cc1 586953823 SHWGSNDGMHNADX-UHFFFAOYSA-N 462.531 4.055 0 1 JIAF Fc1cc(Br)c2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 587187393 GCULQHDSKSAHRP-UHFFFAOYSA-N 457.044 4.384 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1cccs1)([C@H](C)N1CCN(C(=O)OCC)CC1)CC2=O 587494318 KYVCLFNOPWZFSB-GKVSMKOHSA-N 472.607 4.430 0 1 JIAF COc1ccc([C@]2(c3c(N)nc4n3CCC4)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587773107 IABBYIWJUWCAIN-ZLOXQWCVSA-N 471.374 4.148 0 1 JIAF CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618010042 OMVUBVCWPVTWCY-UHFFFAOYSA-N 473.665 4.336 0 1 JIAF CN(C)C1(C(=O)Nc2cccc(-c3ccncc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653851683 ZQYHTGNJVMVCGP-UHFFFAOYSA-N 495.631 4.438 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(C4CC4)c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N43)cc2[nH]1 962640087 NLIUHKASKSZYMB-RRPNLBNLSA-N 485.544 4.042 0 1 JIAF COc1cccc2cc3c(nc12)[C@]1(CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)c1ccc(F)cc1)NCC3 963046810 LCJYLIFBPUPAKB-RBTNQOKQSA-N 491.563 4.473 0 1 JIAF O=C(O)CCC1=COc2cc(F)ccc2[C@@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963189005 VEDBNISLPGHOSM-BTYIYWSLSA-N 485.817 4.482 0 1 JIAF CCNC(=O)[C@]1(c2c(-c3ccccc3)[nH]c3ccccc23)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963230172 LQLPDAVKMYRAAK-QCDSWUKFSA-N 490.563 4.362 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1c(C)nc3ccccn13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963727442 CYTUNSWRTADVGP-AREMUKBSSA-N 494.551 4.498 0 1 JIAF O=C(c1cnn(-c2nc(O)c3sccc3n2)c1)N1CCC(c2nc3ccccc3s2)CC1 1857602234 NMSSASFVJWYPBP-UHFFFAOYSA-N 462.560 4.212 0 1 JIAF O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2nccc(=NCc3ccccc3)[nH]2)CC1 1857636047 MLIGUQGGUBAGJW-UHFFFAOYSA-N 457.365 4.172 0 1 JIAF COC1=C(C)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)CCC(C)C)N4C3)[C@H]2[C@@H]1C 2356314621 ZJWCXXAMOLGSOZ-MNPUYLNKSA-N 455.595 4.432 0 1 JIAF CC=C(C)C(=O)O[C@H](C=C(C)C)C[C@H](C)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2356506266 HIOQBMNUCHNSHW-JDOPJYRVSA-N 478.582 4.228 0 1 JIAF CC(=O)O[C@H]1[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)[C@H](OC(=O)c4ccccc4)CC[C@@H](C)[C@]13OC2(C)C 2356767296 ZZDQHFNFIQDHAR-BAMFXKPWSA-N 458.551 4.079 0 1 JIAF O=C(C[C@H]1SC(NN/C=C2\C=Nc3ccc(OCc4ccccc4)cc32)=NC1=O)Nc1ccccc1 13122020 CNFOXIODAAXUQW-KRNATXNASA-N 497.580 4.443 0 3 JIAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@@H]1c1ccc(C(F)(F)F)cc1 61958815 QBIMPVAOVYMEPV-HXUWFJFHSA-N 486.487 4.415 0 3 JIAF COc1ccc(C(=O)C[C@@H]2OC[C@H](Cc3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC 95604632 BGDYLCJQAPATBJ-CUNXSJBXSA-N 495.597 4.244 0 3 JIAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 768047 VZXQGTZVQYEOTA-ZCYQVOJMSA-N 463.965 4.033 0 1 JIAF COc1ccc(CC(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccc(F)cc2)cc1OC 2724651 SOSMWGMVNYHZSK-RUZDIDTESA-N 452.457 4.095 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cccc3ccccc23)C1 4076693 AVUKNJMQQQEVEO-OPHFCASCSA-N 461.949 4.322 0 1 JIAF COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C)cccc23)CC1 13764586 YLYLJPNJSUBEEA-UHFFFAOYSA-N 479.600 4.017 0 1 JIAF O[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC(c2ccccc2)CC1 22937399 YMWBVQMSDARHQG-DHIUTWEWSA-N 476.402 4.106 0 1 JIAF CCOc1ccccc1-n1c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc2n(CC(C)C)c1=O 26152339 CMQOYCZZDKGIFO-UHFFFAOYSA-N 497.393 4.284 0 1 JIAF N[C@H](CC1CCCCC1)[P@](=O)(O)C/C(=C\c1ccccc1I)C(=O)O 27107899 OLHWQVPJGARNPZ-JMPLCFMRSA-N 477.279 4.285 0 1 JIAF CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCN1 28092508 LKRLIBXSIGYTGP-UHFFFAOYSA-N 497.386 4.284 0 1 JIAF COCCN(CCOC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12 28903860 GMVOZZWIAYOSFA-UHFFFAOYSA-N 455.990 4.347 0 1 JIAF COC(=O)/N=c1/[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(C(C)C)c3)cc2[nH]1 34637154 KWVFTCMYWXMQHR-AREMUKBSSA-N 456.502 4.140 0 1 JIAF O=c1c(Cc2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 38462196 NFTGRJNYRJQNRN-UHFFFAOYSA-N 481.604 4.046 0 1 JIAF CN1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 45168801 YTFHBFKCVFDSSX-LEWJYISDSA-N 465.544 4.205 0 1 JIAF CC1(C)[C@H]2CC[C@@H](CNc3nc(NCCc4c[nH]cn4)nc(Nc4ccc5c(c4)OCO5)n3)[C@@H]1C2 48308931 HMNCXPCWIZSSHE-BXWFABGCSA-N 476.585 4.206 0 1 JIAF O=C1C[C@@H]2CN(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1 49113029 QPMNQIHFIPFQSE-SONOPUAISA-N 473.536 4.065 0 1 JIAF CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NC(=O)c5ccccc5)c4)n[nH]3)cc2)CC1 72177766 JDFMMOBOMJLFPH-UHFFFAOYSA-N 480.572 4.333 0 1 JIAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCCOc3ccccc3)C2)C1=O 82155344 BUNKDSQIDUTCFQ-YADHBBJMSA-N 478.589 4.314 0 1 JIAF COc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1OC 84618390 CMYMJBBVHUYZQV-FQEVSTJZSA-N 461.566 4.079 0 1 JIAF CC(C)OC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95662872 JTQSYHMCCHKQKK-OHUGHZGNSA-N 468.594 4.188 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873438 WHMKUWVXPXONRZ-UPRLRBBYSA-N 476.642 4.108 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@@H]32)cc1 95878309 DCJAKCJIDUJEPP-QGUKFAFCSA-N 482.577 4.064 0 1 JIAF COc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cccc(Cl)c3)cc2)c1 100101626 XLVBCXAQNHXSCZ-BKFWDETESA-N 454.979 4.144 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ncc(OC[C@@H]4CC4(F)F)cc3F)C2)cc1 169709252 XPAIVFOPKLXJAA-VDZJLULYSA-N 478.515 4.245 0 1 JIAF O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3F)CC2)cc1 213924943 SXPAAVSWDFOSCI-UHFFFAOYSA-N 461.512 4.126 0 1 JIAF CCOCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 225245826 MQYGAPRRYSWNGO-UHFFFAOYSA-N 479.614 4.394 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 261139451 MVNMMDGTQIXAJK-HZCBDIJESA-N 485.632 4.066 0 1 JIAF O=C(c1ccccc1)c1ccccc1OC[C@@H](O)CN1CCC(C(=O)Nc2ccccc2)CC1 473144765 DFHYYUOTBAUYHX-DEOSSOPVSA-N 458.558 4.008 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(-c3occ4c3CCC4)nc12 586905567 UFQNKMMWILEKJU-UHFFFAOYSA-N 466.480 4.283 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(OCC(=O)O)c(OC)c1)CC2=O 587455759 FOBOHRVSVYWKFI-QGZVFWFLSA-N 465.296 4.286 0 1 JIAF CCOC(=O)/C=C1/SCC(=O)N1C[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587537291 CKXCINRIRDUGAU-RNECYNAXSA-N 477.582 4.406 0 1 JIAF NC(=O)C1CCN(C[C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587547657 MWZMZDKVPNRYCW-YIXXDRMTSA-N 492.959 4.100 0 1 JIAF C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577319 KBIJWRMKTRVDBN-JEIUEKOBSA-N 469.534 4.432 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579863 AERUXPOXESGVIT-YGZVCBRSSA-N 473.525 4.178 0 1 JIAF O=C(CN1c2cccc3cccc(c23)S1(=O)=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660371 BVTJJMDYJNHOPM-UHFFFAOYSA-N 485.496 4.205 0 1 JIAF CCOc1ccc(-c2nn(-c3cccc(S(C)(=O)=O)c3)c(=O)c3ccccc23)cc1OCC 587669006 HGGCGJROWGLARL-UHFFFAOYSA-N 464.543 4.254 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)[C@H](n3cncn3)[C@@H](c3ccccc3)C2)N1 587761433 UHBCTAOVYLGCFS-UHQRYESRSA-N 469.358 4.297 0 1 JIAF COc1cc(F)c([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962673016 UYUKGNAKEHAIQW-DENIHFKCSA-N 459.315 4.333 0 1 JIAF N[C@@H]1Cc2cc(F)ccc2[C@@]12c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963021833 ROMGZKLIEVPAHA-NOTUOJBMSA-N 489.934 4.239 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccccc1)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 963136469 FQPNPFOCKWBOIQ-WCWAEYDNSA-N 498.601 4.380 0 1 JIAF COC1=C(Br)[C@]2(CC1)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N 963152320 ZRUAYACQUSDGMS-QHCPKHFHSA-N 473.367 4.227 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 963178660 DOZJYNPFOVQRSS-QAPCUYQASA-N 480.291 4.032 0 1 JIAF C[C@@H]1CN(Cc2ccccn2)CC[C@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963187942 UDDTZFCGKAUVRM-PJUBBZNESA-N 453.892 4.090 0 1 JIAF CC(C)(C)OC(=O)NC12CC([C@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)(C1)C2 963192904 PPRXYHCSGGRVCW-XSYNCLLFSA-N 460.880 4.446 0 1 JIAF Cc1ccc(-c2cc3c(=N[C@H](c4ccc5c(c4)CCO5)P(=O)(O)O)nc[nH]c3s2)cc1 1772634654 ORNKDTLGUAHCGN-NRFANRHFSA-N 453.460 4.312 0 1 JIAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)COC4)cc2)cc1C(F)(F)F 1857559033 YKEFSNXNJDNJQK-UHFFFAOYSA-N 483.450 4.072 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 1857587282 GZQYNRDGSMATOB-MZKRTTBSSA-N 456.435 4.004 0 1 JIAF CCN1CC[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)C1 1857589687 CWTNTEMJCPNJRF-XMMPIXPASA-N 468.601 4.164 0 1 JIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccc(F)cc4)c3)sc2n1 1857607906 ZYHQFFKCTUOYBG-UHFFFAOYSA-N 489.620 4.375 0 1 JIAF CCN(CC)CCOC(=O)c1ccc(NC(=O)C2=C[C@H]3C(c4ccccc4F)=NN(C)[C@@H]3S2)cc1 1857746375 LFRRMRUOXODPAU-NBGIEHNGSA-N 496.608 4.186 0 1 JIAF Cc1c(CN=c2nc(N3CCOCC3)cc(NCCCN3CCCC3)[nH]2)cccc1-c1ccccc1 1911580307 BTTHWHKVKPKSEL-UHFFFAOYSA-N 486.664 4.220 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)Nc1nccs1 2356311766 OBBGGYSHOXOLDG-ZXCKWKJXSA-N 484.647 4.106 0 1 JIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356583782 GYSAFBSQZCXFME-BFLUCZKCSA-N 463.622 4.480 0 1 JIAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](C[C@@H](O)CC(=O)O)OC(C)=O)[C@@H]21 2356813261 CFAWSVXUCLXANI-HICFDAOUSA-N 464.599 4.286 0 1 JIAF Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1 3957752 AZSBIKCVHBXTLW-UHFFFAOYSA-N 451.907 4.226 0 3 JIAF O=C(NCc1ccccc1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1 13118590 VFJLEIIBEYCREC-KCWPFWIISA-N 473.525 4.155 0 3 JIAF Cc1cc(C)cc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)c1 36382806 GINHKQZNDJSWKW-UHFFFAOYSA-N 464.616 4.486 0 3 JIAF COC(=O)c1cc(C(=CCCO)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC 1652547 NNBKUACAFFKJQD-UHFFFAOYSA-N 469.317 4.398 0 1 JIAF COc1ccc(CN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 2492599 FGMANROUOBPUFS-XMMPIXPASA-N 450.579 4.484 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 4044781 LKHDZKLLZYZIGR-RWPDHJIBSA-N 496.611 4.248 0 1 JIAF O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](Oc1ccccc1)C(=O)O 13741333 SSMMNRIZEJXIPT-ISKFKSNPSA-N 461.514 4.026 0 1 JIAF CSCC[C@H](NC(=O)c1ccc(NC(=O)c2cccnc2)cc1-c1ccccc1C)C(=O)O 13781628 BAHKOJQJPOYSCN-QFIPXVFZSA-N 463.559 4.245 0 1 JIAF Cc1[nH]c2c(c1-c1ccccc1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 26157070 AMYXFPWDUQANPV-KZNIJNHCSA-N 454.570 4.395 0 1 JIAF CN1CCN(c2ccc3nc(-c4n[nH]c5ncc(-c6cncc7ccccc67)cc45)[nH]c3c2)CC1 28950074 AHZUHDSHQGQZRW-UHFFFAOYSA-N 460.545 4.468 0 1 JIAF O=C(N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1cccnc1 29038634 CXZDAMKDHUXFMW-RUZDIDTESA-N 483.641 4.473 0 1 JIAF COc1cccc(CN(C)C(=O)[C@H]2OC(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)c1 29130068 KKROTUUCZBSSJW-PKTZIBPZSA-N 450.466 4.265 0 1 JIAF CN1CCC[C@H]1CCNc1ncc(C(=O)NCc2ccccc2)c(NCC2CCCCC2)n1 45373388 SBTJQWQTXADZAD-QFIPXVFZSA-N 450.631 4.295 0 1 JIAF CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)c2ccccc2OC)s1 49748893 KVXGGUDKVDYIOO-RQZHXJHFSA-N 497.584 4.152 0 1 JIAF FC(F)(F)Oc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 62225096 BUTHKUNDVNBKIW-QHCPKHFHSA-N 486.542 4.270 0 1 JIAF CCCCOCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82075367 VUGWPEROWIDGAX-LJQANCHMSA-N 455.580 4.067 0 1 JIAF CC[C@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144458 KRUMRUVGHVRWRZ-BBWFWOEESA-N 456.587 4.498 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CCCC2)O3)cc1 95699410 HUDOXNPGJVTKHC-YPCDYVTLSA-N 465.638 4.399 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873847 OQHKJOVMVJAYBA-SKVJQKLOSA-N 470.569 4.147 0 1 JIAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](F)(c3ccccc3)CC2)C1 101441475 UIXXHYJYOADLPS-PEPAQOBHSA-N 477.502 4.043 0 1 JIAF C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1 113825192 WPWVBCPZYOIHFC-HNNXBMFYSA-N 486.403 4.119 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccncc2)C1 114100584 MCOPITYNJCCGJK-OAQYLSRUSA-N 458.002 4.403 0 1 JIAF O=C(Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N1CCCCC1 116252187 HQDRUVLGYSBREV-NDEPHWFRSA-N 481.556 4.430 0 1 JIAF O=C(Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)[C@H]1CC1(F)F 116253940 MUNNPAHCNFFASH-NIYFSFCBSA-N 474.467 4.006 0 1 JIAF COCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695278 IWWLAXGNKQEFNJ-YADHBBJMSA-N 478.570 4.334 0 1 JIAF CCOC(=O)[C@H]1c2ccccc2CCN1C[C@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 219739973 LDRAMEDEDJQKOG-NEKDWFFYSA-N 485.584 4.143 0 1 JIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OC(F)(F)F)c(F)c1 221910377 YRQFYFCQIZEOKP-YGOYTEALSA-N 464.803 4.047 0 1 JIAF CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(=O)/C=C\c1ccccc1)C(C)(C)O3 238756023 NHCPGNIHWLCSCD-BMFYQFRCSA-N 484.589 4.479 0 1 JIAF COc1cc(CCC(=O)N[C@H](CN2CC[C@](C)(c3cccc(O)c3)[C@@H](C)C2)C(C)C)ccc1O 253639289 WMAMQHJMRPSXOU-VGKYISKLSA-N 468.638 4.480 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(CO)cc5[nH]4)c3c2)cc1 586952653 KIHZRKDIGRYQES-UHFFFAOYSA-N 490.541 4.176 0 1 JIAF CC(C)(SCC(=O)O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586958993 KWIWZJLAFMBFNG-UHFFFAOYSA-N 473.498 4.435 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3cnc(N)nc3-c3ccccc3Cl)nc2c1 587060654 LKSRQOHRZZHGKT-UHFFFAOYSA-N 458.703 4.472 0 1 JIAF O=S(=O)(c1ccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2c1)N1CCOCC1 587063358 UCOPOOALVIHDJF-UHFFFAOYSA-N 467.978 4.495 0 1 JIAF O=C1c2ccc(O)cc2O[C@](CN2C(=O)CCC2=O)(c2ccccc2F)[C@@H]1c1ccc(F)cc1 587328106 AVAOZWRVMQVBSH-AOYPEHQESA-N 463.436 4.074 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cccc(Br)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587417405 KCFGGIQDPYJQOF-YZZKKUAISA-N 454.320 4.093 0 1 JIAF COc1cc2c3c(c1)O[C@]1(C(c4nnc(C)o4)=COc4ccc(Br)cc41)[C@@H](C2)C3=O 587419943 VHIBGAUENIIVMY-NYHFZMIOSA-N 467.275 4.226 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H](C(=O)OCC)CN(Cc2ccccc2)CC1(F)F 587465006 DWRWGCIMUYHJLU-NBGIEHNGSA-N 473.516 4.379 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CSc1nnnn1-c1ccccc1)c1ccc[nH]1 587607523 MYJJADQSMXXTEE-ATIYNZHBSA-N 497.536 4.345 0 1 JIAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc4c(c3)OCO4)c(-n3nnc(C(=O)OC)c3C(=O)OC)c2c1 587642546 MJUFTVYODFOGIJ-CYBMUJFWSA-N 476.489 4.231 0 1 JIAF CCO[C@@H]1C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@@]12CCCN(C(=O)C(F)(F)F)C2 587709200 JFVHCMSUHSTDAY-URGABHJQSA-N 493.339 4.298 0 1 JIAF CC(=O)N(C)c1cccc([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587740409 JTZZEZDVAFEUGF-HIEVEBPRSA-N 460.391 4.424 0 1 JIAF CCOC(=O)COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587796557 UKQKQBQSGQIMJI-LAJNKCICSA-N 452.320 4.162 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587808483 QIKYPLNASRZFOV-JCQPUDPBSA-N 496.373 4.345 0 1 JIAF COc1cc([C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc(OC)c1OC 962641531 XWGFREDBRGJHNZ-SIKLNZKXSA-N 485.533 4.251 0 1 JIAF COc1cc([C@H]2COc3cc4c5c(c3[C@@H]2O)CCc2c(OC)cc(O)c(c2-5)CC4)cc(OC)c1O 2356369298 QEZLQXGBAYQURI-DNOBIOAJSA-N 476.525 4.197 0 1 JIAF C[C@@H]1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Br)cc2)C1=O 36382435 PMFMEPFEVKMNIP-HNNXBMFYSA-N 464.367 4.149 0 3 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC(C)(C)O2 2487215 XQOTWOFJPWTZHB-UPVQGACJSA-N 482.621 4.277 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCCOC 4153347 KHMPAJMZDQPIEM-UNMCSNQZSA-N 491.382 4.101 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCCN1CCCC1=O 4153452 PZDYRPQPNFXLNZ-IAPPQJPRSA-N 485.584 4.459 0 1 JIAF CC1(C)C[C@H](NC(=O)Cc2cccs2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12 12531698 HLCNTEJMLVZONL-KCXKOMAXSA-N 472.651 4.432 0 1 JIAF biogenic CC[C@H](c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 13975191 YKYLFOAUDQVKCU-JOCHJYFZSA-N 492.023 4.448 0 1 JIAF CCN(CC)CCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964727 YAGUTTXULHSLEC-UHFFFAOYSA-N 462.637 4.498 0 1 JIAF COc1ccc2c(c1)c1c(n2C)CN(c2ccc(OC)c(OCCN3CCC(C)CC3)c2)C1=O 28818844 DIAKYLBCVUTGSO-UHFFFAOYSA-N 463.578 4.467 0 1 JIAF COc1cc(O)c2c(c1C)C(=O)CCCCC/C(S)=N/[C@H](c1nc(CO)no1)CSC2 29323283 JVZNFULAQRDTJL-AWEZNQCLSA-N 465.597 4.034 0 1 JIAF CCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CC)[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 40698369 RZHCLLZSRIYRSQ-KDTFFBGWSA-N 462.558 4.160 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@@]4(C)CC[C@@H](NC(=O)OC)C4)nc3cc2Cl)CC1 40874993 CDOAKUQOANRBJU-SZNDQCEHSA-N 452.024 4.118 0 1 JIAF CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(C2CC2)CC1 40935274 YTZHTNOYQFRADU-HHHXNRCGSA-N 467.560 4.230 0 1 JIAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)CCc1ccccc1)C3 82196282 IQMHOSMJKFJUQF-UHFFFAOYSA-N 460.500 4.003 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCOc1ccccc1 82211537 JDBJSBGZLRDPTE-LADGPHEKSA-N 497.661 4.179 0 1 JIAF Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)NCc2ccccc2C(F)(F)F)c1 82216742 WLONZMHFOUOXFU-LJQANCHMSA-N 497.521 4.103 0 1 JIAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82224430 CLOAAPYGEPFDPI-XMMPIXPASA-N 487.604 4.176 0 1 JIAF Cn1cc(-c2sc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n3c2C(=O)O)nn1 84707691 IYRMXBNWIHHAMY-UHFFFAOYSA-N 456.527 4.476 0 1 JIAF Cc1cccc2cc(Cn3nc(-c4ccc(F)c(O)c4)c4c(N)ncnc43)n(C(C)C)c(=O)c12 88346104 VMJOSQBYRKXMKD-UHFFFAOYSA-N 458.497 4.173 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Cc4ccccn4)C[C@H]23)cc1 95874453 RSGKDCFUGCWFFC-LSMIHOHGSA-N 455.602 4.051 0 1 JIAF O=C(O)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 96319058 CSJVCXMPCBECQX-UHFFFAOYSA-N 456.406 4.189 0 1 JIAF O=Nc1cnc(Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)nc1OCC1CCCCC1 103191995 XCBJCPRTHXKIAE-SFHVURJKSA-N 475.571 4.035 0 1 JIAF Cc1ccc(-c2cc(N)c3nnc(C)n3n2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 103297328 ZNWFVPTYRQZQMH-UHFFFAOYSA-N 463.350 4.098 0 1 JIAF COc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@@H](O)[C@H](N)C3)ccc2F)c1F 140332645 BRURCCZOEKNNPP-KRLRPUKKSA-N 486.494 4.024 0 1 JIAF O=C(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c2c1OC1(CCS(=O)(=O)CC1)O2 142634259 VXTGXSDITDITKB-UHFFFAOYSA-N 494.299 4.091 0 1 JIAF Cc1cn([C@H]2CCCN([C@@H](CC(C)C)c3ccc(Br)c(F)c3F)C2)c(=O)[nH]c1=O 169329996 BDDVOXOMZAQSQH-YOEHRIQHSA-N 470.358 4.310 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OC(F)F)cc2)no1 169695760 NPRVBUVVFYCWEC-RBUKOAKNSA-N 469.444 4.145 0 1 JIAF CN(C1CCOCC1)[C@@H]1C[C@@H]2CCC[C@@]2(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)C1 169710330 NNOBGKDPTAWVHZ-QUURXOELSA-N 479.587 4.414 0 1 JIAF COc1ccccc1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC(F)(F)C1 205025377 OIOXBVUZMYKPLN-HXUWFJFHSA-N 477.515 4.273 0 1 JIAF Cc1ncccc1-n1nc2c(c1C)[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 220221878 RTFLOGJKYBGANO-QHCPKHFHSA-N 459.937 4.294 0 1 JIAF CC(C)c1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@H]2N)cc1 253646639 PSDVGTMXSQDHMJ-WIYYLYMNSA-N 467.516 4.367 0 1 JIAF Cc1nc(S)c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2n1 299837870 SFEUWZWDJUJKQP-UHFFFAOYSA-N 475.393 4.095 0 1 JIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccc(F)nc2)nc1F 299866604 PCZDHXCSCIKBGH-DEOSSOPVSA-N 461.403 4.317 0 1 JIAF O=c1c(-c2nc3cnc(Br)cc3[nH]2)cc(Br)cn1Cc1ccccc1 587006809 PNFZXXXGTXDAEN-UHFFFAOYSA-N 460.129 4.360 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(S(=O)(=O)CC)cc3[nH]2)c1 587050166 VDURXPKUPSMABP-UHFFFAOYSA-N 476.986 4.320 0 1 JIAF Cc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c2nc(N3CCOCC3)cc(=O)n2c1 587108292 ZKQBXQMLKYSWKQ-UHFFFAOYSA-N 474.520 4.266 0 1 JIAF O=S(=O)(c1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1)C(F)(F)F 587117242 BFMUJJBRVVQEKN-UHFFFAOYSA-N 491.211 4.077 0 1 JIAF CCOC(=O)CCC(=O)NC[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340201 UMEZOSHGGDLPNN-OZXSUGGESA-N 471.525 4.135 0 1 JIAF COC(=O)c1cc2c(nc1N)Oc1ccc(C(C)C)cc1[C@]21CC(=O)c2cc(C)cc(N)c2O1 587390675 PTVXCEDKUPDZEH-AREMUKBSSA-N 459.502 4.479 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(I)ccnc1F 587568221 GSBAADSOLIKNRU-YJBOKZPZSA-N 463.202 4.234 0 1 JIAF O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)n1ncc2ccc(Cl)cc2c1=O 587655163 UUPAZTBFDVQSEK-UHFFFAOYSA-N 474.325 4.193 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nc(Br)cnc3OC)c(=O)c3ccccc23)c(O)c1 587665347 LBLYWNSXOGYPQJ-UHFFFAOYSA-N 496.365 4.166 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587742417 REGQKAMQYSARAY-YVXDDPHOSA-N 461.375 4.375 0 1 JIAF COc1ccc([C@@]2(CC(=O)C(F)(F)F)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962673333 ULKMSPXFDLEAOO-ZEQRLZLVSA-N 472.463 4.107 0 1 JIAF Cc1cc(C)cc([C@]2(c3cccc(I)c3)c3nn(C)cc3CCN2C)c1 963955546 QHABBKMIJHYJJS-JOCHJYFZSA-N 457.359 4.421 0 1 JIAF COc1ccccc1CN[C@H]1CCc2c(sc3ncn(Cc4ccccc4OC)c(=O)c23)C1 1772587993 INKOOXRAOQQBBM-IBGZPJMESA-N 461.587 4.171 0 1 JIAF O=C1[C@@H](N2CC[C@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(OC(F)F)cc1 1772589768 RTDKQGYWDLVPDB-UXHICEINSA-N 452.448 4.219 0 1 JIAF CSc1cccc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCN3CCOCC3)c12 1772601232 MPYJGNDQTUGNOI-UHFFFAOYSA-N 453.652 4.394 0 1 JIAF CCN(CC)c1nc(Nc2ccc(C(=O)O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 1772622676 QYEDPNIKFDMQHZ-UHFFFAOYSA-N 453.343 4.032 0 1 JIAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2OC)C4)c1 1772647397 FTYAKRNOLGZGGY-IBGZPJMESA-N 461.587 4.171 0 1 JIAF COc1cccc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)c1 1857536245 SEUVFFLCJSGGCV-UHFFFAOYSA-N 458.537 4.407 0 1 JIAF O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(-c4ccccc4)csc3c2=O)CC1 1857773090 DVPSOFYJMWMYAC-UHFFFAOYSA-N 473.598 4.111 0 1 JIAF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]21C 2356404764 WJCJHJXJMPLPTI-YQCDRXCXSA-N 464.643 4.108 0 1 JIAF COC(=O)CC=C[C@@H]1[C@@H]2OC(=O)c3c(O)cc(C)c4c(OC)cc(c2c34)O[C@]12CC[C@@H](C)O2 2356817572 DMIJIWGQFZTQOT-QBWRCHMWSA-N 454.475 4.097 0 1 JIAF COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC4CCCC4)c2C3=O)cc1OC 36384294 FECHVKOTDZSPAA-UHFFFAOYSA-N 491.565 4.420 0 3 JIAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 2487558 RJSBBIDPTAAWKH-NRFANRHFSA-N 457.546 4.036 0 1 JIAF CCOc1ccc(N(CC)S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 4759104 IVBLCAAWIDTEQN-UHFFFAOYSA-N 493.423 4.362 0 1 JIAF CC(C)(C)OC(=O)NCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12 13780420 JGNFBWKQUDHXOT-UHFFFAOYSA-N 456.890 4.044 0 1 JIAF COc1ccc(-c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(=O)O)cc2)cc1 14978365 DBXIYNXFYNFMHA-UHFFFAOYSA-N 450.516 4.063 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)cc1OC 15968654 IVTJVYKVZBURTB-KCWPFWIISA-N 481.552 4.014 0 1 JIAF biogenic CC(C)C[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C(C)C)cc1 16042144 YCDKZAIVFGSKQG-UNWVZKJWSA-N 464.610 4.154 0 1 JIAF biogenic CCCCCC[C@@H](O)[C@H](CCC)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 26401788 IZHJRKJUNADDBG-CBPXPLCBSA-N 485.710 4.293 0 1 JIAF CC(=O)N1CC[C@@]2(CCCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1 40401243 XEFVDOQLJDPHEO-SANMLTNESA-N 475.618 4.483 0 1 JIAF COc1c(NS(C)(=O)=O)ccc2c1CCC[C@@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 40914821 SZNFIHWYZNOFGZ-FQEVSTJZSA-N 475.680 4.406 0 1 JIAF CNC(=O)c1cc(Oc2ccc3c(c2)C[C@H](C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1 66128439 GOMBEKULXIGEDP-QGZVFWFLSA-N 498.505 4.455 0 1 JIAF COc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1OC 72127785 RBKFYHBLKYGUMA-UHFFFAOYSA-N 471.546 4.226 0 1 JIAF O=C(O)CCCn1ncc2c1CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2 73164191 WDRCXQAHTKCPJR-UHFFFAOYSA-N 489.376 4.398 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCCCN(C)C)cs1 82069276 KNBSNKMKRGNAIL-QFIPXVFZSA-N 495.645 4.435 0 1 JIAF CC(=O)NCCn1c(-c2ccoc2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189126 DEJKBJBGQZSRRB-UHFFFAOYSA-N 459.337 4.184 0 1 JIAF CC[C@@H]1Cn2c(c(NCc3ccc(OC)cc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207560 JYWYCVZZMRXMEX-MRXNPFEDSA-N 475.376 4.190 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95681002 JPNIXWGMFZUKBH-ANSQWYIGSA-N 497.611 4.180 0 1 JIAF Cc1nc(Nc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1 96270648 ZQVJTXFHNNTZEH-UHFFFAOYSA-N 483.580 4.315 0 1 JIAF COc1ccccc1N1CCN(CCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1 96922221 GNNWUONUPPEKKE-UHFFFAOYSA-N 464.997 4.455 0 1 JIAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(C(=O)N4CCC(O)CC4)nc3)cc12 114714279 XUCJVGWQRDXZJL-UHFFFAOYSA-N 467.595 4.156 0 1 JIAF CC(=O)N1CCc2c(n(C)c3cc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)ccc23)CC1 115010341 NRNZUIBAARRTFA-UHFFFAOYSA-N 480.490 4.357 0 1 JIAF CCOC(=O)COc1cccc2ccc(Cc3cnc(COC)c4cc(OC)c(OC)cc34)nc12 145158481 XPGGXWDOWAGAGV-UHFFFAOYSA-N 476.529 4.479 0 1 JIAF O=C1CC[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707444 NUAJPUWEMLZWJS-SFHVURJKSA-N 472.467 4.083 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3ncc(OC[C@@H]4CC4(F)F)cc3F)C2)cc1 169709253 XPAIVFOPKLXJAA-IEZWGBDMSA-N 478.515 4.245 0 1 JIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3ccc(F)c(CN4CCC[C@@H](F)C4)n3)cc2)c1=O 169729159 VEKGEHDCDZEKRB-HXUWFJFHSA-N 456.537 4.195 0 1 JIAF Cn1c(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)nc2ccccc21 224701727 ZITOVZMNTYQOGD-UHFFFAOYSA-N 459.506 4.251 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@H]1O 255264535 SIBYGGBNBRCVQI-KQPKJJPXSA-N 490.725 4.055 0 1 JIAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1ccc(F)nc1 261107381 HPQNZKOUBYGLOW-UHFFFAOYSA-N 458.490 4.132 0 1 JIAF Cc1nn(CCC(=O)N2CCOCC2)c(C)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587098612 QZJQOSZYBTXUJD-UHFFFAOYSA-N 480.568 4.484 0 1 JIAF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587122106 QCLPLRHPLQGMNC-UHFFFAOYSA-N 454.455 4.208 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C3CN4CCN(C3)CC2(Cc2ccccc2)C4)[C@H]1c1ccc(F)cc1 587347639 PICPTZLIWJXSJL-DKGORSBESA-N 484.571 4.119 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](c2ccc(N3CCCCC3)cc2)(C(O)O)[C@@H]1c1ccc(F)cc1 587347896 VKZFSXDKWAQAAC-SHQCIBLASA-N 463.505 4.087 0 1 JIAF O=C1c2c(O)cccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(CO)cc(O)c21 587352755 MFSFJHMAIXLQKY-LITSAYRRSA-N 498.462 4.282 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587571729 PDSIVDZRZZBVQN-SQHAQQRYSA-N 476.504 4.077 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2c1=O 587777741 JGOLUUVOSZPLRC-MYODQAERSA-N 473.342 4.404 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(CO)ccc12 587828609 UFDZFJNGZIJIJB-YEBMWUKDSA-N 452.323 4.451 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)c(S(N)(=O)=O)c2)(C2CC2)N1 587840109 JMOJHVWUQBDMBM-DGIBIBHMSA-N 473.795 4.077 0 1 JIAF CCCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCCCCN)c1ccc(Br)cc1 653700695 FSDBMBMBSNNNKY-QFIPXVFZSA-N 460.416 4.174 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@H](c3c(Cl)c4cc(Br)ccc4oc3=O)c3cccc1c32 963031685 RFEGYQKHWOIGLG-SBKAZYGRSA-N 459.727 4.352 0 1 JIAF CSC1([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)CCC1 963065478 MVRGXWFGGCLMLY-BBTUJRGHSA-N 460.596 4.492 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cccc(I)c1)c1ncco1 963633489 IMZAYKIXUNDKRG-YEJXKQKISA-N 476.314 4.123 0 1 JIAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(C2CCCCC2)CC1 1857628921 IQRHWJRRMFXGAG-UHFFFAOYSA-N 466.532 4.295 0 1 JIAF CN(C)CC(=O)Nc1ccc(Nc2nc(-c3ccc(O)cc3)cc(-c3ccc(O)cc3)n2)cc1 1857641596 LIHBITVURLWINL-UHFFFAOYSA-N 455.518 4.466 0 1 JIAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1OC[C@H]1CCNC1)n([C@@H](C)c1ccccn1)c(=O)n3C 1911579291 ROVNFEUEQBSLBO-HKUYNNGSSA-N 498.587 4.153 0 1 JIAF C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1F 1911582834 SXVGNOYEGBDGDJ-UHFFFAOYSA-N 461.497 4.497 0 1 JIAF COc1cc(O)c2c3c1-c1oc4c(C=C(O)C(C)(C)O)c(O)cc(O)c4c(=O)c1C[C@H]3C(C)(C)O2 2356628413 SANABEXHOAVUFX-GFCCVEGCSA-N 482.485 4.066 0 1 JIAF CCc1nc2c(OC[C@@H]3COc4ccccc4O3)cccn2c1N(C)C(=O)c1ccc(OC)cc1 61907078 KIFCJVYEMJOCEK-FQEVSTJZSA-N 473.529 4.401 0 3 JIAF COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4c(=O)ccc5ccccc54)c3)c2cc1OC 601956 IQKXFSXPCZEULC-UHFFFAOYSA-N 468.509 4.208 0 1 JIAF CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 763307 GZUUZRNTDWHLRI-NRFANRHFSA-N 497.661 4.378 0 1 JIAF N=C(N)c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 13442934 FUKVFZYOSCTXRM-UHFFFAOYSA-N 486.553 4.330 0 1 JIAF COc1cc(OC)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(OC)c1 13747615 OUBAXIJMWRFIOS-UHFFFAOYSA-N 467.540 4.371 0 1 JIAF O=C(O[C@@H]1CCC[C@@H]1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 13760682 WOFBHAKTZOZODW-IVZQSRNASA-N 492.480 4.006 0 1 JIAF CC(=O)O[C@H]1CC(C)(C)[C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)=C(CC/C(C)=C/CO)[C@@]2(C)C1 29042026 QAZUYOWOVDRWER-DITDEXOOSA-N 464.599 4.273 0 1 JIAF COc1ccc(/C=C/c2n[nH]c(/C=C/c3ccc(OC)c(OC)c3)c2/C=C/C(N)=O)cc1OC 40866200 PVXGEXLJWWICPC-MRWVPCFPSA-N 461.518 4.283 0 1 JIAF NNC1=Nc2nc3c(c(-c4ccc(Cl)cc4)c2[C@@H](NN)N1)CCC/C3=C/c1ccc(Cl)cc1 40916407 XTSUOOVTGJDBET-MGYADMTCSA-N 480.403 4.448 0 1 JIAF Cc1cc(C(=O)NC2CCN([C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)n(C)n1 72185241 QUFXSPKFTSYJQD-JOCHJYFZSA-N 457.500 4.126 0 1 JIAF COC(=O)c1ccc2c(c1)c1c(n2C[C@@H]2CCCN(c3nc(OC)cc(OC)n3)C2)CCCC1 73160610 XWCMRRZDYBRREL-QGZVFWFLSA-N 464.566 4.031 0 1 JIAF COc1ccc(Oc2nc(NCc3ccccc3F)nc(N(CCO)Cc3ccccc3)n2)cc1 82065799 SGLUYTKDCVGMHN-UHFFFAOYSA-N 475.524 4.423 0 1 JIAF COc1ccc(CNc2nc(N(C)C[C@@H](O)c3ccccc3)nc3cc(OC)c(OC)cc23)cc1 82126642 RIAPDCMPMHFUCX-HSZRJFAPSA-N 474.561 4.438 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 82157915 COQGXOPRUKTRJX-JMBFNUQRSA-N 498.604 4.449 0 1 JIAF O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95603114 MQBPPPRPTBCWMV-GSDHBNRESA-N 460.553 4.344 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCCC1)O2 95700405 OWPCZPDGVMTMOJ-XMERXJNXSA-N 481.637 4.099 0 1 JIAF O=C(Cn1ccc2ccc(F)cc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143626187 SCVSRHNPAAZGQR-UHFFFAOYSA-N 460.538 4.129 0 1 JIAF COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3OC)c3ccccc3S2(=O)=O)cc1OC 148916597 LPPIIVYMLMVMQT-UHFFFAOYSA-N 490.484 4.326 0 1 JIAF O=C(CN1CCOCC1)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1 149245893 ZSCMQOLIIBETJL-UHFFFAOYSA-N 479.544 4.187 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@H](O)[C@@H](C(=O)OCC)[C@@H](c1ccccc1OC)C2 169691513 VMQWUWNBYZZMLI-KXVHNFKESA-N 490.556 4.190 0 1 JIAF COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1[C@@H]2[C@@H]2C[C@]1(C(=O)O)c1ccccc12 195478404 CJILBBFZBHOSEH-YVGQQKTBSA-N 450.145 4.403 0 1 JIAF CCOC(=O)N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC)cc2[C@@H]1Cc1cccc(Cl)c1 199767326 FWAWHSQIWVHPGT-XZOQPEGZSA-N 495.041 4.045 0 1 JIAF NC1=N[C@](CF)(c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1 223536386 CVTKHHCVVGKASF-KBXCAEBGSA-N 472.805 4.392 0 1 JIAF CCCCCCC(=O)[C@@H]1C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 253637414 IGWSACAMCHLYDB-UWDCBOOQSA-N 451.607 4.479 0 1 JIAF CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@H]1c1ccccc1 254102382 NPAFYIBJLDOSDY-SDHOMARFSA-N 476.577 4.091 0 1 JIAF C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@@](C)(c1ccccc1O)[C@@H]3O[C@@]2(C)c1ccccc1O 299825774 NIRCFROYPMCDPY-QCOJBMJGSA-N 461.514 4.220 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)cc1 586950555 IUFIAJMKUJMXDE-UHFFFAOYSA-N 450.236 4.263 0 1 JIAF O=S(=O)(c1cc(Br)cc(-c2nc3cc4ccccc4cc3[nH]2)c1F)N1CCOCC1 587139436 KDEDCSXIYSSLIZ-UHFFFAOYSA-N 490.354 4.306 0 1 JIAF N[C@]1(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)C[C@@H]1c1ccccc1F 587154232 MUXFDUGRZOZIAI-VGOFRKELSA-N 456.930 4.498 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349519 PVVACJNZCCFTLP-WFIHMLKPSA-N 478.472 4.438 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CSc1n[nH]c(C)n1)(c1ccc(Br)cc1)O2 587409360 LQGZSNUCDRXWBU-HXUWFJFHSA-N 459.369 4.419 0 1 JIAF O=C(O)CC[C@]1(c2ccc3c(c2)OCCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610129 PEIXYLKYYVZXCH-JYFHCDHNSA-N 462.454 4.275 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587840665 MHXSBWZWPVEOPK-SZNDQCEHSA-N 467.404 4.170 0 1 JIAF CN(C)c1ccc([C@H](O)[C@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962627268 FGWJBDXRXRUJDD-JHMXWDHMSA-N 486.490 4.227 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(C4CC4)c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)cc2[nH]1 962640095 NLIUHKASKSZYMB-SXOMAYOGSA-N 485.544 4.042 0 1 JIAF COC(=O)Cn1c(C)c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21 963180495 LVOHLVBIIJFMBV-BTYIYWSLSA-N 480.870 4.483 0 1 JIAF CCOc1ccc2[nH]c(=O)c([C@@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)cc2c1 963183099 SIWIVGBSQYAFHZ-APWZRJJASA-N 466.843 4.287 0 1 JIAF Cc1ccccc1CC[C@]1(c2ccc(Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963216546 DOXGKFCFTZHYNS-WCYRKSIYSA-N 474.992 4.006 0 1 JIAF COc1cc2c(cc1OC)C(=O)N(C[C@]1(C)N[C@@H](C)Cc3c(OC)ccc(OC)c31)/C(=C/Cl)N2 963630079 BKKZVDUNICKISC-MBJWDJFPSA-N 487.984 4.076 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CC(=O)N[C@@H](c2ccccc2)C1 963862569 CDFIFJSAORXXBX-AJFLCOCNSA-N 464.562 4.478 0 1 JIAF C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1772614341 SPUWMNPCURNRHU-OLZUBPPLSA-N 463.703 4.280 0 1 JIAF O=C(c1n[nH]c2c1CN(CC1CC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1 1772635253 ASNPHZPNQFLZDK-UHFFFAOYSA-N 454.443 4.452 0 1 JIAF COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)[C@@H]1C[C@@H]1c1nn[nH]n1 1772640122 XBTJJQLMGXOEIS-MOPGFXCFSA-N 458.497 4.430 0 1 JIAF Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1 1857572539 AGUJKUAFJPEJNC-DEOSSOPVSA-N 487.604 4.377 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccc(O)c(OC)c4)nn3)cc2)c1C(F)(F)F 1857750387 LYMXLPIFKHVBIX-UHFFFAOYSA-N 473.411 4.030 0 1 JIAF CC(=O)Oc1ccc(C[C@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 2356818939 DXQBDWHSMKKMHY-RUZDIDTESA-N 459.498 4.489 0 1 JIAF Cc1c(C(=O)NC[C@@H]2COc3ccccc3O2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12 8671402 ZTOQBZKRTGMFIF-LJQANCHMSA-N 498.601 4.264 0 3 JIAF aggregator COc1ccc(C2=NO[C@H](Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccco3)C2)cc1 61959365 YMFLDZXNTIDXJK-QFIPXVFZSA-N 456.502 4.275 0 3 JIAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)[C@H]1c1ccc2ccccc2c1 254046599 SDGSDLZJMXECIV-QHCPKHFHSA-N 454.523 4.159 0 3 JIAF O=C(COc1ccc2ccccc2c1)Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2 2456762 SOGHBXACCLRROI-HKBQPEDESA-N 451.935 4.459 0 1 JIAF Cc1cccc(NC(=S)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 2492081 VBCWCWLTVGKZJT-JOCHJYFZSA-N 494.661 4.408 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 4080661 YSUOXRRNPPMNPA-VPUSJEBWSA-N 491.563 4.360 0 1 JIAF Cc1cc(OC[C@@H](O)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)c(C)c(C)c1N 22012520 BNGQNTZNOYCZSU-MHZLTWQESA-N 477.624 4.486 0 1 JIAF COc1c(O)c(C)c2c(c1OC)O[C@@](C)(CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)CC2 27430216 GYQXZPFPKJFLAI-IQGLISFBSA-N 487.574 4.165 0 1 JIAF O=C(Nc1cccc(-c2nc3c(N4C[C@@H]5[C@H](CCN5Cc5ccccc5)C4)ncnc3o2)c1)C1CC1 28087014 OYPWCLNPRFBHLF-FYYLOGMGSA-N 480.572 4.344 0 1 JIAF O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc2ccccc2c1 28568837 OKEKRFLAQTYOCR-IBGZPJMESA-N 457.534 4.347 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)c2)cc1F 45167805 IUGOWBOIQZYFAX-UHFFFAOYSA-N 485.600 4.296 0 1 JIAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 45337159 WBULXKBWHYGHMK-JOCHJYFZSA-N 498.505 4.058 0 1 JIAF CC(C)(O)CNc1nccc(-c2c(-c3ccc(F)cc3F)nc3c(CC4CC4)nccn23)n1 63298607 SXBYKNSSEVQWPL-UHFFFAOYSA-N 450.493 4.267 0 1 JIAF O=C(NCc1ccccc1Cl)[C@@H](CCO)N1CCN(C(c2ccccc2)c2ccccc2)CC1 66099465 IDKZWKBNJTZOBK-AREMUKBSSA-N 478.036 4.114 0 1 JIAF O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(Br)ccc2c1 66262074 CUTRCHHQYWQMFT-UHFFFAOYSA-N 466.339 4.129 0 1 JIAF COc1ccc(CN(CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1 73138424 LAKQJOXTAMPPOO-UHFFFAOYSA-N 469.589 4.036 0 1 JIAF COc1ccc2nc(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)[nH]c2c1 73160960 YYFIEQLEVGNNBQ-INIZCTEOSA-N 478.574 4.125 0 1 JIAF COc1cc(OC)nc(NCCCn2c3c(c4cc(C(=O)OC(C)C)ccc42)CCCC3)n1 73163118 CNUKMVLIQFXGGP-UHFFFAOYSA-N 452.555 4.395 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2ccccc2OCc2ccccc2)C1 82198530 DWOLDUSHFSYVIQ-IVTVSAFSSA-N 496.648 4.189 0 1 JIAF COc1ccc(-n2nncc2COc2cc(C)c3c(c2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC3)cc1OC 95594703 ULJKZBMEQWSVGB-PCKXHRCSSA-N 463.534 4.277 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CC4CC4)CCCC5)C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 101027427 AKTDXAZSQRKUBF-DNEFNOKRSA-N 472.629 4.182 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCCc4cccc(F)c43)C(F)(F)F)cc12 101409136 WXXUKRKMEGOASI-JLCFBVMHSA-N 464.415 4.378 0 1 JIAF COCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2c(F)cccc2F)c1 114343832 FFJNCCISXWZBSC-OAQYLSRUSA-N 491.498 4.449 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCC(F)CC3)c(F)c2)n1 142073266 SPMOACLZJLYUCA-MGPUTAFESA-N 473.524 4.344 0 1 JIAF CC(=O)Oc1cccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2cccc(F)c2)CC3)c1C 165826850 JROWRAJVVZFWQG-UHFFFAOYSA-N 498.514 4.362 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)[C@@H](CO)c3ccc(Cl)cc3)c2)c2cncnc21 169708032 ZVRYYSJYJWHCLY-NRFANRHFSA-N 463.925 4.006 0 1 JIAF O=c1onc2n1-c1ccccc1S[C@]2(OCC(F)(F)F)c1ccc(Br)cc1 299866636 PFZOBHSCNYUKMJ-QGZVFWFLSA-N 459.243 4.474 0 1 JIAF COc1ccc(CNc2ccc3c(c2)OC(C)(C)[C@H](OC(=O)[C@@H](N)CCSC)[C@H]3OC)cc1 299870063 LDDGIQKTVDPQJF-ACIOBRDBSA-N 474.623 4.158 0 1 JIAF in-vivo COc1ccc(CNc2ccc3c(c2)OC(C)(C)[C@H](OC(=O)[C@@H](N)CCSC)[C@@H]3OC)cc1 299870066 LDDGIQKTVDPQJF-MDNUFGMLSA-N 474.623 4.158 0 1 JIAF in-vivo Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@]34[C@@H](CC[C@@]5(C)O[C@@H]35)[C@@H](C)CC[C@@H]24)CC1 299876812 GIBRBGJBXZRMRN-PJEMBCFFSA-N 459.030 4.296 0 1 JIAF O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 474607841 KGSZZVYNXYDZEW-SANMLTNESA-N 467.013 4.026 0 1 JIAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)[C@@H](C)O)cc1 586937178 KZMRPXLYXVYCJQ-PSLIRLAXSA-N 497.417 4.010 0 1 JIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586946401 XAWUGFPAHBWWNU-UHFFFAOYSA-N 478.424 4.412 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCC(=O)N1CCCCC1 587592029 HCANMPTVUAPJGN-SQHAQQRYSA-N 459.498 4.486 0 1 JIAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OCC(=O)O 587698644 ZGSQOAVPRSFKMA-NIVTXAMTSA-N 458.711 4.337 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)N2CCCCC2)cn1 587863687 QZLZBCCPIXMVCM-UHFFFAOYSA-N 466.485 4.136 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 587873423 ZCZVXJSGJZNSQC-LJQANCHMSA-N 471.554 4.137 0 1 JIAF COC(=O)C(C(=O)OC)c1cc(OC)n(CCOc2cc(C)c(Cl)cc2C(C)C)c1OC 587943171 OWSCXHGREKBUBU-UHFFFAOYSA-N 467.946 4.099 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cccc3ccccc23)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962625344 LYSNCBCDDBRUHX-XDBZFTIUSA-N 461.558 4.499 0 1 JIAF CCOC(=O)CC[C@]1(c2ccc(Br)cc2C)NCCc2ccc(C(=O)N(C)C)cc21 962921262 GOVIPMPAXSCNGM-XMMPIXPASA-N 473.411 4.192 0 1 JIAF COC1=C(c2ccc(OC)c(OC)c2)Oc2ccccc2[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962936730 QLCCLEZJMNWVGL-LJAQVGFWSA-N 486.568 4.203 0 1 JIAF CCOC(=O)CCCCC[C@@]1(c2cccc(OC)c2OC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963488901 GSQOQESJUGOTDQ-DCFHFQCYSA-N 485.577 4.074 0 1 JIAF C[C@H](O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772616271 JHLYNQYZBILXJV-HNNXBMFYSA-N 493.926 4.090 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@H](C[C@H]1C=CN(Cc3cccc(Cl)c3)C=C1C(N)=O)C2 1772638054 JEGKSGQGZBQTIZ-AEFFLSMTSA-N 452.938 4.117 0 1 JIAF C/C(=C\C[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2ccccc12)Cn1ccc(O)nc1=O 1857632253 DLZMHABVAPLITN-WHVPHLTPSA-N 499.504 4.250 0 1 JIAF COC(=O)[C@@H]1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC[C@@H]1c1ccc(O)c(OC)c1 2356485013 PFVPDRFSJCIXBI-BCHFMIIMSA-N 462.498 4.313 0 1 JIAF CCOC[C@@H]1C(=O)[C@H](O)[C@H](C(C)=CC=C[C@H](C)C=CCC(C)C)[C@@H](OC(C)=O)[C@@H]1OCC 2356521142 LOEJJWVCTRZRSV-OKKIBFPSSA-N 450.616 4.277 0 1 JIAF CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@]1(OC3(C)C)[C@@H](C)CC[C@H]2OC(C)=O 2356572337 XSWSSYWEAQFCIP-LIVKXJASSA-N 458.551 4.081 0 1 JIAF CCOC(=O)N1[C@H](C[C@H](CC)N2CCC(N(C(C)=O)c3cc(C)nc(Cl)n3)CC2)CC[C@H]1C 2356580666 ZWVBXDCOTMILPA-LMNJBCLMSA-N 480.053 4.434 0 1 JIAF CC1(C)[C@@H](O)CC[C@]2(C)C3=CC[C@]45C(=O)O[C@](C)([C@@H]6CCCO6)[C@]4(O)CC[C@@]5(C)C3=CC[C@@H]12 2356690682 GKRDKODBOBPLPK-XJVIZGMBSA-N 456.623 4.462 0 1 JIAF Cc1cccc(C)c1-n1nnnc1[C@H](c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 72136009 WRSWVFQWLWFDCL-DEOSSOPVSA-N 485.617 4.410 0 3 JIAF CC(C)(C)n1nnnc1[C@@H](c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 72139391 GJNIPUAEOMVJBJ-CJVCNUQRSA-N 467.621 4.397 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153610 LUGOMMCMZMAXRH-GGPAXRDESA-N 488.584 4.296 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccc(F)cc1)[C@H](c1ccccc1F)N(C)C2=O 4799115 VJOXXUMXOQQXQP-ZEQRLZLVSA-N 466.484 4.209 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Br)cc2)CC1 13526268 FXZOIJYOTNRPAT-JLHYYAGUSA-N 472.427 4.190 0 1 JIAF Cn1ccnc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 13611507 JBAZPOYGAUQDAO-UHFFFAOYSA-N 485.401 4.406 0 1 JIAF CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12 14949463 BCHOPQZXYFIQMM-UHFFFAOYSA-N 486.956 4.254 0 1 JIAF C[C@H](C(=O)O)c1cc(CN)ccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23 27752668 ICLHOKJNSAGBSD-FZMZJTMJSA-N 469.925 4.225 0 1 JIAF COc1ccc2c(c1NCc1ccccc1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C 28639109 YYKGEIBTSWCPNQ-RPBOFIJWSA-N 488.540 4.485 0 1 JIAF C[C@H](CCCn1ccnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28978276 HNASCYSOMXPHHP-OAHLLOKOSA-N 469.394 4.141 0 1 JIAF CC(C)(c1cc(-c2cccc(-c3ccc(C(=O)O)[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O 29037761 CHSCHNNNRUKCAR-UHFFFAOYSA-N 462.527 4.180 0 1 JIAF C[C@H]1CCCC[C@@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)Cc1ccccc1 29334180 XFAWSTHURRVWFP-FFOOCVDOSA-N 491.632 4.494 0 1 JIAF CO[C@]12CC[C@@]3(C)[C@H](CCC[C@@]3([C@H](O)C[C@@H](CCOC(=O)c3ccccc3)CN(C)C)O1)C2 29487487 KGGQAIGGEXFULW-SBIQHVPYSA-N 459.627 4.264 0 1 JIAF CNCc1nnc(SCC(=O)Nc2ccc(C)cc2Br)n1-c1ccc(C)cc1 35002845 QDIWQTJSMJPEDO-UHFFFAOYSA-N 460.401 4.097 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)nc2n(CCC)c1=O 35998999 PTTUYJDMFCGZHE-UHFFFAOYSA-N 480.878 4.231 0 1 JIAF Cn1c(C(F)(F)F)nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc21 40846139 BAGWMFYSLXDFTB-UHFFFAOYSA-N 476.528 4.332 0 1 JIAF O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COc2ccc3[nH]ccc3c2)CC1 49036511 WCKHOZOGTGBXSD-QFIPXVFZSA-N 483.568 4.069 0 1 JIAF CS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1 71296761 BDZYAHFPSUZYRG-UHFFFAOYSA-N 466.607 4.465 0 1 JIAF CCCCN(CCCC)CCNC(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084863 ZXOSHUTYOUKFFD-UHFFFAOYSA-N 451.036 4.212 0 1 JIAF O=C(NCCO)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197470 BUNAUCHQQZUNRJ-KAYWLYCHSA-N 478.633 4.075 0 1 JIAF C[C@@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 85914087 INIPQDKLXQHEAJ-UVOWMHSISA-N 458.595 4.135 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95686848 JUZVPPUEGZDEJT-UMTXDNHDSA-N 495.664 4.474 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C 95688697 FNWJNXZWDLFJNZ-GOHWNWGWSA-N 479.621 4.041 0 1 JIAF CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95872654 RFSXMDVZFWHRJB-HLIRBWCUSA-N 495.664 4.397 0 1 JIAF COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@]12C=C[C@@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2 101256462 ZRGVFUGLXNQEIK-FJXKYPNPSA-N 456.586 4.122 0 1 JIAF Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2Cc2ccco2)c(S)cc1Cl 101557436 QWFYSEWCNFXZPT-UHFFFAOYSA-N 467.981 4.151 0 1 JIAF CC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](OC(=O)c4ccccc4)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103541531 IDDLQFSLFADOOA-IMNYCCSCSA-N 478.585 4.278 0 1 JIAF biogenic,in-vitro Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)CCN(C1CCC1)CC2 115011923 RURJOJQSSJUQMY-UHFFFAOYSA-N 454.574 4.256 0 1 JIAF O=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1ncc2cc(S(=O)(=O)C3CC3)ccc21 116115093 ONNFBMFRNCTCOG-SFHVURJKSA-N 495.026 4.079 0 1 JIAF COc1cc(Nc2ccc(S(=O)(=O)NCC3CCOCC3)c(C(F)(F)F)c2)cc(OC)c1 139892242 MMODSIWLALFJRU-UHFFFAOYSA-N 474.501 4.171 0 1 JIAF COc1ccc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)cc1 165203748 GQMAPOCSBBLDBA-HXUWFJFHSA-N 471.452 4.027 0 1 JIAF Cc1ccccc1[C@H]1CCc2cc(Oc3nc(C)c(C(=O)NCCN4CCNC4=O)s3)ccc2O1 169710715 BKQJHBHUBOKELE-JOCHJYFZSA-N 492.601 4.374 0 1 JIAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)c1 205117773 PAYTXAKBOHGCDD-NDEPHWFRSA-N 475.589 4.212 0 1 JIAF C[C@H]1CN(CCc2ccccc2)[C@H]2C[C@H](NC(=O)CCCN(C)C)C[C@@]1(c1cccc(O)c1)C2 261176325 UXUWQRWGVZEJFT-VFPRQVECSA-N 463.666 4.204 0 1 JIAF CCOC(=O)[C@H]1CCCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)[C@@H]1C 473124729 OLDPKSQUDSODMU-CJNGLKHVSA-N 478.446 4.358 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(C(F)(F)F)cnc2[nH]1 586939200 ZZVUJAHWKKYCSL-AWEZNQCLSA-N 458.531 4.366 0 1 JIAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc4ccccc4cc3[nH]2)c1 586944440 QXERXRBLPKYVSO-UHFFFAOYSA-N 482.993 4.327 0 1 JIAF O=C(N=c1nc(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)[nH]s1)c1ccc(F)cc1 586988518 KAXOVNJLYAHHPC-UHFFFAOYSA-N 482.496 4.407 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)nc2c1 587195916 KAHZIFHYMCVEAY-CQSZACIVSA-N 482.375 4.418 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3N(C)C(=O)c3ccccc3N)[nH]c2c1 587198812 QZVPYZQEAVYZMI-UHFFFAOYSA-N 477.590 4.167 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cccc(C(=O)O)c2[nH]1)OCc1ccccc1 587203868 MYQKPRGLAAZKGY-OAQYLSRUSA-N 473.485 4.362 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@H](O)NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C)O2 587372303 KFTOIOHRAHYMNH-DWKQQRLGSA-N 489.399 4.464 0 1 JIAF COc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc(OC)c1OC 587656875 SQKHBWOPOHIXJN-UHFFFAOYSA-N 452.413 4.056 0 1 JIAF C[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c2N1 587658286 JXGHQXGHRQRRQQ-KZULUSFZSA-N 471.414 4.395 0 1 JIAF CCn1cc([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587707305 SXAWVOMIWVNXGO-MLCYQJTMSA-N 462.285 4.412 0 1 JIAF CCOc1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587802019 PBTBFWDCMLHYLK-WHEQGISXSA-N 464.331 4.162 0 1 JIAF COc1cc(OC)c([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587806180 IOERUROIFCXKER-IPQOISQHSA-N 482.346 4.257 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587807501 XIIZXLKTDHFCCL-ZLOXQWCVSA-N 473.342 4.370 0 1 JIAF COc1cccc([C@@]2(c3ccnc(C)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1OC 962691456 CQBQBCGNLDMYSE-GBXCKJPGSA-N 490.453 4.456 0 1 JIAF CC(C)(C)OC(=O)N1CCC(F)([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)CC1 963151199 SETQMKOWPONTAN-HOCLYGCPSA-N 485.578 4.170 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(CC(F)F)CC1 1772641324 QZMOJBPVJPWVBQ-UHFFFAOYSA-N 466.410 4.464 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NCc1ccncc1)CC3 1772643165 DQMKENGIXDPHTM-HXUWFJFHSA-N 453.571 4.097 0 1 JIAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccc2c(c1)COC2(C)C 1857546469 ATNWYXHNFKFXHH-UHFFFAOYSA-N 483.572 4.277 0 1 JIAF Cc1ccc2c(N3CCN(C(=O)N(c4nccc5ccccc45)[C@@H]4CCCNC4)CC3)noc2c1 1857575370 XBYACMMWHFGWFW-OAQYLSRUSA-N 470.577 4.185 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2[C@@](C)(C3=C1[C@@H](O)OC3=O)[C@@H](O)C[C@H]1[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C 2356783852 MFPOTKKSTPNPKG-NDHFFXMHSA-N 460.611 4.130 0 1 JIAF COc1ccc(CNC[C@@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1 2356833198 IFEZRHYGEBJDIT-CWDLOFLHSA-N 459.638 4.129 0 1 JIAF CCCCNC(=O)[C@@H]1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1ccc2c(c1)OCO2 103049046 DCYLAUJIILFPGB-VWLOTQADSA-N 455.514 4.481 0 3 JIAF CCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc2c(C)cc(=O)oc2c1 2461821 ZPYBSVNZDHZUSB-NRFANRHFSA-N 451.519 4.424 0 1 JIAF CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cccc(-c3cccc(C(=N)N)c3)c2)CC1 3964183 PHDWMIRCMOIKBY-UHFFFAOYSA-N 497.599 4.404 0 1 JIAF O=C(c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 4199832 GPLHYXPUZDDDEK-OAGGEKHMSA-N 453.896 4.117 0 1 JIAF COc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cc1 4793323 OHEQSFKVGCQAPT-FTJBHMTQSA-N 453.542 4.414 0 1 JIAF CCCC[C@]1(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)CCCO1 13442255 GYNQANKDGGTNRK-RXFWQSSRSA-N 455.551 4.222 0 1 JIAF O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(S(=O)(=O)Cc2ccccc2)CCCC1 13488130 DSVLMYXBPWXISK-VWLOTQADSA-N 491.609 4.393 0 1 JIAF CNC(=O)Nc1cccc(CN2C(=O)[C@H](NC(=O)Nc3ccccc3)CCc3ccccc32)c1 13798700 YLKRGDVISIWCKG-JOCHJYFZSA-N 457.534 4.108 0 1 JIAF Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC2CCN(Cc3ccccc3)CC2)cc1C 33334501 IOSVYPREWBQPNZ-ITYLOYPMSA-N 457.574 4.448 0 1 JIAF C[C@@H]1C[C@]2(CCN1[C@@H]1CCCC[C@]1(O)c1cccc(F)c1)C(=O)NC[C@H]2c1ccc(F)cc1 38147509 FEJOUUANXZMYSD-ABVCCFLLSA-N 454.561 4.479 0 1 JIAF CC(=O)O[C@@H]1CO[C@@H](Oc2c(O)c(C)cc3c2[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O 49872471 PMGVYJKVBYDRRO-AKINWKJVSA-N 476.610 4.453 0 1 JIAF O=C(Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O)NCC1CC1 58592457 IBEMAWPWVKWRNT-UHFFFAOYSA-N 497.039 4.202 0 1 JIAF Nc1n[nH]c2cc(-c3ccc(C(=O)NCC(=O)O)cc3)nc(-c3ccc(Oc4ccccc4)cc3)c12 68249020 AEGOWBNVIYPMCI-UHFFFAOYSA-N 479.496 4.481 0 1 JIAF Cn1cnc2cc(Cl)c(CN(CC3CC3)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c1=O 72108432 AIDYUJCNNXYIMT-UHFFFAOYSA-N 487.991 4.329 0 1 JIAF COc1cc(OC)cc(N(CCCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 72317996 QASKXIUDKOKAPP-HXUWFJFHSA-N 497.603 4.421 0 1 JIAF C[C@H]1[C@H](c2ccccc2)NC(=O)N1S(=O)(=O)c1ccc(NC(=O)c2ccc(N)cc2)c(Cl)c1 73139256 CQKIDZAXPNZJGC-LHSJRXKWSA-N 484.965 4.018 0 1 JIAF O=C(OCCC1CCCCC1)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081519 HDPRAJOAIIXBJV-LJQANCHMSA-N 454.523 4.436 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OCC(=O)OCCCC)co2)cc1 82088039 YXJPVYAKUUCARO-SFHVURJKSA-N 474.554 4.306 0 1 JIAF COc1cc2nc(N3CCCN(C)CC3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129951 DUNTVQJNMIXITG-UHFFFAOYSA-N 475.515 4.420 0 1 JIAF Cc1c(Cc2ccc(=O)n(Cc3ccc(C(F)(F)F)cc3)n2)c2cc(F)ccc2n1CC(=O)O 95564079 FUFPMFOPDMEWAO-UHFFFAOYSA-N 473.426 4.388 0 1 JIAF CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c2ccccc12 96272679 FIHOSKQKWGIWEA-UHFFFAOYSA-N 474.507 4.330 0 1 JIAF COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@H](C2)N(C)CC[C@]314 100989956 GHRXFFIPNFMWLA-OAHAWELDSA-N 460.961 4.330 0 1 JIAF CC(=O)O[C@@H]1O[C@H]2[C@@H](NC(=O)OC(C)(C)C)[C@H]1CC2(OCc1ccccc1)OCc1ccccc1 105494418 KESHEDNZAORXJW-NAVOZUGXSA-N 483.561 4.318 0 1 JIAF CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(S(C)(=O)=O)c4)c3c2)CC1 169329649 QYXNLAVXVPDJSP-UHFFFAOYSA-N 478.540 4.021 0 1 JIAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 169694288 SYRBLOXWRQNHHG-WCTJUMCNSA-N 477.992 4.383 0 1 JIAF CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3COc4cc(Cl)cnc43)ccc2F)C1(F)F 169702891 KGAFYWZDTGMPJU-FOIQADDNSA-N 454.880 4.436 0 1 JIAF CC(=O)c1ccc(-n2c(O)cn(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)c2=O)cc1 169717596 UUPIHCWOKICUMQ-UHFFFAOYSA-N 460.273 4.082 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 202732883 DUECEVFEHFYWQB-KNQAVFIVSA-N 471.450 4.301 0 1 JIAF COc1ccc(-c2nc3c(Cl)ncnc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948188 KVRJVGXMFNIIOH-UHFFFAOYSA-N 494.758 4.245 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Cl)cc(C)c3[nH]2)cc1 586953288 RJUJSJJMRBJYMQ-SFHVURJKSA-N 479.002 4.377 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc2cc1OC 586957648 CSUQUSXAALCYNE-LPTQZCDUSA-N 469.563 4.053 0 1 JIAF Cc1nc2[nH]c(C[C@H]3CC(=O)Oc4cccc(Br)c43)nc2cc1Br 587004834 ZHAQIOGQZPPPIL-VIFPVBQESA-N 451.118 4.427 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(F)c(Br)c2[nH]1 587185211 ZJMAJIXFOVLERL-LLVKDONJSA-N 460.088 4.312 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(C[C@@H]2[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 587344894 OBYOUUQJAAAGSD-OMZIXAKPSA-N 497.519 4.359 0 1 JIAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1OCC(=O)O 587346187 HMTRFWTZCOXVJB-UKILVPOCSA-N 452.434 4.278 0 1 JIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(NC(=O)C[C@H]4Nc5ccccc5NC4=O)cc1)[C@@H](C2)C3=O 587442894 ZQDWKXJJDJMBAV-AZCYMXHYSA-N 483.524 4.119 0 1 JIAF CCOc1ccc(-c2nn(C(=O)CNC(=O)c3cccc(F)c3)c(=O)c3ccccc23)cc1OCC 587672306 TXQKWLJYMBCCNJ-UHFFFAOYSA-N 489.503 4.070 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587702251 OSFGOXNSYPMWRV-YBTHPKLGSA-N 454.723 4.152 0 1 JIAF Cc1c(I)cnn1C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587739784 VVHOAOGOAJWQPZ-JDNHERCYSA-N 478.147 4.147 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@@]3(C2)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587839004 FLWRQRCDNOUPOF-QRQCRPRQSA-N 494.430 4.177 0 1 JIAF COc1c(Br)cncc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962921352 AZPMMNKNQPGHIO-VQTJNVASSA-N 471.307 4.039 0 1 JIAF COc1cc(Br)c(F)cc1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963135779 GEXBBSWZEXUNCU-DZGCQCFKSA-N 487.347 4.389 0 1 JIAF CC[C@@]1(C2=Cc3cc(OC)ccc3OC2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963152431 VGDBBWWAPHPMSA-HOYKHHGWSA-N 472.563 4.479 0 1 JIAF Cc1cc2oc(N)c([C@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c(=O)c2cc1C 963189944 WDEJUVZYCVRDQG-UGSOOPFHSA-N 466.843 4.353 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ccccc23)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199054 VSEPJAXGVMQAKB-GHTZIAJQSA-N 466.843 4.246 0 1 JIAF COc1cccc([C@@]2(c3cccc(CN4CCC4)c3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963226300 DRHNYKPKYUJYCT-MFMCTBQISA-N 479.580 4.340 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2csc(CO)c2)c1 1772641796 XZGNXOKEEUTLQT-MRXNPFEDSA-N 479.480 4.024 0 1 JIAF O=C(c1cocn1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857556657 ZEUIPUGGKFTANB-FQEVSTJZSA-N 457.452 4.179 0 1 JIAF CC[C@@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1 1857565926 NMAOWMCEKUKANB-OAHLLOKOSA-N 467.942 4.136 0 1 JIAF CCOC(=O)c1c[nH]c2ccc(-c3ccc(OC)c(OC)c3)cc2c1=NCCCn1ccnc1 1857567307 QXGMWQDWDIGCJG-UHFFFAOYSA-N 460.534 4.216 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)[C@H](O)C[C@@H]1[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@@H]3C[C@H]12 2356373858 JIOMVOSJPWJUQT-VKNWJKPMSA-N 473.698 4.249 0 1 JIAF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O 2356429303 QUGMJAYSRDUJID-QTMRUEEGSA-N 458.683 4.469 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)NCc1ccccc1 2356626147 MCNIGQYLARGJDO-GRCGSACOSA-N 491.657 4.327 0 1 JIAF CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 2356695283 ATWQWAIJXVJUND-JEFLQWLASA-N 488.709 4.264 0 1 JIAF CN(CCc1ccccc1)[C@H](c1ccnc2ccccc12)c1nnnn1-c1ccc2c(c1)OCCO2 95567699 DILGMUQDUZOEKW-HHHXNRCGSA-N 478.556 4.246 0 3 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 4208204 QFHTZAMNBSAMAX-WPFOTENUSA-N 453.970 4.292 0 1 JIAF CC(C)[C@@H](c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 13761717 VDVDBLXUHMXJMB-QFIPXVFZSA-N 485.606 4.327 0 1 JIAF COc1ccccc1N1CCN(CCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1 13761788 FWSZQMLRAZLIOL-UHFFFAOYSA-N 497.595 4.329 0 1 JIAF O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1 13782631 GFZZPPRJKLLBCP-UHFFFAOYSA-N 467.544 4.189 0 1 JIAF O=C(Oc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 13832124 CLDQREFKVRQNCU-LJQANCHMSA-N 476.404 4.344 0 1 JIAF Nc1nc(NCc2cccc(CNS(=O)(=O)c3cccc4ccccc34)c2)nc2ccccc12 34801990 BROYSXPFKABMKX-UHFFFAOYSA-N 469.570 4.456 0 1 JIAF CC(C)c1cccc(-c2[nH]c(Cc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1 40405446 VSOCRDFPGLHKNV-UHFFFAOYSA-N 484.585 4.444 0 1 JIAF COc1c(N2CC[C@H](C(C)(C)NC3CC3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71330241 NUDHXUOUICHWCB-LBPRGKRZSA-N 472.586 4.156 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2c(F)cccc2Cl)cc1 72175886 XEYIMLQAXDYZSP-KRWDZBQOSA-N 462.934 4.479 0 1 JIAF C[C@@H](CCN1CCOCC1)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72182031 KHUVOBJSURPDFU-GUYCJALGSA-N 465.438 4.006 0 1 JIAF CN1CCN(CCC(=O)O[C@@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 73200192 HGMILZORXNSQKF-RJQACXNGSA-N 475.677 4.217 0 1 JIAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 82181145 NOWFIZUACRGBIN-WPFOTENUSA-N 470.610 4.149 0 1 JIAF COc1c(O)cc2c3c1O[C@@]1(C)c4oc5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]341 89464890 CABDZSOTHBJAFC-OZBXUNDUSA-N 459.542 4.020 0 1 JIAF Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)c(OCC(F)(F)F)n1 95575973 CHMOOBNEQKUVCY-UHFFFAOYSA-N 494.829 4.399 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CCN(CC2CC2)CC1 95666083 CKQKWKSJYPASDF-QFIPXVFZSA-N 493.608 4.106 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95710116 UNHBRFZZYMPZGF-WOVHNISZSA-N 459.590 4.101 0 1 JIAF O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1Cc2ccncc2C1 96283105 WRFMEEJVVCIJLV-UHFFFAOYSA-N 461.465 4.159 0 1 JIAF Cn1ncc(Br)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)cc2)sc1Cl 116444489 XAUYMGVPBNHLHD-LBPRGKRZSA-N 471.783 4.003 0 1 JIAF C[C@H](NC(=O)C(F)(F)F)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709622 DMOSGXWFTSNJEB-SUMWQHHRSA-N 459.415 4.123 0 1 JIAF C[C@@H]1COCCN1c1cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc2c1 204990872 MDINHUDZVSNDEL-MRXNPFEDSA-N 457.563 4.054 0 1 JIAF C[C@@H](c1ccc(F)cc1)n1nc(-c2ccc(F)cc2)c2c1CCN(C(=O)N1CCOCC1)C2 207762727 LGGYNYOUXDCXCT-KRWDZBQOSA-N 452.505 4.248 0 1 JIAF CCOc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1 213929356 QSDSOTZIODPCOC-UHFFFAOYSA-N 469.585 4.246 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299875711 DJKFPTVNMSQCOL-LUBSMZHTSA-N 459.949 4.057 0 1 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)c3ccco3)C2)c1 299879973 LNTAWKMFIANKDA-XKASOXSWSA-N 480.605 4.275 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(C(=O)N(C)C)ccc5[nH]4)[nH]c23)cc1 586952698 GAPNVYSADPDQLE-UHFFFAOYSA-N 489.557 4.222 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4nc(Cl)cnc4Br)[nH]c3c2)cc1 587005190 BKEKMJZPRRTSHG-UHFFFAOYSA-N 494.758 4.245 0 1 JIAF C[C@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344878 OBRZAGDHJZJCCK-XTEPFMGCSA-N 491.515 4.043 0 1 JIAF CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@]12C 587555531 PJHIORNODZHHGJ-MJHNLIBRSA-N 491.588 4.367 0 1 JIAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3)c(CCN3CCN(c4ccccn4)CC3)c2c1 587649291 GTQVBGDLEQLJEC-UHFFFAOYSA-N 478.593 4.137 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587677127 GVWOPWKHTGVMHG-GIGQVBGESA-N 468.164 4.413 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(c3ccccc3C[C@@H]1N=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636307 VZOIXPJPAFVCRX-WATLYSKOSA-N 450.491 4.070 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1cccc(N2CCNC2=O)c1 963904773 SEFPFBXRKKIRPG-ZBLYBZFDSA-N 479.577 4.425 0 1 JIAF COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC(F)(F)F 1857603491 TYXNXDGXXLIIGR-UHFFFAOYSA-N 476.333 4.368 0 1 JIAF O=C(N=c1[nH][nH]c2cc(-c3cccc(NS(=O)(=O)Cc4cccc(F)c4)c3)ccc12)C1CC1 1857621228 MXOVNNMQDFPQKY-UHFFFAOYSA-N 464.522 4.081 0 1 JIAF CC[C@@H]1C(=O)C[C@@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C 2356338192 PLZPNDBFLGCZTJ-HNFSNYLXSA-N 476.610 4.249 0 1 JIAF CC(=O)[C@@H]1CC[C@@]2(O)[C@]3(O)CC[C@H]4C=C(O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 2356418642 QMQFACNPAACIRS-ODAXEXLNSA-N 468.590 4.351 0 1 JIAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](O)[C@H](C)[C@@H](C)[C@H]2OC(C)=O 2356441989 KLLXSJCDMUHQDV-JHERZNHSSA-N 476.522 4.026 0 1 JIAF CC=C1[C@H]2C=C(C)C[C@@]1(N[C@@H]1OCC3=C4CC(C)(C)C[C@@H]4[C@H](C)[C@H](O)C[C@]31O)c1ccc(O)nc1C2 2356722891 SJYVGYLWIJIYHJ-QALUGITGSA-N 492.660 4.262 0 1 JIAF CC(C)(C)OC(=O)NCC=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2356865189 WJRGAYXKQIGOSQ-QFIPXVFZSA-N 466.534 4.449 0 1 JIAF CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(C)cc1 61923110 RFEDPZPZNUDLEL-ZNZIZOMTSA-N 490.604 4.399 0 3 JIAF CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C 61959813 LKJRMRKJBGSGKG-OKFYXZINSA-N 499.361 4.228 0 3 JIAF CCOc1ccc(N2C(SCC(=O)NCc3ccco3)=NN/C2=C2\C=Nc3ccccc32)cc1 103866797 LJRHMCBDVGJEIC-FLFQWRMESA-N 473.558 4.493 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 770368 JDMWORKAIMWRIR-GIFXNVAJSA-N 481.955 4.487 0 1 JIAF COc1cc(Br)c(-c2onc(C(C)(C)C)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OC 775541 VAJYRCCXPCNHRA-GJZGRUSLSA-N 481.387 4.452 0 1 JIAF COC(=O)/C=C/C(=O)Nc1cc(Cl)c(Cl)cc1CC(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1 6010180 MGGNZLVJNLLKFH-FUCIWNSQSA-N 496.435 4.069 0 1 JIAF COc1c2c(c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c13)O[C@H](C(C)(C)O)[C@@H]2O 13376309 PIVLHMBRCYLGSY-KCWPFWIISA-N 472.493 4.265 0 1 JIAF biogenic CCCCCC[C@H](O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 13779836 IZHJRKJUNADDBG-CMOCDZPBSA-N 485.710 4.293 0 1 JIAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@H](NC(=O)Nc3ccccc3)COc3ccccc32)c1 13798962 GOTMYVSCCFKKAP-JOCHJYFZSA-N 487.560 4.332 0 1 JIAF COc1cc(/C=C/NC(=O)[C@@H]2CCCN2C)c(Br)c(Br)c1Br 14417727 GBMTWUQCIKSBFB-PORFMDCZSA-N 497.025 4.164 0 1 JIAF CN(C[C@H](CCN1CC(N2CCOCC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 22930535 IVTHAPWFCZUPEF-NRFANRHFSA-N 476.448 4.256 0 1 JIAF CC(=O)c1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1 26173493 XSBRNOXAUJFSRN-UHFFFAOYSA-N 461.451 4.250 0 1 JIAF C[C@H]1CN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CCN1c1nsc2ccccc12 27199898 GSTHIQFQEPJTJH-IBGZPJMESA-N 454.640 4.296 0 1 JIAF COc1ccccc1-c1nc(SC[C@H]2C[C@@](C)(O)CC(=O)O2)[nH]c1-c1ccccc1OC 27437782 SOXLDCFQIHVNJS-OYLFLEFRSA-N 454.548 4.310 0 1 JIAF CCCCNC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@H]1c1ccc(OC)cc1 27736882 LCMWXUDAUUSJAA-GOTSBHOMSA-N 489.613 4.471 0 1 JIAF O=C(CN1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2)C1=O)Nc1ccccc1 29062000 FAUSTANOHBODCD-UHFFFAOYSA-N 497.555 4.448 0 1 JIAF O=C(O)[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc1)NC2=O 40891544 HZAHYVUKQWSJHG-LYHRCORUSA-N 456.420 4.485 0 1 JIAF Nc1nccc(-c2ccc3nc([C@H]4COc5ccc(C(=O)NCCc6ccccc6)cc5C4)[nH]c3c2)n1 49048858 BUEXWESZVKFREU-JOCHJYFZSA-N 490.567 4.293 0 1 JIAF CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)c4cc(C)on4)c3)nc2c2c1ncn2C 66251605 LKTZHFSCSYUAPA-ZDUSSCGKSA-N 461.551 4.464 0 1 JIAF O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(N2CCCC2=O)CC1 95555149 QASPWYUUCGVAQD-UHFFFAOYSA-N 480.874 4.494 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CC2)CC1 95665742 JPPSBCUJIYQEDT-RUZDIDTESA-N 491.607 4.145 0 1 JIAF CCOc1ccccc1N1C(=O)c2ccccc2N/C1=C\N1CCN(C(=O)c2ccco2)CC1 102864183 XLMUMKKTWLWVNJ-HKOYGPOVSA-N 458.518 4.008 0 1 JIAF Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3cnn(C)c3)n2)cc1 103264885 GEKJZXGMOYHFGP-UHFFFAOYSA-N 497.603 4.322 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3OC)CCC1)NCC2 114980485 WTZBNPYJZRUWAJ-DEOSSOPVSA-N 493.069 4.366 0 1 JIAF COCC1CCN(c2nc(N(C)[C@H]3CCN(C)C3)nc3scc(-c4ccccc4)c23)CC1 146544458 RNUDRTAVNLAOSQ-FQEVSTJZSA-N 451.640 4.361 0 1 JIAF CCOc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc1N1CCOCC1 221186428 FIBBLTZIKGZERU-UHFFFAOYSA-N 454.918 4.071 0 1 JIAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2c(I)cnc(Cl)c2[nH]1 586973503 OWYDWVCDHBIPDY-CYBMUJFWSA-N 486.766 4.327 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2c1 587059651 SMUXDAOHRPJGGT-KRWDZBQOSA-N 456.955 4.268 0 1 JIAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 587258984 CAQSIFMHWVMFCN-ZDUSSCGKSA-N 453.287 4.310 0 1 JIAF Cc1cc2c(cc1Br)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587681571 QGQZDVQVIXUQHI-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC2)N1 587743290 OEOZOFNOZVMWDH-UWVKGYLDSA-N 471.367 4.240 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587762017 CMPAIOFXNTWKKM-LAJNKCICSA-N 458.331 4.493 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587762119 DJCVDQNLROJXIS-LRTDBIEQSA-N 474.330 4.231 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587766635 OOVXXLMGDUVISA-IVZQSRNASA-N 476.390 4.490 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1CC(C(=O)O)C[C@H]2CN(C(=O)OC(C)(C)C)C1 587775723 UETBPZRJOGYOQK-SDPDFLLUSA-N 497.405 4.295 0 1 JIAF CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)[C@@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962668374 OCJXYOFKEOVOLX-QRKAHDCESA-N 458.558 4.286 0 1 JIAF Nc1cccc(Br)c1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962921628 CACHVPHLBXXYJU-PZJWPPBQSA-N 455.308 4.218 0 1 JIAF Cc1cc2c(cc1[C@@H]1c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C)OCO2 963074837 PVDGLCPYROZQCT-ZYLNGJIFSA-N 494.544 4.292 0 1 JIAF O=C(O)c1cccc2c1CCN[C@@]2(Cn1nnc(Cc2c(Cl)cccc2Cl)n1)c1ccccc1 963125121 RTPLLLARUQCXRW-VWLOTQADSA-N 494.382 4.358 0 1 JIAF CN[C@H](C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)c2cc3ccccc3[nH]2)n1 1772571334 PMURSMOAXIMMHU-MRXNPFEDSA-N 481.560 4.293 0 1 JIAF N=C(N)c1ccc(-c2cc(CC(=O)NCCc3ccccc3)c(-c3ccc(C(=N)N)cc3)o2)cc1 1772647514 QCTJAUWSMFZVOX-UHFFFAOYSA-N 465.557 4.083 0 1 JIAF COc1cc(-c2cncc(-c3ccc(N4C[C@H](C)N(C)[C@H](C)C4)cc3)c2C)cc(OC)c1C(N)=O 1857584079 XCQPASNBVLQPAI-HDICACEKSA-N 474.605 4.369 0 1 JIAF CCCc1cc(C)nc(O)c1CNC(=O)c1cc(NC2CCNCC2)cc2c1cnn2C(C)C 1857588940 JOSJXPDJSZKUDO-UHFFFAOYSA-N 464.614 4.073 0 1 JIAF CCN(CC)C(=O)n1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)cc2)c2c(N)ncnc21 1857617432 YTAIZCWIWYPUBT-UHFFFAOYSA-N 490.568 4.342 0 1 JIAF CC(C)[C@H](CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)O 2356579886 HEGAQIZAKRFNGS-BKXNMCQISA-N 494.713 4.226 0 1 JIAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]2(C)[C@H]1OC(C)=O)C(C)(C)O3 2356616315 WDSYWOBYNHCLFJ-TVDHGRLFSA-N 484.589 4.479 0 1 JIAF CCCC[C@@H](CC1=CCN=C1)[C@@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O 2356858829 TWXIYPJOVRXZPY-SQJMNOBHSA-N 458.599 4.151 0 1 JIAF O=C(O)C[C@@H]1Nc2cc(/C=C/CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O 1539196 ULFCJKOYMHZEGE-SDFSIIPZSA-N 461.606 4.320 0 1 JIAF CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CC(C)(C)CCN2)c2ccccc21 3952732 JNKWTCHATBWSQL-QPPBQGQZSA-N 461.610 4.467 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4044094 MBTBGVOJTAOSCO-XCZPVHLTSA-N 484.600 4.126 0 1 JIAF CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(CN3CCOCC3)cs2)[C@H]2C(=O)CCCC2=N1 13572886 LNMOEQURKHRSNS-RPBOFIJWSA-N 463.603 4.400 0 1 JIAF COc1cc(Cl)c(C)cc1NC(=O)[C@H](OC(=O)CNC(=O)c1ccccc1)c1ccccc1 13831764 CNJWKNIDUKKFMI-HSZRJFAPSA-N 466.921 4.310 0 1 JIAF O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCN1CCN(c2cccc(Cl)c2)CC1 13839379 NNWJWMQRYGBQGY-UHFFFAOYSA-N 489.019 4.408 0 1 JIAF COc1ccc(CCN2CC(=O)N3[C@@H](c4ccccc4OC)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 15954427 WAYXGENWNRRNBU-IRPSRAIASA-N 495.579 4.113 0 1 JIAF biogenic CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccc(I)cc1 26963060 MVKNKRHQRFFXNT-PQMNFKMDSA-N 455.292 4.493 0 1 JIAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2Cl)C1 27524806 KIXULFKHMUFDSI-LBPRGKRZSA-N 479.886 4.195 0 1 JIAF COc1cc(-c2oc3c([C@H](C)c4cc(OC)c(O)c(OC)c4)c(O)cc(O)c3c(=O)c2O)ccc1O 35922755 DJVHGMLIVSMUHN-LLVKDONJSA-N 496.468 4.166 0 1 JIAF biogenic CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccc(CO)o2)nc(-c2ccncc2)n1 39960785 HJRMWQCCUBHPAX-FBLLAGFSSA-N 475.637 4.495 0 1 JIAF biogenic Cc1cccc(NC(=O)CCCc2[nH]c3ccccc3c2C2=C(Br)C(=O)NC2=O)c1 40404421 UWURYOUPSOKTCV-UHFFFAOYSA-N 466.335 4.200 0 1 JIAF O=C1C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cccc(Cl)c21 45388673 LJQHHHMSBYEMSB-UHFFFAOYSA-N 474.870 4.216 0 1 JIAF CCCCCC[P@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC 58562254 WJSIFYRATWZJQR-NZQKXSOJSA-N 477.586 4.454 0 1 JIAF Cc1nc2nc(C(=O)NC3CCN(C(C)C)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58574986 ORIQRARKZNLBOY-UHFFFAOYSA-N 475.424 4.073 0 1 JIAF COC[C@H](C)Oc1cc(Oc2cccc(N(C)C)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71332751 HJUNGMOWPIALNY-INIZCTEOSA-N 465.506 4.304 0 1 JIAF CC(C)(C)c1ccc([C@@H](O)CNc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)cc1 73223010 OLYYIVZHAOALHJ-NSOVKSMOSA-N 478.633 4.193 0 1 JIAF Nc1ccccc1CNC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081193 VDESIUDEZTXUCG-KRWDZBQOSA-N 454.983 4.214 0 1 JIAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NC3CCCCC3)c3cc(OC)c(OC)cc3n2)C1 82136407 KAUUYAPSUNSTAX-SFHVURJKSA-N 469.630 4.476 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@@H](N1CCC1)CC2 88261182 WUVOFOHULVJFGW-UIOOFZCWSA-N 489.081 4.395 0 1 JIAF CN(C)[C@H]1CCc2c(c3cc(F)ccc3n2S(=O)(=O)c2ccccc2Br)C1 95550236 MJQFUPOXSCIJJC-AWEZNQCLSA-N 451.361 4.199 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95686914 TVFIPTUYDRXCGZ-SWYRRKHMSA-N 496.652 4.224 0 1 JIAF COCCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100941894 ATFDDXWUSRKCHJ-PGCGBBBBSA-N 454.567 4.068 0 1 JIAF CC(=O)N1[C@H]2C=C(CN3CCC(NC(=O)Nc4cccc(OC(C)C)c4)CC3)C[C@H]1CCC2 101134078 BGASECYWIDYDAE-DNQXCXABSA-N 454.615 4.159 0 1 JIAF Cc1[nH]c2ccc(N3CCOCC3)cc2c1[C@@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1 116320323 GCCSTFYPDFBYJY-OXHGWOFKSA-N 474.605 4.211 0 1 JIAF CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ncccc4Cl)cc3)cc2)CC1 147889005 UGCFKPPYWIWBCC-UHFFFAOYSA-N 499.036 4.369 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(Cc2ccccc2)CC[C@@]314 169327169 DAPVKCQHHYNRTJ-GSDPDGKRSA-N 450.538 4.363 0 1 JIAF O=C([C@H]1CCCO1)N1CCN(Cc2ccc(-c3nc4ccnc(O)c4cc3-c3ccccc3)cc2)CC1 261111406 ICIQNODGEHCZDO-HHHXNRCGSA-N 494.595 4.493 0 1 JIAF C[C@H](OC(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CC(Br)=NO1)c1ccc2ccccc2c1 299836254 MZTUFMTZBFIKDQ-ZOCIIQOWSA-N 474.355 4.115 0 1 JIAF Cc1n[nH]c2ccc(CN3C(=O)N[C@H](CCc4ccccc4)[C@H](O)[C@H]3Cc3ccccc3)cc12 299847604 JALUYHXLIZTRMT-PFBJBMPXSA-N 454.574 4.370 0 1 JIAF O=S(=O)(c1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1)C(F)(F)F 587018479 DDLIAYANXMZRPG-UHFFFAOYSA-N 481.477 4.342 0 1 JIAF CCS(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587167235 IULQCHPEAOEKLG-UHFFFAOYSA-N 465.553 4.025 0 1 JIAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587258531 MMYVRBCGFMCZSM-KRWDZBQOSA-N 476.480 4.428 0 1 JIAF Cc1c(I)cnn1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337279 NSUOLXVBQJFXEE-CTNGQTDRSA-N 492.288 4.459 0 1 JIAF COc1cc2c3c(c1)O[C@](COc1cccc(Cl)c1)(CP(=O)(OC)OC)[C@@H](C2)C3=O 587448005 GYTSVMAXJDXKGT-LAUBAEHRSA-N 452.827 4.400 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587578520 APMMZWMSQAKJAH-DHLKQENFSA-N 456.454 4.376 0 1 JIAF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605552 AZWAHSVHHRFRJG-RBJSKKJNSA-N 482.444 4.267 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(-c3cc(O)nc(O)n3)c(=O)c3ccccc23)c(O)c1 587660457 GUAPTOAWERPQQX-UHFFFAOYSA-N 475.549 4.366 0 1 JIAF CCCN1C(=O)[C@](O)(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587770356 PYOIYIRDFTVLTI-SBQFXOPASA-N 461.375 4.372 0 1 JIAF CCOC(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587798820 ZLQHUSAZBKZCPL-QKVFXAPYSA-N 452.320 4.162 0 1 JIAF O=c1c2ccc(C(F)(F)F)nc2ncn1Cc1cc(-c2ccc(Br)cc2)no1 653848297 KSONHEYWMCRCGR-UHFFFAOYSA-N 451.202 4.276 0 1 JIAF CCOC(=O)[C@]1(c2cc(Br)ccc2OC)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962631092 QGSBFFGQRUBBHZ-QKFKETGDSA-N 478.383 4.158 0 1 JIAF CC(C)(C)OC(=O)NCC1([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)CCCC1 962675497 XBPZHRJOXMZOQB-FNZWTVRRSA-N 453.583 4.460 0 1 JIAF COC(=O)C[C@H]1C(=O)N(Cc2ccc(C)o2)C=C[C@]12c1ccsc1CCN2Cc1ccco1 962702823 HDHQWWXLXRVUPB-OFVILXPXSA-N 466.559 4.232 0 1 JIAF CCOC(=O)c1[nH]c2ccc(F)cc2c1[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977927 PRVYVIXETJLBRQ-KBXCAEBGSA-N 452.816 4.104 0 1 JIAF O=C1C[C@H](c2cc(F)ccc2F)[C@H](n2cncn2)[C@]2(C1)c1ccc(F)cc1C[C@H]1CCCN12 963119018 YNSDUFWAAORUJF-YNGFEMSNSA-N 452.480 4.299 0 1 JIAF CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3ccc(OC(F)(F)F)cc3)c2C2CC2)C1 1772571735 ZSEJLUPUJVAYRD-UHFFFAOYSA-N 464.488 4.354 0 1 JIAF CC(=O)NCCOc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O 1772580170 JLJGYMSQRBZUAH-UHFFFAOYSA-N 474.439 4.428 0 1 JIAF CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(Cl)c1 1772622574 JXKJVRGHQGOSMU-UHFFFAOYSA-N 490.999 4.090 0 1 JIAF Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3cc(Cl)c(Cl)cc32)cc1 1857579245 WBJVWZLOBLLSNB-FBHDLOMBSA-N 499.329 4.368 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)cc1 1857635083 VKOFOXNLTIKFHE-KRWDZBQOSA-N 494.042 4.198 0 1 JIAF O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ncon4)cn23)CC1 1857768451 MTFYADVOIDCHIY-UHFFFAOYSA-N 499.962 4.058 0 1 JIAF Cc1ccc(N[C@@H]2CCN([C@H]3C(F)=Cc4c5n(cc(C(=O)O)c4=O)-c4ccccc4O[C@H]53)C2)cc1 1911586262 JRVBFWOYCLPNRL-IEFSCDDCSA-N 473.504 4.157 0 1 JIAF C[C@]1(O)CCN(Cc2ccc3c(c2)OCO3)[C@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356514863 OTFPWECXZRCFSE-OBDYRVMHSA-N 462.521 4.051 0 1 JIAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(F)c(F)c2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356679064 DWQFHNFCQHTURR-CQIJRDABSA-N 493.476 4.131 0 1 JIAF COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)C(C)C)c1 2627979 IQXVGAVIKXZORJ-QFIPXVFZSA-N 499.589 4.238 0 3 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)c1ccccc1CCc1ccccc1 61897946 AXRMKDVNXONECE-AREMUKBSSA-N 497.016 4.235 0 3 JIAF CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccccc2)C1=O 95600335 UBBUPVFVYXGLFQ-LXFBAYGMSA-N 484.637 4.366 0 3 JIAF CCOC(=O)c1cccc([C@H]2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1 3944278 FSSLOFIETJPRRA-HSZRJFAPSA-N 453.516 4.392 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4080581 LHQKHWBXFCNOLT-ISKFKSNPSA-N 472.992 4.239 0 1 JIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)cc1 16031309 LFQRWJOYARGBRD-ATIYNZHBSA-N 481.508 4.431 0 1 JIAF biogenic COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NCc3cccs3)c2=O)cc1 25424057 ALSJIPURKVRWFC-SJORKVTESA-N 450.564 4.182 0 1 JIAF biogenic COc1cc2nc3c(c(N)c2cc1OC)CC[C@@H](CNC(=O)c1ccc(C(F)(F)F)cc1)C3 27526386 FTEVEABUGCVYPW-CYBMUJFWSA-N 459.468 4.388 0 1 JIAF O=C([C@@H](O)c1ccc(Cl)cc1)N1CCN(c2ccccc2CNCCc2cccs2)CC1 28387003 PNZCHQDVWFMHPK-DEOSSOPVSA-N 470.038 4.116 0 1 JIAF CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 36221399 RPOLGBPKNUMVDY-FQYQUSJJSA-N 455.602 4.493 0 1 JIAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2 40938829 WQPHROPLMJSADO-KRWDZBQOSA-N 457.496 4.475 0 1 JIAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCCn1cc(CCCCCc2c[nH]c(N)n2)nn1 66066316 KHHFFHRLNCSAHN-BVYCBKJFSA-N 459.639 4.116 0 1 JIAF C[C@]12CC[C@H](SCCOCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 71329827 INSNYGRUXXHAMP-JDCBOAFFSA-N 478.695 4.354 0 1 JIAF CC(=O)NCCn1c(-c2ccc(C)o2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189728 CAJPLIDHDABULA-UHFFFAOYSA-N 473.364 4.492 0 1 JIAF C=CC(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1 84714638 IONMHWXODSQZPT-UHFFFAOYSA-N 462.897 4.305 0 1 JIAF Cc1c(C(N)=O)sc2c1C(=O)N(Cc1ccccc1)C1=NN=C(c3ccc(Cl)cc3)CN12 84727698 PCMMOFLSELELJC-UHFFFAOYSA-N 463.950 4.045 0 1 JIAF COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1 95675323 LTCMWRCKDZHFDM-KKUQBAQOSA-N 489.572 4.421 0 1 JIAF COc1ccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@H](c4ccc(/C=C/c5ccccc5)cc4)[C@@H]3C2)cc1 95871490 NUNOLATUTKCNJB-QQMIKRNCSA-N 483.568 4.069 0 1 JIAF CCOC(=O)C1CCN(C(=O)C(C)(C)NC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 149201232 DKGBYQUJSJTCRA-UHFFFAOYSA-N 453.539 4.181 0 1 JIAF CCn1nc(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cc1C 168475455 MOEVSZLXVRJHOO-CIAFKFPVSA-N 497.437 4.100 0 1 JIAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc([S@@](C)=O)cc2)c1 169311643 JHIZRRMRTGHHKD-GDLZYMKVSA-N 462.980 4.155 0 1 JIAF CCc1nn(Cc2ccc(S(=O)(=O)Nc3ccc(Cl)c(F)c3)cc2)c(CC)c1CC(=O)O 169704032 NQAYORZUROKYDA-UHFFFAOYSA-N 479.961 4.277 0 1 JIAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CCN2CCCC2)CC1 219738505 AESKEMGHXXMKDS-UHFFFAOYSA-N 481.595 4.243 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586962557 YAEXXQMXSNPQFN-LEOXJPRUSA-N 467.591 4.363 0 1 JIAF Oc1ncnc2[nH]c(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)nc12 587121029 OJAVTMPCUKBGAN-UHFFFAOYSA-N 476.216 4.217 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587230948 KHMSMWYWUJUNDV-UXHICEINSA-N 475.549 4.325 0 1 JIAF COCOc1cccc([C@]2(c3ccccc3OCOC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587443332 OPYPIJDCSMEIGW-AJTFRIOCSA-N 462.498 4.352 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517886 WSIKLRGZTLBGKB-WXVAWEFUSA-N 463.530 4.101 0 1 JIAF COC(=O)C[C@@]1(Cc2cc(F)c(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553911 BUJQZBLGABMNBV-XUZZJYLKSA-N 458.388 4.316 0 1 JIAF O=C(c1cc(Br)ccc1O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653363 GHJWNTMWZLHAND-UHFFFAOYSA-N 457.230 4.498 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587680409 GWYDUTJVQKWSSO-CVJBHZAOSA-N 470.136 4.089 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)c(S(N)(=O)=O)c2)(C2CC2)N1 587840642 MCNVXRWFLZXIGD-APBUJDDRSA-N 473.795 4.077 0 1 JIAF O=Cc1nc2ccccc2cc1[C@]1(c2ccco2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962622686 AYOPRBMGAXNWTL-HYBUGGRVSA-N 482.414 4.430 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@](Cn3ncc(Cl)c(Cl)c3=O)(c3ccc(Cl)cc3)c3cccc1c32 963031235 TXMICGMYELCZND-JCQPUDPBSA-N 489.790 4.201 0 1 JIAF COc1cccc2cc3c(nc12)[C@@]1(CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)c1ccc(F)cc1)NCC3 963046807 LCJYLIFBPUPAKB-PIKZIKFNSA-N 491.563 4.473 0 1 JIAF Cc1nc([C@@H](C)Nc2ncc(F)c(N3C(=O)OC[C@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1 1772621833 HLHUIGPXIQCWLI-HSMVNMDESA-N 461.881 4.112 0 1 JIAF CCOc1ccc(NC(=O)Cn2cnc3c(cc(-c4ccccc4)n3-c3ccncc3)c2=O)cc1 1857654195 LHWJUYZBFDEOJN-UHFFFAOYSA-N 465.513 4.287 0 1 JIAF CCN1CCN(Cc2ccc(=Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)[nH]n2)CC1 1857763498 YMOIBDPPXWKGFR-UHFFFAOYSA-N 488.615 4.220 0 1 JIAF Cn1cc(-c2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CC(N)=O)c3F)c2)cn1 1857768407 ADFPOQIHRRJDPF-UHFFFAOYSA-N 473.504 4.127 0 1 JIAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3cc(F)ccc3c(=O)n2-c2cc3ccccc3cc21 61921334 VTAWEMUCOCHKCJ-QHCPKHFHSA-N 451.457 4.411 0 3 JIAF COc1ccc(Cl)cc1C[C@@]1(C)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 61930468 DYUHSWNZHJDVKN-HSZRJFAPSA-N 462.999 4.412 0 3 JIAF CN(C(=O)C1=CC2=N[C@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1)c1ccc(OC(F)(F)F)cc1 104046118 MMGXVZHBQJXFOU-BBRMVZONSA-N 474.361 4.320 0 3 JIAF NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3ccccc3Cl)cc1-2 3991600 KLFBQTHVIQFXQB-UHFFFAOYSA-N 488.887 4.165 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4039946 LXUUZCUKMUVIPD-ISKFKSNPSA-N 472.992 4.239 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 4045493 NDGWMUKIASPHLG-CBQOVEMMSA-N 484.622 4.032 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cccc3ccccc23)C1 4076694 AVUKNJMQQQEVEO-XRODADMRSA-N 461.949 4.322 0 1 JIAF CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C(C)(C)C)C(=O)[C@H]24)cc1 4128025 NNWNHKGYQAUGQH-SYEUJWMLSA-N 493.648 4.147 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCCOC 4152877 GDGURQVKZIBMFZ-FPOVZHCZSA-N 479.346 4.231 0 1 JIAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc5ccccc5c4)CO[C@H]23)cc1 4235715 MNAVPIFMAKBUMW-ZYQDXHPFSA-N 496.585 4.025 0 1 JIAF biogenic CCOC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)C1 11977736 YGZAHIJJSIMQDV-NRFANRHFSA-N 485.588 4.111 0 1 JIAF Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1O 13446895 VFRCHHJVKQUREE-VWLOTQADSA-N 481.552 4.115 0 1 JIAF O=C(C1c2ccccc2Oc2ccccc21)N1CCN(C[C@H](O)COc2cccc3ncccc23)CC1 13652238 FWJPNVOQWGVWFU-NRFANRHFSA-N 495.579 4.057 0 1 JIAF Cc1cc(Cl)cc(CCCOc2ccc(Cl)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O 13824696 CIDBDXUSGKOYRA-MOPGFXCFSA-N 457.350 4.279 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 14294310 TVNLAWCTCXPKQY-HPWOVREUSA-N 489.697 4.469 0 1 JIAF O=c1nc(SCc2ccc(F)c(F)c2)n(CCc2ccccc2)cc1Cc1cncnc1 26572573 QYEBSARKILPDPH-UHFFFAOYSA-N 450.514 4.437 0 1 JIAF CN(C)c1ccc(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 27991949 BXMOASUHWDVRIC-NDEPHWFRSA-N 475.036 4.376 0 1 JIAF N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2F)c1=O)c1ccccc1 28476968 HYFHKEYEUYHQDQ-QHCPKHFHSA-N 467.903 4.357 0 1 JIAF O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CC2)CCCCC1)c1cc2ccccc2s1 28825158 BJFZOWDASYUVCS-QFIPXVFZSA-N 489.641 4.340 0 1 JIAF NCC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 28903034 PHYKCHVITBAQIF-UHFFFAOYSA-N 484.583 4.181 0 1 JIAF CCn1c2ccccc2c2cc(S(=O)(=O)NCc3cc(OC)c(OC)c(OC)c3)ccc21 35064591 ZGVWNCRZHBNBTE-UHFFFAOYSA-N 454.548 4.319 0 1 JIAF NC(=O)CN1CCC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1 40975095 YPIYIPYCTOJYAU-RUZDIDTESA-N 470.455 4.180 0 1 JIAF O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OCCF)CC1)c1ccccn1 52607253 AHQWOKUFGWQUMW-UHFFFAOYSA-N 454.590 4.165 0 1 JIAF CCCCCc1ccc(NC(=O)OC[C@H]2OC(=O)N[C@@H]2CN2CCN(c3ccccc3)CC2)cc1 72105323 GIHQZUHXJRUSRG-JWQCQUIFSA-N 480.609 4.267 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95868212 QXMKZAKCOIHKOR-LJKQEARRSA-N 497.611 4.294 0 1 JIAF CCCC(=O)N1CC2(C1)CN(Cc1ccc(Cl)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868832 LMMLNHRHNJIPEC-QFIPXVFZSA-N 467.997 4.259 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1ccccc1F)[C@@H](CO)N2 95877596 NLULXTRRVAWLHF-YBGOQADZSA-N 468.550 4.040 0 1 JIAF Cc1cc(C)n2nc(SCc3nnc(SCc4cc(=O)c5ccccc5o4)s3)nc2n1 96911314 LRPSTTNDUDMWBY-UHFFFAOYSA-N 468.589 4.284 0 1 JIAF COc1ccc(OC)c([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1 103176006 MENFVLXPWWLCMB-QFIPXVFZSA-N 471.966 4.360 0 1 JIAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148345686 PFNAXJGGZUYQGP-XIKOKIGWSA-N 493.417 4.050 0 1 JIAF NC(=O)c1nn(-c2cccc(F)c2)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2 149519047 MSSUUGGCIVFHKO-UHFFFAOYSA-N 461.884 4.177 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN4C[C@H](C)O[C@@H](C)C4)c3)oc2c1 168981904 IVGAHYCVLKVANO-GBESFXJTSA-N 476.577 4.233 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](CO)(Oc5ccccc5)C4)cc23)ccn1 200850638 ZJTLCBBHIFABMI-JIPXPUAJSA-N 456.546 4.416 0 1 JIAF CO[C@@H]1CCN(c2cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)cc2-c2n[nH]c(C)n2)C1 220781731 PXIWPFJOBHYPLN-HSZRJFAPSA-N 484.604 4.205 0 1 JIAF CN(Cc1cccnc1)Cc1ccc(N2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)nc1 230561350 ZHSWAHMYNFUYLP-UHFFFAOYSA-N 476.024 4.142 0 1 JIAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(NC5CCC5)c4c3)CC1)C2 261170183 SVJMQTWPWZNLBJ-UHFFFAOYSA-N 486.620 4.112 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 299887605 ZDPDPSCJSJGIMK-SNXQWYAQSA-N 487.549 4.119 0 1 JIAF CSc1cccc(N=c2[nH]c([C@H]3C=N[C@@H](CS(=O)(=O)c4ccccn4)S3)cs2)c1 473087013 JMZDXRGODKHIFL-IAGOWNOFSA-N 462.647 4.084 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cncc(Br)c3[nH]2)C[C@H]2CCCC[C@H]21 586960658 NPCSWRCZIRPTOG-XWIAVFTESA-N 461.385 4.415 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340993 XKPSGWQLLGYVHM-RSEQLOHWSA-N 464.449 4.431 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1ccc3c(c1)OCO3)([C@H](O)c1ccc3c(c1)OCO3)CC2=O 587491133 NFUXONBNBXJANC-SXOMAYOGSA-N 476.481 4.396 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(-c2cccc(F)c2)nn2cc[nH]c(=O)c12 587572639 SYJQRHVHKOHODY-CJFMBICVSA-N 469.428 4.237 0 1 JIAF CCOC(=O)C[C@]1([C@H]2CCN(C(=O)OC(C)(C)C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583018 PTMQHEQOWWRAHR-WFMHVWNISA-N 497.544 4.303 0 1 JIAF CN(C)/C=C1\CCN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584063 VQGVFXRSFNAGMR-KAUWBBPJSA-N 466.534 4.179 0 1 JIAF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605551 AZWAHSVHHRFRJG-CUBQBAPOSA-N 482.444 4.267 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587808488 QIKYPLNASRZFOV-ZLOXQWCVSA-N 496.373 4.345 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)N1 587842658 VRVWDVNPYMZQKD-RBHXEPJQSA-N 482.202 4.340 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(COc2ccccc2F)n1 587867738 DBJVKLIXSJNMOU-UHFFFAOYSA-N 461.375 4.033 0 1 JIAF CCOC(=O)c1nn(-c2ccc(OC)cc2)c(C)c1[C@@]1(C)NCCc2cnc3c(OC)cccc3c21 963053167 GWJZSHQTFGOVFI-MUUNZHRXSA-N 486.572 4.332 0 1 JIAF CCCOc1ccc([C@]2(CCC(=O)OCC)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963234320 UPSCXEVWXMKLDW-IGKIAQTJSA-N 462.546 4.209 0 1 JIAF C[C@]1(c2cc3c(s2)CCCC3)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963670262 YYCGVDSZXWYSRM-UXWDXCIHSA-N 490.625 4.004 0 1 JIAF CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)CCCCCCCCCCCNC1=O 1857609589 REVGYVPDCBBGLM-DPZBCOQUSA-N 493.733 4.364 0 1 JIAF O=S(=O)(NCc1ccccc1)c1cccc(N=c2ccc3nccc(-c4ccncc4)c3[nH]2)c1 1857753127 OCPQIXXNFHDULP-UHFFFAOYSA-N 467.554 4.336 0 1 JIAF COc1ccc(C(=O)N[C@@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CCCC4)[C@H](O)[C@@H]3[C@@H]2C)cc1 2356308489 WUFHEBZUWNPWDV-ZBLFWQPHSA-N 470.654 4.312 0 1 JIAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](O)[C@H]2C(=O)c1ccccc1 2356339549 PITCVLPDXPYIER-CVRXJBIPSA-N 492.524 4.333 0 1 JIAF COC(=O)[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@]1(C)C=CC=CC=CC=C(C)[C@@H]1O[C@@H](C)C(C)=C[C@@]1(C)O 2356498778 IQUZSSIAEVCETL-RPWKSOBKSA-N 458.595 4.463 0 1 JIAF OC[C@@H]1[C@H](O)C[C@H](NCC2CCCCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356595241 YOTAAWFLTAJULQ-WZYRSQIMSA-N 463.544 4.233 0 1 JIAF Cc1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1 2356811742 BQHXAWQXHJLDMA-QLBJFCOMSA-N 457.622 4.069 0 1 JIAF COc1ccc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)cc1OC 4409612 SRKOQYHTRVFFAF-VWLOTQADSA-N 478.545 4.445 0 3 JIAF Cc1cc2cc(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)c(O)nc2cc1C 8716788 HKEAGBXOSPBYHH-QFIPXVFZSA-N 450.587 4.230 0 3 JIAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)cc1 770102 PTPCADOWPTUUJW-AZGAKELHSA-N 458.562 4.142 0 1 JIAF COc1cccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc3c2)c1 3938429 YTFKYVRHCVUFIO-FQEVSTJZSA-N 450.564 4.378 0 1 JIAF NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F 13740062 WQOLAFVZLZRKGA-UHFFFAOYSA-N 463.407 4.112 0 1 JIAF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CO 13801648 UXNJXSWMWFYCEM-UHFFFAOYSA-N 469.972 4.169 0 1 JIAF O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(Br)cc2)CC1 13823486 LGLMUFXNPSGLCJ-UHFFFAOYSA-N 486.435 4.323 0 1 JIAF C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1 14971856 VJUQPOHHLBRDOA-CYFREDJKSA-N 489.632 4.236 0 1 JIAF O=C1NCCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26661609 HSNXEFAUYFXJAP-UPVQGACJSA-N 456.993 4.089 0 1 JIAF O=C(COc1ccc(C(=O)O)cc1)COc1ccc2c(c1)C(=O)N(CCCCc1ccccc1)C2=O 27189011 NHJACCXLGCPLQZ-UHFFFAOYSA-N 487.508 4.031 0 1 JIAF O=C(O)c1ccc(NC(=S)Nc2ccccc2NC(=S)Nc2ccc(C(=O)O)c(O)c2)cc1O 27724213 YSIYMISMXKNPQM-UHFFFAOYSA-N 498.542 4.112 0 1 JIAF CN1CCC(C2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1 28957248 IYZXLUOQXHFASQ-AREMUKBSSA-N 458.606 4.219 0 1 JIAF Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N(C)CCO)c34)cc2C)cn1 29129628 RHKOFLSVENLYDP-IBGZPJMESA-N 487.560 4.396 0 1 JIAF O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccc(F)cc1)C2 33972287 FBALRIQIAKQGQV-AREMUKBSSA-N 465.477 4.484 0 1 JIAF C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(C(F)(F)F)c4)CC3)cc2)CCN1 34850415 DNXDIZDCMLZGSW-IBGZPJMESA-N 474.571 4.145 0 1 JIAF CC(=O)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4[C@@](C(=O)O)(CC[C@]32C)[C@@H](O)C[C@@H](C)[C@@]4(C)O)[C@@]1(C)CC(=O)O 35835119 ODUGZVUJDQKEQS-NOHCGYPKSA-N 490.637 4.058 0 1 JIAF biogenic COc1cc(C2=NN(C(=O)COc3cccc4ccccc34)[C@@H]3CCC[C@H]23)c(C)cc1OCC(=O)O 40567187 AXFSDLFEXBSRTF-RBBKRZOGSA-N 488.540 4.414 0 1 JIAF COc1cccc2c1O[C@@H](c1ccc(OC3CCN(C4CCC4)CC3)cc1)[C@@H](C)S2(=O)=O 43018530 NCWCOECPJGISBA-MZNJEOGPSA-N 457.592 4.387 0 1 JIAF COc1ccc2c(c1)[C@@]1(CCC2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1 64527776 HURBEFKRLRSDKC-DEOSSOPVSA-N 453.612 4.249 0 1 JIAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(-c4ccccc4)cc3)n2)C1 82154114 ZILXWSKXGNMLSV-HSZRJFAPSA-N 469.589 4.138 0 1 JIAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82216600 QPCGQLDZHZKFQO-HDICACEKSA-N 470.614 4.380 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(=O)c2ccc(F)cc2)CC1 95868473 YJYNPEGCZMPXGV-RUZDIDTESA-N 491.607 4.259 0 1 JIAF CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)nc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 100094288 WRKQTFCCJAMNGR-KDURUIRLSA-N 457.586 4.158 0 1 JIAF Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C[C@@H]2C[C@H]1c1ccccc1 101930002 HLOGVJRVWAHNFV-WDOPAGCPSA-N 467.363 4.121 0 1 JIAF COc1ccc(-c2nc3c(OCCCNC(=O)C4CCCC4)c(Br)cnc3[nH]2)cc1 103248069 WTQDVZNJLFUQDW-UHFFFAOYSA-N 473.371 4.471 0 1 JIAF COCC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)c(F)c2)c1 114349557 GTTSANJRVQIGFM-QFIPXVFZSA-N 491.498 4.449 0 1 JIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)cc2)CC1 146246199 JDNXTENWAHFUDA-INIZCTEOSA-N 498.571 4.128 0 1 JIAF CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)CC1 147792328 PVDNGDSNHFALPO-UHFFFAOYSA-N 498.553 4.256 0 1 JIAF CCN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1 169311845 DSRKEHXDGGXWSO-ONEGZZNKSA-N 474.993 4.360 0 1 JIAF CC(C)(C)n1c(=O)n(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21 218810924 WBULURWMRZCXEQ-UHFFFAOYSA-N 475.014 4.044 0 1 JIAF COc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NC[C@]3(C)CCOC3)c2n1 224119773 BSRQXYTWQQWQDK-VWLOTQADSA-N 459.554 4.324 0 1 JIAF CC(C)[C@H](CC[C@@H](C)[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)[C@H](C)O 255227958 LRBORSRGSBLHKA-VXHFUORISA-N 478.714 4.196 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 299888077 ZVVFFYJLTRWMIG-SNIDIPQXSA-N 498.664 4.261 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(C(C)(C)C)c3[nH]2)C(C)C)cc1 586939315 UGUCXDHLMWNBOD-OAQYLSRUSA-N 456.612 4.172 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccnc(Br)c2[nH]1 587107497 KRTYRXGFACVTRJ-GFCCVEGCSA-N 475.290 4.265 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 587186893 YLJRGVOKMNNDMG-UHFFFAOYSA-N 497.090 4.031 0 1 JIAF O=C(c1csc(-c2ccc3c(c2)CCO3)n1)c1c(CO)oc2cc(Br)cnc12 587276222 NUMOANIHXBBPRY-UHFFFAOYSA-N 457.305 4.372 0 1 JIAF CCOC(=O)CCC[C@@]1(CC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352849 YKKCIWPOHRIANI-ZCYQVOJMSA-N 458.482 4.316 0 1 JIAF COCOc1ccc([C@@]2(c3cccc(OCOC)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587441351 DVOAPSPSHRCLJT-KCWPFWIISA-N 462.498 4.352 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1C(=O)c1c(N3CCNCC3)cccc12 587513198 IQQDSMGFAVAKEL-PMERELPUSA-N 464.565 4.428 0 1 JIAF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@@]21C 587560280 DUJBUJKRDBEPLD-KNACPSFJSA-N 463.578 4.184 0 1 JIAF Cc1ccc([C@]2(c3c(N)nc4n3CCC4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587585685 FVSKUOWXRWUYNT-CUNXSJBXSA-N 453.498 4.331 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(CO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598102 WGORDRUXQJOILB-FNZWTVRRSA-N 467.518 4.283 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587677130 GVWOPWKHTGVMHG-OVWNDWIMSA-N 468.164 4.413 0 1 JIAF Cc1nn(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1I 587732733 MKJXSOCNVVRAGH-XXFAHNHDSA-N 478.147 4.147 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587743674 OZASOXDROCQXGI-NPMABZOXSA-N 490.373 4.284 0 1 JIAF COc1ccc([C@@]2(c3c(N)nc4n3CCC4)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587775667 SZJUWTRHFNAEPQ-ZAMGYDSWSA-N 471.374 4.148 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587788290 VXLNUCUNKWPYBJ-QFIPXVFZSA-N 478.461 4.261 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587802244 QOIAUOFQUMFYDF-QKFKETGDSA-N 478.358 4.287 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cn2cc(Br)cc(C)c2n1 587866946 NHBFWKVLSFPNTC-UHFFFAOYSA-N 480.244 4.380 0 1 JIAF CCCC(=O)N1CCC2(CC1)c1c(F)ccc3c1C[C@@](C(=O)OCC)(C3)N2C(=O)OC(C)(C)C 962707938 LOCXYJOAGQYPOV-AREMUKBSSA-N 474.573 4.095 0 1 JIAF Cc1c(C(=O)O)oc2c1[C@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962711098 SCODHYPVRNLBIT-LHSJRXKWSA-N 455.404 4.259 0 1 JIAF CC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962959156 RWQAXUNSZQRTPT-RDPSFJRHSA-N 498.542 4.125 0 1 JIAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)O)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962963952 XQHFCEWNIPTKNJ-MHECFPHRSA-N 482.543 4.064 0 1 JIAF Cc1cc2c(cc1O)[C@]1(CC[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)N[C@H](C(=O)O)C2 963473773 TWCVASXWONHLBH-WGSHXYPBSA-N 479.617 4.286 0 1 JIAF O=C(NCc1cncc2ccccc12)N1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1CO 1772638414 NFIKYSJJYBNINM-RBUKOAKNSA-N 463.387 4.157 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc(CCNC[C@@H]3CCOC3)c(C)c2c1=O 1772647196 OVLKCAMUSIKGMB-SFHVURJKSA-N 463.603 4.145 0 1 JIAF CCOC(=O)c1c(C)nc(OCc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)nc1C 1857745312 HBVFIJPGIBPGQD-UHFFFAOYSA-N 495.971 4.144 0 1 JIAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC 1911575444 JDQHNZWJEMDJDN-DKUWSORSSA-N 495.620 4.083 0 1 JIAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F 1911579648 SWLBIOVQZDSJKD-PKOBYXMFSA-N 473.957 4.263 0 1 JIAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cc4cc(Br)ccc4oc3=O)cc21 1911583777 WXKZKZMXNMUJIN-UHFFFAOYSA-N 458.239 4.395 0 1 JIAF COC(=O)[C@H](O)[C@@H]1C(C)(C)C[C@H]2C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356692466 XAZOKOWJEAPZOT-MCJPXZCESA-N 470.562 4.012 0 1 JIAF CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356759996 QIMHTVXSUUEWGV-JIMJEQGWSA-N 483.678 4.404 0 1 JIAF CCCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1 12726196 PHEIKEJGRZXQDC-HSZRJFAPSA-N 465.569 4.087 0 3 JIAF COc1cccc([C@H](C(=O)NCc2ccccc2)N2CCN(c3ccccc3F)CC2)c1OC 95566876 FBQIDNHZBHLBSA-RUZDIDTESA-N 463.553 4.023 0 3 JIAF COC(=O)[C@@]12C[C@@H](CC(=O)NCc3ccccc3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 95599090 GPNHRQVWWQBIMF-NFQMXDRXSA-N 464.562 4.198 0 3 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 767202 CFKKMFQVUBGPSI-FJIJXJHWSA-N 479.577 4.303 0 1 JIAF CCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)c(N2CCNCC2)n1C 3942876 GKHQCQHXKAERDR-UHFFFAOYSA-N 458.484 4.359 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4042119 JNRVVJQDWJNMBC-XNMGPUDCSA-N 456.590 4.487 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049118 YTFSKZDCRAQDIH-FPOVZHCZSA-N 462.363 4.138 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153403 NQDJUDYZZJIYTG-SQVLJLFZSA-N 460.933 4.389 0 1 JIAF O=C(O)[C@@H]1[C@@H](Sc2ccc(-c3ccncc3)cc2)CC[C@H]1Cn1nnc2ccccc2c1=O 13525887 LAXIFXUCVNKYRQ-TZYHBYERSA-N 458.543 4.125 0 1 JIAF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cccc(OCC(N)=O)c2CC[C@@H]1N1CCCC1 27856514 PRVDEPBLCXBEPG-OFVILXPXSA-N 490.431 4.010 0 1 JIAF O=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)CC1CCCCC1 28380398 TUKHMWYVKVFEJD-QFIPXVFZSA-N 465.660 4.276 0 1 JIAF COc1ccc(CCSCCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC 29318944 GWRNAAIRBLZFBK-UHFFFAOYSA-N 459.608 4.014 0 1 JIAF O=C(NC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1cccc([C@@H]2CN3CCSC3=N2)c1 29389310 MPOBEHBIZOOYAC-QFIPXVFZSA-N 470.554 4.339 0 1 JIAF COCCN(CCOC)CCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC 29564152 WFOGDVXKFPKAIQ-UHFFFAOYSA-N 478.952 4.148 0 1 JIAF CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1 34804153 ROWNFEBZZBSCLU-MRXNPFEDSA-N 453.452 4.294 0 1 JIAF CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O 42875955 MBKUYULYIBPFSF-OJSXYETASA-N 490.725 4.054 0 1 JIAF O=C(Nc1ccc(I)cc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O 45299830 BRNXKEVLKJAACH-UHFFFAOYSA-N 482.281 4.444 0 1 JIAF COc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1 45301287 LNLAIHRJMZPBPK-UHFFFAOYSA-N 472.589 4.019 0 1 JIAF COc1ccc(S(=O)(=O)n2c3c(c4cc(Br)ccc42)C[C@H](N(C)C)CC3)cc1 60325707 TVWJLEDPDYVIAF-OAHLLOKOSA-N 463.397 4.068 0 1 JIAF O=C1OCC(c2cccs2)=C1c1ccc(OC[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 72116533 MQEDRJWTHWWQNM-RUZDIDTESA-N 495.507 4.052 0 1 JIAF COc1ccc(Cl)cc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1 72172264 XJQMGRBHCYQSND-UHFFFAOYSA-N 470.013 4.184 0 1 JIAF CN(C)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(O)nc3c2=O)cc1 73140845 FGMGGNFVJODPFQ-UHFFFAOYSA-N 466.900 4.261 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 82198450 UULXHOVZOFZDFL-KDBREVJYSA-N 480.605 4.210 0 1 JIAF COc1cc(N2CCC[C@H](O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84618923 VNTSPPBUMZJGMH-KRWDZBQOSA-N 454.596 4.454 0 1 JIAF CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ncccc12)c1ccccc1 95590091 KUQFEJNWNWLBTH-RRPNLBNLSA-N 453.586 4.462 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95701114 JOIZGMIMTXHCGU-XHNVNVPESA-N 497.611 4.147 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95873346 QSRWBSLURHNEHA-PBWSGDRGSA-N 476.642 4.275 0 1 JIAF O=C(Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)N1 101331135 JLEJUISXFAAYMY-UHFFFAOYSA-N 489.336 4.382 0 1 JIAF O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1Cc1cn(-c2ccc(Cl)c(F)c2)nn1 103279620 GRYVUIVYBFBPBC-FXBPXSCXSA-N 458.858 4.025 0 1 JIAF CCOC(=O)c1sc(-c2ccccn2)nc1N1CCC(NCc2ccc(OC)cc2)CC1 103285868 DOLCVBVMFRZPOR-UHFFFAOYSA-N 452.580 4.149 0 1 JIAF CC[C@@H]1CC[C@@H](C(=O)NCc2cccc(Cl)c2F)N1C(=O)Nc1cn(C(N)=O)c2ccccc12 148158014 WCUNSNCKSHCDEP-QRWLVFNGSA-N 485.947 4.452 0 1 JIAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@@H]2c2ccccc2OC)cc1 169694883 GZAQEEMPLBDWAC-BJKOFHAPSA-N 497.507 4.218 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299878424 JBHLWUKDAYFHQZ-NQHRYMMQSA-N 499.564 4.476 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(Cl)ncc3[nH]2)cc1 586949045 PAYWKGNVMISLKA-UHFFFAOYSA-N 488.953 4.495 0 1 JIAF O=c1c(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc(Br)cn1Cc1ccccc1 587007071 XGKSFGHNOTWSJT-UHFFFAOYSA-N 452.308 4.364 0 1 JIAF Nc1cc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 587012351 XNPPZQFMZALQKK-DDKUZNHOSA-N 476.962 4.170 0 1 JIAF C[C@@]1(CC(=O)Nc2ccc3nc(O)[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343684 DCXWUGZOIXQYLJ-DHLKQENFSA-N 461.449 4.260 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN([C@@H](C(=O)O)c1ccc(F)cc1)CC2 587567840 CNEZMNKDOXYIOA-FCHUYYIVSA-N 463.461 4.153 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587596187 VEQACXVUESPYMU-RCZVLFRGSA-N 450.443 4.131 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)OC=C2OCc2ccccc2)N1 587828923 BBPOEGCPGTVBPA-MCMMXHMISA-N 460.299 4.375 0 1 JIAF CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cccc(C3=NC(C)(C)CO3)c2)c1OCC 587934062 AMKJKNXTHSCHIC-UHFFFAOYSA-N 486.565 4.040 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](c2cn3c(F)cccc3n2)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963061894 CBKJCONHYZICHP-JXQFQVJHSA-N 494.523 4.042 0 1 JIAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12C 2356481061 BHWDNTPSMMOPFL-OBLMLWGCSA-N 488.577 4.126 0 1 JIAF CC(C)CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 2356711050 GVQQCRZMVMBKCE-DZXFSQDRSA-N 474.638 4.172 0 1 JIAF CCCC[C@@H]1C(=O)N[C@@]23C[C@@]45C(=C(CC)CCC[C@H](OC)C(=O)[C@]4(C)[C@H]12)Oc1c(O)ccc(c15)C3=O 2356798875 SYARXBGGPNGJBS-PNLPQPMBSA-N 493.600 4.352 0 1 JIAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Br)cnc3N(C)C(=O)C2)cc1 576776 INTHZPIXJSURQD-UHFFFAOYSA-N 461.323 4.374 0 1 JIAF CC(=O)c1c(C)c2cnc(Nc3ccc(N4C[C@@H](C)O[C@H](C)C4)cn3)nc2n(C2CCCC2)c1=O 13641715 NVURUIMJTOVZJR-HZPDHXFCSA-N 476.581 4.170 0 1 JIAF CCc1cc([C@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(CC)c1O 13799698 PAHAHHRAJCLZGL-AREMUKBSSA-N 486.634 4.221 0 1 JIAF CC1=C[C@H](c2cc(C=O)c(O)cc2O)[C@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1 15265468 QCPFZAFDSWGNMR-IPVFLDMMSA-N 476.481 4.449 0 1 JIAF biogenic COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)C3CCCCC3)c2=O)cc1 25423310 ABRNFPCPESDFMT-MJGOQNOKSA-N 464.566 4.027 0 1 JIAF biogenic O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@@H](N1CCCC1)C2 28367239 OUBAYTQKDFOKLY-FQEVSTJZSA-N 457.509 4.183 0 1 JIAF O=C(Nc1nc2ccc(NC(=S)NC3=C[C@H]4OCCO[C@@H]4C=C3)cc2s1)C1CCCCC1 28463853 KGTPHFWYVSCHIX-RTBURBONSA-N 470.620 4.339 0 1 JIAF CN1CCN(C(=O)OCCC[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 28704188 ZSSRHWPWGJUBNC-NRFANRHFSA-N 492.041 4.014 0 1 JIAF CCC[C@H](NC(=O)C1(NC(=O)OC(C)(C)C)CCCCC1)C(=O)c1nnc(-c2ccco2)o1 40565375 CMCVBOBNUPQRNQ-HNNXBMFYSA-N 460.531 4.025 0 1 JIAF O=C(c1cc2cc(OC3CCN(C4CCC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1 40937276 JIICXUFVDPUSGH-UHFFFAOYSA-N 465.516 4.072 0 1 JIAF Cc1cc(C)cc([C@@H](O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1 72110276 ZWZAJXXFDVFSIP-XMMPIXPASA-N 488.993 4.012 0 1 JIAF C[C@H](CCN1CCOCC1)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72182032 KHUVOBJSURPDFU-DYVFJYSZSA-N 465.438 4.006 0 1 JIAF Cc1cccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1 73157306 COCJNKPOERMYEE-SANMLTNESA-N 458.602 4.372 0 1 JIAF CCN(CC)c1nc(NCc2cc(OC)c(OC)c(OC)c2)nc(Oc2ccc(OC)cc2)n1 82066155 LOUDTGSHRXQJOY-UHFFFAOYSA-N 469.542 4.157 0 1 JIAF CCCCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82068985 KTLBGOMTCXWZBZ-QHCPKHFHSA-N 463.578 4.314 0 1 JIAF CC(C)[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82082456 LMHQFAMOHPFMMP-DEOSSOPVSA-N 491.661 4.422 0 1 JIAF O=C1CCCN1CCCn1c(CCc2ccccc2)nc2c(NCc3ccccc3)ncnc21 82178591 OTJCVYCYGSPERH-UHFFFAOYSA-N 454.578 4.236 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@@H](CC)N3)cc1 82207659 HPZLRSRSQMPOKS-JOCHJYFZSA-N 470.573 4.426 0 1 JIAF Cc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F 95586615 LTXLPEWSLPHQMF-UHFFFAOYSA-N 479.533 4.116 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C 95687708 WUFIGIDCBJQXAV-YPCDYVTLSA-N 496.652 4.223 0 1 JIAF CC(C)(C)c1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1 103254520 AMYOAACFWFWWTC-NRFANRHFSA-N 491.470 4.325 0 1 JIAF CC(C)N1C(=O)[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)S[C@H]1c1ccccc1 103270033 KVNRSIQTHSNGTF-BVAGGSTKSA-N 492.645 4.466 0 1 JIAF Cc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(N4CCNCC4)c3)s2)c1 118707253 GSPUNZUSWDKXKO-UHFFFAOYSA-N 478.039 4.390 0 1 JIAF C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCN(C)C 137877289 FZPKPBLYVQTKPP-UHFFFAOYSA-N 474.334 4.340 0 1 JIAF Cc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CC[PH](O)(O)CC(=O)CC(=O)O 169728630 HROFGCGQKAHHIZ-UHFFFAOYSA-N 471.465 4.322 0 1 JIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](CCN4CCCC4)c4ccncc4)ncc23)ccn1 219762043 ANUQPRWEFYACKP-OAQYLSRUSA-N 456.554 4.072 0 1 JIAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1 221665706 BWAIUCHQMVDAJI-XIZWVBILSA-N 481.315 4.192 0 1 JIAF COc1ccc([C@H]2C[C@@H](OC(=O)C[C@H](O)c3ccc(O)cc3)C[C@H]3CCCCN32)cc1OC 238751846 RVRHBLSINNOLPI-PNJWGLBASA-N 455.551 4.134 0 1 JIAF COC(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1 299837672 PBLRBGJIIRREEB-RRPUWOKSSA-N 460.578 4.028 0 1 JIAF COc1cc(CNCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)ccc1O 299858674 SJDXEGQZULRZSG-UHFFFAOYSA-N 459.634 4.330 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Br)c(O)c2[nH]1 586936410 MWLUDORGDHNTRN-OAHLLOKOSA-N 484.441 4.421 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(C(F)(F)F)cnc2[nH]1 586939203 ZZVUJAHWKKYCSL-CQSZACIVSA-N 458.531 4.366 0 1 JIAF Cc1cc(Br)cc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c12 586946437 XUZNZTRKVHHDDU-UHFFFAOYSA-N 452.355 4.434 0 1 JIAF CCOc1cc(/C=C/c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc(Br)c1OC 586978208 NOLSRYYOCQOBBS-VMPITWQZSA-N 451.342 4.307 0 1 JIAF O=C(Nc1ccc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)cc1)c1ccc(Br)cc1 586984593 HHOKNYGRHPEUCB-UHFFFAOYSA-N 460.295 4.220 0 1 JIAF Clc1cnc2[nH]c(-c3cc(I)ccc3I)nc2c1 587178611 HAKNZVOFVXDLEO-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccccc1-c1ccccc1)([C@H](CCCN)C(=O)O)[C@@H](C2)C3=O 587431988 IZHUHQACRLSMQI-IWHLBADBSA-N 457.526 4.445 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587566508 QCVFLEXLAOADTN-UHFFFAOYSA-N 467.282 4.263 0 1 JIAF O=C(NCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)c1ccccc1C(F)(F)F 587656041 UPJDUQPTSOBNNE-UHFFFAOYSA-N 487.384 4.431 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(C)c1cccc(Br)c12 587679294 FTCJCSDWISRDOL-NIVTXAMTSA-N 454.137 4.105 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3OC[C@H]1C 587739277 VAKKJPIZQFKDQG-FQOARCPFSA-N 495.295 4.214 0 1 JIAF COc1ccc([C@]2(c3c(N)nc4n3CCC4)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587773105 IABBYIWJUWCAIN-NPMABZOXSA-N 471.374 4.148 0 1 JIAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)C=C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587839081 PVEAGHBLGHNOQR-SFLQRQDZSA-N 478.402 4.233 0 1 JIAF COc1ccc([C@]2(/C=C3\NC(=O)CS3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587858799 UMTYORVAXGSLIJ-QAQKIEPUSA-N 463.372 4.079 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@]3(C2)c2ccccc2C[C@@]2(C4CCC4)C(=O)NC(=O)N32)C1 962643178 PISYIZHFCZDBPO-GMQQYTKMSA-N 465.594 4.340 0 1 JIAF CC(=O)Oc1ccc([C@]2(c3ccc(Cl)nc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962969523 FRQXEOVFTQLFOY-WZONZLPQSA-N 493.293 4.483 0 1 JIAF COc1ccc([C@]2(C3CCNCC3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963180472 LVFZCHXHRUBUKL-HXOBKFHXSA-N 498.929 4.218 0 1 JIAF Cc1ccc([C@@]2([C@H](C)O)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1 963471984 OKHLMISHZQVQSF-NKLHJNDUSA-N 454.526 4.252 0 1 JIAF Cc1c(O)ccc2c1[C@@H](c1cn(-c3ccc(Br)cc3)nc1C(C)C)N[C@H](C(=O)O)C2 963472299 PVMQTBAHVGXGJK-PGRDOPGGSA-N 470.367 4.461 0 1 JIAF COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@@]23N[C@@H](C)Cc2c(OC)ccc(OC)c23)c1 963611972 RIUZXLKVWAMLGV-ATHLUOJYSA-N 475.541 4.467 0 1 JIAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(C(=O)N4CCCC4)CC3)cc2)[C@@H](N(C)C)C1 1772626357 FOMPUZFBUQIWRP-IAPPQJPRSA-N 493.671 4.002 0 1 JIAF CCCc1c(-c2nc(-c3ccc([C@@H](O)CNCCC(=O)O)cc3)no2)noc1-c1ccccc1 1857592582 JBVFAFKPHVNVMK-FQEVSTJZSA-N 462.506 4.109 0 1 JIAF NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(NC(=O)c4cnc[nH]4)ccc23)c1 1857617319 ZBBHNGPLXLPHGM-UHFFFAOYSA-N 453.518 4.473 0 1 JIAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1 2356443985 GDMRUXYKHWXESR-GGBSJPMNSA-N 491.680 4.149 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356512827 FYYIHVSEGVWNCF-RDJSENAMSA-N 458.639 4.158 0 1 JIAF C[C@H](CCC(=O)NCc1ccco1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356620367 OWWWDLMFDAWDJU-ODDPGLHGSA-N 487.681 4.274 0 1 JIAF CC(=O)O[C@H]1[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@@H](C)[C@]13OC2(C)C 2356767299 ZZDQHFNFIQDHAR-MAIIPTOSSA-N 458.551 4.079 0 1 JIAF COc1ccccc1N1CCN(C(=O)CC[C@]23CC[C@](C)(O)C[C@@H]2C(C)(C)C[C@@H]3NC(C)C)CC1 2356812587 BKELCWZINHMKGN-AKPJXSIGSA-N 485.713 4.458 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4055777 ZEYYYWZAXXHLHS-IFMALSPDSA-N 478.351 4.353 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4296815 WZHHLLUXRCBWQL-RWUBSVTLSA-N 490.556 4.044 0 1 JIAF Cc1ccccc1Cc1nc2cccnc2n1C1CCN(C(=O)C[C@H]2NC(=O)c3ccccc32)CC1 12078080 UVBVOMAMFXCUHL-RUZDIDTESA-N 479.584 4.369 0 1 JIAF CCCCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21 13554312 ZYOGDONYHAYARC-UHFFFAOYSA-N 491.567 4.203 0 1 JIAF CCCCc1ncc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)n1Cc1ccc(C(=O)O)cc1 26477285 DCFBATSJOUZLFK-XMMPIXPASA-N 474.561 4.239 0 1 JIAF CCCC[C@@H]1O[P@](=O)(OC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 26733050 JGMQXPSFUSTZBV-OOIJYBEMSA-N 482.857 4.417 0 1 JIAF CC(C)(C)c1nc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1 28568035 FGCHYOQNROGAEB-UHFFFAOYSA-N 475.559 4.284 0 1 JIAF CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@@H](O)c1ccccc1 28901292 ROOZBWRQVMVZNG-HSZRJFAPSA-N 496.032 4.349 0 1 JIAF N[C@@H](CC(=O)N1CCc2nc(C(F)(F)F)n(Cc3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F 28956710 PJMGMEOPUAQDQC-GOSISDBHSA-N 496.455 4.212 0 1 JIAF COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@](C)(CC[C@@]4(O)C(C)(C)[C@H](O)CC[C@]24C)O3)cc1 39145221 GECAUTUYQKKNPV-XIVUVDIESA-N 454.563 4.337 0 1 JIAF Cc1ccc(CC[C@@H]2CC[C@H](CNC(=O)c3cn[nH]c3)CN2C(=O)OCc2ccccc2)cc1 40878591 VZDIBVCUMMBYGQ-ILBGXUMGSA-N 460.578 4.498 0 1 JIAF O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CCCN2)CC1 45385497 HATHVQLHSBBXIA-UHFFFAOYSA-N 477.367 4.023 0 1 JIAF CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCCc3ccccc3)cc2)cc1 49020075 OCWUSFSHBFAEPN-UHFFFAOYSA-N 466.607 4.131 0 1 JIAF O=C(O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc3)CC2)n1 66258767 DLQAOFQOVCFMOZ-HXUWFJFHSA-N 471.916 4.032 0 1 JIAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC2CC2)OC3)cc1 71330204 XTXABAFHFAKGDD-IVCQMTBJSA-N 451.571 4.056 0 1 JIAF Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc2ccccc2c1)CC3 82196111 ASWDRNZBNFJEIW-UHFFFAOYSA-N 454.555 4.266 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82216659 FDOIDPZVHSFIMQ-YESZJQIVSA-N 456.587 4.180 0 1 JIAF O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95873617 PMMZXIZMKPITAD-NLGDTZJHSA-N 467.613 4.246 0 1 JIAF Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N[C@H]3CO)c1 95878415 UCPXYGLNWWLZSO-OPXMRZJTSA-N 452.551 4.339 0 1 JIAF Cc1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=O)NCc4ccccc4)cc3)C(=O)CC2)c(C)c1 103206683 SBXBOVDTJRJNHL-UHFFFAOYSA-N 490.585 4.023 0 1 JIAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104249287 CXGWGNHXOWDZCF-AHWVRZQESA-N 483.056 4.309 0 1 JIAF CC[C@H](C)Cn1c(-c2c(F)cc(OCCN(C)C)cc2F)c(Cl)nc(-n2cccn2)c1=O 143786507 BSPRCZYCUIPPPM-AWEZNQCLSA-N 465.932 4.014 0 1 JIAF O=S(=O)(c1ccc(Nc2ncnc3c2CN(c2ncccc2Cl)CC3)cc1)C(F)(F)F 147871384 UNLAFUDHXQWSDE-UHFFFAOYSA-N 469.876 4.125 0 1 JIAF CC(C)(CC(=O)N1CC[C@@](O)(c2ncc(Cl)cc2Cl)C(C)(C)C1)NC(=O)c1ccccc1 202691952 KQCZUYRSUSTKIL-XMMPIXPASA-N 478.420 4.433 0 1 JIAF CC(C)Oc1ccc(Nc2ncc(NCCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F 204097939 WCFYOABKWMKPHV-UHFFFAOYSA-N 460.937 4.409 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(Cl)c2)cs1 218197480 PFONREBTTNAHEI-USBNGQNGSA-N 463.922 4.272 0 1 JIAF Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OC[C@@H]4CCCN64)n3c2)cn1 220131929 AVLLGHFOBOLCPF-INIZCTEOSA-N 473.537 4.330 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccccc3OC(F)(F)F)cc2[nH]1 226176280 ITCWNDUWOGAMAG-QHCPKHFHSA-N 498.417 4.494 0 1 JIAF COc1cc(CCNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(Br)c1O 299858869 DYOBCKUIWLJSND-UHFFFAOYSA-N 469.335 4.388 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 299886688 XPXRFTSQFPORIF-ASWAVGNYSA-N 496.648 4.158 0 1 JIAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 586921367 HCCFLPWVPRWTTE-UHFFFAOYSA-N 490.006 4.402 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccccc3[nH]2)cc1 586947967 DSTLREGXNPKELP-UHFFFAOYSA-N 453.520 4.447 0 1 JIAF COC(=O)N1C[C@@H]2Cc3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)C[C@@H]2C[C@@H]1C(=O)O 587098423 UWHDTGVGMPJUKR-LRAJWGHMSA-N 456.498 4.011 0 1 JIAF Cc1cc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123755 GYCAOYVBLZILSN-UHFFFAOYSA-N 478.246 4.261 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cc(C)ccc4N=C4N(c5ccccc5)CC[C@]41O)[C@@H](C2)C3=O 587442346 IFKUKRROLBLTDZ-YNOBPPCASA-N 452.510 4.332 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 587478678 IALVGPWTYMMCGQ-JYFHCDHNSA-N 462.454 4.025 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587566210 ARQMGAAXQOVNBW-UHFFFAOYSA-N 467.282 4.263 0 1 JIAF COc1nccc(I)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573186 YHTAMUNILRRKGH-APWZRJJASA-N 475.238 4.103 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755637 IGFHIMBZLPHLGN-AMXDTQDGSA-N 458.331 4.253 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)OC(C)(C)C)(Cc2ccncc2)N1 587756106 PXZUYVLTDHLPOF-RCDICMHDSA-N 464.379 4.480 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)N1C(=O)OC(C)(C)C 587776668 XVZRSGIYWYBJRL-PMAUBGAKSA-N 497.405 4.279 0 1 JIAF COC(=O)c1ccc(OC2=C(C)Oc3cc(O)ccc3[C@@]23c2c(N)ccc4c2CCN3C4)cc1 962951392 GVVUVMHVFLCOPF-HHHXNRCGSA-N 456.498 4.079 0 1 JIAF Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCOCC3)cn2)ncc1F 1772597577 ULIMVSSEPMLVHV-UHFFFAOYSA-N 455.563 4.377 0 1 JIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CN(C)C)c3)cc2NC(=N)C1 1772613840 BDADHWAXNCEEGE-UHFFFAOYSA-N 462.598 4.220 0 1 JIAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(NC(=O)c2ccc(OC)cc2)cc1 1857639247 MPOCZYCLOKNAKX-XMMPIXPASA-N 471.513 4.276 0 1 JIAF CC(=O)Nc1ccc(C(=O)N2CCN(c3nccc(Oc4cc(Cl)cc(Cl)c4)n3)CC2)cc1 1857744705 DQTSACISYAXBST-UHFFFAOYSA-N 486.359 4.497 0 1 JIAF CCOc1ccc(-n2cc(C(=O)N3CCC(C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1 3660457 ZGKRZZXKRZFYRT-UHFFFAOYSA-N 450.535 4.279 0 3 JIAF COc1ccc(-c2nc(CN3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)o2)cc1OC 6577407 SCJJDNAQCFEHJS-UHFFFAOYSA-N 461.562 4.469 0 3 JIAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12 19795884 AJTULIWKBMDPCJ-JOLKNDTNSA-N 480.557 4.435 0 3 JIAF in-vitro CCOC(=O)[C@]12Cc3cc(OC)c(OC)cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12 36383083 CXLLNFQVBIVTIG-NAKRPHOHSA-N 457.526 4.458 0 3 JIAF CNC(=S)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 760168 BLCYRWXWEXCRJA-IRLDBZIGSA-N 467.635 4.204 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 770557 NQDJUDYZZJIYTG-XZYOPWHXSA-N 460.933 4.389 0 1 JIAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 2486647 JDCNTWZJKITOFR-XMMPIXPASA-N 478.637 4.346 0 1 JIAF C[C@@H](NC(=O)c1cccc(N(C)C)c1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26574244 LIIMPXLERWZGEK-HOYKHHGWSA-N 476.598 4.494 0 1 JIAF O=C(NC1=CC=C2N=CN[C@@H]2C1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 28523810 FBFNZEPOXGALPB-VKZLBCMESA-N 465.617 4.110 0 1 JIAF CN1CCN(CC(=O)N2CCC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 40957388 IFUAZAVFTHVAHK-ZXXJIDHISA-N 486.704 4.031 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1cccnc1)N(CCCN)C(=O)c1ccc(C)cc1 72118820 PYZJEBUGEMSRBU-QFIPXVFZSA-N 475.618 4.152 0 1 JIAF COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 73158446 MGABIFOFXDSGGN-UHFFFAOYSA-N 474.561 4.047 0 1 JIAF CC(=O)N1CCC(CN2C(=O)[C@]3(CC(C)(C)Oc4ccc(-c5cccc(Cl)c5)cc43)N=C2N)CC1 95604143 ZWVDHKMVDCTBOB-HHHXNRCGSA-N 495.023 4.179 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2 95688326 KZQLWMFDTATSFP-DYLHXGEVSA-N 497.636 4.050 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(Cc2cccnc2)CC1 95796681 DHJIUPKAKMQMKH-QHCPKHFHSA-N 489.645 4.111 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CCN(Cc2cncnc2)CC1 95864996 NTHKEABDFWNRMX-AREMUKBSSA-N 483.616 4.050 0 1 JIAF Cc1cc(C)n2nc(SCc3nnc(SCc4cc(=O)oc5cc(O)cc(C)c45)s3)nc2n1 96910556 MVBIBYUIZKYXRD-UHFFFAOYSA-N 498.615 4.298 0 1 JIAF COc1cccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c1C 103030259 JXXRMCOYDPMQEY-DNQXCXABSA-N 484.600 4.258 0 1 JIAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc([C@@H]2CCN(c3ccnc(F)c3)C2)c1 103271351 XJVHQVSZWYUGJK-QGZVFWFLSA-N 467.504 4.176 0 1 JIAF CC[C@H](C)[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 106420244 RNOXBGXBIPYFMR-PDSXEYIOSA-N 478.574 4.223 0 1 JIAF CC(C)(OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F 169707274 ADIVFWSPKNKMRM-SFHVURJKSA-N 486.494 4.471 0 1 JIAF CCOCCS(=O)(=O)N[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 208433023 KPJCAEQOBGNDFO-JOCHJYFZSA-N 496.589 4.006 0 1 JIAF CC1=CC[C@H]([C@H](C)C2=C(C)[C@@H]3C[C@]4(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5[C@H](O)C[C@H]4[C@]3(C)C=C2)OC1=O 238738114 UPHLGWXUATVRQJ-IHRMUONJSA-N 494.628 4.343 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc1-2 586885379 MOKQXDMUAYRNCS-VYDXJSESSA-N 494.534 4.125 0 1 JIAF CCOC(=O)[C@@H]1CC(=O)[C@@H](C(=O)C2CC2)c2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587096673 GHAKEFMGPOVJIW-WZONZLPQSA-N 453.494 4.437 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc1)O2 587399553 KGTXGAZLPZXPOQ-QHCPKHFHSA-N 451.567 4.336 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(OC)c(Br)c1O)[C@@H](C2)C3=O 587415024 ZJXACRNJNIWTRH-HUTHGQBESA-N 470.113 4.423 0 1 JIAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532115 LDPCSGQMASHYLC-NVQXNPDNSA-N 483.586 4.074 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579860 AERUXPOXESGVIT-FFCVWOAGSA-N 473.525 4.178 0 1 JIAF CCOC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587589586 VTTLYYYUTVGXCK-AGTLBBOYSA-N 483.517 4.055 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CC(=O)N3CCOCC3)c3ccccc23)N1 587765023 IDDSWNHVAJQLCH-MYYSRTQBSA-N 486.385 4.025 0 1 JIAF Nc1ccc2c(c1Cl)[C@]1(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)c1ccccc1C2=O 962982987 XWQRDNHTSNSWCQ-WAIKUNEKSA-N 475.278 4.289 0 1 JIAF COC1=C(c2cccc(OC)c2)Oc2ccccc2[C@@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963022392 IVAUVDJDQZNUQI-WRHNGFHOSA-N 454.526 4.400 0 1 JIAF CC/C=C1/Nc2ccccc2C(=O)N1C[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963489886 ISFAHCAJAFVORY-OWKNERENSA-N 483.568 4.362 0 1 JIAF COc1nc(N(CC(C)(C)F)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772595575 ACQYAZLJSNPFDC-RYUDHWBXSA-N 473.398 4.433 0 1 JIAF CO[C@@]12C[C@@H](C)CN[C@H]1C[C@@H]1[C@@H](C[C@@]3(C)[C@]4(O)CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]13C)O2 2356540779 KGTLJOKKSNELQD-QIJLALRRSA-N 460.703 4.217 0 1 JIAF COc1ccc([C@H](NC(=O)C2CCN(CCCOc3ccccc3)CC2)c2ccccn2)cc1 61925558 XJYBVCVUMHRHKR-MHZLTWQESA-N 459.590 4.477 0 3 JIAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2cccc(C(=O)NCCc3ccccc3)c2)C1 61936288 ZJXKLSVVCVHGRO-NRFANRHFSA-N 451.567 4.245 0 3 JIAF CCCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 2457152 NHRHAVCSCGESLL-UHFFFAOYSA-N 465.413 4.349 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCN(CC)CC 4296795 IUDJZSBUQUZQGP-GGAORHGYSA-N 461.965 4.428 0 1 JIAF FC(F)(F)CCCCCCCOc1ccc(-c2nnn(CCCCc3nnn[nH]3)n2)cc1 13452676 UKEJUQOYVBEUGA-UHFFFAOYSA-N 452.485 4.158 0 1 JIAF CC(=O)N1CSC[C@@H]1C(=O)N/C(=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O 13488053 KSQHLJAEFQEBEB-ACZSVRMNSA-N 495.384 4.036 0 1 JIAF Oc1nc2ccccc2c2nc(Br)c(CN3CCN(c4ccccc4Cl)CC3)n12 13780721 KALYUYYAOBBDOG-UHFFFAOYSA-N 472.774 4.326 0 1 JIAF CCCN(c1ncccc1CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 13801186 OSTKGEORQXGWEV-UHFFFAOYSA-N 483.638 4.018 0 1 JIAF O=C(NC1CCN(CCO)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1 14959654 VDDFTMCWBWLRRC-UHFFFAOYSA-N 485.009 4.246 0 1 JIAF CCCCN1CC(=O)N2[C@@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042927 QENHFZIYVBWLRO-OFNKIYASSA-N 466.379 4.415 0 1 JIAF biogenic COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)c(OC)c1 26771978 PGJLPDRUWGVTOE-UFHPHHKVSA-N 481.552 4.070 0 1 JIAF biogenic Oc1ccc2c3c1O[C@@H]1c4nccc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 27109334 DKEIJHBYXUNGCD-HYJYBNJOSA-N 452.554 4.153 0 1 JIAF COC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]([C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)N1C 28879915 SBUMJRWLRZAOBA-WRALFONMSA-N 496.604 4.136 0 1 JIAF Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1 28898196 SSOHCNKODIJGFS-WINIVTDRSA-N 472.545 4.219 0 1 JIAF CC1(C)[C@@H]2CC[C@H](CNc3nc(NCCc4c[nH]cn4)nc(Nc4ccc5c(c4)OCO5)n3)[C@H]1C2 45166865 HMNCXPCWIZSSHE-GPMSIDNRSA-N 476.585 4.206 0 1 JIAF C[C@@H](c1ccccc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 64548803 LBNJAJROELGZBG-MRFFXTKBSA-N 488.419 4.169 0 1 JIAF C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC[C@@H]1CCCN1C 82070897 PHDGSRQODJTHLD-NHYWBVRUSA-N 493.404 4.135 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCC1CCOCC1 95552205 LWAACTJZSQSIBS-NRFANRHFSA-N 462.468 4.215 0 1 JIAF Cc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N(C)C)CC4)cc3n2)c1 95553180 VCBSLCCDPXOGAM-UHFFFAOYSA-N 451.640 4.029 0 1 JIAF Cc1nn(-c2cc(NC(=O)Nc3ccccc3)c(Br)cc2F)c(=O)n1C(F)F 103210857 ZIXVHBQJKFKGIB-UHFFFAOYSA-N 456.222 4.283 0 1 JIAF Cc1cc(NS(=O)(=O)c2ccc(N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1 103248925 FVYBYNAJZKLMMY-UHFFFAOYSA-N 454.335 4.296 0 1 JIAF CC[C@@H](O)[C@](CC)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cccc21 141957180 ASSOYOVZFAFEDA-UXHICEINSA-N 455.502 4.351 0 1 JIAF O=S(=O)(C[C@@H]1CCCCO1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148284243 ZNAUQWQKLLOHBM-IRLDBZIGSA-N 482.602 4.150 0 1 JIAF COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)c2c1c(O)n(-c1ccc3c(c1)OCO3)c2O 169689965 YQIWVHQUIPHZLH-VAVYLYDRSA-N 498.535 4.229 0 1 JIAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169695918 RHNRIPQNWYXXNY-XZOQPEGZSA-N 476.529 4.174 0 1 JIAF COc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)no2)c(-n2nccn2)cc1F 218061941 PULMNWLUTSSJBJ-KRWDZBQOSA-N 468.876 4.014 0 1 JIAF CCOC(=O)[C@]1(Cc2cccc(F)c2)NC(=O)c2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21 299838631 QRXYAFLQQMNDLQ-XMMPIXPASA-N 498.436 4.299 0 1 JIAF C[C@@H]1[C@H](NC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 299888099 ZWGXRXVLJUBAPE-FEFGMTLVSA-N 450.579 4.266 0 1 JIAF Nc1cc2nc(-c3cc(C(=O)O)cc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)[nH]c2cn1 586881673 XLVDVXRXQHJSJQ-UHFFFAOYSA-N 494.463 4.636 0 1 JIAF COc1cc(OC)c2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc2c1 586963501 KTPWJXGHOGWSLA-UHFFFAOYSA-N 457.943 4.365 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1 587019482 OUMXLPFZMHMXEK-UHFFFAOYSA-N 484.607 4.285 0 1 JIAF COC(=O)N1C[C@@H]2Cc3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)C[C@@H]2C[C@H]1C(=O)O 587098427 UWHDTGVGMPJUKR-WIEQDCTASA-N 456.498 4.011 0 1 JIAF CCS(=O)(=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587157232 JIFLNHZSRCCSFV-UHFFFAOYSA-N 479.331 4.093 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)[nH]c2c1 587240603 LPLRZUUMMIZAQU-UHFFFAOYSA-N 492.601 4.456 0 1 JIAF COc1cc2c3c(c1)O[C@@](COc1cccc(Cl)c1)(CP(=O)(OC)OC)[C@@H](C2)C3=O 587448008 GYTSVMAXJDXKGT-UWJYYQICSA-N 452.827 4.400 0 1 JIAF CCCc1c(O)ccc2c1O[C@](Cn1nnn(-c3ccccc3Cl)c1=O)(C(C)(C)C)CC2=O 587460397 FYVFIYQYHJVRGW-XMMPIXPASA-N 470.957 4.191 0 1 JIAF CCn1ncc(I)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587566784 ANPVFOLUEKGCQS-OXJNMPFZSA-N 476.270 4.090 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594089 KXHHSNHTSHGCAR-QHKLZLSISA-N 495.528 4.054 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nnc(C)n3-c3ccccc3)c(=O)c3ccccc23)c(O)c1 587667896 UKXVWAWVJLPVLM-UHFFFAOYSA-N 466.545 4.494 0 1 JIAF CCOC(=O)c1c(NC(=O)C(=O)n2nc(-c3cccc(F)c3)cc2OCC)sc(C)c1C 587872215 KTECKCYMLPTAQC-UHFFFAOYSA-N 459.499 4.222 0 1 JIAF CC(=O)[C@H](C)Oc1ccc(O[C@H](C)[C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962698627 NINXQGWBQWQMGC-HQGATARTSA-N 483.458 4.482 0 1 JIAF COc1cc([C@H]2c3ccsc3CCN2C(N)=O)c(Br)c(Br)c1O 962705786 GSPSVVVAPMUVBN-CYBMUJFWSA-N 462.163 4.014 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCN(S(=O)(=O)c1ccc(C)cc1)C[C@H]2C(=O)OCC 963259098 RILZEMRQGOPFON-UDZXTKBFSA-N 484.662 4.121 0 1 JIAF O=C(N[C@@H]1CCCc2ccccc21)C1CCN(C2=CN3[C@H](c4ccc(Cl)cc4)NN[C@@H]3C=C2)CC1 1772590725 RHZUQRQEDHOMCD-KWXIBIRDSA-N 490.051 4.392 0 1 JIAF N=c1nc2sccc2c(N2CCC(N3N=C(c4ccc(F)cc4)[C@H]4CC=CC[C@H]4C3=O)CC2)[nH]1 1857562502 VTKCREXBBUXHDR-RBUKOAKNSA-N 476.581 4.041 0 1 JIAF O=C(O)CCc1ccc(NC(=O)c2nnc(COc3cccc(C(F)(F)F)c3)s2)cc1 1857760901 WANMHASEFFXOOK-UHFFFAOYSA-N 451.426 4.405 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](c2ccc(=N)[nH]c2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356293914 QSRKNGJPMLHTHH-UIFDUCBYSA-N 458.514 4.286 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@](C)(O)[C@](C)(C=CC2=CC(=O)OC2)[C@@H]2CCC=C(C)[C@@]12C 2356336198 IDAZDVAOPUCGQD-JUIUWYAXSA-N 494.584 4.317 0 1 JIAF CCOC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=C[C@H](C)C[C@H](OC(=O)[C@H](C)CC)[C@H]21 2356409094 YPDQYNBXUIFKKK-FQHLJFLASA-N 450.616 4.194 0 1 JIAF CC(=O)OCC=C(C)CC[C@@H]1C(C)=CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)C[C@@H](O)C[C@]12C 2356643525 VUCSNLWVUZEZFP-KKAWSVTKSA-N 464.599 4.434 0 1 JIAF C[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356740431 IKCBQQSZKXPNLW-QDMBXASWSA-N 461.555 4.410 0 1 JIAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4054622 UKHJZDMGWVVZKO-BJZITVGISA-N 469.738 4.221 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4153171 MAGJVKHKMSBPBW-VPUSJEBWSA-N 477.605 4.429 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCN1CCCC1=O 4153466 LMXRUNCPSWDFGP-UPVQGACJSA-N 487.959 4.098 0 1 JIAF O=C(Nc1cccc2c1C(=O)c1ccccc1-2)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 4164476 XTEYCSKWRJDINZ-ZWYOGTPXSA-N 460.489 4.462 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCN1CCCC1=O 4296868 IMVIGYKZCBOETQ-ISKFKSNPSA-N 487.959 4.098 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccn4)C(=O)N23)cc1 13527981 WIMZGKFNMKEZRM-NOZRDPDXSA-N 452.514 4.093 0 1 JIAF CN(C)C(=O)CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCC2)c2ccc(C(=O)O)cc21 13646633 MNFPYQLXHFSEHP-UHFFFAOYSA-N 461.562 4.211 0 1 JIAF COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O 13744371 ZMRZBNXOVSLTAH-UHFFFAOYSA-N 458.319 4.084 0 1 JIAF CC(C)COc1nc2ccc([C@H](C)O)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29547936 HYRGSPBDQNVQAV-SFHVURJKSA-N 496.571 4.221 0 1 JIAF CCOC[C@H](N)c1cc(F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1 36285556 ZYHGFQPNDQFGAH-NRFANRHFSA-N 468.400 4.450 0 1 JIAF O=C(Cc1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 40918655 ZJDHNKQXFQFOCP-UHFFFAOYSA-N 481.323 4.088 0 1 JIAF CC(C)CCn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1 45283573 AELXUYMSGIUIDF-UHFFFAOYSA-N 479.928 4.451 0 1 JIAF c1ccc2c(c1)C[C@@H](c1nc3c(OCCN4CCOCC4)cc(-c4cn[nH]c4)cc3s1)CO2 49109593 BPGCQVBRATWPPS-LJQANCHMSA-N 462.575 4.116 0 1 JIAF CO[C@H]1O[C@H](COc2ccccc2C(C)C)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(OC2CCCCC2)cc1 49111704 WBYAARKBWRQYQL-DFLSAPQXSA-N 486.605 4.441 0 1 JIAF Oc1ccc(OC[C@H](O)CNC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1 64541053 JJOCETMXNTXDBF-OAQYLSRUSA-N 494.592 4.201 0 1 JIAF CN(C)CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069167 XJOZABCFFYANPR-NRFANRHFSA-N 451.592 4.036 0 1 JIAF COc1cc(-c2nc3c(NCc4ccccc4)ncnc3n2CCc2ccccn2)ccc1O 82178249 PETVHOCINUZBKC-UHFFFAOYSA-N 452.518 4.457 0 1 JIAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 82181149 NOWFIZUACRGBIN-FIXSFTCYSA-N 470.610 4.149 0 1 JIAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2C2CCCC2)cc1Cl 82191340 JHBMRUOCNLQCDH-IBGZPJMESA-N 497.983 4.305 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198265 BULWJHSPBMXHHX-HZVPBQBQSA-N 498.664 4.261 0 1 JIAF CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@@H](C(=O)OC)C(O)=C32)cc1OC 82230768 YAOSDEJVIOIVEI-ZFGLAFRWSA-N 471.550 4.499 0 1 JIAF O=C(Nc1n[nH]c2cc(-c3cccc(C(=O)N4CCC(N5CCCC5)CC4)c3)ccc12)C1CC1 84651895 YWPFXUKNMUHQCU-UHFFFAOYSA-N 457.578 4.279 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95587085 GEEWMWWZQHKOGH-FILMBXGFSA-N 487.640 4.220 0 1 JIAF CN1CCC(c2cccc(Cc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 96169587 QVRLRAGSILBPEN-UHFFFAOYSA-N 460.603 4.200 0 1 JIAF COc1ncc(-c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)cn1 96940045 UVCKCMMREWNFSX-UHFFFAOYSA-N 456.531 4.192 0 1 JIAF COc1ccc(-[n+]2noc(O)c2Cn2c(-c3ccccc3Br)nc3ccccc32)cc1 98083634 AARNFZNMLDPYNF-UHFFFAOYSA-O 478.326 4.493 0 1 JIAF COc1ccccc1N1CC(O)=C(C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C1=O 100756054 WCCJTDFYQABSKJ-UHFFFAOYSA-N 482.533 4.297 0 1 JIAF CN1CCN(CCCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cccc3ccccc23)CC1 104250890 JSEHCGBNJZKSKM-BDYUSTAISA-N 491.035 4.339 0 1 JIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)c(F)c1)[C@H](NCC)CC2 142207854 QHLBSJKIURKQQQ-RCZVLFRGSA-N 464.622 4.477 0 1 JIAF O=C(Nc1ccc(CCN2CCOCC2)cc1C1=CCCCC1)c1ncc(Br)[nH]1 146932482 GVIDGFUDMGAOOH-UHFFFAOYSA-N 459.388 4.257 0 1 JIAF COCCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696351 WWDCINWWJYRJFZ-FGZHOGPDSA-N 455.576 4.322 0 1 JIAF O=C(NCc1nnc2n1CCC2)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710408 FMETUUJKGDCDMN-IBGZPJMESA-N 473.558 4.469 0 1 JIAF Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(Cl)c([C@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 220650829 VTAUITWZZNYEHW-HKMRUAMVSA-N 472.826 4.091 0 1 JIAF Cc1cc(OCC2CC2)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1 223558650 WXNCHWJYOUAHGQ-PGRDOPGGSA-N 498.452 4.401 0 1 JIAF Nc1nc(N[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 253691902 UBXIONVVXZONJI-UAPYVXQJSA-N 461.591 4.314 0 1 JIAF COc1ccccc1N1CCN(C[C@@H](O)CCn2cc(-c3ccc4c(c3)Cc3ccccc3-4)nn2)CC1 473106906 ZDGYKEJTDUCVRG-VWLOTQADSA-N 495.627 4.098 0 1 JIAF COC(=O)c1ccc(Oc2ccc3nc(CS(=O)(=O)NC4CCC(C)CC4)[nH]c3c2)cc1 586952485 GTWQZZJEPLYCRQ-UHFFFAOYSA-N 457.552 4.140 0 1 JIAF COC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1OC 586959968 MADXCXRHBAVRFL-YSGRDPCXSA-N 469.563 4.053 0 1 JIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl 586963279 GRQHZPCSMUDIRK-UHFFFAOYSA-N 455.927 4.119 0 1 JIAF CN1CCN(c2ccc3nc(/C=C/c4cc(Br)c5c(c4)OCCO5)[nH]c3c2)CC1 587000579 IABILDUSNWARBH-GORDUTHDSA-N 455.356 4.019 0 1 JIAF Cc1nn(CCC(=O)N2CCOCC2)c(C)c1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105300 XHRCFYWPLWJGOX-UHFFFAOYSA-N 466.541 4.175 0 1 JIAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(C2CC2)n1 587232615 WEYJJIOMIFCSIS-UHFFFAOYSA-N 463.582 4.359 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(C(c4nnc(C)o4)=COc4ccc(Br)cc41)[C@@H](C2)C3=O 587419966 VHIBGAUENIIVMY-OYHNWAKOSA-N 467.275 4.226 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C(=O)OC)Oc2ccc(Br)cc21 587460327 TURCSXGVUBFTKD-DENIHFKCSA-N 461.308 4.292 0 1 JIAF Nc1ccc(O)c2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577308 KBHUKVCKQUMSCN-HOFKKMOUSA-N 451.434 4.130 0 1 JIAF CC(C)OC(=O)N1CCC(n2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CC1 587582641 QPRAUSCKZBXAFS-RCZVLFRGSA-N 477.517 4.474 0 1 JIAF Cc1ccc(S(=O)(=O)n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587606879 IYJIQCJUOAEGHY-WIOPSUGQSA-N 461.495 4.442 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)/C(=C\c3ccccc3)NC(C)=O)c(=O)c3ccccc23)c(O)c1 587666365 DOOPNQUHTLDLJY-KOEQRZSOSA-N 496.567 4.433 0 1 JIAF COC(=O)[C@]1(c2cccc(Br)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587682115 UGPVDDUKRVPAOR-XTZNXHDOSA-N 457.137 4.302 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2cccc(C(F)(F)F)c2)N1 587713261 MUDNTMXVHKLNPW-BBATYDOGSA-N 480.321 4.429 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)c(N)c12 587744715 IDCXDBIDEBKZEP-YDGUKXNOSA-N 481.321 4.239 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2CN(C(=O)OCc3ccccc3)CCO2)N1 587765788 DJYNRNYLNOTPAT-ZOUOIUENSA-N 477.374 4.375 0 1 JIAF CCCCn1nc(C(F)(F)F)cc1[C@H]1N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962624442 CJMXSLGPQHGAGY-BBRMVZONSA-N 451.367 4.289 0 1 JIAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@](c2cccc(CN3CCCC3)c2)(C2CC2)N1 962647078 XPYFTMFDILDHDQ-ISKFKSNPSA-N 460.496 4.434 0 1 JIAF COc1cccc(I)c1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962732322 ZNUANYQAZADWHV-CJNGLKHVSA-N 461.221 4.035 0 1 JIAF CSc1ccc([C@]2([C@H]3CCC[C@@H](C(=O)O)C3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962930822 MOXQSDVSTCHRPM-BNIKKZEQSA-N 452.620 4.391 0 1 JIAF O=C(O)c1ccc(C2(NC(=O)[C@@H]3C[C@H]4C[C@@H]4CN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 1772653097 BEUQPJMSVYNQEM-OPYAIIAOSA-N 458.480 4.420 0 1 JIAF CC(C)(C)c1cc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)no1 1857553908 FJCVQMSTNYMHPK-UHFFFAOYSA-N 461.474 4.348 0 1 JIAF Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(CO[N+](=O)[O-])c4)CC3)cc2oc1=O 1857558144 NBANFZDFABUAHK-UHFFFAOYSA-N 452.507 4.409 0 1 JIAF COc1ncc(CC2CCOCC2)c2c1C[C@]1(c3ccc(F)cc3F)NC(=N)SC[C@@H]1C2 1857585919 HOIGPFAVELSPMQ-FYSMJZIKSA-N 459.562 4.219 0 1 JIAF COc1cc(NS(=O)(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)c(OC)cc1Cl 1857593775 PPLAUFKLJXTMMA-UHFFFAOYSA-N 456.948 4.183 0 1 JIAF COc1ccc(F)c(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1 1857644400 XWXGKRQCUJICNZ-UHFFFAOYSA-N 490.517 4.135 0 1 JIAF CC1=C[C@H](CNCCN2CCOCC2)[C@H](C(C)C)C[C@@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356302085 LOABNAOCKSARSU-SDHSZQHLSA-N 452.643 4.364 0 1 JIAF CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C 15936670 LKJRMRKJBGSGKG-CWMLTSOLSA-N 499.361 4.228 0 3 JIAF COc1cc(CNC(=O)Nc2nc([C@H](N)Cc3ccc(Cl)cc3)cs2)cc(OC)c1OC 61907828 JXGLPSJPWFLICW-MRXNPFEDSA-N 476.986 4.387 0 3 JIAF COc1ccc(C(C)=O)cc1Cn1c(C)c(C(=O)NCc2ccc(C(F)(F)F)cc2)sc1=O 61930312 AUAPFUXBMMKMGX-UHFFFAOYSA-N 478.492 4.427 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCCN1CCCC1=O 4153483 RDFCHWFPCTYCAZ-ISKFKSNPSA-N 487.959 4.098 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4155191 DAZCAQHSVYPCIU-GEWUYGHSSA-N 474.557 4.426 0 1 JIAF O=C(N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O)c1ccccc1Br 13488277 NATLLCBOVUGLNS-INIZCTEOSA-N 466.129 4.119 0 1 JIAF C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1)C(F)(F)F 13760198 GXSHSLVNXHHNQC-NRFANRHFSA-N 464.465 4.465 0 1 JIAF COC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 28347904 XIAQRAMGKZHVGC-KAGYGMCKSA-N 463.603 4.360 0 1 JIAF C=Cc1cccc(C(C)(C)[C@H](NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)c1 28398160 JVRNGBZKZYCTJR-NKFIOLHFSA-N 499.696 4.240 0 1 JIAF Cc1cc(-n2cc3c(n2)CC[C@H](NC(=O)c2ccc4c(c2)NC(=O)CS4)C3)c2cc(F)ccc2n1 28817405 IHYSMQUARKUJAB-SFHVURJKSA-N 487.560 4.200 0 1 JIAF Clc1ccc2/c(=N/CCCN3CCN(CCCNc4nc5ccccc5[nH]4)CC3)cc[nH]c2c1 28822349 QUDJMRFALGVABO-UHFFFAOYSA-N 478.044 4.108 0 1 JIAF COc1cc(C2=NN(C(=O)COc3ccc4ccccc4c3)[C@H]3CCC[C@@H]23)c(C)cc1OCC(=O)O 35003038 UQXDCNULPIABNZ-GGAORHGYSA-N 488.540 4.414 0 1 JIAF CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1 45259650 ZGQRBMJYBGTTBC-UHFFFAOYSA-N 461.610 4.443 0 1 JIAF COc1cccc(-c2nc3c(-c4ccc(Cl)cc4)n[nH]c3c(=O)n2NC(=O)c2ccccc2)c1 49089352 LOLVHLMPATUAGT-UHFFFAOYSA-N 471.904 4.500 0 1 JIAF COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2cccc(OC)c2)CC1 72124333 RORMPOQGQPWLOK-UHFFFAOYSA-N 465.377 4.187 0 1 JIAF O=C(O)c1cncc(-c2ccc(N3CCC(Oc4c(F)cc(F)cc4Br)CC3)nn2)c1 82154362 WNRSVXZOLVGDGF-UHFFFAOYSA-N 491.292 4.325 0 1 JIAF O=C(NCCCN1CCCC1)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 82180791 AYNBNLMQPIWZCL-UPVQGACJSA-N 455.643 4.197 0 1 JIAF Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1C(F)(F)F)CC3 82196047 IKAUJWWDYVRCGV-UHFFFAOYSA-N 452.436 4.146 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)cc1 84727411 WDFFLXFFHBJWEL-HSZRJFAPSA-N 472.936 4.380 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1ccccc1F)[C@H](CO)N2 95599758 NLULXTRRVAWLHF-WSUBETFTSA-N 468.550 4.040 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95716286 KSDXIMXOHJRZIS-XHNVNVPESA-N 467.585 4.140 0 1 JIAF O=C(Nc1ccccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873879 UUKGUSUARHZAIY-GSDHBNRESA-N 460.553 4.344 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1 95877198 TYDVUMQVQAFQQR-ZGIBFIJWSA-N 490.669 4.417 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(-c4cccc(F)c4)[nH]c3c2)c1F 96937595 ZBKPMNHXDDQISP-UHFFFAOYSA-N 489.479 4.446 0 1 JIAF Cc1cccc(C)c1-c1nc2c(c(N3CCC[C@@H](O)C3)n1)CN(c1cc(C(C)C)nn1C)CC2 149148283 OYSIHXDDIDVBJK-HXUWFJFHSA-N 460.626 4.141 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CCC2)CC[C@]341 169365584 UBWFIYNSACRSOO-WVUDGLCYSA-N 489.656 4.117 0 1 JIAF CN(C)c1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F 169704637 XHDFAXDNSZQVBD-UHFFFAOYSA-N 473.434 4.347 0 1 JIAF O=C(O)CCCCCCCOc1ccc(NC(=O)[C@@H]2C(=O)CN(c3ccccc3Cl)C2=O)cc1 169717329 ZHOSMIQXHZCTEZ-QHCPKHFHSA-N 486.952 4.315 0 1 JIAF CC1=Nc2ccnn2[C@H](c2cccc(Cl)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720840 NJZRLDZULTUHCN-XZOQPEGZSA-N 451.933 4.336 0 1 JIAF CCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCN2CCCC2)CC1 219733867 YHXSFEKLXZCQNP-UHFFFAOYSA-N 493.631 4.248 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cc(F)cc(F)c3)cc2[nH]1 225945346 HTYMDARZTPCNHJ-SHZVTRLKSA-N 478.455 4.430 0 1 JIAF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3c(O)nc(O)nc3[nH]2)cc1 586962490 FPVCLVLDCJBIGM-HNNXBMFYSA-N 475.571 4.051 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340996 XKPSGWQLLGYVHM-UMXIMWEHSA-N 464.449 4.431 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](OCC)[C@]12CCCN(C(=O)C(F)(F)F)C2 587462734 RSSZKXYWMMKMNB-VLCRHTCISA-N 455.473 4.029 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(I)ccnc2F)N1 587736895 CIZAKWKXBDSBKA-NXSYQRQQSA-N 465.079 4.351 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cccc(CC(N)=O)c2N)N1 587746898 IQRSEQRSKWHFSA-SHACYNPGSA-N 468.370 4.024 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccc(CC(N)=O)c2N)N1 587750464 UMQFGYXWALGHKX-LFPIHBKWSA-N 468.370 4.024 0 1 JIAF CCOC(=O)/C=C1\CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587767663 JQWYKHUVQXMVCW-HXYNTDRUSA-N 497.405 4.448 0 1 JIAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2c(Br)ccnc2Br)N1 962626018 DMMYSHRHUDRZEZ-WCQYABFASA-N 496.077 4.194 0 1 JIAF O=C(COc1ccccc1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12)NC[C@H]1CCCO1 962639583 LMGARTZXZGJIOZ-DLSWINDVSA-N 497.639 4.197 0 1 JIAF CSc1ccccc1[C@@]1(c2ccc(CN3CCOCC3)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962926564 XIAKIKVJEGVQRT-LSYYVWMOSA-N 492.616 4.271 0 1 JIAF COc1ccc(C(=O)[C@@H](Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2ccc(OC)cc2)cc1 1772653481 RDSBTYKEGLGSBY-QHCPKHFHSA-N 471.513 4.379 0 1 JIAF Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5CCC(C)CC5)cc4)ncc3n12 1857579003 LXCKMUCSMUILSW-UHFFFAOYSA-N 458.570 4.238 0 1 JIAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CN(Cc1c[nH]c3ccc(Cl)cc13)C2 1857638328 PXTJBSMOFROTGA-QHCPKHFHSA-N 476.024 4.297 0 1 JIAF CN1CCN(CCOc2c(OCc3ccccc3)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 1857640088 UCHHNXAZENBHID-UHFFFAOYSA-N 486.568 4.371 0 1 JIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1F 1857743737 BWODMQAKKPEJGH-CJKMCJCZSA-N 472.007 4.480 0 1 JIAF O=c1ccc(C=Cc2ccc(Cl)cc2)c2n1C[C@H]1C[C@H]2CN(S(=O)(=O)c2ccccc2)C1 2356747314 IYNGXYVZAARSBN-FPOVZHCZSA-N 466.990 4.480 0 1 JIAF C[C@@H](CCC(=O)Nc1cccnc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356754492 HSMGNWTYAUFARC-JTGQUGGESA-N 484.681 4.398 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc(C=O)c(C=O)c2O3)C1(C)C 2356833292 IFMKCDOLZBVXTP-ULWIEWKKSA-N 486.561 4.037 0 1 JIAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 771977 PXZDXPGEDFSAEF-UCLAIMLFSA-N 469.738 4.221 0 1 JIAF Cc1ccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 3648356 CJLZVEIWGVHXFY-UHFFFAOYSA-N 450.541 4.301 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4053204 LMMQDNISMADOIP-RMTZWNOUSA-N 453.542 4.230 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4153868 OXVYNJXSOILYPA-OKQKXCLKSA-N 462.949 4.493 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(F)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13473834 VXVAWHKBSBDUDI-LVEBQJTPSA-N 493.487 4.365 0 1 JIAF CC(=O)Nc1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1 13487924 SEQPSYZYWRUUHP-KRWDZBQOSA-N 465.403 4.251 0 1 JIAF Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CC(=O)N(C)C)c1C 13492869 LZJBWBJQATUAPH-UHFFFAOYSA-N 480.546 4.045 0 1 JIAF CCOP(=O)(OCC)c1ccc(NC(=O)[C@H]2Cc3cc4c(cc3C(=O)[C@H](C)S2)OCO4)cc1 13556816 INKMUJCXPYLPSU-LHSJRXKWSA-N 491.502 4.175 0 1 JIAF COc1cc(O)c(C(=O)O[C@H]2C[C@@]3(C)C2=C(CO)[C@H](O)[C@H]2CC(C)(C)C[C@H]23)c(C)c1Cl 14681171 OMAGQTXDHXASNM-MFZKMIKHSA-N 450.959 4.014 0 1 JIAF endogenous,in-man CCN(C(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1)c1cccc(C)c1 15726362 WRRWUDUFIGQNTQ-UHFFFAOYSA-N 464.566 4.327 0 1 JIAF O=C1NCN(c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2 28564051 VWWCTDHSGVMZPL-RCZVLFRGSA-N 457.977 4.038 0 1 JIAF CN(C)C1CCN(C(=O)OC[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 28880309 OMLZOUCHAGNANH-OAQYLSRUSA-N 492.041 4.013 0 1 JIAF CC(C)CNC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)NCC(C)C 29347520 FCURVSKSHXIQJK-CLJLJLNGSA-N 466.666 4.390 0 1 JIAF CC(=O)Nc1ccc(OC(=O)CNC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1 45389422 DPBBAMULBBJNIT-UHFFFAOYSA-N 472.423 4.138 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72108081 TWDSYKIINURWKN-QLBJFCOMSA-N 466.541 4.390 0 1 JIAF C[C@@H](NC(=O)C1(NC(=O)c2cncc(O)c2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F 72110849 HLJHFKBGERUYAG-CQSZACIVSA-N 493.926 4.058 0 1 JIAF CCc1nn(Cc2ccn(CC)n2)c2cccc(NC(=O)c3cnc4cc(-c5cnn(C)c5)ccn34)c12 72315536 LBXXOGDHNJALPH-UHFFFAOYSA-N 493.575 4.164 0 1 JIAF CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(c4ccc(Cl)cc4)CC3)cc2CC1 73196513 GREJAOWRCXFATJ-UHFFFAOYSA-N 454.014 4.072 0 1 JIAF CCN(CC)CCCNc1nc(NCc2ccc3c(c2)OCO3)c2cc(OC)c(OC)cc2n1 82124920 HJERQMOEVKWXHI-UHFFFAOYSA-N 467.570 4.132 0 1 JIAF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCCOC)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143647 FBUNWYHZQPBLTI-MSOLQXFVSA-N 486.613 4.269 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82198189 NTIWCXQXSDEPHC-GMQQYTKMSA-N 480.649 4.206 0 1 JIAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@@H](C(C)C)N3)cc1 82206088 GGAIUPFTKWJISV-VWLOTQADSA-N 497.599 4.232 0 1 JIAF COc1cc(CC[C@H](O)C[C@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OC)c1O 85595718 MILCVWHBKXBNOO-UNMCSNQZSA-N 490.593 4.088 0 1 JIAF biogenic,in-vitro CCCCN(C(=O)Cc1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1 95560525 HOTURMGVUAZZCJ-UHFFFAOYSA-N 464.591 4.097 0 1 JIAF O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cc(F)ccc1F 95572058 BJFLRBLSVACLLD-HXUWFJFHSA-N 458.530 4.063 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)CC1CCCC1 95700723 DPJKDVHRAOEIMP-XHNVNVPESA-N 469.601 4.230 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 95708760 ICWDWFFDSRPFBF-XFAGBWLFSA-N 496.583 4.172 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCC2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95725799 VYONLYPSEQJDHC-HHJKRLRDSA-N 469.601 4.230 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21 95878266 IUWZBQSANHFIMZ-RVSNTGDXSA-N 456.514 4.170 0 1 JIAF CCc1ccc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 96907446 ARHVTCINCFVQFC-FQEVSTJZSA-N 470.533 4.132 0 1 JIAF CC(C)(C)c1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(Br)cc2)CC1 103254522 AMYOAACFWFWWTC-OAQYLSRUSA-N 491.470 4.325 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104632790 CKHJJTBCXOHINQ-MSKXWXKASA-N 468.638 4.334 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 104645916 PWGWENSINLYWEH-RZDWPUGNSA-N 494.632 4.040 0 1 JIAF Cc1ccc(-n2nc(C(C)(C)C)cc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1 113489340 HTECDRIENZANGA-KRWDZBQOSA-N 486.613 4.409 0 1 JIAF C[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ccc(F)cc1 143788346 JIXAJULNQLHUDT-HZPDHXFCSA-N 453.489 4.279 0 1 JIAF CC[C@@H](C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 144184302 SCUZRXYBTFGNNJ-GOSISDBHSA-N 485.592 4.328 0 1 JIAF CC(C)(C)OC(=O)N1CCC(c2coc3c(N4CCc5cc(S(C)(=O)=O)ccc54)ncnc23)CC1 148543252 DBYKBZFYJFJRCK-UHFFFAOYSA-N 498.605 4.435 0 1 JIAF O=C(C[C@]1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(I)cc1 150258104 QRIIDYHUEKDUCU-MRXNPFEDSA-N 462.070 4.011 0 1 JIAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OCCCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707193 MBAUIHJKPCDGDQ-KRWDZBQOSA-N 472.467 4.335 0 1 JIAF O=C1Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS(=O)(=O)C/C=C\CCN1 195523232 RRJASEKAQIQCPY-KXFIGUGUSA-N 495.601 4.085 0 1 JIAF CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21 299861860 MAUGMWIORXNTIA-RUZDIDTESA-N 497.595 4.057 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c(O)nc(S)nc2[nH]1 587142159 LMKFHTQNWPNCEF-GWCFXTLKSA-N 481.937 4.269 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2ccc(Br)c(C)c2[nH]1 587180451 OTUYYGRHSAHGKF-UHFFFAOYSA-N 458.097 4.496 0 1 JIAF CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)([C@@H]1CN(Cc3ccccc3)CCO1)CC2=O 587474648 GVVJUSHSTAXOJM-WDNOUEQQSA-N 450.579 4.025 0 1 JIAF CS(=O)(=O)C[C@]1(c2ccccc2C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545260 HADNHEUBGKVODW-SIKLNZKXSA-N 478.444 4.313 0 1 JIAF O=C(O)C1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(Br)cc2O1 587548145 SGEDELPUVYWAEB-CVDCTZTESA-N 481.254 4.373 0 1 JIAF O=C(O)C1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(Br)cc2O1 587548147 SGEDELPUVYWAEB-XXBNENTESA-N 481.254 4.373 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(F)ccc(Br)c12 587570223 NOOSKCBQIGTDGK-IIBYNOLFSA-N 456.223 4.103 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)F)(c2ccc3c(c2)OCO3)N1 587715537 CDBKNQVJUZLIGR-WVDJIFEKSA-N 456.258 4.319 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(-c3cccc(F)c3)nn3cc[nH]c(=O)c23)N1 587727132 AQDUXUJGRKDLOJ-BIBXISHDSA-N 471.305 4.354 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@H](C)C(=O)N(C)C 587742449 RKJSLAZCBFRAAT-SOHPYSCWSA-N 479.390 4.466 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(N)cc1C(=O)c1ccc(N)cc12 587747776 RYRBDUPFELDAEW-BSNNYGBQSA-N 452.327 4.123 0 1 JIAF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587770535 QSGZJXJDPAGBHN-JFUMZLFPSA-N 485.394 4.280 0 1 JIAF COc1cc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587808847 QYDMYNDQFKREOK-IPQOISQHSA-N 482.346 4.257 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587840113 JNLXQYQBPZSKIK-OAHLLOKOSA-N 467.404 4.111 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O 587872618 PNKOQFYXIMDFEU-UHFFFAOYSA-N 451.527 4.131 0 1 JIAF NC(=S)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cc2ccccc2nc1N1CCOCC1 653718822 OBADSWZRERRQAI-OAQYLSRUSA-N 451.983 4.120 0 1 JIAF CCOC(=O)C[C@]1(c2cc(F)c(Cl)nc2Cl)NCCc2cc3cccc(OC)c3nc21 963051783 ZHIKOLSMUWFVGK-JOCHJYFZSA-N 464.324 4.427 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)Cn1cnc2sc3c(c2c1=O)CCCCC3 963613575 UZGQZRYAFYFVPY-MQNRADLISA-N 453.608 4.194 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(CCC[C@H]1C(C)=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772840 AQKHERDZLOQNEB-DCFHFQCYSA-N 460.530 4.037 0 1 JIAF O=C(NCCN1CCSCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772578655 AEILYCTZEASSPH-UHFFFAOYSA-N 462.497 4.220 0 1 JIAF Cc1cc(F)ccc1Oc1cc(Cl)ccc1C(=O)Nc1ccn(COP(=O)(O)O)c(=O)c1 1772589849 HOUHLQUOFFLPND-UHFFFAOYSA-N 482.788 4.061 0 1 JIAF CC(C)OC(=O)N1CCC(n2nnc3cc(-c4cc(F)c(C(=O)N5CCCC5)cc4F)ncc32)CC1 1772613318 RPSQVUOAZMEKNE-UHFFFAOYSA-N 498.534 4.189 0 1 JIAF O=C1N(Cc2nc3cc(Br)ccc3n2CCCCO)c2ccccc2C12CSC2 1857632888 WLMULDWGWKEKAO-UHFFFAOYSA-N 472.408 4.103 0 1 JIAF CCn1cc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)NC(=O)C(C)(F)F)ccc32)ccc1=O 1857759385 GFAQUXPHHREEAJ-XDHUDOTRSA-N 480.515 4.487 0 1 JIAF CCN(C(=O)N1CCC(C(=O)c2ccc3cc(C(=O)O)n(C)c3c2)CC1)c1ccc(OC)cc1 1911577156 IIMAZMNSHUIJDI-UHFFFAOYSA-N 463.534 4.426 0 1 JIAF COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1 1911583816 BPRVTQGQMQJYBZ-UHFFFAOYSA-N 464.566 4.306 0 1 JIAF O=C1C[C@@]2(O)C=C(C=Cc3ccc(O)cc3)[C@H]1[C@@H](c1ccc(O)cc1)[C@@H]2c1cc(O)cc(O)c1 2356341520 QUEXSCXHRATYBJ-VIJSPRBVSA-N 456.494 4.350 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](O)[C@@H]([C@H](C)[C@H]5CC[C@H](C)CN5)[C@@]4(C)[C@H](O)C[C@@H]32)C1 2356441046 BXYYWRQHTUMIRK-HUXQANCGSA-N 473.698 4.463 0 1 JIAF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@H](OC(=O)C=C(C)C)C[C@H]2OC(C)=O 2356589980 ZOAGTJVVEQNBQS-NHCUHLMSSA-N 473.522 4.003 0 1 JIAF CC(=O)[C@@H]1C[C@@]2(C)[C@H](CC[C@]3(C)Oc4cc(O)c5c(c4C[C@H]32)C[C@H](C)OC5=O)C(C)(C)C1=O 2356735511 DPIJZZQCJNEDHA-AUIIKQIDSA-N 454.563 4.424 0 1 JIAF Cc1cc(OCC(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2123356 YVHAYTCMQXTSLA-UHFFFAOYSA-N 477.557 4.387 0 3 JIAF biogenic COc1ccc(F)cc1-c1cc(NC=O)c2ncc(-c3cc(OC)c(OC)c(OC)c3)n2c1 61927242 KEJUWAZNDNMWJN-UHFFFAOYSA-N 451.454 4.410 0 3 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCC(C)(C)CO 768930 BRQPOUDRJMPWIN-UYAOXDASSA-N 495.801 4.338 0 1 JIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCOc1ccccc1 4044648 RAJDUQXQNZHITA-AHKZPQOWSA-N 473.573 4.438 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(O[C@H](C)C(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O 13678703 JJIOOGLZSLOLRQ-GOSISDBHSA-N 474.561 4.384 0 1 JIAF COC1=CC(=O)N(C(=O)[C@H](C)[C@@H](CCCCC(Cl)(Cl)C(C)(Cl)Cl)OC(N)=O)[C@@H]1C 14594396 RYDJXLMYSWZJPD-IJLUTSLNSA-N 492.227 4.302 0 1 JIAF biogenic Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)nc12 28703492 KOLLAAGGKODJFJ-HXUWFJFHSA-N 460.925 4.211 0 1 JIAF COc1ncccc1CCC(=O)N1CCC(NC(=O)[C@@H](c2ccccc2)C2CCCCC2)CC1 28818788 JFRBWKFDDQARII-SANMLTNESA-N 463.622 4.494 0 1 JIAF O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2C[C@@H](O)c2ccccc2)CN1C1CCCCC1 29465997 NEILBPDFABZDBR-XMMPIXPASA-N 468.557 4.185 0 1 JIAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](C(=O)N1CCOCC1)c1ccccc1 38149626 CWFLKUZQTTZOMJ-LJQANCHMSA-N 490.444 4.425 0 1 JIAF O=C1c2ccccc2[C@](N[C@@H](CO)[C@@H](O)c2ccccc2)(c2ccccc2)N1Cc1ccccc1 40575927 JAWSNXONTCNKDG-XEVVZDEMSA-N 464.565 4.228 0 1 JIAF COCCCN(Cc1ccccc1-c1ccc(CN2CCNCC2)cc1)C(=O)Cc1ccccc1 40901045 WPGPHIGIXSOWEF-UHFFFAOYSA-N 471.645 4.367 0 1 JIAF O=C(COc1cccc(F)c1C(=O)N1CCC[C@@H]1C1CCCCC1)N[C@H](CO)Cc1ccccc1 49071660 BTAANEGWJUYKJQ-LADGPHEKSA-N 482.596 4.109 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4cccc(Cl)c4)ccc3nc2-1 71329270 YLBRVPSEDWWLHS-SANMLTNESA-N 458.901 4.400 0 1 JIAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178965 NXTRNKVVHNQNFS-UHFFFAOYSA-N 482.510 4.379 0 1 JIAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@@H](c1ccccc1)CN2 82210160 YYDNFWNSESCOTN-HXUWFJFHSA-N 464.591 4.044 0 1 JIAF Nc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1 84654034 OVSFRNHGVCEDQP-IBGZPJMESA-N 474.344 4.018 0 1 JIAF CC(C)OC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C 95678765 JTQSYHMCCHKQKK-UMEGOILYSA-N 468.594 4.188 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C 95688696 FNWJNXZWDLFJNZ-OUDXUNEISA-N 479.621 4.041 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95702399 DMMXCSAWZFJMNJ-XKKULULISA-N 499.611 4.244 0 1 JIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5F)C[C@H]34)cc2)c1 95877178 AYZWBNSPUGXEJF-STROYTFGSA-N 494.632 4.415 0 1 JIAF Cc1ccccc1-c1nn(-c2ccc(OC(F)(F)F)cc2)cc1CNCCN1CCN(C)CC1 96938568 INKOMKBPGAZMNP-UHFFFAOYSA-N 473.543 4.083 0 1 JIAF CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](n1c(C)nc3c1CN(C(C)C)CC3)C2)c1ccccc1 101391267 AHAJYBOHYHQINR-QUMGSSFMSA-N 463.670 4.393 0 1 JIAF CCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2cccc(F)c2O1 143560255 WAONBWFFCICMHL-HXUWFJFHSA-N 456.518 4.370 0 1 JIAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2ccc(Cl)cc2Cl)c1 147524467 BRUXMZBCOXWVKZ-UHFFFAOYSA-N 457.360 4.109 0 1 JIAF CO[C@H]1C[C@]23C[C@H]([C@@](C)(O)C(C)(C)C)[C@@H]1[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5 238730523 VSFFNIFTCSZVHK-DMNYCVIOSA-N 467.650 4.270 0 1 JIAF world CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O 255197441 AYDKOFQQBHRXEW-BTPDVQIOSA-N 490.725 4.054 0 1 JIAF Oc1cc(O)nc(SCc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)n1 586967352 YGMUYZYCDMECQJ-UHFFFAOYSA-N 459.325 4.398 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)nc2c1 587037157 FGHWPRSYDSCPFD-SNVBAGLBSA-N 490.383 4.250 0 1 JIAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(C(N)=O)cc3[nH]2)cc1OC 587057779 RKABTWTYLMLGOJ-UHFFFAOYSA-N 450.882 4.252 0 1 JIAF CCOc1ccccc1[C@@](N)(c1nc2c(I)cnc(Cl)c2[nH]1)C(F)(F)F 587091066 AQPHSJQFNGQIMW-OAHLLOKOSA-N 496.658 4.379 0 1 JIAF O=S(=O)(c1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2c1)C(F)(F)F 587126754 GGGPGGRHBWOAFY-UHFFFAOYSA-N 450.320 4.298 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344778 NOXHGCLDOKOHMG-ZJEXDUHMSA-N 485.508 4.059 0 1 JIAF COCOc1ccc([C@@]2(c3ccccc3OCOC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587443682 OZOFBALKUSWFHU-AMGIVPHBSA-N 462.498 4.352 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1cc(I)nc3c1OCCC3)CC2=O 587471096 ZCYYFIZMHDXCNI-KRWDZBQOSA-N 465.287 4.376 0 1 JIAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587589591 VTTLYYYUTVGXCK-VGYIUAJSSA-N 483.517 4.055 0 1 JIAF NS(=O)(=O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1 587608408 QKMJFRNDRQUOGP-ZJSXRUAMSA-N 463.467 4.003 0 1 JIAF CC1(C)C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(OCC(=O)O)cc2O1 587617962 RXEASRHDIOXKDU-NVQXNPDNSA-N 462.454 4.274 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(CO)N(C)C=C2OCc2ccccc2)N1 587761190 TVBAZCLFBNHPGA-WNSKOXEYSA-N 459.359 4.198 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763479 ZLVVADSVWHLLMU-JFUMZLFPSA-N 485.394 4.138 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\N(C)C)([C@H]2CN(Cc3ccccc3)CCO2)N1 587770738 SXDYMDHMCXARFE-XXYXGNCPSA-N 488.445 4.294 0 1 JIAF O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cc(-c4ccncc4)cn3)cc2)c2cccnc12 653783788 SPYKOYGHUURXMU-BDYUSTAISA-N 492.583 4.366 0 1 JIAF COCCOc1cccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c1 963150621 GDQQLIHUGZLOMZ-AREMUKBSSA-N 462.546 4.099 0 1 JIAF COc1ccc([C@]2(C3CCNCC3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963180473 LVFZCHXHRUBUKL-SBUREZEXSA-N 498.929 4.218 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)([C@@H](O)c5ccccc5)C4)cc23)ccn1 1772603700 KFWTYLMHHSBSTI-NKPLSRDGSA-N 456.546 4.070 0 1 JIAF CC(=O)c1cccc(N2C(=O)CN(c3cccc(C(F)(F)F)c3)C[C@@H]2C(=O)NC2CCCC2)c1 1772643311 NBMWLMDVYYBXCT-JOCHJYFZSA-N 473.495 4.189 0 1 JIAF CN(CCNCCCc1ccc(-c2cccnc2)cc1)S(=O)(=O)c1cccc2cnccc12 1857596332 NOUVNTDSKRYUTD-UHFFFAOYSA-N 460.603 4.140 0 1 JIAF COc1ccc(Cc2nc(O)c3c(CO)nn([C@@H](C)c4ccc(C(F)(F)F)cc4)c3n2)cc1OC 1857759495 MEPMCEHTFJLFGU-ZDUSSCGKSA-N 488.466 4.260 0 1 JIAF CC(C)(C)OC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCCC2)cc1 1911580963 VXVKEVGYFUJMLE-HSZRJFAPSA-N 466.578 4.293 0 1 JIAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CCCC3)c3[nH]c(=NCc4ccccc4)sc3C[C@@H]12 2356304666 XOSOURYIWSDYCN-UHFLUVHDSA-N 497.705 4.042 0 1 JIAF CC(C)(O)[C@H]1CC[C@@]2(CO)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(CO)[C@@H](O)CC[C@]43C)[C@H]12 2356395224 NLPJYKHHHISYNB-UGGQNRSRSA-N 492.741 4.135 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc(OC)c(OC)cc2-c2c(ccc(OC)c2OC)C[C@H]2C(=O)OC[C@@H]12 2356699384 QMOKBKGBBBPRIE-KHCICDEESA-N 482.529 4.284 0 1 JIAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CCC(C)(C)[C@@H](OC)O4)c3O)NC(=O)[C@H]2OC)cc1 2356834402 KMVGZHAXSWPDLJ-VVDBAWRFSA-N 497.588 4.185 0 1 JIAF Cc1cccc(Cn2c(=O)n(-c3ccc(CC(=O)NCc4ccco4)cc3)c(=O)c3sccc32)c1 8680523 YRPYSHCFWLKFAW-UHFFFAOYSA-N 485.565 4.023 0 3 JIAF CC(C)C[C@H]1COc2cccc(F)c2S(=O)(=O)N1Cc1cn(Cc2ccc(Cl)cc2)nn1 96020650 PMEBFHXCGNABOU-IBGZPJMESA-N 478.977 4.117 0 3 JIAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)CC1 13470542 WZKOECKNEHAVJL-XVNBXDOJSA-N 492.519 4.332 0 1 JIAF Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N3CC2 13835634 IQZZOLVGBYWFIM-QHCPKHFHSA-N 479.367 4.380 0 1 JIAF CCNC(=O)c1noc(-c2cc(CC(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 14974922 GVNFOZYVKKSCJY-UHFFFAOYSA-N 479.577 4.200 0 1 JIAF COc1ccc2c(c1)c(CC(=O)NCC(C)(C)CO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 28862791 XRMGAEQKAZUUKD-UHFFFAOYSA-N 487.940 4.193 0 1 JIAF Nc1ccccc1NC(=O)c1ccc(C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1 28951651 JCNLBLKOFBQIBL-UHFFFAOYSA-N 492.579 4.238 0 1 JIAF CC1=CSCC(=O)N1[C@@H]1C[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](COC(=O)c2ccc(C)cc2)O1 29341182 QEYMDJSYELLUQJ-AKFKNWHVSA-N 481.570 4.238 0 1 JIAF COc1cc(/C=C\NC(=O)[C@@H]2CCCN2C)c(Br)c(Br)c1Br 34194842 GBMTWUQCIKSBFB-OMMCCPJFSA-N 497.025 4.164 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cccc(F)n3)cc2)CC1 35242330 VUBGTPVVYQBGQN-UHFFFAOYSA-N 462.569 4.229 0 1 JIAF O=C(NCCCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O)OCc1ccccc1 40420671 CVDKJHCVSLFIMB-SFHVURJKSA-N 453.322 4.273 0 1 JIAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@H]4OCCC[C@H]4O)c(C)c3oc2=O)ccc1O 71316476 HCWUUHNLNCCTRP-AJTFRIOCSA-N 479.529 4.444 0 1 JIAF CC(C)CCc1ccc([C@@H](O)CNc2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)cc1 73222676 AZFQETDAYCBMAV-IHLOFXLRSA-N 492.660 4.484 0 1 JIAF CC[C@H](CO)N(Cc1ccc(O)c(OC)c1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12 82047206 RZZCAPLDRZUNGX-ZJPNFALFSA-N 457.611 4.288 0 1 JIAF CCCCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82069236 JBGPDSOFXBOQGB-JOCHJYFZSA-N 450.535 4.351 0 1 JIAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)C1 82125295 AKFBRAVATGZCAI-KRWDZBQOSA-N 483.638 4.405 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCCc3ccc(F)cc3)c3cc(OC)c(OC)cc3n2)CC1 82130907 BMRHYPXBKYOALJ-UHFFFAOYSA-N 482.556 4.220 0 1 JIAF CC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(NC(=O)c3ccccn3)cccc2C1=O 95872365 NRZMZICNKIXMEO-PGRDOPGGSA-N 496.608 4.449 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCN1CCN(C)CC1 104267837 ZZOBKAKIAWVEQU-XZOQPEGZSA-N 467.029 4.247 0 1 JIAF C[C@@H](Nc1cccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116739665 IVYAIBQEVNDQHZ-CQSZACIVSA-N 473.932 4.297 0 1 JIAF COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC 141662179 NJFLOSBXZAQKTA-GOSISDBHSA-N 473.573 4.435 0 1 JIAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(C6CCN(C)CC6)cc5[nH]4)c3N)ccc2[nH]1 150118750 RBZPOZTUZQJYKH-UHFFFAOYSA-N 453.550 4.161 0 1 JIAF COc1cc([C@H]2NC(=O)N=C(C)[C@H]2C(=O)OCC(F)(F)F)ccc1OCc1ccccc1 169729897 KTTHPFBQJHKKKN-RTBURBONSA-N 450.413 4.221 0 1 JIAF COCCNc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3C)nn2)c1 199372117 UQMMDSQNHSNVLU-UHFFFAOYSA-N 475.553 4.234 0 1 JIAF CCCCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1 218072066 UHSQGUBENZYNJX-UHFFFAOYSA-N 494.665 4.232 0 1 JIAF C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cccnc4)CC3)cc2)[C@H]1CC(=O)O 219625725 AESDZOKSLPFBJN-YWZLYKJASA-N 462.472 4.347 0 1 JIAF O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1cn(-c2ccccc2Br)nn1 299861921 MDWQRGNLECGOBY-LZSLGQGWSA-N 454.280 4.071 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299879907 LKWVFPUIFYBPCF-NIYJGHKDSA-N 473.573 4.093 0 1 JIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(Cl)c(Br)cnc2[nH]1 586953936 TYPODBCPAHGBFN-UHFFFAOYSA-N 470.761 4.298 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@H](OC(C)=O)[C@@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1 587408780 OGNGRNDACBPZTA-UIOOFZCWSA-N 465.502 4.357 0 1 JIAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CCC3=Cc4nc5nc(O)nc(O)c5cc4C[C@@]3(C)[C@@H]21 587560733 FGIOXORVGPOGHH-ARDOQTMESA-N 491.588 4.365 0 1 JIAF CS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587605459 CQHCSSJIMWPLGP-GHTZIAJQSA-N 475.316 4.261 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(Cl)ccc12 587700152 RWOGYRMREYWMGV-CFMSYZGJSA-N 451.723 4.438 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(CO)cc12 587828097 RNRGAFRTJJKIMR-YEBMWUKDSA-N 452.323 4.451 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)N1 587855423 GBQNNTXTWLIBMP-QKVFXAPYSA-N 475.387 4.106 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cn2cc(Br)ccc2n1 587866537 GASNPGOZEIHWJQ-UHFFFAOYSA-N 466.217 4.071 0 1 JIAF O=C(O)COC1CCN(CCN(C(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 653853388 XESCYERDSDJENV-UHFFFAOYSA-N 451.350 4.206 0 1 JIAF CCC(=O)Oc1[nH]c(C)c([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1C 963172851 DPGJERSXXDOOSD-RBZFPXEDSA-N 458.864 4.482 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(CCOC[C@@H]2OCc2ccccc2)N1 963191177 YXKUAIVTJQATJY-XGHQBKJUSA-N 455.860 4.159 0 1 JIAF COc1ccc(C(=O)C[C@]2(c3ccc(OC)cc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963226418 DUKJUBPXHMQUIT-GGXMVOPNSA-N 482.536 4.368 0 1 JIAF CCOC(=O)CCCC[C@]1(c2ccccc2OC(C)=O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963227106 FKVWWNBQUUAGEX-RBJSKKJNSA-N 490.556 4.126 0 1 JIAF COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCN2C=CC(=CN=O)C=C2)cc1 1772578571 XPZRKONHMIBOCA-UHFFFAOYSA-N 454.571 4.102 0 1 JIAF O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc([C@@H]2CCOC2)c1 1857766775 AVGZVNRRKZUYJJ-NIJXNBFTSA-N 463.622 4.457 0 1 JIAF CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 2356580041 KAZXLFVXZATPTP-KBRRSMIASA-N 498.627 4.228 0 1 JIAF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@H]([C@@H](CC(=O)CCc2cc(OC)c(O)cc2CNC)OC(C)=O)C1 2356866405 WPAUHKFCMBFSEO-WANLVOGUSA-N 484.637 4.397 0 1 JIAF CN1CCN(c2ccc(Nc3cc4[nH]c(-c5ccc(C(=O)N(C)C)cc5)cc4cn3)cc2)CC1 82079098 YTEVMDLXKPAEFV-UHFFFAOYSA-N 454.578 4.427 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 771593 BLUWVZBENGBKET-PFATUAPWSA-N 463.578 4.085 0 1 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccccc1F 791107 CECCOMUTRIHTIH-AHWVRZQESA-N 496.623 4.302 0 1 JIAF COC(=O)c1ccccc1C[C@]1(C(=O)OC)C=C[C@H](C)[C@@H](c2ccccc2)N1C(=O)C(F)(F)F 8682231 DUISITMLSSIDRX-YFBXQHAESA-N 475.463 4.266 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3cccc4ccccc34)=NO2)cc1 13489885 POCYFVQCSDCTGD-XMMPIXPASA-N 471.538 4.286 0 1 JIAF O=C1CN(c2ccc(Cl)c(Cl)c2)C(=O)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1 13763646 XWBWCPIKBAPOPH-UHFFFAOYSA-N 454.118 4.458 0 1 JIAF C[C@H]([C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 13863710 NFYHRIITTGWAQV-UZLBHIALSA-N 470.441 4.468 0 1 JIAF CCC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 27759007 HNHMOAQGJVBTST-YADHBBJMSA-N 462.999 4.412 0 1 JIAF COC(=O)c1ccc(C[n+]2ccc(CCC(=O)[C@H]3Cc4cc(OC)c(OC)cc4S3)cc2)cc1 28393387 ICEVKTXKGNOLEX-AREMUKBSSA-N 478.590 4.045 0 1 JIAF NC(=O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 29469083 GFOCXNQTHDSCRO-RBUKOAKNSA-N 462.390 4.126 0 1 JIAF Cc1cccc(NC(=O)N2CCN(c3nc4nc(N)nc(-c5ccc(F)cc5)c4s3)CC2)c1 66263276 XJYDJEIUJVXVBY-UHFFFAOYSA-N 463.542 4.137 0 1 JIAF CC(C)[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82070085 MKGUQVXFLSISSE-XMMPIXPASA-N 476.646 4.345 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187398 BGYVUHJXENJLNI-UHFFFAOYSA-N 464.570 4.361 0 1 JIAF CN1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1 95557111 RWTBFMYLCXHAKG-NRFANRHFSA-N 494.850 4.180 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95690228 WREZSNUYDZQHHD-CUVVAGTFSA-N 479.621 4.155 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95873363 PAYVNEJBARTKTP-VJGNERBWSA-N 498.595 4.245 0 1 JIAF CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2ccncc21 117680805 GTPXWSRXESPRJW-XQUWXSQBSA-N 453.486 4.417 0 1 JIAF CC(=O)N1CCC(Oc2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1 147288955 ORERUAGZVJGPIF-UHFFFAOYSA-N 458.624 4.064 0 1 JIAF Cc1cc(C(=O)N(C)C[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)nn1C 168330524 LPZZORPDSDUMNF-BNDYYXHWSA-N 483.410 4.030 0 1 JIAF COc1ccc(Cn2ccc(-c3ccc(OC[C@@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1 219733349 ODCMWWDABKLZEQ-SANMLTNESA-N 469.585 4.405 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCc2ccccc21 299884537 TYYHJKUFZXVAPR-FXVJXKIMSA-N 484.596 4.228 0 1 JIAF COc1ccccc1N1CCN(C[C@H](O)CCn2cc(-c3ccc4c(c3)Cc3ccccc3-4)nn2)CC1 473106905 ZDGYKEJTDUCVRG-RUZDIDTESA-N 495.627 4.098 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(Br)cc4[nH]3)cccc12 586941746 NSCOYZMUZQUGGV-UHFFFAOYSA-N 459.369 4.023 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)C[C@@H]2CCCC[C@H]21 586957736 DRZIQKPGGVDVFL-DQLDELGASA-N 453.564 4.419 0 1 JIAF Clc1cc2nc(-c3ccc(I)c(I)c3)[nH]c2cn1 587178529 FBQLYFRMYSCPFG-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF CC1=C(c2ccc3nc(/C=C/c4cccc(I)c4)[nH]c3c2)NNC(=O)C1 587185113 XEMKVRBQXGNWRB-VMPITWQZSA-N 456.287 4.093 0 1 JIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587223821 GPAKDCKXPDKATP-OAHLLOKOSA-N 484.965 4.101 0 1 JIAF COc1ccc([C@@]2(CSc3n[nH]c(C)n3)CC(=O)c3cc(C)cc(N)c3O2)cc1Br 587408082 DUFGMKKNIWPSFE-NRFANRHFSA-N 489.395 4.428 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1c(C)nn(Cc4ccc(C)cc4)c1SCC(=O)O)[C@@H](C2)C3=O 587453858 UXQPQWHXHUGGCU-UUOWRZLLSA-N 464.543 4.222 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CC3(C[C@@H]2[C@H]1C(=O)OC)OCC(C)(C)CO3 587481186 AOXPMCDVAUHUAC-JQGXWKKHSA-N 458.551 4.037 0 1 JIAF C[C@@]1(c2ccc(S(=O)(=O)CC(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554025 GMSAWZHEOBCFCU-OFNKIYASSA-N 460.454 4.308 0 1 JIAF Nc1ccc2c(c1N)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587581251 VDNCKRSHHNIVFD-WXVAWEFUSA-N 450.450 4.006 0 1 JIAF CCOc1ccc(-c2nn(-c3nccc(-c4ccn(C)n4)n3)c(=O)c3ccccc23)cc1OCC 587670859 UPOOJJOXOIKVIP-UHFFFAOYSA-N 468.517 4.041 0 1 JIAF COc1cc(Br)c2c(c1)NC(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587682386 LRHRUKLETORTCN-ASCAZGACSA-N 470.136 4.089 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(c3ccc(F)c(F)c3)N=C2C(=O)O)N1 587724422 HVDCNEGVKCWTCC-SBKAZYGRSA-N 466.257 4.070 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@H]2OC2CN(C(=O)OC(C)(C)C)C2)N1 587759301 FRXGVBAQGHUOLJ-CECALHEMSA-N 455.368 4.116 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Oc3ccccc3)cc2)(C(O)O)N1 587829909 YVEFNRNWLAYNAT-PSLXWICFSA-N 458.327 4.469 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)c3ccc(Br)cc32)N1 587845684 RUYGRJOPBIGWHA-XTZNXHDOSA-N 489.204 4.306 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(N1)C(=O)Nc1ccc3ccccc3c12 962928298 XJHVFXUKAYGGSJ-WNCULLNHSA-N 452.466 4.132 0 1 JIAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962951327 GHXKHGPHJBQWTR-YADARESESA-N 482.543 4.064 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@@H](c3cccc(N4CCN(Cc5ccccc5)CC4)c3)c3cccc1c32 963030297 QNWSHZQOUQBEKS-BTYSJIOQSA-N 452.602 4.152 0 1 JIAF O=[S@](CCN1CCN(C[C@@H](O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1 1772588392 MACFTPBZAOCTFN-JCVFDAPQSA-N 498.639 4.024 0 1 JIAF NC(=O)C[C@@H]1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(C(F)(F)F)cc1 1772645654 ZZMWVLDPPWZKPB-IBGZPJMESA-N 466.415 4.411 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)n(C)c1Cl 1857547555 DMUZNAYVDHFCSL-WMLDXEAASA-N 466.800 4.261 0 1 JIAF COc1ccc(F)c(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)c1 1857555585 YGWJBYHIAZPHLW-WKZRCPIQSA-N 455.482 4.106 0 1 JIAF S=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 1857638230 GCVSKAUZWGVCQQ-UHFFFAOYSA-N 460.757 4.242 0 1 JIAF COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC1CC1)c1sc(=O)n(C)c1-2 1911581999 VKELFTRFLNYJJI-IBGZPJMESA-N 467.978 4.337 0 1 JIAF COc1c(CC=C(C)C)cc2c(c1O)C[C@@H](C(C)(C)O)[C@H]2CC(=O)c1c(O)cc(O)cc1O 3783392 ZCVGLTYGHRXWLX-PKOBYXMFSA-N 456.535 4.326 0 1 JIAF biogenic COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N1CCOCC1 4208523 DDPKNSRYSZMXNO-QUCCMNQESA-N 479.758 4.062 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)N(C)Cc1ccccc1)[C@H](c1cccs1)N(C)C2=O 4760006 FETJWNQDKRITRP-GOTSBHOMSA-N 450.560 4.334 0 1 JIAF COc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1OC 15953739 HGVHQYPXXPPFJS-QDPGVEIFSA-N 481.552 4.070 0 1 JIAF biogenic COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3cccc(F)c3)CC(=O)N12 16032482 WXLFYVFWLFDABF-YWEHKCAJSA-N 483.543 4.243 0 1 JIAF biogenic Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCCF)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 28013803 YVTDFKWJICCMTQ-FQYQUSJJSA-N 474.576 4.406 0 1 JIAF N[C@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@H](c1ccccc1F)CS2)c1ccccc1 28121811 WVAOLSBXBIROBU-YADHBBJMSA-N 477.536 4.350 0 1 JIAF Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1 28708255 BSAORORNNRENRI-UHFFFAOYSA-N 465.513 4.377 0 1 JIAF O=C([C@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 29544774 WTBHVOQNZMKVDC-HNRBIFIRSA-N 494.724 4.136 0 1 JIAF O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1 40422836 BGUOULYMBRTBAW-UHFFFAOYSA-N 475.932 4.036 0 1 JIAF Cn1nccc1Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2 40955815 RHJMBQWXWMOCDA-IRLDBZIGSA-N 471.561 4.229 0 1 JIAF O=C(NCCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1NCC1CCCCC1 45322533 ILPLPOHPPIMQKE-UHFFFAOYSA-N 464.658 4.339 0 1 JIAF O=C(Cn1c(=O)ccc2c(C(F)(F)F)cccc21)Nc1scc(Br)c1-c1ncn[nH]1 72142787 PHDVAWAUKMHEJM-UHFFFAOYSA-N 498.284 4.268 0 1 JIAF CCNc1nc(NCCCNC(=O)COc2cccc3ccccc23)nc2cc(OC)c(OC)cc12 82118711 NTGYYYXXRVHTBO-UHFFFAOYSA-N 489.576 4.229 0 1 JIAF C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]12C 86010699 WAJCGTCCWFRXDF-MSMZRJSOSA-N 478.607 4.325 0 1 JIAF in-man CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95687531 QEKLYLLEAKQNJC-OHUGHZGNSA-N 467.610 4.041 0 1 JIAF O=C(Oc1cc(CN2C(=O)c3ccccc3C2=O)c2ccccc2[n+]1[O-])c1cccc(Cl)c1 95872299 XVWWVIISZNVKQT-UHFFFAOYSA-N 458.857 4.142 0 1 JIAF COCCNc1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1 96170166 CYRKZSONTOFISJ-UHFFFAOYSA-N 462.937 4.027 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@H]([C@H]3C)C4(C)C)nc2-c2ccccc2F)CC1 105179029 AWZUGACSFLQDDN-LBJGLMTLSA-N 479.600 4.070 0 1 JIAF C[C@@H](c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1 116734925 WFEKZUTYCXQXCD-KRWDZBQOSA-N 497.542 4.341 0 1 JIAF Cc1nn(C)c(C)c1[C@H](C)NC(=O)COc1cc(C(F)F)c2c(-c3ccccc3)nn(C)c2n1 117515479 CESWXAPSIOXDGJ-ZDUSSCGKSA-N 468.508 4.179 0 1 JIAF CC(C)(O)c1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 150335076 WWSOBQWYCWXPCN-UHFFFAOYSA-N 470.455 4.370 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)no1 169695764 OKGLRRWUCOZLDR-RBUKOAKNSA-N 487.434 4.442 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3CCC(N)=O)cc2)o1 169696545 GVNLZMCARKJTTK-JWQCQUIFSA-N 472.541 4.171 0 1 JIAF CC(C)(C)c1ccc(C(=O)OC2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 202176137 FJQWBNCMFUBQOP-MHZLTWQESA-N 498.574 4.063 0 1 JIAF C[C@@]1(c2sc(-c3ccnc(-c4cccs4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1 207738421 DVZMBUIUHKIWNE-SFTDATJTSA-N 494.063 4.352 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)OC(=O)[C@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O 238767000 VEJVXWRKZWKOGF-FHGQFDCLSA-N 484.545 4.091 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnnn5C)CC4)nc3cc2Cl)CC1 261090555 DLGAGPFJWVXJOR-VVONHTQRSA-N 475.066 4.090 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@@]21C 299872593 IYGKIJUHLXBVCF-PCVVZJHUSA-N 484.589 4.353 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)C1 299885656 VUMDQGAMUJATPM-WSTZPKSXSA-N 459.930 4.150 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(C)cnc(Cl)c2[nH]1 586956450 KOKACHWJSHDQPX-UHFFFAOYSA-N 454.939 4.347 0 1 JIAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333242 MTDVUAXVJPBOHH-PIBDYAPNSA-N 491.487 4.055 0 1 JIAF O=C1c2ccc(O)cc2OC2([C@@H]1c1ccc(F)cc1)[C@H]1COC[C@H]2CN(Cc2ccccc2)C1 587337630 LYQCKVCHCWSALT-IPVFLDMMSA-N 459.517 4.407 0 1 JIAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369376 GRXAYCSQPAGMNR-VWNXMTODSA-N 455.507 4.070 0 1 JIAF O=C(O)C1=COc2ccc(Br)cc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587539556 FCUNYGQFMAPENW-CVDCTZTESA-N 481.254 4.373 0 1 JIAF COc1cc(Br)c2c(c1)NC(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587678230 CBKXCWKDACXTAQ-DCXZOGHSSA-N 470.136 4.089 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)OC(C)(C)C)(C2CCOCC2)N1 587755171 NFRQJPZHHGXWOU-YEJXKQKISA-N 457.384 4.269 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(C(=O)O)n(C)c2)(c2ccccc2C(=O)O)N1 587756522 RSJKEOBFBNIYSV-MYODQAERSA-N 487.325 4.149 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 587788282 VNMQVXRGTIXLOR-UHFFFAOYSA-N 482.420 4.374 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1csc(N(C(C)=O)C3CC3)n1)N(C(=O)c1ccccc1N)CC2 963138824 JYOISPFUNHIWOL-DEOSSOPVSA-N 492.601 4.046 0 1 JIAF COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](N(C)CC3)[C@]21N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963228768 JAYNYKOGVHHLHM-OUECKCITSA-N 483.612 4.232 0 1 JIAF CNC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CCC[C@H](O)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772577190 YXNGTDRFLLPBOY-GTCCEBARSA-N 498.002 4.227 0 1 JIAF COc1ccc2c(c1)CN(C(=O)C1CCN(c3cc(Oc4ccc(F)cc4F)ncn3)CC1)CC2 1772586253 MEPQERZLRAZRRY-UHFFFAOYSA-N 480.515 4.357 0 1 JIAF Oc1nnc([C@]2(Cc3cncc(Nc4cc[nH]n4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)o1 1772649606 GPPDWFNQVHJOEU-CAJLXGCNSA-N 485.907 4.327 0 1 JIAF O=C(Nc1ccc(CCNc2cc(Br)cc3[nH]ncc23)cc1)NC1CCOCC1 1857588996 SYHSVUXFSVLUEE-UHFFFAOYSA-N 458.360 4.281 0 1 JIAF COc1ccc(COc2ccc(C(c3oc(C)cc(=O)c3O)c3oc(C)cc(=O)c3O)cc2)cc1 1857765313 IRETWYAUKXXMAV-UHFFFAOYSA-N 476.481 4.389 0 1 JIAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CCC(=O)CCC[C@H](C)CC=C[C@@H]3[C@@H]1O 2356327997 MUWRTUOAFXGGOC-AWSBCOSASA-N 479.617 4.068 0 1 JIAF CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 1656496 GYNFOCMRARYTHB-FKBYEOEOSA-N 482.625 4.202 0 1 JIAF NC(=O)C1CCN(C(=O)c2ccc(/C=C3/Oc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1 3058745 HVWRVALDLQMFBO-YZSQISJMSA-N 499.542 4.130 0 1 JIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCCN1CCCC1 4054206 HLYGXGDTVAVUKE-LADGPHEKSA-N 455.986 4.433 0 1 JIAF COc1ccc(S(=O)(=O)Nc2ccc3nc(N[C@H](C)c4ccccc4)oc(=O)c3c2C)cc1 26186668 JIKNMJSADNYLOE-MRXNPFEDSA-N 465.531 4.479 0 1 JIAF N[C@H]1[C@@H](c2cccc(Br)c2)CC(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 26502730 IWCOMUSIVDXXJY-AKIFATBCSA-N 452.352 4.134 0 1 JIAF CN(CC1CCCCC1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 26996001 RJAHYDKBYWQINJ-UHFFFAOYSA-N 464.658 4.020 0 1 JIAF O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(C[C@@H]2COc3ccc(F)cc3O2)CC1 27887800 RMOJOCRNHWGFGB-CQSZACIVSA-N 452.313 4.252 0 1 JIAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN([C@H](C)c2ccc(Cl)cc2)CCO1 58522849 OZAYWKZPGNMCFA-PBHICJAKSA-N 452.382 4.166 0 1 JIAF N=C(N)NC(=N)Nc1cccc(SCc2cc(Br)cc(Br)c2)c1 71332121 REMLNNAGKZGSBK-UHFFFAOYSA-N 457.195 4.334 0 1 JIAF CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cc(OC)cc(OC)c3)n2)C1 82081224 IOAOSZYSKJFVQV-SFHVURJKSA-N 489.638 4.003 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82198010 LDJUPLMTOGWGNW-QKDIEKDRSA-N 482.621 4.402 0 1 JIAF O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)Nc1cccc(Br)c1 95596928 PAUKMCPCKOATTR-UHFFFAOYSA-N 475.318 4.257 0 1 JIAF CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C 95679066 BBROUNWBLSFMDY-IPVFLDMMSA-N 482.621 4.436 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688651 BTNLJZNTSQHFEG-MFEFFIJZSA-N 489.016 4.420 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95691705 CVHVMLMNHJNHLJ-GNMOFYLKSA-N 493.648 4.084 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@H](C)NC[C@@H]1C 95794070 VOCYCOKXIBOWBC-WCJKSRRJSA-N 474.989 4.078 0 1 JIAF CCOC(=O)c1c(-c2cc3ccc(OC)cc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC 96928601 ZGKFDTFOXFOHLS-UHFFFAOYSA-N 462.458 4.008 0 1 JIAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(c4nc(C)c(C)s4)[C@@H]3c3ccco3)oc12 100272156 ZOUHRSKPYLZWFE-QZTJIDSGSA-N 450.472 4.264 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C(CC[C@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O 103109031 XLRKFSDSKCYZBE-HUMGBVQUSA-N 466.530 4.284 0 1 JIAF CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(-c4cccnc4)cc23)cc1 103135363 OTGOSWXILQKRRF-UHFFFAOYSA-N 497.555 4.066 0 1 JIAF CN1CCN(c2cccc(C(=O)Nc3n[nH]c4cc(OCCOCc5ccccc5)ccc34)c2)CC1 144161756 ZYSJQBKVRRFPQE-UHFFFAOYSA-N 485.588 4.163 0 1 JIAF NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148168820 GPEWMCZCFCZAEI-SFHVURJKSA-N 475.427 4.102 0 1 JIAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)[C@@H]2C2CCCCC2)cc1 169694859 MTFCHTQRYHVELT-XZOQPEGZSA-N 473.529 4.417 0 1 JIAF CCOC(=O)[C@H]1C(C)=NC(Cn2ccnc2)=C(C(=O)OC)[C@@H]1c1cccc(C(F)(F)F)c1Cl 169712722 GBNVWFZKIPHTGF-DLBZAZTESA-N 483.874 4.420 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccc3nccnc3c2)c1 224434447 POYYEICQJVJOAA-GOSISDBHSA-N 495.461 4.414 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 586951480 OXCYJHYDMZOZPK-UHFFFAOYSA-N 462.156 4.135 0 1 JIAF COc1cc(-c2nc3cccc(C(N)=O)c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586994783 CIQZVQZNHGETSK-UHFFFAOYSA-N 495.333 4.117 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587141358 QCTBZQNKWCNOHO-KRWDZBQOSA-N 457.886 4.258 0 1 JIAF COc1ccccc1Nc1ccccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587240638 MMXLLDNONMIWPS-UHFFFAOYSA-N 464.547 4.003 0 1 JIAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327126 FBCDBAMYWUWDOI-UNMCSNQZSA-N 495.450 4.244 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(=O)n(Cc4ccc(C)cc4)c1)[C@@H](C2)C3=O 587418612 UKGJTUMGSTXLTM-MBSDFSHPSA-N 466.331 4.465 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccccc1)[C@H]1C(=O)Oc4cc(O)ccc4C1=O)[C@@H](C2)C3=O 587454397 TXJGETKMBPVXDW-XNSLBHDRSA-N 484.504 4.499 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@H]1c1ccc(O)cc1 587475883 BBAVLFNSNUWMDO-RRPNLBNLSA-N 476.481 4.485 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccnc(C(F)(F)F)n3)c(=O)c3ccccc23)c(O)c1 587664433 CEASYPAACMPBIN-UHFFFAOYSA-N 455.440 4.413 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(F)ccc(Br)c12 587730392 IQDIMMLJKDAQFF-BWKAKNAASA-N 458.100 4.220 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N1 587842968 XCLDKVXEIFYRCV-CYBMUJFWSA-N 487.822 4.456 0 1 JIAF COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)n(-c2ccc(F)cc2)n1 653887811 KUYMZGATCBKJSW-DEOSSOPVSA-N 481.524 4.459 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)n1C 962720910 XOVNFIMNFDCAIR-QRQCRPRQSA-N 452.542 4.446 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1cnc2cnccn12 962983757 DPQRSSQCXKZGJS-SANMLTNESA-N 490.947 4.147 0 1 JIAF COc1cccc([C@@]2(c3ccccc3C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)n1 963142051 KLZGFVDRVVPVAI-CJAUYULYSA-N 481.574 4.393 0 1 JIAF CON/C=C\[C@]1(c2ccc(-c3ccccc3)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963225288 JONHUHVSJSYPBW-DYWDTSGISA-N 451.526 4.409 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCc3nc(O)ccc32)N1C(=O)c1ccccc1 963420160 VJDKMKWXMMGGIP-CUNXSJBXSA-N 453.498 4.000 0 1 JIAF C=CC(=O)Nc1ccccc1-n1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 1772600473 NKRHFMHDJJWWDW-UHFFFAOYSA-N 453.550 4.040 0 1 JIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCCN2CCCC2)cc1 1857545002 HOJABKNZHBVDFH-UHFFFAOYSA-N 470.610 4.302 0 1 JIAF CC(C)c1ccccc1-c1cnc2c(c1[C@@H](O)c1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C 1857563380 BUQKLPVTAJIHLS-DEOSSOPVSA-N 493.991 4.003 0 1 JIAF C[C@H](c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(C)c1ncc2c(=N)[nH]c(=N)nc-2[nH]1 1857604478 LUZGLIPUKKBNNH-GFCCVEGCSA-N 471.443 4.085 0 1 JIAF CC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=N[C@H]1CC[C@H](C(N)=O)CC1 1911570971 AELIZWVACJONIS-MQMHXKEQSA-N 473.360 4.390 0 1 JIAF CC(=O)Nc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cn2c(-c3cccc(C(C)=O)c3)cnc12 61903961 HDUMHJQGPBLZQJ-UHFFFAOYSA-N 482.540 4.302 0 3 JIAF COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1 776620 DTDGAWWBNPAZIC-ISKFKSNPSA-N 466.578 4.255 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4294972 IMPSESDVVNSAHW-HMXCVIKNSA-N 494.430 4.257 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 4297005 AJODLZVABOKKST-RJWMVNQGSA-N 494.975 4.169 0 1 JIAF Cc1cc2nc3n(c2cc1C)C[C@H]1C[C@H](C(=O)NCc2cccc(Br)c2)N(C)[C@@H]31 12509869 LRIFKLKGLGSUDN-MAODMQOUSA-N 453.384 4.107 0 1 JIAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)cc2)cc1 13740957 BIXNVCGHAZAOLY-VWLOTQADSA-N 450.874 4.476 0 1 JIAF COc1ccccc1CNC(=S)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 13780780 RVFVJIRFYXKKNY-QHCPKHFHSA-N 459.615 4.440 0 1 JIAF CC[C@H](C)N1CC(=O)N2[C@@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771785 CDXWRRZCXWBXLB-JOGUKUGOSA-N 466.379 4.414 0 1 JIAF biogenic COC(=O)[C@@H](Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(N)=O 27105321 UMLLKEFWFFWCOX-NRFANRHFSA-N 453.579 4.310 0 1 JIAF C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O 28884431 VNUBHRBMRUDMKF-QGZVFWFLSA-N 453.970 4.131 0 1 JIAF O=C(O)CC[C@H]1CC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21 29128535 VEURZJJLHUQJDJ-IBGZPJMESA-N 497.555 4.308 0 1 JIAF C[C@@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2s1)c1ccccc1 36474222 IUPILHVNVACNFX-MRXNPFEDSA-N 475.574 4.204 0 1 JIAF Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OC[C@H](O)CNCCO 36478068 BJXYKQSYVBGLCS-OAQYLSRUSA-N 473.679 4.325 0 1 JIAF CCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CC)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 40698371 RZHCLLZSRIYRSQ-SUKYMXKSSA-N 462.558 4.160 0 1 JIAF CNCc1cc(NC(=O)OC[C@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1 45374809 OLHRAPVKZSUQLY-IBGZPJMESA-N 478.578 4.007 0 1 JIAF COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2cccc(Br)c2)[nH]n1 58631342 DUFHNSUPIILYQZ-QAPCUYQASA-N 488.382 4.009 0 1 JIAF CCN1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1 66251713 XCLWYSXFGKFXNA-UHFFFAOYSA-N 498.631 4.497 0 1 JIAF COC(=O)[C@H]1C[C@H]2c3c([nH]c4ccccc34)C[C@@H](C1=O)N2CC1=C(Cl)c2cc(F)ccc2OC1 71316572 VQHMAYXWDORDHD-YYWHXJBOSA-N 480.923 4.379 0 1 JIAF COc1cc2c(cc1OCCCN1c3cccc4cccc(c34)S1(=O)=O)N=C[C@@H]1CCCN1C2=O 73198587 YLAHMWPGAUMYHL-SFHVURJKSA-N 491.569 4.147 0 1 JIAF CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 85600148 LLFIMDUWAVPJEJ-CARKFEPNSA-N 464.687 4.419 0 1 JIAF in-man NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Br)cc4)c3)ncnc12 114349424 IXXXRLXHQHLRSJ-UHFFFAOYSA-N 476.334 4.356 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)NC(C2CC2)C2CC2)n2c1COCC2)c1ccc(C(F)(F)F)nc1 146128705 YAVKANVOTOASLT-GOSISDBHSA-N 490.526 4.232 0 1 JIAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1 149074185 OTGMCQXZMNGHCS-UHFFFAOYSA-N 457.360 4.109 0 1 JIAF Nc1ncc(-c2cc(Cl)cc(Cl)c2)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1 169693396 ZBKUUOGCBBVYDC-HXUWFJFHSA-N 468.344 4.491 0 1 JIAF CCOC(=O)Cn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccnc(O)c4)[nH]3)cc2)nn1 299833998 QIWJUGNVLWBVFX-UHFFFAOYSA-N 484.491 4.472 0 1 JIAF Brc1cnc(Br)c2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc12 587039754 FNFZZAIGMMTYCG-RYUDHWBXSA-N 454.191 4.429 0 1 JIAF Cn1nnc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1C(F)F 587128702 NGIGQMYGGLZGKO-UHFFFAOYSA-N 472.399 4.116 0 1 JIAF O=S(=O)(c1ccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1)N1CCOCC1 587152319 ZIPCPDYGAWNJLA-HSZRJFAPSA-N 485.512 4.030 0 1 JIAF O=S(=O)(O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587166241 VVTOVEIQBGTOPY-UHFFFAOYSA-N 463.494 4.286 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc(N4CCNCC4)cc1)(c1cccc(Cl)c1)[C@@H](C2)C3=O 587422344 YOQFQFMWHWYGMN-HOFKKMOUSA-N 460.961 4.449 0 1 JIAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542579 AFKVBXKQRDAUJO-KNQAVFIVSA-N 478.444 4.313 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@H](NC(=O)C(F)(F)F)c1cc3c(cc12)OCO3 587550298 UJZZIAGPVGRGAT-CCQPRUGESA-N 499.397 4.101 0 1 JIAF CCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)c2nc3nc(O)nc(O)c3cc2C1 587560193 DDPUCAULCVRNLX-DGKVNLGASA-N 453.539 4.444 0 1 JIAF CCOC(=O)c1c(-c2ccc(Br)c(OC)c2F)[nH]c2ccc(S(C)(=O)=O)cc12 587649979 OAQYMBVBNLWUIW-UHFFFAOYSA-N 470.316 4.325 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587696220 DODHNADXOWWXAV-YBTHPKLGSA-N 454.723 4.152 0 1 JIAF CCOC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587771918 UMQILTQYRYCENV-FIRDEBMASA-N 485.394 4.280 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O 587865904 OLZLEPFWBAZCEA-VFNWGFHPSA-N 491.466 4.284 0 1 JIAF CCCCC[C@@]1(CCC(=O)N[C@H]2CCOC2=O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962636769 OJEAHTBVOJJVJN-JUFIIOIISA-N 489.660 4.421 0 1 JIAF COC(=O)C1=C(C)N(O)c2ccc(Cl)cc2[C@@]12c1cc(OC)c(OC)cc1C[C@@H](C)N2C 962640675 RQVSSIQZIMXKOL-OZAJXLCCSA-N 458.942 4.133 0 1 JIAF COc1ccc(CC(=O)N2CN(c3ccc(N4CCCCC4=O)cc3)C(=O)c3cc(OC)ccc32)cc1 1772640647 QHVQINGHKZVLOB-UHFFFAOYSA-N 499.567 4.414 0 1 JIAF C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cccc(C(F)(F)F)c4)cn3)CC2)n1 1857547421 SKZCVHGPJDHOKU-XJKSGUPXSA-N 476.434 4.466 0 1 JIAF Cc1cc(C(=O)[C@H]2C(=O)N(Cc3ccccc3)c3ccc(F)cc32)c(C(=O)N2CCCCC2)c(O)n1 1857768229 WFHQYEOPQIKAKE-QHCPKHFHSA-N 487.531 4.374 0 1 JIAF CCCC[C@@H]1C(=O)N[C@@]23C[C@@]45OC(=C(CC)CCC[C@H](OC)C(=O)[C@]4(C)[C@@H]12)c1c(O)ccc(c15)C3=O 2356428665 TVWLZKQVVVHBBQ-OZZQMIPNSA-N 493.600 4.404 0 1 JIAF CCCNC(=O)CCC[C@@H]1CC[C@]2(C)[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(C)C[C@H]3O 2356509130 DAIDKOMWNKGKSP-YCDAKHPTSA-N 463.703 4.425 0 1 JIAF COC(=O)C(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356858352 SZDHRKMCESZUCV-MZYKASRNSA-N 462.671 4.483 0 1 JIAF Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(F)c4)C(=O)N23)c1 12726647 HGDXBFKYDQSMSR-RWJVBYDYSA-N 497.526 4.218 0 3 JIAF COc1ccc([C@H]2CN3C(=O)CN(Cc4cccc(OC)c4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2127593 ZIMQSYNSKDAHLM-AYWVHJORSA-N 495.579 4.417 0 1 JIAF biogenic O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4310392 FBMYBPFDONMKGL-RBBKRZOGSA-N 478.351 4.353 0 1 JIAF O=C(OCc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 13832125 MNUXCXWZLFAWDA-NRFANRHFSA-N 490.431 4.481 0 1 JIAF CCc1ccc(NS(=O)(=O)c2ccc(F)cc2/C=C\CN(CC)CC)c(C(=O)O)c1OC 14965135 XYHFJZWTQBHHSK-HJWRWDBZSA-N 464.559 4.251 0 1 JIAF CC(=O)O[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 29408710 CMHPAYHMSLYKNI-CSZVXOJQSA-N 456.542 4.143 0 1 JIAF C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5cc(N)ccc45)cc3)c(N)c2)cc1 33756311 BABKVAZONLTZEY-UHFFFAOYSA-P 491.599 4.393 0 1 JIAF CC(C)OC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12 43120317 WUJPOLIUEWWSHN-IBGZPJMESA-N 464.565 4.399 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccco4)cc3)CC2)c2ccccc21 45291294 LWGMNIKEBZEZLC-UHFFFAOYSA-N 451.548 4.292 0 1 JIAF COCc1cc(NC(=O)OC[C@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1 45369179 ZKQPJCFASKEYAL-IBGZPJMESA-N 479.562 4.434 0 1 JIAF O=C(/C=C/[C@@H]1CCCN1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1 59128601 SMQXTKSNVNONRG-BPJJOFIESA-N 457.962 4.420 0 1 JIAF O=C(c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1F)N1CCOCC1 82151390 XWQHQROQGHFTPS-UHFFFAOYSA-N 460.431 4.386 0 1 JIAF COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 82172089 ANKNZWPKORTFFC-DEOSSOPVSA-N 498.595 4.204 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@@]2(CC[C@H]2C)Oc2ncc(CC(C)(C)C)cc21 84671525 CRGWWTXQCKYBTB-QGGYJBCKSA-N 497.655 4.500 0 1 JIAF CN(C)C1CCN(Cc2cc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1 95556092 RTUFGGWXEZHNNA-UHFFFAOYSA-N 494.640 4.341 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1cccnc1 95678924 JEKWQBVWBTUQQJ-TYPXCFOJSA-N 473.617 4.239 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2-c1ccc2cc[nH]c2c1 103242881 DWMWTPGIZITPEV-NDEPHWFRSA-N 463.493 4.228 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(C(C)=O)CCO1 115599235 AENQVVCMBGUAQO-HNNXBMFYSA-N 477.348 4.315 0 1 JIAF CC[C@H]1CC[C@H](C)N(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)C1 138736138 SWJQCCKUNZCLBV-UFYCRDLUSA-N 491.636 4.433 0 1 JIAF C=CC(=O)Nc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)ncnc2cc1OCCNC(C)=O 143340532 KEOKRCKVDHLVOO-UHFFFAOYSA-N 490.347 4.328 0 1 JIAF C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1 145641165 UITCIGKVGOPGJM-NKEDHYFDSA-N 481.503 4.041 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2cccc(O)c2)n2c1COCC2)c1ccccc1 146143460 STYPCWMCNCVFTG-DHIUTWEWSA-N 461.562 4.486 0 1 JIAF CC(C)(C)c1cc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N[C@H]5CCOC5)nc34)c2)no1 148270382 LCZQFBFAXFMFJX-AWEZNQCLSA-N 492.515 4.041 0 1 JIAF OC[C@@]1(CCCc2ccccc2)C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 169289906 ONHZVISJAPERIM-JWOMBCQGSA-N 489.656 4.204 0 1 JIAF O=S(=O)(Nc1cccnn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl 205738176 IUITZXMSHOHBST-UHFFFAOYSA-N 470.860 4.480 0 1 JIAF O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CCC1 218042567 SVPCWDMKWCXQFX-UHFFFAOYSA-N 456.612 4.496 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3cccc(F)c3)cc2[nH]1 220577467 BXBGJFSNJYKABR-SXBQZSJRSA-N 460.465 4.291 0 1 JIAF CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1 223247805 QEFLWXKYNFVJSP-UHFFFAOYSA-N 463.973 4.048 0 1 JIAF CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]13CCCC(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@@H]2OC3=O 238760012 QCBIICHRPQFAOD-OUVPSQHASA-N 472.534 4.268 0 1 JIAF CC[C@@]1(C)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 586885947 AOHZFBYKKVMFFE-UUOWRZLLSA-N 465.579 4.065 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(O)cc3[nH]2)cc1 586949362 SUHPZRHBDUDCKA-UHFFFAOYSA-N 469.519 4.152 0 1 JIAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2c1 587127422 UIARJXZWLJSWDV-UHFFFAOYSA-N 453.446 4.083 0 1 JIAF Cc1cncc2nc(-c3ccc(I)c(I)c3)[nH]c12 587179436 VTGGXCCJYBHXHW-UHFFFAOYSA-N 461.044 4.143 0 1 JIAF CCOC(=O)[C@]1(c2nc3ccccc3n2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342316 MUWZJXCZNFOJOF-NVQXNPDNSA-N 460.461 4.236 0 1 JIAF COc1ccc([C@]2(CCn3cncn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587344097 VWXPJHGKEGWEFN-RSXGOPAZSA-N 459.477 4.476 0 1 JIAF CCn1ccnc1[C@@]1(c2ccc(I)cc2)CC(=O)c2cc(C)cc(N)c2O1 587387593 VDGLYPJTSSVREV-NRFANRHFSA-N 473.314 4.307 0 1 JIAF COc1cc2c3c(c1)O[C@]1(C(CCC(=O)O)=COc4ccc(Br)cc41)[C@@H](C2)C3=O 587421050 ZZUDVOCULCHFDS-AOMKIAJQSA-N 457.276 4.242 0 1 JIAF COC(=O)c1ccc(COc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)o1 587448085 BKPBFOARZUDMCP-MZNJEOGPSA-N 450.443 4.151 0 1 JIAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542582 AFKVBXKQRDAUJO-UGKGYDQZSA-N 478.444 4.313 0 1 JIAF CC(=O)CC(=O)N(C(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C 587573163 RUNUBEVDYMBJTO-NAKRPHOHSA-N 487.508 4.350 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587692997 BUDYAVQRGDAWNZ-GIPWTMENSA-N 454.723 4.152 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](NC(=O)C(F)(F)F)c3ccccc32)N1 587711685 XXLFQNHHEWNUPE-KRNUTZAJSA-N 457.265 4.489 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)([C@@H]2CN(Cc3ccccc3)CCO2)N1 587765893 DVRXJMOFVMIAKA-XQWFGPOHSA-N 488.445 4.294 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808202 PNYDUCIVRJBEMW-WHEQGISXSA-N 466.347 4.336 0 1 JIAF CC(=O)Oc1ccc(C(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC(C)=O 587810288 KHODTHQTCOSDQK-SFDCACGMSA-N 492.341 4.461 0 1 JIAF CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC2(CC/C=C(\C)CCOc3ccccc3C(=O)NC2)CC1 618017516 RXXZBRPYYRBITL-KBLMTZDBSA-N 483.653 4.085 0 1 JIAF COc1cccc(OC)c1-c1cc(C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)nn1-c1ccc(F)cc1 653888099 ZZCLXDASRJGXPZ-JCNLHEQBSA-N 467.497 4.069 0 1 JIAF Cc1ccc(COC2=COC(CO)=C[C@]23c2cccc4c2C[C@@H](CNC(=O)OC(C)(C)C)N3C4)cc1 962643840 WNPGTIMIVCXLLZ-ZTOMLWHTSA-N 490.600 4.420 0 1 JIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)C1([C@H]3[C@H]4C[C@@H]5[C@H]3[C@@H]3C[C@H]5[C@@H]4[C@H]31)N2C(=O)OC(C)(C)C 962701156 BSVBLHOATRCFPY-GXZKLORUSA-N 465.565 4.450 0 1 JIAF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc(N2CCCCC2)n1 963190878 YFXRKIKAWUDTBR-MAUKXSAKSA-N 454.880 4.136 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)N(C)C)C[C@@H]2C 1772624857 YYXWLSPXBILPQX-INIZCTEOSA-N 488.583 4.224 0 1 JIAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)noc1-2 1857542970 DQMOZOVOFZOKJO-UHFFFAOYSA-N 450.539 4.405 0 1 JIAF COc1cc(/C=C/C(=O)OCCCCCOC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 1857562210 QALRTJQKTRIDAP-QHKWOANTSA-N 456.491 4.098 0 1 JIAF Cc1nc(-c2cc(C)c(OCC[C@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)c(C)c2)no1 1857618219 WNWNMDFZSSQVLY-MRXNPFEDSA-N 464.570 4.207 0 1 JIAF CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C 1911585480 QDXUCYIIPNWJRW-SFHVURJKSA-N 455.967 4.194 0 1 JIAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)C2CCNCC2)O3)O1 2356586371 WOJUEKLNFNYJME-KCWPFWIISA-N 471.594 4.018 0 1 JIAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4ccc(O)cc4)OC[C@H]23)cc2c1O[C@H](c1ccc(O)cc1)[C@H]2CO 2356684566 RTNCSBDPDVORAW-UGRJTRGGSA-N 476.525 4.391 0 1 JIAF CC(=O)O[C@H](CCC(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 2356804938 VBKZIROMYOEIEA-RANNCYLZSA-N 492.697 4.419 0 1 JIAF COC1=c2c([nH]c3ccccc23)=C2CCC[C@H](c3ncc(OC)c4c3[nH]c3ccccc34)N2C1 2356867923 WXLVGAQLMUCRCZ-OAQYLSRUSA-N 450.542 4.310 0 1 JIAF O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2 20681052 NQXLEHFHXFBTHL-UHFFFAOYSA-N 473.598 4.060 0 3 JIAF CCN1CC(=O)N2C[C@@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2726713 NKTVOUJVPHUOPY-UZTOHYMASA-N 461.562 4.015 0 1 JIAF biogenic C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4054546 CKKZJIIWBFYWOY-LIUKBUMOSA-N 482.781 4.400 0 1 JIAF COc1ccc(-c2csc3ncc(S(=O)(=O)c4ccc(F)c(Cl)c4)c(=O)n23)cc1OC 9939179 CYKLDKXGUIMROG-UHFFFAOYSA-N 480.926 4.066 0 1 JIAF CCOC(=O)[C@@](C)(CCCCn1cnc2c1NC=NC[C@@H]2O)Cc1cccc(Br)c1 13807357 BTUQTKOHXNERTJ-AVRDEDQJSA-N 477.403 4.115 0 1 JIAF CC[C@H](C)[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCCN)N(Cc2ccccc2)C1=O 26388321 RVLUTGXAUACHNI-FTBPSBKWSA-N 478.637 4.070 0 1 JIAF COc1ccc(-n2cc(C(=O)Nc3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)c(C)n2)cc1 28525251 IDDORVJBROPAJK-UHFFFAOYSA-N 465.513 4.269 0 1 JIAF CCCCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCCCC 40408623 GIGQNGGEXADNQT-LJQANCHMSA-N 494.485 4.033 0 1 JIAF c1ccc(Oc2ncccc2COCCN2CCCN(C[C@H]3COc4ccccc4O3)CC2)cc1 58547124 AFRRMVBYOMNLHN-VWLOTQADSA-N 475.589 4.238 0 1 JIAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(OC(F)(F)F)cc3)c3ccccc23)no1 71318263 FMKZSVAMWJRLMA-UHFFFAOYSA-N 493.463 4.297 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)nc1 72116754 OOWQQEPOSBRZSW-QFIPXVFZSA-N 475.618 4.152 0 1 JIAF Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F 95580979 BCHMCMHZICSZDS-UHFFFAOYSA-N 484.897 4.035 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@@H]1C 95692527 WJKSFTDVZIMVMK-WJONJSRFSA-N 474.989 4.078 0 1 JIAF CCC[C@@H](Oc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170475 WABICJZHMMDLSC-LJQANCHMSA-N 476.455 4.411 0 1 JIAF COc1ccc(-n2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2-c2ccc(Cl)cc2)nn1 96928106 ANCGODMCGODXNY-UHFFFAOYSA-N 492.942 4.093 0 1 JIAF O=C1C[C@@H](c2ccccc2C(F)(F)F)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1 101646779 CVSRXKJBRMGPRC-IBGZPJMESA-N 465.903 4.024 0 1 JIAF COC(=O)N1[C@@H]2CC(=O)O[C@@H]3c4cc5c(cc4[C@]1(C)[C@@]3(Br)c1ccccc12)OCO5 102720374 MCAFIJCEWHNKTQ-BDRMCPCVSA-N 472.291 4.046 0 1 JIAF O=C1N(c2ccccc2)c2nc(-c3ccccc3O)[nH]c(=O)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103223511 PSXIWOLZVVMAMC-NZQKXSOJSA-N 471.561 4.406 0 1 JIAF O=c1oc2ccccc2n1CCCCCN1CCN(CCCCCn2c(=O)oc3ccccc32)CC1 144129517 VDGMVXUNVYTGAA-UHFFFAOYSA-N 492.620 4.161 0 1 JIAF O=S1(=O)N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCN1C1CCCCC1 148562957 MXGRTYUNFDFOLB-HXUWFJFHSA-N 477.577 4.019 0 1 JIAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccsc1 166371027 YSBVTNXKLLPITL-UHFFFAOYSA-N 485.501 4.299 0 1 JIAF C[C@@H]1CCCN1c1cccc(Nc2cc(-c3cccc(OCCN4CCOCC4)c3)nn3ccnc23)n1 207423493 NARWGBVKESKIPK-OAQYLSRUSA-N 499.619 4.235 0 1 JIAF C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@@H]1OCC3=C4CC(C)(C)[C@H](O)[C@H]4[C@@H](C)CC[C@]31O)c1ccc(O)nc1C2 299827138 OYEWBWVWUDMBPW-LGEIPYNFSA-N 492.660 4.262 0 1 JIAF O=C(Nc1nc(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cs1)c1cccc(O)c1 587019637 PSGWAPAEHRHTAM-UHFFFAOYSA-N 473.308 4.029 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587218635 KFHOPYKYZLAUSW-QGZVFWFLSA-N 471.485 4.490 0 1 JIAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587575211 DPHXZJUKOBRVDH-BVAGGSTKSA-N 499.475 4.459 0 1 JIAF COc1nccc(I)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587738324 MVFFOUIPEDKVTN-ANRSDYALSA-N 477.115 4.220 0 1 JIAF Cc1c(I)cnn1C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587739786 VVHOAOGOAJWQPZ-XXFAHNHDSA-N 478.147 4.147 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 587870239 ZAKPJDMJRBSTER-AWEZNQCLSA-N 454.449 4.260 0 1 JIAF Cc1cc2c(cc1O)[C@@](c1cccc(F)c1)(c1c(N)sc3c1CCCC3)N[C@H](C(=O)O)C2 963507737 JGORJSGMHPKXFW-DFBJGRDBSA-N 452.551 4.253 0 1 JIAF COCC(C)(C)[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963776034 LLUIRNFTXSFPLI-XMMPIXPASA-N 450.535 4.166 0 1 JIAF CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3C)cn(C)c(=O)c2[nH]1 1857569724 YHGHNENRTHFHIW-UHFFFAOYSA-N 493.585 4.178 0 1 JIAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-n4ccnc4)ccc3s1)CCNC2 1857580425 XDLJLIUVDQXZRZ-UHFFFAOYSA-N 466.636 4.183 0 1 JIAF N[C@H](CO)c1cccc(-c2cc(Br)cc(COc3ccccc3CC(=O)O)c2)c1 1857588368 MEVZUMLIAVDRMT-OAQYLSRUSA-N 456.336 4.314 0 1 JIAF Cc1c(NC(=O)c2cc(CN[C@H]3CC[C@H](O)CC3)cn3cnnc23)cccc1-c1ccccc1 1857607534 GDBLUSGIMVGCSA-HZCBDIJESA-N 455.562 4.350 0 1 JIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356322555 OWCUZQVDHKNHQP-DGTDXKCZSA-N 484.710 4.172 0 1 JIAF COc1cc([C@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)CC4)cc(OC)c1O 2356369297 QEZLQXGBAYQURI-CLYVBNDRSA-N 476.525 4.197 0 1 JIAF CCc1cc(O)c(OC)cc1CCC(=O)[C@@H]1CC[C@H](CC[C@@H]2CN[C@@H]3CC(=O)CC[C@H]3C2)C[C@@H]1O 2356377847 NGTQQHAAFKOMCP-VFXGHNGZSA-N 485.665 4.370 0 1 JIAF CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356560194 UJEMSGXFGQSJQU-ZXSMFVMGSA-N 496.644 4.060 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OC)c1 767540 SEFSNUFJRCDQSA-RSXGOPAZSA-N 460.530 4.163 0 1 JIAF CC1CCN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)CC1 4793211 OQOZAGVTHHYMOT-RRPNLBNLSA-N 472.633 4.327 0 1 JIAF Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)N1CCC(C(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 8933634 GXWXTKPDXGBITK-NHCUHLMSSA-N 473.621 4.328 0 1 JIAF O=C(O)C[C@@H]1CCN(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)C(=O)c2ccccc21 13478075 CGSZXHMJECQYGY-IBGZPJMESA-N 497.555 4.027 0 1 JIAF Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1 13611516 PYSZDOCTWCNJRK-UHFFFAOYSA-N 467.411 4.361 0 1 JIAF COc1ccc(CCN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3OC)C2=O)cc1 15954428 WAYXGENWNRRNBU-VAVYLYDRSA-N 495.579 4.113 0 1 JIAF biogenic O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1 28529746 TWGJVODOIWPGMH-UHFFFAOYSA-N 466.493 4.093 0 1 JIAF COc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)cc1F 28960681 WUCLUJKAYCETEV-UHFFFAOYSA-N 465.506 4.296 0 1 JIAF COc1ccc(-n2c(S)nc3cc(C(=O)N[C@H]4CCC[C@H](C)[C@H]4C)ccc3c2=O)c(OC)c1 34145346 VSTISUBNKLERTH-KHYOSLBOSA-N 467.591 4.246 0 1 JIAF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@H](C)[C@H]2[C@@H]1O 36355217 FAURBWKEJUPDDS-XCCLDGQUSA-N 473.683 4.299 0 1 JIAF biogenic CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc(Cl)s2)n2nccc2N1 40412989 HUWWUABLXJGVCC-NRFANRHFSA-N 457.962 4.375 0 1 JIAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1 43171430 PVJNMWAQIUNUKH-QFIPXVFZSA-N 484.021 4.104 0 1 JIAF Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(Cc3ccncc3)CC2)nc2ncn(C)c12 49125369 WTBGEDQMVGPZMO-UHFFFAOYSA-N 470.625 4.430 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CCN2CCCCC2)cc1 82178326 JJNFICVVHDNMIB-UHFFFAOYSA-N 470.577 4.378 0 1 JIAF CC(C)[C@H](NC(=O)OCC(F)(F)C(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1 95588962 GUDXQQUKTMNTMV-RNCFNFMXSA-N 453.433 4.264 0 1 JIAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(CC5CCOCC5)C[C@@H]34)cc2)c1 95873322 LJBOXLNBDHZCTK-HZFUHODCSA-N 450.623 4.013 0 1 JIAF C[C@@]12C[C@H](NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccc4)CC3)c1)c1ccccc1O2 100808499 NICKNBVVZDCGBA-RBJSKKJNSA-N 468.557 4.419 0 1 JIAF COc1ccccc1[C@@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(Br)cc1 117670714 DGMVNSUVNQWTDU-LJQANCHMSA-N 456.340 4.201 0 1 JIAF CC(C)[C@H]1CN(CC2CCN(C)CC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1 150297643 SZNUOZMNCMRVHX-XMMPIXPASA-N 498.635 4.395 0 1 JIAF CN1CCN(Cc2ccc3c(c2)CN(C(=O)Nc2ccc(-c4c[nH]c(=O)c5ccccc45)cc2)C3)CC1 166945726 LUFXPAXGLVEWPI-UHFFFAOYSA-N 493.611 4.490 0 1 JIAF Cc1ccccc1COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 169693224 HDSNOFDRPPUGLN-CLJLJLNGSA-N 497.551 4.405 0 1 JIAF CC(=O)c1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 169704735 JRPMJPQLBARUEQ-UHFFFAOYSA-N 454.412 4.345 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1 299887079 YGPYLLVFMMYZSG-ZLWDCAQUSA-N 457.523 4.197 0 1 JIAF CCCCOc1cc2nc(CS(=O)(=O)c3ccc(OC)cc3)[nH]c2cc1Br 586920876 SXYHNHARMCOTHJ-UHFFFAOYSA-N 453.358 4.487 0 1 JIAF Cc1ccc(C)c2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc12 586943372 TWZOSIAJAMRXEP-UHFFFAOYSA-N 487.217 4.226 0 1 JIAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 586950814 DDHJTFBJYUTADS-UHFFFAOYSA-N 455.281 4.148 0 1 JIAF Ic1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1I 587178720 JIENLFPZLLXJSX-UHFFFAOYSA-N 490.038 4.168 0 1 JIAF C[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369123 CJSWFHQSMMIKPL-UNMCSNQZSA-N 461.898 4.106 0 1 JIAF O=C(c1cccc(I)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658139 HYWIKJFUQKZLNI-UHFFFAOYSA-N 470.241 4.496 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@@H](C)C(=O)N(C)C 587739415 GWKQVENSCGLVTK-OKHZJLECSA-N 479.390 4.466 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC2)N1 587744065 QKFMBSCZADIZNL-UWVKGYLDSA-N 471.367 4.240 0 1 JIAF CCOC(=O)N1CC[C@@](C)(N2CCC3(CC2)N[C@H](C)Cc2cc(Br)c(F)cc23)C1 587757612 AMUDFDZFKZCQRE-QVKFZJNVSA-N 468.411 4.034 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@H]3C2)N1 587762571 SXTNTWXACLCIRR-KXQFCIMZSA-N 483.378 4.048 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587791872 IYQMQJPHBHISJK-IPQOISQHSA-N 482.346 4.473 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(CO)ccc12 587828341 SGZFOBGYOXQJLM-OZAJXLCCSA-N 452.323 4.451 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(Cl)s2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587850579 ZXULBFFJMQROJW-YYSFKGJASA-N 460.752 4.479 0 1 JIAF O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)c(F)c2)CC1 621476344 BLLMXZJTGLCEBP-HDJSIYSDSA-N 487.330 4.273 0 1 JIAF COc1cccc([C@@]2(c3cccc(CN4CCSCC4)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962903239 MGWXKNMBPUAJSG-LBNVMWSVSA-N 492.616 4.274 0 1 JIAF CC(=O)[C@@H]1C(=O)CCC[C@]12c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963022515 PTPQLQZZGDHHKT-RQNQAMLKSA-N 478.932 4.127 0 1 JIAF COc1ccc(-c2cc3c(c(OC[C@H]4CCCN(C)C4)c2)OCCN(C(=O)C2CC2)C3)cc1OC 1772610219 LMYJBTWCWILXDC-IBGZPJMESA-N 480.605 4.222 0 1 JIAF Cc1cc(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c2ccc(Cl)cc2n1 1857574831 SZXPRKBVMHVCGO-CJNGLKHVSA-N 492.933 4.312 0 1 JIAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1coc(-c2ccccc2)n1 1857613416 GUEDWOSLTCIWFA-UHFFFAOYSA-N 480.528 4.167 0 1 JIAF C=CC(=O)N1[C@H]2CC[C@H]1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2 1857651660 ZUKQUVNNKKPKDA-OALUTQOASA-N 470.529 4.131 0 1 JIAF COc1cc(CCC(=O)C[C@H](O)[C@H](Cc2ccccc2)Cc2ccc(O)c(OC)c2)ccc1O 2356367914 GAZGRHMQJHZQTA-GJZUVCINSA-N 464.558 4.469 0 1 JIAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356661748 NNYKOYIGBZQYAI-ISFBFJSWSA-N 492.741 4.276 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](c2cc[nH]c(=N)c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356737101 VCXBIRSWSYARKD-LNYUQPRGSA-N 458.514 4.286 0 1 JIAF CC(=O)O[C@H]1[C@@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@]3(C)[C@H](OC(C)=O)CC[C@H](C)[C@]13OC2(C)C 2356753054 PHQKKMDLNZBZEJ-JCUXBZMDSA-N 484.589 4.479 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)c4cnccn4)C=C3C)o2)cc1 2356755605 ZKPVBFKAHBXQCO-VWPQPMDRSA-N 461.566 4.362 0 1 JIAF CCCC[C@@H](CC1=CCN=C1)[C@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O 2356858827 TWXIYPJOVRXZPY-OFVILXPXSA-N 458.599 4.151 0 1 JIAF CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(CN(C)C)cc4)c3)cc21 14954322 JMQZNOXDUCVFRY-UHFFFAOYSA-N 498.547 4.190 0 1 JIAF Cc1c(OS(=O)(=O)O)cc(/C=C/C=C/C=C/C=C/c2[nH]ccc2Br)oc1=O 34073394 WGSVVLFQXKDXBC-VTXBTNDESA-N 454.298 4.059 0 1 JIAF CC(=O)N1N=C(C2=C(c3ccccc3)[C@@H]3C=C(Br)C=C[C@@H]3NC2=O)C[C@H]1c1ccco1 34858184 PSUOXXJHBIEOEZ-HBFSDRIKSA-N 478.346 4.346 0 1 JIAF C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1 34986353 GGJZKBOTGABDOQ-HXUWFJFHSA-N 484.629 4.208 0 1 JIAF CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCCC 40403893 KWJACXQCCJXTSU-SFHVURJKSA-N 494.485 4.033 0 1 JIAF NC[C@H](Cc1ccccc1F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 40975216 RPLOLSBTEYRLOE-ZDUSSCGKSA-N 473.371 4.493 0 1 JIAF COc1ccc(C2=NN(C(=O)[C@@H](C)O[N+](=O)[O-])[C@H](c3c(Cl)cccc3Cl)C2)cc1OC 43072479 OFCYRXLQGOZIPX-BZNIZROVSA-N 468.293 4.285 0 1 JIAF Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)cc1 66100532 JGYOQHAVAOOBHB-UHFFFAOYSA-N 463.542 4.137 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)NCCCN3CCCC3)co2)cc1 82070617 SIPFCBGEROJLPW-HXUWFJFHSA-N 470.614 4.021 0 1 JIAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)c(Cl)c2Cl)cs1 82194347 HPMBRIDDGBVDSR-ZETOZRRWSA-N 476.813 4.005 0 1 JIAF Cc1ccc(C(=O)Cn2cc(CNC(=O)CN3c4ccccc4Sc4ccccc43)nn2)cc1 84757734 SQTXIXJDISUZFB-UHFFFAOYSA-N 469.570 4.389 0 1 JIAF O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)c3c(c12)O[C@H](CCO)CC3 85569457 LKNISUUTDKROAW-SFHVURJKSA-N 460.482 4.244 0 1 JIAF biogenic,in-vitro COC(=O)N[C@@H]1CCCN(c2nc(-c3cccc(-c4cccnc4OC)c3)nc3cnccc23)C1 95578140 FIUXMMVULQJWEZ-LJQANCHMSA-N 470.533 4.087 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCCC2)C[C@H]1C 95679528 GSMVHQKEPKMZGP-HHJKRLRDSA-N 471.642 4.031 0 1 JIAF COc1cccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1 95796177 HIZAXMBYTZOIAT-TWJOJJKGSA-N 487.556 4.197 0 1 JIAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 95900036 SJZOBQPULFHEFI-LFSKCEFNSA-N 497.567 4.303 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1 101036773 YPUKHYLHEUJWGC-HGHGUNKESA-N 463.607 4.227 0 1 JIAF COc1cc(Br)c([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)cc1OC 103539662 CZKNSMOVVSUHGF-OAQYLSRUSA-N 491.382 4.133 0 1 JIAF COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1[C@@H]3C[C@](C(=O)O)(c4ccccc43)[C@@H]12 105502970 CJILBBFZBHOSEH-QXIUHVGWSA-N 450.145 4.403 0 1 JIAF CC[C@H](O)[C@@](CC)(c1ccc(Br)cc1)n1ncc2c(NS(C)(=O)=O)cccc21 142088152 XYDAWFCVJBISIE-VQTJNVASSA-N 466.401 4.095 0 1 JIAF COc1cc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)[C@@H]2C(=O)CCCC2=N3)cc(OC)c1OC 169689922 VQPDNSUKBYQROH-FCHUYYIVSA-N 492.532 4.033 0 1 JIAF CC(C)N1CCCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1 205651412 GWYTYWLYLPQXTI-UHFFFAOYSA-N 493.015 4.312 0 1 JIAF CCOC[C@H]1C(=O)[C@H](O)[C@@H](/C(C)=C/C=C\[C@@H](C)/C=C\CC(C)C)[C@@H](OC(C)=O)[C@@H]1OCC 238785854 LOEJJWVCTRZRSV-DUDQLWDSSA-N 450.616 4.277 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 299880005 LPJTVMORWILYQO-NSHGMRRFSA-N 464.324 4.009 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)cc(C(=O)O)c3[nH]2)C[C@H](C)O1 586968372 NNOVXNZWDSRCDN-STQMWFEESA-N 467.526 4.249 0 1 JIAF O=C(N[C@@H](c1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccccc1 587222142 YHXBLQQYDCAGFZ-FQEVSTJZSA-N 450.502 4.142 0 1 JIAF C[C@]1(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577634 LCIAQMMQLRORSZ-WNCULLNHSA-N 472.497 4.490 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579695 FOAIOHLNBPPECB-GJZUVCINSA-N 456.454 4.136 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)F)(c2ccc3c(c2)OCO3)N1 587715524 CDBKNQVJUZLIGR-CFMSYZGJSA-N 456.258 4.319 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3(CCNCC3)Oc3cn(C(C)(C)C)nc32)N1 587756830 FSLVVABAIDSGPF-LFVRLGFBSA-N 477.422 4.222 0 1 JIAF CC(=O)Oc1ccc(C(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC(C)=O 587812086 PHWQQISTTITGBO-SFDCACGMSA-N 492.341 4.461 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(C(=O)CCc5ccccc5)nc4c3)cc2)CC1 587954186 HFPTWRRCVHFGSX-UHFFFAOYSA-N 495.627 4.421 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(C=C(c4ccccc4O)Oc4ccc(O)cc43)N12 962675957 XFWPNPHWXYEVQC-WDYNHAJCSA-N 480.520 4.422 0 1 JIAF Nc1cc2c(cc1Cl)[C@]1(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)c1ccccc1C2=O 962761887 HRZQOOQYNSRXGP-NFBKMPQASA-N 456.851 4.404 0 1 JIAF Cn1cc([C@@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1C=O 963172732 DEJWROFQQKQFCW-IFMALSPDSA-N 462.855 4.401 0 1 JIAF Cc1c(O)ccc2c1[C@H](c1cn(-c3ccc(Br)cc3)nc1C(C)C)N[C@H](C(=O)O)C2 963472297 PVMQTBAHVGXGJK-AVRDEDQJSA-N 470.367 4.461 0 1 JIAF COc1ccc2c(c1OC)[C@H]([C@H]1CCSC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805716 FNTKLJQPNXCNIS-AOMKIAJQSA-N 450.560 4.247 0 1 JIAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4ccc(OC)cc4)n3)cc2F)ccn1 1772625948 JOKVRSAXIYVTSK-UHFFFAOYSA-N 473.464 4.091 0 1 JIAF C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)c2cnccc21 1772640022 KULCYZOAYJNEOC-HNNXBMFYSA-N 482.462 4.416 0 1 JIAF CC[C@@H](C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356454652 SENGWVUFOJLNFP-POWJTERVSA-N 480.730 4.132 0 1 JIAF COc1cc(Br)c(-c2onc(C(C)(C)C)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OC 775542 VAJYRCCXPCNHRA-CABCVRRESA-N 481.387 4.452 0 1 JIAF CCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832281 XZTYHZLGMBRKDV-UHFFFAOYSA-N 454.490 4.419 0 1 JIAF COC1=CC(=O)N(C(=O)[C@H](C)[C@H](CCCCC(Cl)(Cl)C(C)(Cl)Cl)OC(N)=O)[C@@H]1C 14594398 RYDJXLMYSWZJPD-UTUOFQBUSA-N 492.227 4.302 0 1 JIAF biogenic COc1ccc(CN2CC[C@H]3CC(=O)N(CCc4cccc(OC)c4OC)CC[C@H]3C2)cc1 15672756 NBGUBSQFYUJBBO-GOTSBHOMSA-N 452.595 4.016 0 1 JIAF biogenic NC(=O)c1cnc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2c1Nc1ccccc1 28960643 DNKHIQYGFZLWBO-UHFFFAOYSA-N 452.514 4.217 0 1 JIAF Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(OCCCN(C)C)cc2Cl)c(C)c1 34817560 CNMYEWZVDOUQOP-UHFFFAOYSA-N 489.045 4.302 0 1 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 35327748 LCLNJSHWCYQRLT-QMSNKXFJSA-N 493.714 4.192 0 1 JIAF biogenic COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1OC1CCCC1 35972124 SPQJQLMNHCRQEE-MHZLTWQESA-N 456.546 4.319 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)s2)cc1N1C[C@H](C)N[C@H](C)C1 35984975 ADEUJLRFCPZMMU-CALCHBBNSA-N 457.621 4.411 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)OCCc2ccccn2)C(C)C)cs1 82070420 QJNDQSWZFLUUHD-NRFANRHFSA-N 453.564 4.144 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 82195014 CHTKCUSVOJRYFS-KPFFTGBYSA-N 491.654 4.108 0 1 JIAF COc1ncc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 95563570 YUNNMYFFOLAHHL-UHFFFAOYSA-N 478.446 4.298 0 1 JIAF O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Br)cc(Br)c1 95589812 ZUAYTDOBDDXMEQ-QPJJXVBHSA-N 476.168 4.297 0 1 JIAF CC(C)[C@@H]1C(=O)N[C@@H](c2ccc3c(c2)OCO3)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 95664153 AVKBHOYPOJUHQT-AZNLDEIYSA-N 464.562 4.487 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)NC[C@H]1C 95686820 GLSDMRJECUHNNS-ZMPRRUGASA-N 474.989 4.078 0 1 JIAF COc1cccc(C2=N[C@@H](NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)c1 96284869 LNAXUPYBJSUPHK-DEOSSOPVSA-N 453.502 4.360 0 1 JIAF COc1ccc([C@H](C)NC(=O)COc2cc(C(F)F)c3c(-c4ccccc4)nn(C)c3n2)cn1 117512960 XUCPLVDEFHBGNJ-AWEZNQCLSA-N 467.476 4.233 0 1 JIAF CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)nc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 136031989 HLJDFQMSWCGSIM-SJORKVTESA-N 481.482 4.272 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]32C)[C@@H]2O[C@H]3OC(=O)C[C@@]31O2 138062117 RABBRGJJXRWNML-LUOQHXBRSA-N 490.593 4.046 0 1 JIAF Cc1ccc(-n2nc([C@H]3CCCN(CC4CC4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 142448534 ARQJXPUDPBAJNS-FQEVSTJZSA-N 455.566 4.065 0 1 JIAF CC1(N(C[C@@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CCCC1 148604002 KHNNUPZXKPLNLK-QHCPKHFHSA-N 450.551 4.418 0 1 JIAF COc1cc2nc(N3CCCCC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC 149539834 KURLMMRJOZNDML-UHFFFAOYSA-N 475.593 4.354 0 1 JIAF CN(C)C12C[C@H](OC(=O)CCN3CCC(O)CC3)C([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 169290230 BSRAWBYCTCKUOT-NOCAMVGQSA-N 476.661 4.427 0 1 JIAF CNC(=O)c1nc(-c2ccccc2)sc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701703 KJZRFDFEPJSGOD-UHFFFAOYSA-N 471.546 4.228 0 1 JIAF COc1ccc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@@]12C=C[C@@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2 169721547 ZRGVFUGLXNQEIK-IFWGEFTBSA-N 456.586 4.122 0 1 JIAF in-vivo Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2cc(N3CCOCC3)ccn12 206101250 QDBQXAHDNLLVQI-UHFFFAOYSA-N 494.502 4.294 0 1 JIAF Cc1ccc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)cc1-c1nc(CO)[nH]c1C(F)(F)F 220790555 FLZNTFMXSBHYAE-UHFFFAOYSA-N 458.415 4.089 0 1 JIAF O=S(=O)(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1Br 221456961 ACYXPLVQBWYJDC-UHFFFAOYSA-N 478.416 4.032 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299880154 LTWRAMMDOXPQIE-MYEKKWIISA-N 460.933 4.389 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 299880525 MKYZKAFPJXTPKF-NLWGTHIKSA-N 464.324 4.009 0 1 JIAF CN(C)CCOc1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 586963948 RXNNWEBDICORSZ-UHFFFAOYSA-N 485.013 4.288 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c2c1 587115345 KMPIEDFKNJHFER-UHFFFAOYSA-N 450.442 4.397 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(OC)n(-c5ccccc5F)n4)[nH]c3c2)cc1 587156430 NOYSVXOKDDLOIH-UHFFFAOYSA-N 493.520 4.373 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3[C@H](C(=O)OC)C[C@@H]1N3C(=O)OC(C)(C)C)CC2=O 587489233 SYVIVEFYUFWCOG-XHFAZCCNSA-N 459.539 4.010 0 1 JIAF Cn1cc(C(=O)Oc2ccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cn1 587578965 CASFHFSTNKASOR-GJZUVCINSA-N 456.454 4.222 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCC(C(N)=O)CC2)(c2ccc(Cl)cc2)N1 587705217 XQLPRZLTLMEKNJ-FATZIPQQSA-N 494.836 4.217 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1-n1c2nc2ccccc2c1=O 587793149 QJPTXHPDSJMKNU-RKNYENMMSA-N 462.322 4.427 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587836469 VPJMBSKZEJCWDI-GTJPDFRWSA-N 450.304 4.048 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C[S@@](=O)Cn1cc(Cl)cn1 587858987 FGNBEJFACDRVOF-MUUNZHRXSA-N 461.758 4.152 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@]45C[C@H]6C[C@@H](C4)C(=O)[C@H](C6)C5)[nH]c3c2)cc1 587968406 CQLXCUDAIJNHDK-ZBCKGMCPSA-N 451.548 4.019 0 1 JIAF C=CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@H](c2ccccc2)C1 621478574 ZPJPZBJLIIKUPK-IRXDYDNUSA-N 454.470 4.103 0 1 JIAF C=CC(=O)Nc1cc(F)cc(Nc2ccnc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)n2)c1 641719635 OYYZCQRLLINEAT-UHFFFAOYSA-N 499.506 4.774 0 1 JIAF CNC(=O)c1ccc(OC)c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 653867842 XXHNDRSEJAXPLM-UHFFFAOYSA-N 466.409 4.343 0 1 JIAF CCN1C(=O)[C@@H]([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)C(=O)c2ccccc21 962957006 MOBPPXFYYYFUNY-URXFXBBRSA-N 472.507 4.438 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](CC2OCCO2)(c2cccc(F)c2F)N1 963165978 BZJAKOMSBGURBX-XOBRGWDASA-N 477.813 4.243 0 1 JIAF COc1cccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)c1 1772577819 OQALUPRPYHSUER-UHFFFAOYSA-N 460.578 4.434 0 1 JIAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](c2ccccc2)C(F)F)c(F)c1 1772599494 GVGWMLLMEXLVRY-HXUWFJFHSA-N 456.468 4.495 0 1 JIAF CCCC1([C@H](O)c2cccc([C@H]3[C@H](Cc4cccc(OCC(=O)O)c4)C(=O)C[C@H]3O)c2)CCC1 1772656944 LJMMSVVQMJQKGD-STAKNXPZSA-N 466.574 4.430 0 1 JIAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CC(=O)N4CCOCC4)cc3)ncc2Cl)c1 1857765065 JFCNNUXZPAQFEF-UHFFFAOYSA-N 493.951 4.192 0 1 JIAF Cc1ccc(N[C@@H]2CCN([C@H]3C(F)=Cc4c5n(cc(C(=O)O)c4=O)-c4ccccc4O[C@@H]53)C2)cc1 1911586263 JRVBFWOYCLPNRL-JWFGRAFASA-N 473.504 4.157 0 1 JIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O 2356341968 BGGYAYMMFYBWEX-VABKMULXSA-N 481.655 4.489 0 1 JIAF CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c([C@]3(O)CCC(=O)C[C@@H]3O)cn(C)c2=O)CC[C@@H]1C 2356628762 CYNJYGDSSURTLH-YCSUFGKWSA-N 489.653 4.267 0 1 JIAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](C[C@H](O)CC(=O)O)OC(C)=O)[C@H]21 2356813263 CFAWSVXUCLXANI-QHJMZTOPSA-N 464.599 4.286 0 1 JIAF CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 1656495 GYNFOCMRARYTHB-VSKRKVRLSA-N 482.625 4.202 0 1 JIAF CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)Cc2ccc4c(c2)OCO4)C3)c1 12080104 HGVDPXCQTLMKEK-FQEVSTJZSA-N 461.489 4.395 0 1 JIAF O=C1[C@H](CC(F)(F)F)SCN1CCCCN1CCN(c2nsc3ccccc23)CC1 13759388 UCUYUQLHQLTCSM-KRWDZBQOSA-N 458.575 4.052 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@](c4cccc(F)c4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 26010935 AOTOOIFRWJPXJS-IEMNPEDLSA-N 487.593 4.339 0 1 JIAF O=C(O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 28817138 AWFCPTZKALKFEK-UHFFFAOYSA-N 499.550 4.307 0 1 JIAF COc1ccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1 36089493 PXHYKZAQKZISEK-UHFFFAOYSA-N 475.980 4.471 0 1 JIAF Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O 49112808 AMMFJRHKDLEQCV-UHFFFAOYSA-N 452.436 4.009 0 1 JIAF CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1 66078142 DIYKWUVKHLKLII-UHFFFAOYSA-N 482.585 4.479 0 1 JIAF O=S(=O)(NCCc1c[nH]c2ccc(F)cc12)c1ccc(Br)cc1OC(F)(F)F 66079949 CAUUNHMIPNQTQJ-UHFFFAOYSA-N 481.265 4.489 0 1 JIAF C[C@@H](C(=O)NC[C@@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 73221814 JEFLZBMOFTXIKK-GCJKJVERSA-N 466.578 4.423 0 1 JIAF CCNc1nc(NCC(C)(C)CNC(=O)c2nccc3ccccc23)nc2cc(OC)c(OC)cc12 82119442 ABNOTKCKVZHILT-UHFFFAOYSA-N 488.592 4.495 0 1 JIAF O=C1N[C@@H](Cc2ccccc2)COCc2cnnn2CC[C@@H]1Cc1ccc(-c2ccccc2)cc1 95665206 VFADCRLOJDACES-SXOMAYOGSA-N 466.585 4.452 0 1 JIAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C 95688030 WONKMOQXODRZRA-XLNZFTOWSA-N 496.608 4.073 0 1 JIAF N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 141452048 PAWYDNPYJNAJHA-NEPJUHHUSA-N 483.466 4.452 0 1 JIAF COc1ccc(COc2nc(N3CCC4(CC3)CC4)ncc2C(=O)NCc2ccccn2)cc1Cl 144857508 XAXNQDDRESESHR-UHFFFAOYSA-N 493.995 4.423 0 1 JIAF CCS(=O)(=O)c1ccc(OC2CCC(F)(F)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146432676 CPPVPVMEYLNEAH-UHFFFAOYSA-N 450.507 4.284 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1OCCO 169695263 PLGXUQQCRKXKLB-LEWJYISDSA-N 478.570 4.070 0 1 JIAF Cc1c(C(=O)Nc2ccc(Oc3ccnc4c3CNC(=O)N4)c(F)c2)cnn1-c1ccccc1 205493101 IEUZMGFDZGWUSU-UHFFFAOYSA-N 458.453 4.395 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(OCCN2CCOCC2)c(-c2cncnc2)c1 205918616 HUNSQMTVJSRHTB-UHFFFAOYSA-N 488.466 4.006 0 1 JIAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1 219595657 FLQZBDLXWLNEHF-IBGZPJMESA-N 492.605 4.258 0 1 JIAF CCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1 219842566 ZVOIZFFFPDDJHJ-UHFFFAOYSA-N 477.590 4.339 0 1 JIAF C[C@@H]1C(=O)CC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 238775393 TVADLYMQFJGHHL-VBHFJIQMSA-N 452.547 4.034 0 1 JIAF CCOC(=O)[C@H](Cc1ccccc1)C1=NC=N[C@H]2[C@H]1N=CN2c1ccc(OC(F)(F)F)cc1 261163452 RHYIQRLLDJSZDP-HLAWJBBLSA-N 458.440 4.033 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)Cc2ccccc2OC)C1 299883904 SDSYURZOOABVNB-YSZBQJHXSA-N 456.558 4.040 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1 586961530 VSPCSENLCIPJCO-NDEPHWFRSA-N 498.468 4.096 0 1 JIAF CCOC(=O)c1cc(Br)c2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2c1 587117598 DXYKJFDQOCZKMK-UHFFFAOYSA-N 484.232 4.421 0 1 JIAF Oc1nc(O)c(I)c(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)n1 587182942 QBVYCWXYMFVJSQ-UHFFFAOYSA-N 487.282 4.312 0 1 JIAF COc1ccc([C@]2(CCn3cncn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587344085 VWXPJHGKEGWEFN-AHWVRZQESA-N 459.477 4.476 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c([nH]c(C)c2CC)CC[C@H]1CN1CCOCC1 587475518 OUTXKMLDOXWPKB-XRHLQHRESA-N 452.595 4.299 0 1 JIAF COc1cccc([C@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587588766 LMNCKGUYDSAFQL-ATIYNZHBSA-N 457.438 4.333 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@H]3CCc4nnc(C5CC5)n4C3)c(=O)c3ccccc23)cc1OCC 587669627 LIWJPRBWGYKUGM-IBGZPJMESA-N 499.571 4.233 0 1 JIAF COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587770170 CPZYJHNJUWGSMA-WNSKOXEYSA-N 463.391 4.227 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCN1CCOCC1 587775435 SETVLGDXLSQDOY-FYSMJZIKSA-N 493.417 4.322 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(C(=O)CCc5ccccc5)nc4c3)cc2)CC1 587954480 WVPRQGVXAUZWGU-UHFFFAOYSA-N 481.600 4.378 0 1 JIAF O=C1COc2ccc([C@@]3(CC(=O)C(F)(F)F)NC4(CC4)Cc4ccc(Br)cc43)cc2N1 961618187 XWHSFDWHRQHKMX-OAQYLSRUSA-N 495.295 4.223 0 1 JIAF CCOC(=O)[C@@]1(c2cc(Br)ccc2OC)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962631081 QGSBFFGQRUBBHZ-FATZIPQQSA-N 478.383 4.158 0 1 JIAF COc1cc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OC(=O)c1ccco1 962646048 SNBVGFLYFASCCA-HOFKKMOUSA-N 472.497 4.244 0 1 JIAF Cc1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)ccc1F 962915263 BDQGAYKIPUISBF-YBXDKENTSA-N 472.532 4.492 0 1 JIAF COc1ccc2c(c1OC)[C@@](c1ccccn1)([C@H]1CCSC1)N(C(=O)c1ccccc1N)CC2 963159049 PIUUNKYFEPCEJQ-PPHZAIPVSA-N 475.614 4.376 0 1 JIAF O=C1[C@H](Cc2c(F)cccc2Cl)[C@]2(C=CN1CCc1ccccn1)NCCc1ccc(O)cc12 963340170 FWXNVKNMEAZEFN-WNCULLNHSA-N 477.967 4.378 0 1 JIAF CC(=O)Oc1ccc([C@@]2(c3cccc(Cl)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963492476 RJLMVJQPKQRJGU-DHLKQENFSA-N 451.906 4.170 0 1 JIAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc3ccccc23)C[C@@H]1c1cccs1 1772581353 KJOMPEJABZPODX-JOCHJYFZSA-N 454.617 4.116 0 1 JIAF Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(N3CCOCC3)nc2)sc2ccccc12 1772603361 OYLREVJZFPRCOW-UHFFFAOYSA-N 457.621 4.437 0 1 JIAF C[C@H](C(=O)NC1CCC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772618592 NZTFBWDUBBORBU-HNAYVOBHSA-N 478.515 4.080 0 1 JIAF O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 1857614092 OENHPPNGMAZPGU-NDEPHWFRSA-N 496.611 4.303 0 1 JIAF COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 1857760574 BQRWVMGYVBRTGW-UHFFFAOYSA-N 457.512 4.292 0 1 JIAF COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)C2)cc(OC)c1OC 1857766287 NKVYIPMPMGSCNR-QHCPKHFHSA-N 476.581 4.083 0 1 JIAF CC(C)=C1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@H]5[C@@H]4CC[C@H]3[C@@H]2O)C1=O 2356407274 VSNSBSZXWOFUMA-XOIRKMDPSA-N 472.714 4.084 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCCc3cnc[nH]3)C[C@@H](c3ccccc3F)N12 2356491437 KVICJBLFDNXICL-JTQLPTLWSA-N 487.579 4.207 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC[C@@H]3CCCO3)C[C@@H](c3ccccc3F)N12 2356656820 YYHHDVFRVXBRKV-JVVJQHKISA-N 477.580 4.420 0 1 JIAF COC(=O)C1=C[C@H](OC(C)=O)CC(C)=CC=C(C(C)C)C[C@@H](OC(C)=O)C(C(=O)OC)=CCC1 2356677638 HBXZGJYKFRYIFQ-ISKFKSNPSA-N 476.566 4.151 0 1 JIAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H](C)[C@@]23Cc2c(O)cc(C=O)c(C=O)c2O3)C(C)(C)[C@H]1OC(C)=O 2356833289 IFMKCDOLZBVXTP-LUHLISHLSA-N 486.561 4.037 0 1 JIAF COc1ccc(CN2CCC[C@H](O)[C@@H](NC(=O)c3ccc(OCc4ccccc4)cc3)C2)cc1 2356860230 UCZHLMDAIQAZTB-SVBPBHIXSA-N 460.574 4.030 0 1 JIAF COCCNC1=N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1 15937428 AZIFWENGHFPMIR-NRFANRHFSA-N 461.484 4.301 0 3 JIAF CC(C)C[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccccc2)C1=O 36382384 WTVVDPFBVOIUCW-HSZRJFAPSA-N 456.594 4.177 0 3 JIAF O=C(NCc1cccc(Cl)c1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12 205216342 GNILTWCUEPVPEO-UHFFFAOYSA-N 478.858 4.140 0 3 JIAF C[C@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1 4148867 UNQAFCRGVDNAIH-USXIJHARSA-N 485.469 4.095 0 1 JIAF NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 13586773 PTJZZOFOABOXMY-QHCPKHFHSA-N 472.545 4.334 0 1 JIAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2ccc(-c3cccnc3)cc21 13737537 GSUNTIMAZVIJEX-XUZZJYLKSA-N 457.559 4.215 0 1 JIAF O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCN1CCN(c2cccc(Cl)c2)CC1 13839376 JAKRVNFVZSOYIR-UHFFFAOYSA-N 474.992 4.018 0 1 JIAF Oc1ccc([C@H](O)[C@@H]2c3cc(O)cc(O)c3[C@H](c3cc(O)cc(O)c3)[C@@H]2c2ccc(O)cc2O)cc1 15262375 BNGOSMIQKCAGQH-WOHWVRMTSA-N 488.492 4.372 0 1 JIAF biogenic C[C@H](CN1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 22931020 VQZDZTOKSITKJO-XXBNENTESA-N 464.564 4.190 0 1 JIAF CC[C@H](C)NC(=O)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1cc(OC)c(OC)c(OC)c1 35212312 QKMIKDMANNWRNY-NDGOPHNLSA-N 476.570 4.023 0 1 JIAF C[C@H](Nc1c(-c2c(F)cc(OCCCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F 40576512 NSIRLJFAZOCMEI-VIFPVBQESA-N 465.810 4.237 0 1 JIAF OCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21 40848504 ASJJTDYONFZUFP-UHFFFAOYSA-N 491.803 4.469 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccccc4)cn3)CC2)c2ccccc21 40954583 QBSPAQGGGNJUES-UHFFFAOYSA-N 462.575 4.094 0 1 JIAF CC[C@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44146215 PIVZMSAIAWUOJD-OADTURDHSA-N 480.730 4.132 0 1 JIAF CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CCC(=O)N(C)C)cc1 45384328 ODKWGBYTXDKXFO-UHFFFAOYSA-N 478.574 4.232 0 1 JIAF O=C(C[C@@H]1C/C=C/CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 49045324 DRDSZZCLAHXSAE-DIQFXESUSA-N 454.954 4.103 0 1 JIAF CO[C@@H]1O[C@H](COc2ccccc2C(C)C)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(OC2CCCCC2)cc1 49051258 WBYAARKBWRQYQL-RKFAPSRVSA-N 486.605 4.441 0 1 JIAF CCNC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2F)CC1 72181001 WIGSPKSKQKXYFM-DEOSSOPVSA-N 454.590 4.200 0 1 JIAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccccc1OCC 82192459 XFOGZFCXOVBTCY-KDBREVJYSA-N 450.579 4.201 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95693041 IOFIBAZLXDARLU-YZIHRLCOSA-N 481.637 4.084 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CCCC2)O3)cc1 95699408 HUDOXNPGJVTKHC-UZINWLIJSA-N 465.638 4.399 0 1 JIAF CCOCCN(CC1CC1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 96172574 ZECJXFJZPDYPPQ-UHFFFAOYSA-N 475.611 4.488 0 1 JIAF COc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)c(OC)c1OC 104075889 MMWYXBCUHXKTEE-QVKFZJNVSA-N 457.523 4.243 0 1 JIAF COC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@H](O)Cc1cc2ccccc2s1 118265756 OFYGDABHZMDJAG-UWLIMTBCSA-N 468.615 4.300 0 1 JIAF Cc1ccc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)cn1 118771763 ZULSSRSYNYTFLW-VWLOTQADSA-N 457.440 4.486 0 1 JIAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2Cl)c2cc[nH]c2c1=O 146753828 HFBQMUDGBKXMKA-UHFFFAOYSA-N 461.902 4.490 0 1 JIAF CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@H]2C3)ccc1OC 169692386 XENMXNXHQDFLNU-WRHDZBKDSA-N 470.635 4.461 0 1 JIAF COc1cccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5OC)c(=O)c34)C2)c1 200556702 UOJYUYZXQNFVDA-LJQANCHMSA-N 461.587 4.171 0 1 JIAF COc1cc(OC)cc(N(CCn2ccnc2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204172158 LAQISKDGTLGFIK-UHFFFAOYSA-N 469.549 4.391 0 1 JIAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N3CCc4c(cnn4C(C)C)C3)[nH]c12 205652708 UGFHBOCOVGOMFS-UHFFFAOYSA-N 495.591 4.386 0 1 JIAF Cc1cc(CNc2cc(C)nc3c(-c4ccc(Cl)c(NS(C)(=O)=O)c4)c(C)nn23)ccn1 211880122 IFHLVPJTNRJPKB-UHFFFAOYSA-N 470.986 4.354 0 1 JIAF C[C@@H]1[C@H](NC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 299888100 ZWGXRXVLJUBAPE-JTDQPSCISA-N 450.579 4.266 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc([C@@H](N)N=O)cc3[nH]1)C(=O)OC2 586914990 DVVFAVDZMVCCEQ-YEESQDLQSA-N 450.495 4.101 0 1 JIAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577403 KGBFWEGMYDDPLH-SKCUWOTOSA-N 479.444 4.122 0 1 JIAF C[C@H]1COc2c(F)c(F)cc3c2N1C=C(C(=O)O)[C@@]31N[C@H](C)Cc2ccc(F)c(Br)c21 587738021 JHAJYMMODXYTBQ-BNMUBRSASA-N 495.295 4.214 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nnn(-c2ccc(Cl)cc2)c1C 587868659 QYVPIDUMRWHYGX-UHFFFAOYSA-N 462.819 4.204 0 1 JIAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(Br)cc3)c2O)c(O[C@@H]2CCOC2)c1 587926350 XHSVNOMXJAQJSD-MRXNPFEDSA-N 474.307 4.272 0 1 JIAF O=C1N[C@H]([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)Nc2scc(-c3ccccc3)c21 962622316 ASFWSMLTJJASRM-NEWSRXKRSA-N 489.475 4.135 0 1 JIAF Cc1cc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc(C)c1OCC(=O)NCC(F)(F)F 962767662 PYAOSQDBRQQSST-IEBWSBKVSA-N 488.428 4.096 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(Cc1ccccc1)c1ccccc1N 963136492 FSKIDHGNHOGFND-NLFFAJNJSA-N 465.575 4.458 0 1 JIAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2cc(OC)c(OC)c(OC)c2)C(=O)OC)cc1 1772570253 IZPZANBLWCBDJF-MZNJEOGPSA-N 473.566 4.100 0 1 JIAF COc1cc(C(=O)N2C[C@@H]3CCN3C(=O)[C@@H]2C)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772610327 QDPUMLWGBPJVGR-SOVGHPHASA-N 486.931 4.058 0 1 JIAF Cc1ccc(-c2ccc(C(=O)N[C@@H](c3nc(C)c(CCCO)s3)[C@@H]3CCCCN3)[nH]2)cc1F 1772625874 CQYFELFFEPDKEA-NZQKXSOJSA-N 470.614 4.432 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CCC(N2CCOCC2)CC1 1772629665 IIRSEKVQHTWQPT-UHFFFAOYSA-N 468.504 4.297 0 1 JIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@H](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCCO)C2 2356853343 RFWGAXDHTKPMCK-GZWXVEPWSA-N 457.703 4.499 0 1 JIAF CC(=O)Nc1cc(-c2cccc(NS(C)(=O)=O)c2)cn2c(-c3cccc(C(C)=O)c3)cnc12 61930569 ZFDPZSGMOTVBKZ-UHFFFAOYSA-N 462.531 4.201 0 3 JIAF CC(C)N(C(=O)[C@H]1C[C@@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C 61946967 GPZQOLZSBMMVLY-JLDOJFOQSA-N 494.680 4.354 0 3 JIAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc3c(C)cc(=O)oc3c2)c2ccc(OC)cc21 206032328 XKMCQNVGFQQLMO-VWLOTQADSA-N 472.497 4.224 0 3 JIAF Cc1cn(S(=O)(=O)c2ccccc2)c2c(OCc3ccccc3)cc(NS(C)(=O)=O)cc12 1655816 QCTIOGQIHRSREV-UHFFFAOYSA-N 470.572 4.137 0 1 JIAF COc1ccc(CN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 2492597 FGMANROUOBPUFS-DEOSSOPVSA-N 450.579 4.484 0 1 JIAF COC(=O)c1ccccc1NC(=O)Cn1c(=O)cc(C)c2c(C)nn(-c3cccc(Cl)c3C)c21 8604080 WRQXJUUFACRSAG-UHFFFAOYSA-N 478.936 4.191 0 1 JIAF CCOC(=O)N1CCC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)CC1 9775299 DUXSYRIPMPXCNC-UHFFFAOYSA-N 475.471 4.074 0 1 JIAF CC[C@@]1(C2CCN(Cc3ccccc3Cl)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12028452 MRVZDMKDSISAJS-FNZWTVRRSA-N 483.996 4.093 0 1 JIAF O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)[C@H]1CNc2ccccc2C1 13976884 ARMLWLUUIPHVKZ-NOZRDPDXSA-N 490.648 4.376 0 1 JIAF O=C(O)[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1 26968199 FPIDUCRATVOLRA-RUZDIDTESA-N 487.506 4.380 0 1 JIAF COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 40872844 ZXYSCJISDAKHPX-IRFVERNZSA-N 470.606 4.431 0 1 JIAF Cc1cc(-c2ccc(CNC3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1 45189874 HLWJGFHOOFLFNF-UHFFFAOYSA-N 489.685 4.293 0 1 JIAF COc1cc(OC)cc(N2CCN(CCNCCOc3ccccc3)[C@@H](c3ccccc3)C2)c1 58487461 GYFRBAIYZKXOIP-MUUNZHRXSA-N 461.606 4.236 0 1 JIAF Cc1cc(C)nc(O[C@H](C(=O)O)C(COC(=O)c2cccnc2)(c2ccccc2)c2ccccc2)n1 72173052 APWAFMGZZLQGBG-XMMPIXPASA-N 483.524 4.164 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 82197964 YXECCRBQLVTCOF-MSKPGIJVSA-N 452.570 4.070 0 1 JIAF CC[C@@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82228013 YZHXHCMMRVUTFI-MRXNPFEDSA-N 479.408 4.478 0 1 JIAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C 95688847 XAICKZHKLVEFIU-IECBHUPTSA-N 496.608 4.073 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95732241 NAZKFJIDOIPBCY-GNBJCERTSA-N 495.570 4.379 0 1 JIAF O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1cccs1 100286696 UXYXDLIROGTOLG-MSOLQXFVSA-N 455.333 4.057 0 1 JIAF COc1cc(OC)cc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1 103176014 XUEWEXVLJLWNDU-QHCPKHFHSA-N 471.966 4.360 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)Cc2ccccc2OC)C1 104551737 KUPUKYZPDIXENP-TUEWKVEFSA-N 470.654 4.451 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@H]([C@H]3C)C4(C)C)N(C(=O)c3ccco3)C2)c1 104628618 LNTAWKMFIANKDA-NUNHOIDESA-N 480.605 4.275 0 1 JIAF O=C(c1csc(-c2ccncc2)n1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1 115096795 VESILPJNPBIHBR-DEOSSOPVSA-N 473.945 4.066 0 1 JIAF CCn1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(-c2cccc(C(F)F)c2)c1C 148953426 PXHDEUMLEMRTAN-UHFFFAOYSA-N 474.529 4.115 0 1 JIAF OC[C@@]1(CCCCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 169365357 SKIDMCPEQHYTLO-IKETYLIHSA-N 489.656 4.204 0 1 JIAF Cc1ccc(/C=C2\CN(CCN3CCOCC3)C[C@H]3C2=NC(=S)N[C@@H]3c2ccc(C)cc2)cc1 169730297 CWPXNFBMSPIURZ-MJIDRWAVSA-N 474.674 4.021 0 1 JIAF COc1ccc(Cn2nc(N3CCCC3)nc2CCc2nc3c(Cl)cc(Cl)c(C)n3n2)cc1 210678877 WXBGRWPXCUUDSN-UHFFFAOYSA-N 486.407 4.378 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]23C)C1 257421776 FYYIHVSEGVWNCF-ZBWJSMNXSA-N 458.639 4.158 0 1 JIAF endogenous,in-man CN(C)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1 299864530 RRTBNVCLHXBHOL-INIZCTEOSA-N 476.961 4.148 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1 299881619 OHROGAMBIHIDPO-IQONCRDZSA-N 471.550 4.499 0 1 JIAF COc1ccc(CN2C=N[C@@H]3CN(C(=O)C(c4ccccc4)c4ccccc4)[C@@H](C(=O)O)C[C@H]32)cc1C 473120702 PEHBGEUHZVBQKM-TWJOJJKGSA-N 497.595 4.102 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5CCCC(=O)CC5)[nH]c4c3)cc2)CC1 586883988 FYQFJARLSKOGNE-FQEVSTJZSA-N 459.594 4.179 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cccnc5[nH]4)c3c2)cc1 586954086 VNCGQHKFXRKJDY-UHFFFAOYSA-N 461.503 4.078 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(C(=O)O)c(F)cc4[nH]2)cn3C2CC2)C1 587173006 PRXPJHSSTHIUGJ-ZDUSSCGKSA-N 493.514 4.174 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(Cl)ccnc4[nH]2)cn3C2CC2)C1 587173426 VEJRAVDXRVHMCA-CYBMUJFWSA-N 466.948 4.385 0 1 JIAF COC(=O)c1cc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2c(F)c1Nc1ccccc1 587226154 WAYNQBBTFREOOJ-HNNXBMFYSA-N 462.481 4.316 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(CCN(Cc3ccccc3)C[C@H]2C(=O)O)[C@@H]1c1ccc(F)cc1 587344921 OGCIKTFDZBCDAH-CAKYRVLISA-N 461.489 4.236 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547220 LFFBGGGDYZIDLQ-OFVILXPXSA-N 466.873 4.425 0 1 JIAF COC(=O)C1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587584412 XSOWOXBKCVANJG-ZEQKJWHPSA-N 459.498 4.485 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609981 WSFCCHZRBMBTCK-DHLKQENFSA-N 467.543 4.348 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)c(=O)c3ccccc23)c(O)c1 587666293 CSOZZABOQHMGNE-MRXNPFEDSA-N 480.565 4.169 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(N)cc1C(=O)c1ccc(N)cc12 587747775 RYRBDUPFELDAEW-BGJPBQGDSA-N 452.327 4.123 0 1 JIAF Cc1ccc([C@@]2(c3c(N)nc4n3CCC4)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587774323 MHRDPMBXAMHXLD-QKFKETGDSA-N 455.375 4.448 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587839258 GFLJHUMAJMZRJA-SPLOXXLWSA-N 469.420 4.416 0 1 JIAF C[C@]1(c2cc(F)cc(S(C)(=O)=O)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962960076 RPRDPIFQZDTABL-HXUWFJFHSA-N 457.489 4.163 0 1 JIAF Cc1ccnc2c1CCN[C@]21C=CN(CCCn2ccnc2)C(=O)[C@H]1Cc1c(F)cccc1Cl 963069205 CVXRMFJJLFFAMM-RLWLMLJZSA-N 479.987 4.025 0 1 JIAF C=CN1CCCC[C@H]([C@@]2(C3CC3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)C1=O 963187669 SMMPSWVTKWMUKH-FIKMYACPSA-N 456.892 4.335 0 1 JIAF CN(C)Cc1ccn2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)c(C3CC3)nc2c1 1857550548 NHKVHCSRVUQLKC-UHFFFAOYSA-N 482.636 4.226 0 1 JIAF CCS(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1 1857773011 HSHGYMQXEMOWKC-UHFFFAOYSA-N 453.583 4.145 0 1 JIAF CCCNC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1 1911571415 PTZCOTMMBQEIKX-UHFFFAOYSA-N 470.533 4.213 0 1 JIAF NC[C@@H](O)CNCCC=CCCCCCCCCCCCCCCC=CCCNC[C@H](O)CN 2356306761 JJQSBYXMZPCUGK-VSGBNLITSA-N 482.798 4.159 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=Nc3ccccc3)[nH]c1[C@H]2CC(=O)N1CCCCC1 2356318190 XYQQMFQZYUAVRS-MRBNAHHJSA-N 483.678 4.127 0 1 JIAF CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H]2[C@@H]3C(=CC[C@]12C)[C@](C)(O)CC[C@@H]3C(C)(C)O 2356396300 GVXHYSNXVSIQNL-BNGLVRJASA-N 486.605 4.498 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)CCC2=C3[C@@H]4O[C@@]1(C)[C@H]2CC[C@]3(C)[C@@H](c1ccoc1)OC4=O 2356445908 SAKHPJFLERYVSP-XYALZYNNSA-N 456.535 4.316 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)Nc1ccccc1 2356619507 IWMHBOGKQVZTTB-SYRHXYJESA-N 497.661 4.326 0 1 JIAF Cc1ccc2c(c1C)C1=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]4CC[C@]3(C)[C@@]1(CO)CC2 2356691374 HTUHZRNLIWZZKI-MHVLEKHGSA-N 468.634 4.271 0 1 JIAF CCCCOCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2110716 PMZGZYUIGCTLSO-MUUNZHRXSA-N 488.588 4.345 0 1 JIAF biogenic CN(CCCNC(=O)c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC(C)(C)O2)c1ccccc1 2488021 SSLZTQROFYJQGD-ISKFKSNPSA-N 451.611 4.314 0 1 JIAF COc1cc(OC)nc(O[C@@H](C(=O)O)C(Oc2ccccc2)(c2ccccc2)c2ccccc2)n1 13756048 FMKPVIZIITXJDD-DEOSSOPVSA-N 472.497 4.349 0 1 JIAF COc1ccc(NC(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)cc1Cl 20104010 WYTSPTIBJQCNMH-UHFFFAOYSA-N 474.952 4.266 0 1 JIAF O=c1[nH]c2cccc(Oc3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)c2[nH]1 45366576 JZFWIQBFJMBMKY-UHFFFAOYSA-N 465.409 4.348 0 1 JIAF CNC(=O)c1cccc(C2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1 64539821 JEIHESXJLSILKT-UHFFFAOYSA-N 467.435 4.199 0 1 JIAF COc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(C)cc3)[C@@H]2S(=O)(=O)CC2=NCCO2)cc1 72118391 IUXQMHKWXSTENC-RRPNLBNLSA-N 489.597 4.181 0 1 JIAF COc1cccc(N2CCN(C[C@H](O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)c1 73142001 FNHBLKXIXCLLOA-VWLOTQADSA-N 492.591 4.212 0 1 JIAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 73162371 QSRNSKPRJDYDGI-VWLOTQADSA-N 480.555 4.342 0 1 JIAF COc1ccc(CCNc2nc(NCCCn3ccnc3)nc3cc(OC)c(OC)cc23)cc1 82131754 HXESVTVCLDPNHV-UHFFFAOYSA-N 462.554 4.009 0 1 JIAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2CCc2ccccc2F)c(C)c1 82190872 MIVANBXXCDVGHZ-UHFFFAOYSA-N 473.552 4.384 0 1 JIAF CC(=O)c1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCc2ccccc2)cc1 82191044 WDPRJBFEMLULJT-SFHVURJKSA-N 483.572 4.219 0 1 JIAF C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCCCC4)c4ccc(Cl)cc4)CC3)c21 95580355 SBBKNPLQAOQYBE-SXSPYAJSSA-N 498.071 4.025 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C 95687114 ZAYQWEGXMJCZSW-GNMOFYLKSA-N 493.648 4.084 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)cc1 95875382 ZMAZWNHIUCVENS-GVAUOCQISA-N 489.582 4.232 0 1 JIAF CCC[C@H](Oc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170474 WABICJZHMMDLSC-IBGZPJMESA-N 476.455 4.411 0 1 JIAF O=C1c2ccccc2C(=O)N1CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 96922439 TZHRPPAWFBZUEC-UHFFFAOYSA-N 467.569 4.023 0 1 JIAF O=C(N[C@H]1CCc2cc(Cl)ccc21)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103302871 HNBNSRMVIRFWNX-KRWDZBQOSA-N 455.852 4.463 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104267907 GZJLALJCYLFRNM-PKTZIBPZSA-N 467.029 4.247 0 1 JIAF Cc1ccc(N[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H]([C@H]3COC(C)(C)O3)O[P@@]2(=O)c2ccccc2)cc1 204902448 IKVOFDAMYNPSSA-RSERMMFASA-N 473.506 4.407 0 1 JIAF CC[C@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 238745692 UVZWDXITDZCRDZ-NVVBAYIOSA-N 450.579 4.496 0 1 JIAF COC(=O)c1ccc(-c2cc(-c3cc(C(=O)OC)ccn3)nc(-c3cc(C(=O)OC)ccn3)c2)cc1 238809529 VMTPSZMTLNCBRN-UHFFFAOYSA-N 483.480 4.232 0 1 JIAF Cc1cc2nc(O)c3cnn(CC4CCC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1 261141615 NEARNAAHNFNEBZ-INIZCTEOSA-N 489.542 4.497 0 1 JIAF COCCCCN1C[C@H](C)N(C(=O)c2cc3c(cc2C)nc(O)c2cnn(CC4CCC4)c23)C[C@H]1C 261177994 VIVXAVDLTAHRLJ-UXHICEINSA-N 493.652 4.360 0 1 JIAF C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC1 299815745 UDJDOFKOOAFZRH-UHFFFAOYSA-N 473.577 4.360 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299880160 LUGOMMCMZMAXRH-RSYZWFLXSA-N 488.584 4.296 0 1 JIAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C[C@H]1C 299885657 VUOJHSHIVWBYAP-KQWDOYEDSA-N 451.435 4.204 0 1 JIAF CCS(=O)(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2c1 586970305 WOXAYZTZLLPSNQ-HOTGVXAUSA-N 497.646 4.206 0 1 JIAF O=C(N[C@H](Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)O)OCc1ccccc1 587201646 ANBSZOWCGFDXOU-CYBMUJFWSA-N 486.244 4.266 0 1 JIAF CC1=C(c2ccc3nc(-c4ccccc4NCCNc4ccccc4C(=O)O)[nH]c3c2)NNC(=O)C1 587231811 VIJMCMUQFFWQDX-UHFFFAOYSA-N 482.544 4.208 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587807497 XIIZXLKTDHFCCL-NPMABZOXSA-N 473.342 4.370 0 1 JIAF CN1CCN(c2ccc(-c3ccc(N)cc3)cc2NC(=O)c2cnc(O)cc2C(F)(F)F)CC1 653853343 SSJVLCZVKGGJJO-UHFFFAOYSA-N 471.483 4.059 0 1 JIAF Cc1c(O[C@H](C)[C@@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)ccc2c3c(c(=O)oc12)CCC3 962924159 NNJJAZSBPGKKKK-JYRCXFKTSA-N 460.574 4.120 0 1 JIAF CCOC(=O)C[C@H](C)C[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962963006 IDQPDJPEYSLLKQ-PIPLOTLNSA-N 451.897 4.440 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12CCc1c(Br)cccc12 963135038 CUYVZHVVMWQUBA-MGPUTAFESA-N 465.369 4.342 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Br)c2nsnc12 963154534 XWPJXLJDUKERJQ-SMDDNHRTSA-N 497.396 4.246 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccc(F)cc21 963239054 ZPUAOFFOLIWWDN-HFZDXXHNSA-N 463.509 4.362 0 1 JIAF CC(=O)c1ccc(N(Cc2cn(-c3c(C)cccc3C)nn2)S(=O)(=O)c2ccccc2)cc1 1772631315 LWLYGSLQPMLATG-UHFFFAOYSA-N 460.559 4.482 0 1 JIAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@@H]2Cn2cc(-c3ccc(F)cc3)cn2)c1 1772637598 LHSPBVKFWDHYSG-XMMPIXPASA-N 457.509 4.343 0 1 JIAF CCNC(=O)NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O 1857577578 OZDLKPFBWPYTBI-VBKFSLOCSA-N 471.564 4.053 0 1 JIAF CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N(C)C)c1 1857639288 ARXMXGHDXSLZIO-KRWDZBQOSA-N 477.638 4.046 0 1 JIAF CCO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](OC(=O)c5ccccc5)[C@H](C)C[C@]4(O)C(=O)[C@@]13C)C2(C)C 2356434603 XSRBDRDDYZWSTJ-VMIDCWAQSA-N 484.633 4.026 0 1 JIAF CC(C)CCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H]1CNC(=O)N(C)C1=O 2356802760 WKDCLDVDYORWMS-JOCHJYFZSA-N 480.694 4.277 0 1 JIAF CCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N(C)C)=C1C 61923415 XIYJTMRMWCYRRD-QHCPKHFHSA-N 461.606 4.293 0 3 JIAF COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccc(OC)cc3C)no2)cc1 61930678 QIOMADCBBMUCAV-QFIPXVFZSA-N 485.562 4.168 0 3 JIAF CCCCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1 61959596 UKXOKDRWNZAJTA-BILGYAHESA-N 472.651 4.433 0 3 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H](CO)[C@H](C)CC)c1 4153877 OMPNOFFFKQMNEO-CPDGSRTHSA-N 454.567 4.099 0 1 JIAF O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1 13782634 CQVULHXMNDQWED-UHFFFAOYSA-N 463.581 4.440 0 1 JIAF CCOC(=O)c1cc(CCn2cnc3c2NC=NC[C@@H]3O)c2c(c1OCc1ccccc1)CCCC2 13861952 AXCDYZWOZNCTII-DEOSSOPVSA-N 488.588 4.248 0 1 JIAF O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@]23CC[C@H]([C@H](OCc4ccccc4)C2)N13 27179089 BIHUCLWSIWMAEN-BNORLHEKSA-N 498.623 4.148 0 1 JIAF Cc1ccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c(CN(C)C)c1 29041694 JRSBOEXRHWTTLU-UHFFFAOYSA-N 474.565 4.235 0 1 JIAF O=C1c2sccc2N(Cc2ccc(Br)cc2)S(=O)(=O)N1Cc1ccccc1 29123985 YLCBAACNVRHKMF-UHFFFAOYSA-N 463.378 4.418 0 1 JIAF COc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc(C)c1)CCc1cc2c(cc1-3)OCO2 40956760 KZENMAWGLCWOQJ-UHFFFAOYSA-N 456.542 4.153 0 1 JIAF CCC/C=C/C[C@@H]1C/C=C/C=C(C)/C=C/C=C\[C@@H](O)C[C@H](O)[C@H](O)/C=C/C=C/C=C/C(=O)N1 43052776 VMKRIAILWBEBLR-JPXSXXAKSA-N 453.623 4.378 0 1 JIAF in-vitro CCCc1cc(C(=O)N[C@@H](C)CN2CCN(c3ncccn3)CC2)cc(-c2ccc(F)cc2)c1 45357847 MFFYBKRVTCDKFD-FQEVSTJZSA-N 461.585 4.176 0 1 JIAF C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 58546796 KZXZJLDTHHTPQW-HLTSLATOSA-N 458.661 4.213 0 1 JIAF O=C(NC1CC1)c1ccc(OC[C@@H]2C[C@H]2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F 71333758 HGXIXRDSWVTXLX-SJORKVTESA-N 458.965 4.483 0 1 JIAF CC(=O)N1c2ccccc2-n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c2[C@H]1c1ccc(C)o1 72142642 APRGHWDJYHHKMY-XMMPIXPASA-N 480.524 4.052 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1 95703500 CZYAMEAXHYAFHA-FHAGJXEFSA-N 477.605 4.031 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccncc1 95771674 KEOFNYFHDQHRAV-TYPXCFOJSA-N 473.617 4.239 0 1 JIAF CN(c1ncc(Cl)cn1)[C@H]1CCc2c(c3cc(OC(F)(F)F)ccc3n2CC(=O)O)C1 118890704 XPQQMJYGMFLHPH-LBPRGKRZSA-N 454.836 4.062 0 1 JIAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(N4CCCC4)c3)ccc2[nH]1 141246195 ISHZSURCURDLIZ-HHHXNRCGSA-N 483.528 4.195 0 1 JIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@@H](NS(=O)(=O)c2cccs2)C1 142729905 XIDNFSTVOHEAHT-BCRJKPAOSA-N 488.675 4.042 0 1 JIAF O=c1ccn([C@@H]2C[C@H](F)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 147116388 GJNIPWYJQUGERM-GNKBHMEESA-N 472.516 4.171 0 1 JIAF CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C1 167653058 RMUAAUBLTKCULK-APWZRJJASA-N 480.348 4.010 0 1 JIAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)cc2C1 169701485 QQYHACAWOOQQEK-UHFFFAOYSA-N 465.557 4.247 0 1 JIAF CC(=O)n1c(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(O)c1Cc1ccccc1 169730188 ZRSIDWYPGBZZPN-UHFFFAOYSA-N 455.518 4.286 0 1 JIAF CNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C)c4)cn3CC3CNC3)CC2)c1Cl 219750056 TUUBMWQPSMPPKG-UHFFFAOYSA-N 469.996 4.086 0 1 JIAF O[C@@H](COc1cccc(-c2ccc3ncn(C4CCNCC4)c3c2)c1)CN1CCc2ccccc2C1 219776771 LEQYQKYGCHZQCI-HHHXNRCGSA-N 482.628 4.426 0 1 JIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 299878476 JDLJPUWOLGEOKK-APLOYJANSA-N 459.514 4.249 0 1 JIAF CN(CCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1)c1ccccc1 299880613 MOOKTTWUIXCYCW-DNQXCXABSA-N 467.610 4.102 0 1 JIAF CC(C)CCOc1cc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cc1Br 586959519 QDFYQXIYPYKWTP-HXUWFJFHSA-N 482.400 4.219 0 1 JIAF Cc1c(Br)ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 587000139 MSMPVQQKTKUHHD-UHFFFAOYSA-N 465.145 4.364 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2c1 587081819 GZQFCBPIMPNQTN-UHFFFAOYSA-N 459.959 4.147 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(C(=O)O)c(F)cc3[nH]2)CC1 587091682 MJKOYZNFNMYATL-UHFFFAOYSA-N 461.412 4.205 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(Cl)ccnc4[nH]2)cn3C2CC2)CC1 587172777 MBUPIJOASNTYHQ-UHFFFAOYSA-N 466.948 4.209 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)CC2=O 587490848 RZKPMPRZRQDYCS-MHZLTWQESA-N 490.464 4.348 0 1 JIAF CCOc1ccc(-c2nn(C(=O)CNC(=O)OC(C)(C)C)c(=O)c3ccccc23)cc1OCC 587671658 PHLLJHLJSBFCTQ-UHFFFAOYSA-N 467.522 4.026 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587762580 TWGQYVLAZQKWDS-IGCHPXFFSA-N 461.375 4.013 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 587863060 BSWHBQKTEGFIBO-FQEVSTJZSA-N 489.450 4.255 0 1 JIAF O=C(Nc1cccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)c1)c1ccccc1 653823124 BOIVNTTVIABHQQ-UHFFFAOYSA-N 472.545 4.403 0 1 JIAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c2c1O[C@H]1[C@H]2[C@H]1C(=O)O 653829288 ATIPCJDOSKJVMW-FIOPQKAHSA-N 491.987 4.396 0 1 JIAF COc1ccccc1N(CC(=O)Nc1ccc2ncccc2c1)S(=O)(=O)c1ccc(C)cc1 653899272 HSERDFKIRGXMOF-UHFFFAOYSA-N 461.543 4.386 0 1 JIAF CC[C@H]1C(=O)C[C@@H]2[C@H]3CC[C@H]4[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C 685935954 PLZPNDBFLGCZTJ-XGYTUFPTSA-N 476.610 4.249 0 1 JIAF biogenic,in-vitro CCOc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)C[C@@]21NCCc2ccc(F)c(C)c21 962092510 NJIDQXUONSWDHK-HTAPYJJXSA-N 452.448 4.054 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccc(Br)cc2C)NCCc2ccc(C(=O)N(C)C)cc21 962921236 GOVIPMPAXSCNGM-DEOSSOPVSA-N 473.411 4.192 0 1 JIAF CN(C)CCOc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1Br 962971092 GVLNOJHKNWBQST-BEFAXECRSA-N 489.744 4.009 0 1 JIAF CCO[C@@H]1C[C@]2(c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)C1(C)C 963066659 PSGJUCZORYRDAB-FDTRYVBHSA-N 472.582 4.196 0 1 JIAF Cc1ccc([C@]2(CC(=O)C(F)(F)F)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)o1 963139996 IXGQKTQDDHTJLP-CWTRNNRKSA-N 474.457 4.056 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(CC(=O)CC(C)(C)C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809522 XAZVGOKOJSEAIS-NDEPHWFRSA-N 474.557 4.427 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(C)c3ccnc(O)c3)nc(Cl)nc21 963913761 CIUXMFYHHIDATM-QHCPKHFHSA-N 450.930 4.193 0 1 JIAF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@H]5CC[C@@H]4C[C@H](CO)C5)cn3)n2)s1 1772578120 MQKHRONMZSGXQG-ACHSLPGTSA-N 455.609 4.398 0 1 JIAF O=C(C[S@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)CC1 1772583226 WHIDTYLNLLBBBW-UMSFTDKQSA-N 486.559 4.286 0 1 JIAF COc1cc(O)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccccc5F)nn4)cc3)oc2c1 1857608381 ICLHAQGLHMMBSC-UHFFFAOYSA-N 459.433 4.473 0 1 JIAF N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(N4CCCC4)cc3)[nH]2)CC1 1857753231 WRGRJKULXMMAHN-KESTWPANSA-N 460.630 4.389 0 1 JIAF COc1ccc(C(/C=C/CN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2nccn2C)cc1 1857773758 MRHUBZSRKMWKBJ-BVRQMGNGSA-N 475.589 4.125 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O 1857774720 QMOSFJJECOXLBU-UHFFFAOYSA-N 455.829 4.200 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@@H](C)C(=O)CCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(CO)CC[C@H](O)C[C@]12O 2356795681 MIWIXDBRTYAMML-HRYBGZIESA-N 492.697 4.277 0 1 JIAF Cc1ccc([C@H]2C[C@@H](C(F)F)N3NC=C(C(=O)Nc4cnn(Cc5ccccc5C)c4)C3=N2)cc1 104007955 MFMAXOPRRKNYSO-PKTZIBPZSA-N 476.531 4.368 0 3 JIAF Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 758546 UNOOQXFTVNXORD-UKILVPOCSA-N 492.616 4.391 0 1 JIAF Cc1ccc(CC(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1 3650056 OMJRCBVODNCWIP-UHFFFAOYSA-N 452.562 4.149 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296377 ZOOZJLPASNQOBP-POAQFYNOSA-N 464.324 4.009 0 1 JIAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N21 15956247 SBCZEMPXOCMTMA-YIXXDRMTSA-N 451.526 4.062 0 1 JIAF biogenic O=C(c1ccn2c1CS[C@H]2c1cccnc1)c1cn(C(=O)N2CCOCC2)c2ccccc12 26736382 GRBYRCSMUUBCBX-DEOSSOPVSA-N 458.543 4.163 0 1 JIAF CN(C)CCC1=CC(C)(C)c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21 40403300 MSPPUSLIWYQHCW-UHFFFAOYSA-N 451.017 4.476 0 1 JIAF O=C1N[C@H](c2cccc3ccccc23)C(=O)N1CCCN1C(=O)N[C@H](c2cccc3ccccc23)C1=O 73163660 OWDCJOCTQKKJAO-JWQCQUIFSA-N 492.535 4.269 0 1 JIAF C[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82083158 RPIVFPQFQAVAKH-CYBMUJFWSA-N 464.469 4.220 0 1 JIAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144113 OBTFUQYPOZQOAC-QZTJIDSGSA-N 470.614 4.380 0 1 JIAF COCC[C@H](C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 82158165 DXBACYJYMPQCGY-WMZOPIPTSA-N 464.632 4.063 0 1 JIAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1c(-c2ccccc2)noc1C 82198813 QVJYVJFEYZZGKD-DHIUTWEWSA-N 485.625 4.373 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCC1)[C@H](C)CO2 95686903 CQITZGJAEAORKT-UMEGOILYSA-N 488.673 4.214 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95688653 BTNLJZNTSQHFEG-QQMNAOGKSA-N 489.016 4.420 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C 95688699 FNWJNXZWDLFJNZ-KYTVRQNUSA-N 479.621 4.041 0 1 JIAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)N(C(=O)CC)[C@@H]21 100141183 ZZIVBPHIEYPZMD-ROVRODPWSA-N 497.595 4.087 0 1 JIAF CCCCOC(=O)NS(=O)(=O)c1ccc(CN(CC)CC)cc1-c1ccc(Cn2cncn2)cc1 103244592 KLGKINABDGELTC-UHFFFAOYSA-N 499.637 4.050 0 1 JIAF COc1c(CO)c(-c2c(CO)c(OC)c3cccc(OC)c3c2O)c(O)c2c(OC)cccc12 143757138 ZNLLZGDQOIJMBI-UHFFFAOYSA-N 466.486 4.090 0 1 JIAF CC[C@H](NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)OC 144408452 UDHLNOFLRDLRSW-QHCPKHFHSA-N 479.625 4.319 0 1 JIAF COC(=O)C1(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1 145024043 RYHRSJWRYLDPMI-UHFFFAOYSA-N 462.550 4.348 0 1 JIAF COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)cc1OC 167030254 CRCHJPUSXGEJKQ-UHFFFAOYSA-N 486.572 4.214 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1N1CCOCC1 169696505 COAXCSXMJAQMPD-DHIUTWEWSA-N 489.597 4.145 0 1 JIAF CCc1ccnc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1 169702550 JCTNMMSJBUIHJQ-JOCHJYFZSA-N 455.002 4.200 0 1 JIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OC3CCC3)c2)c1 169707330 OTAOWUSYEBBNJW-FQEVSTJZSA-N 458.562 4.498 0 1 JIAF Cc1cc(N2CC[C@@H](CN3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(C)c(S(C)(=O)=O)c1 299845101 LKZILDARZCXPMS-RTWAWAEBSA-N 469.651 4.270 0 1 JIAF COc1ccc([C@](C)(O)c2nc(N3CCN(c4ccc(F)cc4)CC3)nc3ccccc23)cc1 299865371 NOGVTROXXLTQLL-MHZLTWQESA-N 458.537 4.360 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 299881620 OHROGAMBIHIDPO-OLPOELDFSA-N 471.550 4.499 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028422 YCEWAFWTXXSORH-HBGVWJBISA-N 457.621 4.493 0 1 JIAF O=c1c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12 587171301 LKXWWCLKIAXBNY-UHFFFAOYSA-N 469.391 4.451 0 1 JIAF CCOC(=O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(O)cc2O1 587355731 GLLWGUGDPKVTPU-ZEQKJWHPSA-N 462.429 4.331 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccc(O)cc1)[C@@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587452731 KVKJRMMICGSKTM-TZIKNBDESA-N 484.504 4.499 0 1 JIAF O=C(O)C1=COc2ccc(Br)cc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587539557 FCUNYGQFMAPENW-WMZHIEFXSA-N 481.254 4.373 0 1 JIAF Cn1c(N)c([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnc1=S 587612891 LJANZOPOPKAIIM-NBGIEHNGSA-N 457.511 4.343 0 1 JIAF Cc1nn(Cc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2)c(C)c1Br 587651469 UHGQXCHYRMVNJZ-UHFFFAOYSA-N 471.742 4.363 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nccc(C(F)(F)F)n3)c(=O)c3ccccc23)c(O)c1 587665799 RBRBMWXTTFSTAN-UHFFFAOYSA-N 455.440 4.413 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)c(N)c12 587747761 RSOFHMLBDNTZLH-JNDILOIQSA-N 481.321 4.239 0 1 JIAF CN(c1ccc(-c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1)S(C)(=O)=O 587923682 DKECYUYUYMLPRL-UHFFFAOYSA-N 451.614 4.320 0 1 JIAF COCCCN1CCc2ccc(OC)cc2[C@H]1c1cc2ccc(OC)cc2nc1N1CCOCC1 961325077 PJDIWMMPVJGFIW-MHZLTWQESA-N 477.605 4.073 0 1 JIAF CCOC(=O)[C@H](C)[C@@H](C(C)=O)[C@@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961747778 HSTVUFLUBHEYBF-BSBLBABLSA-N 458.599 4.458 0 1 JIAF CC1=C[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(=O)O)=NN1c1ccc(Cl)cc1 962730955 PTYPZFAMDZIORH-LAUBAEHRSA-N 463.843 4.046 0 1 JIAF O=C(Nc1ccc(F)cc1)n1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)n1 1772642126 TWLGAQKQTNKFBE-UHFFFAOYSA-N 496.568 4.035 0 1 JIAF COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)cc(OC)c1 1857534349 PSABMKXBOJUOBD-UHFFFAOYSA-N 488.563 4.416 0 1 JIAF O=C(c1nccs1)N1CCN([C@@H]2CC(=O)N(c3cccc(-c4ccc(Cl)cc4)c3)C2)CC1 1857643542 HRRBRYLKUQZEFW-OAQYLSRUSA-N 466.994 4.027 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccc(NC(C)=O)cc4)nn3)cc2)c1C(F)(F)F 1857647550 JMUJSJOVBGEIRG-UHFFFAOYSA-N 484.438 4.274 0 1 JIAF O=C(CSc1nnc(Cn2c(C(F)(F)F)nc3ccccc32)o1)Nc1ccc(F)cc1 1911574291 MEBCENAHHIUYKQ-UHFFFAOYSA-N 451.405 4.356 0 1 JIAF COc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1 1911584797 NXVBLFLXCQUOFT-UHFFFAOYSA-N 474.609 4.231 0 1 JIAF COc1ccc(C=CC(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)cc2)cc1OC 2356453424 YDMXEXBMDNXHJE-UPVQGACJSA-N 477.605 4.350 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 767225 BOKSVNLDZXKAFS-NGYIFUPDSA-N 452.913 4.291 0 1 JIAF CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 776611 KDOGBESHOPEQQI-FYYLOGMGSA-N 481.593 4.048 0 1 JIAF O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2oc3ccccc3c2c1 3940343 GURLBOYQNNHNFZ-UHFFFAOYSA-N 458.543 4.345 0 1 JIAF CN(C)C(=O)Cn1c2c(c3ccccc31)CCN(CCCC[C@]13CCCc4cccc(c41)NC3=O)C2 13473737 PLMVUIYPVWTUCU-PMERELPUSA-N 484.644 4.484 0 1 JIAF CCCCc1ncc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1Cc1ccc(C(=O)O)cc1 26485889 DCFBATSJOUZLFK-DEOSSOPVSA-N 474.561 4.239 0 1 JIAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NCc3ccc5c(c3)NC(=O)CS5)C4)c2c1 28703200 USSQNKOMDASVHX-SFHVURJKSA-N 471.586 4.120 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2ccc(Cl)c(Cl)c2)O1 28974669 XWMJDQFMUFFEOM-MLNJSSBLSA-N 458.242 4.061 0 1 JIAF C[C@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1 40421836 GMITXZKKLJUEMR-DVECYGJZSA-N 489.632 4.279 0 1 JIAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CC1CC1)C[C@@H]1CCc3[nH]c4ccc(F)cc4c3C1)CO2 40848691 RBRHSYULRVRCBX-SJLPKXTDSA-N 465.544 4.366 0 1 JIAF COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cccnc5)CC4)c3[nH]2)cc1 49036807 DDKFQQFHOJBBBE-UHFFFAOYSA-N 479.382 4.113 0 1 JIAF O[C@H](CNC1CCN(c2ncnc3scc(-c4cccs4)c23)CC1)COc1ccccc1 64539222 PPXVGKZIQVRGBY-GOSISDBHSA-N 466.632 4.418 0 1 JIAF CN1CCC[C@@H]1c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 66078611 LGHRRVYHXUIPQX-HZOVXUMNSA-N 484.018 4.003 0 1 JIAF O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)[C@H]1CCCOC1)Nc1cc(F)cc(F)c1 72140820 ZORVLIUUFPSGQD-QFIPXVFZSA-N 451.473 4.287 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82198008 LDJUPLMTOGWGNW-KBCQWCIPSA-N 482.621 4.402 0 1 JIAF O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](C2CCCCC2)COC1=O)NCc1ccc(Cl)cc1 95576695 RTDDGSNRJAMSBI-BQIDRLATSA-N 461.002 4.311 0 1 JIAF CO[C@@]1(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)Oc2ccccc2C(=O)[C@]1(O)OC 95616238 UHCVHJHATKRASV-UIOOFZCWSA-N 460.461 4.088 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95699663 JJOVWKSYGTVCJK-IECBHUPTSA-N 478.593 4.033 0 1 JIAF CCCCOc1cc2c([nH]c(=O)c(=O)n2Cc2ccc(-c3ccc(CN4CCCC4)cc3)cc2)c(N)n1 96932446 GPUFKGNXOSPBHS-UHFFFAOYSA-N 499.615 4.157 0 1 JIAF Cc1nn(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)c(=O)n1C(F)F 103209277 RRDUUQSUABTSCP-UHFFFAOYSA-N 456.222 4.283 0 1 JIAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(F)c(C(F)(F)F)c3)cc2N1 116257427 ODOWXUUIDMYMAO-JOCHJYFZSA-N 458.367 4.029 0 1 JIAF COc1ccc(C(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 148917560 RRJQLFILPNXFRH-UHFFFAOYSA-N 452.540 4.040 0 1 JIAF Cc1ccc(OCCN2CCC[C@H](COC(=O)c3ccccc3-n3c(O)cc(C)c3O)C2)cc1 169729218 YSROKFBCZZBXPH-NRFANRHFSA-N 464.562 4.453 0 1 JIAF CC1=C(CO)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 238731155 NDNDTMMVAVFLQO-NIRMFELFSA-N 456.623 4.366 0 1 JIAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4c(F)cc(F)cc43)ccc2=O)c1 299866525 WCCNKOBFSVVEJN-UHFFFAOYSA-N 495.530 4.404 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 299876430 FRGRERVXOSBJAO-APLOYJANSA-N 473.591 4.445 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 299880895 NAYBKILULJVYCT-OAOOKAIFSA-N 472.557 4.120 0 1 JIAF COc1ccc([C@@H](C)Oc2ccc(Cn3cnc4cc(-c5ccnn5C)cnc43)cc2OC)cn1 473159153 KFOUNCZZUSEIAE-QGZVFWFLSA-N 470.533 4.432 0 1 JIAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(Cl)cc(C)c3[nH]2)cc1 586932940 GHRIJAKYWPTQBO-UHFFFAOYSA-N 482.949 4.269 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(F)c(C(=O)O)cc4[nH]3)cc2)c1C(F)(F)F 587115083 MUPICBISIRQLHE-UHFFFAOYSA-N 462.359 4.448 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2c(I)cnc(Cl)c2[nH]1 587234239 YJBJKEHUAARRSB-WCBMZHEXSA-N 462.719 4.377 0 1 JIAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cc(I)cnc2[nH]1 587258622 PFYKEUJUUDHUND-INIZCTEOSA-N 471.302 4.134 0 1 JIAF COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342049 YKDWNHYZSVHZQC-UTAZYMRLSA-N 485.508 4.202 0 1 JIAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1OCC(=O)O 587346185 HMTRFWTZCOXVJB-ILBGXUMGSA-N 452.434 4.278 0 1 JIAF CC(C)(C)OC(=O)N1C[C@]2(CC[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348486 XRYYYJBZCXAQNH-KHOMTPLRSA-N 471.481 4.113 0 1 JIAF C=CN1CCCC[C@H]([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587599083 ZFZZMUKPMNMWJZ-HRRBBWQUSA-N 456.498 4.417 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705627 ZCRQXCHFBXBSRG-YBTHPKLGSA-N 454.723 4.417 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587768693 MDWADMLEKDCDPX-OUPUAYIOSA-N 468.411 4.404 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@@]23N[C@H](C)Cc2cc(Br)c(F)cc23)N1C(=O)OC(C)(C)C 587776665 XVZRSGIYWYBJRL-HYGBVQNBSA-N 497.405 4.279 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(CSc2nncn2C)cc1 587870234 YXFGOLWOSHAAHP-UHFFFAOYSA-N 474.468 4.082 0 1 JIAF COc1ccc(-c2cc(O)n(-c3nc(N4CCCCC4)ncc3F)c2O)cc1Br 587945337 KQTYUKQXWKNMKE-UHFFFAOYSA-N 463.307 4.246 0 1 JIAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)NCCN(C)C)c2)cc(-c2ccc3ncsc3c2)n1 653678260 MAPWSKMTGHYHKW-KRWDZBQOSA-N 490.633 4.291 0 1 JIAF CC(C)(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1 653861157 PJOSUSMXOUOJNU-UHFFFAOYSA-N 456.568 4.074 0 1 JIAF CC(C)[C@@]12C[C@@H](NC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)c1ccc2ccccc2c1 653901779 OEHMCKDOHXQFFD-GCKDQGDYSA-N 465.590 4.092 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1C[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)C1(C)C 962923048 UDAZQIJWHCRELH-WOVHNISZSA-N 468.550 4.302 0 1 JIAF COc1cc(C)c([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(OC)c1OC 963185858 QILUUQXNRZMIOD-RHSMWYFYSA-N 459.848 4.381 0 1 JIAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2C3CC4CC(C3)CC2C4)c2cc[nH]c2c1=O 1772593975 YHSWSMVSIZHIIG-UHFFFAOYSA-N 467.591 4.109 0 1 JIAF COc1cc(C(=O)N2CC3(CC3)NC(=O)[C@@H]2C)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772605246 VFUKEOZULNERKN-SCLBCKFNSA-N 486.931 4.106 0 1 JIAF C[C@@H](O)[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1 1772633811 DOEJBKZHYYVYQJ-JLCFBVMHSA-N 484.959 4.264 0 1 JIAF Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc([C@H](NC3CCCC3)c3ccccn3)ns2)[nH]1 1857642092 WXMLIAOKBBWWGW-JOCHJYFZSA-N 471.594 4.066 0 1 JIAF CC(=O)OC[C@H](OC(C)=O)C(=CC[C@@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O 2356738990 QXZUUMOMZQFJPF-KUVYTWDVSA-N 450.572 4.090 0 1 JIAF COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 2489342 HOPXAYQCDAVAJZ-GMAHTHKFSA-N 458.599 4.007 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4153629 WPFZZAUDBGXWOO-QBMXVRPASA-N 488.584 4.296 0 1 JIAF COc1cc2c(cc1OCCCN1C(=O)c3cccc4cccc(c34)C1=O)N=C[C@@H]1CCCN1C2=O 5939727 SPXCLYIKWNQLOO-SFHVURJKSA-N 483.524 4.234 0 1 JIAF O=C(O)C[C@@H]1CCC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21 13478045 WOXAQXBQXVXPHE-IBGZPJMESA-N 497.555 4.308 0 1 JIAF CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)C(N)=O)cc1 13521137 KFJNQHUVTVCSPY-SRUCCPAXSA-N 483.612 4.094 0 1 JIAF in-vivo CC(C)(C)NC(=O)c1ccccc1SC[C@H](O)Cc1ccccc1C(=O)N(CCO)C(C)(C)C 13756962 ABYNAPWQSHRICU-HXUWFJFHSA-N 486.678 4.144 0 1 JIAF CC[C@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 15150979 XRAOZUADTKLWOA-NVVBAYIOSA-N 450.579 4.496 0 1 JIAF CCCCCN1CC(=O)N2[C@@H](c3ccc(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771630 OKQNFQFFQWGQMG-RLWLMLJZSA-N 461.562 4.060 0 1 JIAF biogenic O=C1N/C(=C\c2ccc(CN3CC[C@H](O)C3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1 28899288 JTZCFBVAMKVSBV-TYGBLEFESA-N 455.514 4.143 0 1 JIAF Cc1ccccc1OC[C@@H](CO[C@@H](O)C(Cl)(Cl)Cl)O[C@@H](O)C(Cl)(Cl)Cl 31297938 IPVVZYZTTKHXKK-MVWJERBFSA-N 476.995 4.153 0 1 JIAF in-man CCOC(=O)CC[C@@H](NC(=O)c1ccc(Nc2nc3ccccc3n3cccc23)cc1)C(=O)OCC 31905406 FJVGFBADZAJQEG-OAQYLSRUSA-N 488.544 4.236 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)c3ccccc23)CC1 35242642 IWDRXZJZYMGZJF-UHFFFAOYSA-N 497.592 4.301 0 1 JIAF COCC(=O)N1CCN(Cc2c(-c3ccc(C)cc3)nc3ccc(-c4ccccc4)cn23)CC1 40387215 DODHHWNQYBWCPA-UHFFFAOYSA-N 454.574 4.267 0 1 JIAF COc1cc(-c2cnc([C@H](CCCCCC(C)=O)NC(=O)CCN(C)C)[nH]2)nc2ccccc12 40953783 CFPUYQVWXACGDO-NRFANRHFSA-N 465.598 4.282 0 1 JIAF CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CCCCC3)ccc21 40957327 GOIGYVCVLJOCLG-UHFFFAOYSA-N 478.622 4.497 0 1 JIAF O=C(Cn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21)N1CCOCC1 42888834 SJUHXKMDZJBXRI-UHFFFAOYSA-N 498.374 4.479 0 1 JIAF COc1ccc(C(=O)Nc2ncc(Cc3cccc(OC(F)(F)F)c3)s2)cc1OCCO 43019873 BUEJIUWXQCAQJO-UHFFFAOYSA-N 468.453 4.265 0 1 JIAF CC(C)N1CCN([C@H](CN2CCN(CCCOc3cccc(F)c3)CC2)c2ccc(F)cc2)CC1 45201172 WTYIYMUVRJLCSY-MUUNZHRXSA-N 486.651 4.119 0 1 JIAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(C(=O)N(C)C)cc1 72172136 NVMCMJXEIXUXHL-UHFFFAOYSA-N 477.305 4.467 0 1 JIAF NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccccc4)c3)c2c1N 73220000 PXXXCHFVIAQAAK-UHFFFAOYSA-N 459.535 4.258 0 1 JIAF COc1cc2nc(NCCCN(C)c3ccccc3)nc(NC[C@H]3CCCO3)c2cc1OC 82125037 BXNQGQFPDLSEQE-LJQANCHMSA-N 451.571 4.176 0 1 JIAF COCCNC(=O)[C@H](CC(C)C)Nc1nc(-c2ccc(I)cc2)cs1 82192648 SFKZZUXVLJPAPH-HNNXBMFYSA-N 473.380 4.004 0 1 JIAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(OC(C)C)cc1 84668819 ZERBUZZMSGYYMB-UHFFFAOYSA-N 469.607 4.474 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CCN(CC2CC2)CC1 95662001 FTQIFLOJLCSUOJ-RUZDIDTESA-N 491.607 4.259 0 1 JIAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C 95688028 WONKMOQXODRZRA-GLDPYIMESA-N 496.608 4.073 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H]1C 95689598 PRIYVIVOOHHDTI-KYTVRQNUSA-N 497.636 4.164 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)CC1CC1 95833258 ALVYOVUUQJABQS-HOOSLVGPSA-N 498.599 4.032 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95878193 SYIXWYWRRHULIX-OPJGWUQDSA-N 468.550 4.040 0 1 JIAF O=C1[C@H](Oc2cncc3nnc(-c4ccc(OC(F)F)cc4)n23)[C@H](c2ccc(F)c(F)c2)N1C1CC1 103303420 QKWQBQSIFWCCDO-LEWJYISDSA-N 499.424 4.164 0 1 JIAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2O)c1 114348638 WVMJTIICWBTAFD-GFCCVEGCSA-N 496.449 4.274 0 1 JIAF Cc1[nH]c2c(c1-c1ccccc1)C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 136106590 AMYXFPWDUQANPV-FQZUIQCPSA-N 454.570 4.395 0 1 JIAF CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2)CC1 169311321 CIEJSNBSRAEQCD-UHFFFAOYSA-N 466.601 4.361 0 1 JIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3cccc(CN4CCCC(F)(F)C4)n3)cc2)c1=O 169729157 VGEXPUQHMMDLSZ-UHFFFAOYSA-N 456.537 4.353 0 1 JIAF CC(C)[C@@H](NC(=O)NCc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 200484207 VDNLUDJVAVJIJV-GJZUVCINSA-N 472.029 4.310 0 1 JIAF C=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)cc3)cn2CCN2CCCC2)CC1 219733660 FVGWPRCBTOEKKZ-UHFFFAOYSA-N 461.589 4.184 0 1 JIAF CCn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CC)n5)nc3-4)cc2)cn1 224949878 VZVLZJITGHRMBT-UHFFFAOYSA-N 465.565 4.486 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCC4(C)C)ncc3Cl)C2)cc1 261077347 BDNPDAKUYDKCMY-OXJNMPFZSA-N 458.006 4.364 0 1 JIAF COc1cccc(-c2cn(Cc3ccccc3-n3c(C)nc4cc(OC)c(OC)cc4c3=O)nn2)c1 299860909 JWXMFBBBSNWSNS-UHFFFAOYSA-N 483.528 4.027 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586950488 XIDSDWSUZDWBDP-UHFFFAOYSA-N 498.630 4.418 0 1 JIAF Cc1nc(C)c(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)s1 587011211 DWYZDFAWLRUSBP-UHFFFAOYSA-N 485.552 4.150 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587230947 KHMSMWYWUJUNDV-PMACEKPBSA-N 475.549 4.325 0 1 JIAF C[C@@]1(c2cc3c(cc2Br)NC(=O)CO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543031 HDPOBRZVHDTJIU-OFNKIYASSA-N 482.286 4.363 0 1 JIAF CCOC(=O)c1c(-c2ccc(I)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587650900 WRCIEHXZQOWNBT-UHFFFAOYSA-N 469.300 4.020 0 1 JIAF CCN(CC)S(=O)(=O)c1cccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1 587659005 XXXVXPOFKDCVGW-UHFFFAOYSA-N 497.523 4.061 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1COC[C@@H]2C[C@H](NC(=O)OC(C)(C)C)C1 587750690 VAQXBROEWIZSID-HOMUEIIFSA-N 469.395 4.267 0 1 JIAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587755926 BQPNZBNKEWOKQB-NPMABZOXSA-N 489.341 4.303 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCC(=O)c2ccc(S(C)(=O)=O)cc2)N1 587851004 UCLJFAUZUBSXNT-YEJXKQKISA-N 468.388 4.404 0 1 JIAF COc1c2c(cc3occc13)OC(C)=C[C@@]21N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962633901 JKYGHYFBDNEFGQ-ZHRRBRCNSA-N 461.392 4.479 0 1 JIAF FC(F)(F)[C@]1(c2ccc(N3CCNCC3)nc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645905 TWMYXCXFHXSGBY-IGKIAQTJSA-N 493.577 4.044 0 1 JIAF CC1=C[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(=O)O)=NN1c1ccc(Cl)cc1 962730957 PTYPZFAMDZIORH-UTKZUKDTSA-N 463.843 4.046 0 1 JIAF O=C1C[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2cc(Br)cc(Cl)c2O1 962978576 RYZSJGAPMCGKKZ-SGTLLEGYSA-N 493.087 4.186 0 1 JIAF COc1cccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(C(=O)C2CC2)C3)c1 1772606340 YBGHOLSWKQUJIM-LJQANCHMSA-N 450.579 4.214 0 1 JIAF Nc1cc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)ncn1 1772615025 OZLZGTRWERFWLS-UHFFFAOYSA-N 489.521 4.170 0 1 JIAF CCCNC(=O)CCC[C@@H]1CC[C@@]2(C)[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(C)C[C@H]3O 2356509128 DAIDKOMWNKGKSP-JUPIJQAJSA-N 463.703 4.425 0 1 JIAF C[C@@H](CCC(=O)Nc1nccs1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356753610 MJGLMLTYXSOSDA-GFQRWHBGSA-N 490.710 4.459 0 1 JIAF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@H]([C@H](CC(=O)CCc2cc(OC)c(O)cc2CNC)OC(C)=O)C1 2356866403 WPAUHKFCMBFSEO-QJALSUSISA-N 484.637 4.397 0 1 JIAF O=C(c1ccc(-n2c(SCc3cccc(F)c3)nc3ccccc3c2=O)cc1)N1CCOCC1 3052211 GNQJDLHGQWUYBC-UHFFFAOYSA-N 475.545 4.290 0 3 JIAF O=C(NCc1ccccc1)[C@H](c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 95567288 LCQIUVJNDAFOCX-IZLXSDGUSA-N 483.612 4.034 0 3 JIAF CNc1nc2cnc(Nc3ccc4c(c3)OCCO4)cc2n1-c1cc(OC)c(OC)c(OC)c1 205234870 KVTDBEPNHAIACS-UHFFFAOYSA-N 463.494 4.003 0 3 JIAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 772020 BYAWQYMGDWTWBC-UKILVPOCSA-N 463.965 4.033 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@@H]3C(=O)NC[C@@H](C)O)ccc2c1 786159 RMCLIQZTVNUJTQ-SMABIVBASA-N 496.648 4.015 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043659 RJNDLSANWOUTNU-FBPBVXOASA-N 459.949 4.057 0 1 JIAF O=C(NCCOCCO)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4205718 SSFRLIOSLWINQN-ILBGXUMGSA-N 464.949 4.224 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4296547 LFUVVNHVOQVVDV-RSEQLOHWSA-N 480.948 4.299 0 1 JIAF CNC(=O)[C@H](C)/C=C(\c1cccnc1)[C@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1 8021756 SPFAYFUXHPGSJJ-MCGYFFIXSA-N 487.556 4.301 0 1 JIAF Cc1cnc(-n2ncc(C(=O)NC(C)(C)CO)c2-c2cccs2)nc1-c1ccc(F)cc1 11976484 GKGDUZLEGYWQBN-UHFFFAOYSA-N 451.527 4.006 0 1 JIAF CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)c1coc2ccc(C(=N)N)cc12 14951085 ALQRDVOSAXNUHX-NWSQWKLXSA-N 461.562 4.281 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1cn(C)c2ccccc12 20154129 BJPLKBJFLQCIMF-FQLXRVMXSA-N 492.623 4.433 0 1 JIAF CN(C)Cc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 29047369 BGXUDHHWZOVVQE-SANMLTNESA-N 464.516 4.252 0 1 JIAF O=P(O)(O)[C@H](CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)O 40864453 RBZBSPQWOCZFEJ-INIZCTEOSA-N 454.359 4.212 0 1 JIAF C1CCN([P@@]2(N3CC3)=NP(N3CC3)(N3CC3)=N[P@@](N3CCCCC3)(N3CC3)=N2)CC1 43663805 ZRNNGPOEJITBAV-VMPREFPWSA-N 471.471 4.073 0 1 JIAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2cccnc2)n1 45302463 QTAHUNIVMJKHSV-VWLOTQADSA-N 484.579 4.313 0 1 JIAF O=C(COc1cccc(F)c1C(=O)N1CCC[C@H]1C1CCCCC1)N[C@H](CO)Cc1ccccc1 49071662 BTAANEGWJUYKJQ-UPVQGACJSA-N 482.596 4.109 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 82199266 KPOFECZBWJCLBB-IOMROCGXSA-N 486.521 4.055 0 1 JIAF COc1cc(N2CCC[C@@H](O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84618925 VNTSPPBUMZJGMH-QGZVFWFLSA-N 454.596 4.454 0 1 JIAF COc1ccc(CNC(=O)C2=C(O)C(=O)N(CC3CC3)[C@@H]2c2ccccc2C(F)(F)F)cc1 96142738 QEVMBQRRMSRVHN-HXUWFJFHSA-N 460.452 4.136 0 1 JIAF COc1cccc(S(=O)(=O)c2ccccc2Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)c1 103237954 ZDDBHNITWHBXGA-UHFFFAOYSA-N 476.554 4.375 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(C)CCN1C 114821505 JHVXCKPKPWJTHM-HNNXBMFYSA-N 462.381 4.313 0 1 JIAF CN(C)CCCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117296337 LJURCYNQRGISRL-LGKQTMLJSA-N 482.713 4.247 0 1 JIAF OC1CCN(c2cc(Nc3nccc4nc(-c5c(Cl)cccc5Cl)[nH]c34)ncn2)CC1 118748751 JOTKUSGHYJSSQO-UHFFFAOYSA-N 456.337 4.426 0 1 JIAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccc(Cl)c(F)c2O1 143583124 NBSIXBMOBDTRAK-QGZVFWFLSA-N 462.909 4.243 0 1 JIAF O=C(N[C@@H](CCCCN[C@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1 143725965 ZKIYEAILMJBDRZ-QKDODKLFSA-N 455.602 4.417 0 1 JIAF CCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1 145558525 CCBANKMBKOBFCH-LIRRHRJNSA-N 453.520 4.078 0 1 JIAF CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2c(Cl)cccc2Cl)C1 169340879 FQUFMTPZDDRKDC-KXBFYZLASA-N 484.424 4.248 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccnc(C(C)(C)C)c2)cn1 221663832 ALPDIKWODPVZHR-RZQQEMMASA-N 462.554 4.110 0 1 JIAF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257474186 LLFIMDUWAVPJEJ-PVPURVITSA-N 464.687 4.419 0 1 JIAF endogenous,in-man CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H]1CCc2ccccc21 299882090 PDYHZRITJPIMBG-ZODMCCGTSA-N 487.625 4.407 0 1 JIAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c(Br)cnc(Br)c2[nH]1 587175899 XTDOYTJYZBTXEB-LLVKDONJSA-N 453.113 4.346 0 1 JIAF Cc1cc(Br)cc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c12 587183622 FNOOGAWYKZAXNL-CYBMUJFWSA-N 456.125 4.481 0 1 JIAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587373074 KWABODZVCXRUFD-YZIHRLCOSA-N 495.528 4.391 0 1 JIAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1S(=O)(=O)C(F)F 587558586 XGRLFSQCWCCJMN-AUSIDOKSSA-N 476.453 4.274 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587566588 UTFGVGXOWSKVCE-UHFFFAOYSA-N 467.282 4.263 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)C[C@@H](c3ccccc3)[C@@H]2n2cncn2)N1 587757623 HECJZQMWWZFXQJ-DVZBENKUSA-N 469.358 4.297 0 1 JIAF COc1ccc([C@@]2(c3c(N)nc4n3CCC4)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587773103 IABBYIWJUWCAIN-JCQPUDPBSA-N 471.374 4.148 0 1 JIAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)NC[C@@H](C)O)c2)cc(-c2ccc3ncsc3c2)n1 653671248 YRQQENIHMMMNGM-HZPDHXFCSA-N 477.590 4.111 0 1 JIAF COc1cc(CCc2cc(Nc3ncnc4cc(N5CC[C@H](N(C)C)C5)ccc34)n[nH]2)cc(OC)c1 653846322 WUVQIQJXCQHNME-NRFANRHFSA-N 487.608 4.039 0 1 JIAF CCOC(=O)[C@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@]1(C)NCCc2ccc(F)c(C)c21 962090339 IIORYNPTCJKYEJ-SQJMNOBHSA-N 495.580 4.225 0 1 JIAF C[C@@]1(c2cc(Br)cc(F)c2F)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962637225 QYPJENRDPLNGMM-WMLDXEAASA-N 466.200 4.488 0 1 JIAF CC1=C[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(=O)O)=NN1c1ccccc1Cl 962710333 LJHYHZGEIJAFPQ-IERDGZPVSA-N 463.843 4.046 0 1 JIAF Cn1cc([C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1C=O 963172737 DEJWROFQQKQFCW-UNMCSNQZSA-N 462.855 4.401 0 1 JIAF Cc1c(O)ccc2c1[C@@](c1ccccc1)(c1cc(Br)ccc1F)N[C@H](C(=O)O)C2 963513090 XWVHXBWOLNPXLQ-WMZHIEFXSA-N 456.311 4.493 0 1 JIAF COCc1cc(O)nc(SC[C@@]2(c3ccccc3F)N[C@@H](C)Cc3c(OC)ccc(OC)c32)n1 963612075 RXUMMDHFLMHGDJ-MQNRADLISA-N 485.581 4.055 0 1 JIAF COCc1cc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccnc2OC)cn1 1857548720 KKWQBCPOAMLDOS-UHFFFAOYSA-N 484.503 4.210 0 1 JIAF COc1cccc(C2=NN[C@@H]3C(=O)N(CCc4c[nH]c5ccccc45)[C@H](c4cccc(F)c4)[C@H]23)c1 1857613868 IWTAWIHCKXTYMC-FXVJXKIMSA-N 468.532 4.434 0 1 JIAF COc1ccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN3C2=O)[C@@H]45)cc1OC 1857758301 KKISQSKJQARUSR-CEBFRBBDSA-N 475.633 4.432 0 1 JIAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OS(=O)(=O)O 2356703460 DPVCTIYTPXYDMQ-IJJVPTHTSA-N 472.644 4.305 0 1 JIAF COc1cc(OC)c2ccc(=O)oc2c1[C@H](CC(=O)N1CCC[C@@H](C)C1)c1ccc2c(c1)OCO2 13661361 XTGFNCTVJWOJHT-VQIMIIECSA-N 479.529 4.319 0 3 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 199359877 USFSUJXXGLZACJ-GOSISDBHSA-N 470.772 4.338 0 3 JIAF CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1Cl 1902581 YIRINBOOTSMNRB-UXHICEINSA-N 471.966 4.039 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2ccccc2)Cc2ccn[nH]2)cc1 3944351 DHWNQGUFUBMYBV-UHFFFAOYSA-N 460.559 4.362 0 1 JIAF COc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)cc1 4793319 OHEQSFKVGCQAPT-CLJLJLNGSA-N 453.542 4.414 0 1 JIAF COc1ccccc1N1CCN(C2=N[C@@H](Cc3ccccc3)C(=O)N2c2ccc(C)cc2)CC1 9643967 HLHOMMLLDFSCPJ-DEOSSOPVSA-N 454.574 4.140 0 1 JIAF CCN1c2ncc(COc3cccc(C(=O)OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780563 PEGMEQCRCVOFJM-UHFFFAOYSA-N 452.898 4.244 0 1 JIAF CCCN(CCC)C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1 13884317 WEXKAPNOTMKOCB-QHCPKHFHSA-N 463.578 4.439 0 1 JIAF CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1 28822772 YONIHIOBDIZSOE-DEOSSOPVSA-N 483.524 4.317 0 1 JIAF Cc1ccc(N2CCN(C(=O)[C@@H]3NCC[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1 29041020 FDXHVYYDOIJMAG-IEZKXTBUSA-N 455.046 4.099 0 1 JIAF O=C(O)COc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1 29051877 YMJHXDOXNYUOPD-UHFFFAOYSA-N 495.582 4.060 0 1 JIAF CCOC(=O)C1=C(N)Oc2c(ccc3[nH]ccc23)[C@@H]1c1cc(Br)c(OC)c(OC)c1 29130034 YEKOCFYRCFGBQX-KRWDZBQOSA-N 473.323 4.205 0 1 JIAF Cc1c(Cc2cccnc2)cc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 29205897 HZIDZCZFZCDVOW-JOCHJYFZSA-N 499.032 4.487 0 1 JIAF COc1nc(C)cnc1NS(=O)(=O)c1cccc(C(=O)N(C)C)c1-c1ccc(CC(C)C)cc1 29206449 ZKLQLUDZFNFIOA-UHFFFAOYSA-N 482.606 4.162 0 1 JIAF CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1N1CCN(C)CC1 40936102 CHMZKHPXLLBHBS-UHFFFAOYSA-N 457.937 4.020 0 1 JIAF CCN(CC)CCCNc1nc(NCc2cccc(OC)c2)c2cc(OC)c(OC)cc2n1 82126238 CTQAABTUFUKBSJ-UHFFFAOYSA-N 453.587 4.412 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)C1 86027522 SPCSEMLFKVZFJN-BWOFDVGYSA-N 490.725 4.055 0 1 JIAF in-man CN(C)[C@H]1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccc(F)c(F)c2)C1 95555013 JODBXTNODWFPKS-ZDUSSCGKSA-N 469.351 4.338 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCc1ccccc1)[C@@H](C)CO2 95688629 DDLXNYQUNGDADK-UMTXDNHDSA-N 495.664 4.474 0 1 JIAF CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(OC(F)(F)F)cc2)CC1 96938977 MUSVKDASPFBRJR-UHFFFAOYSA-N 495.496 4.053 0 1 JIAF COCCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100763621 ATFDDXWUSRKCHJ-WVPZODRTSA-N 454.567 4.068 0 1 JIAF CC(=O)Nc1ccc([C@@H](c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 101476473 CARQMAMXZDEDMU-RUZDIDTESA-N 495.535 4.435 0 1 JIAF COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(S(=O)(=O)N2CCCC2)cc1OC 103277818 SBKPMSFUSGSTEP-UHFFFAOYSA-N 495.026 4.328 0 1 JIAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc5ccccc5c4Br)C[C@@H]3C2)n1 116825736 NLRXSLXVPWHPJU-QZTJIDSGSA-N 451.368 4.218 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2c2c(C)noc2C)n2c1COCC2)c1ccccc1 146139040 LHHPQQSCUGACJT-FGZHOGPDSA-N 476.577 4.482 0 1 JIAF CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(Cl)c(Cl)c2)C1 169340877 KBEVVOTVQOHVFQ-LPHOPBHVSA-N 484.424 4.248 0 1 JIAF COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@H]1C(=O)O 169688308 IYXYYOXLKGNVGP-RNIPGJKVSA-N 457.548 4.316 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1OCCO 169695229 GDFIREXKOFQYQS-PKTZIBPZSA-N 461.514 4.206 0 1 JIAF COc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4ccnc(C)c4)nc3c2)c2cnn(C)c2)cc1F 205052453 GCXBYEBZONMFSN-VWLOTQADSA-N 497.534 4.477 0 1 JIAF O=C(N[C@@H](c1ccc(Cl)c(F)c1)[C@H]1CCCN1)c1ccc2cnc(NC3CCOCC3)nc2c1 207540123 XBGYKGMFTCOQNV-GGAORHGYSA-N 483.975 4.236 0 1 JIAF CC(=O)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(F)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1 219139639 ITYGOFCAYSOSFS-UHFFFAOYSA-N 478.503 4.196 0 1 JIAF CCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)O 225131755 BPKHHGBBXZAZBF-IQGLISFBSA-N 486.996 4.460 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(OC)c2OC)[C@@]12C(=O)Nc1ccc(F)cc12 299849941 ZCJTXBAFYCPGNB-ONBPZOJHSA-N 492.503 4.158 0 1 JIAF CN(C)C(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956916 ZHYULDNBKKJDAU-UHFFFAOYSA-N 480.977 4.337 0 1 JIAF COC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1OC 587139905 AOFSVEHWOPYTKO-UHFFFAOYSA-N 473.457 4.104 0 1 JIAF C[C@@]1(c2nc3c(Br)cnc(Br)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587172836 MMNMJDPJWADYND-INIZCTEOSA-N 455.081 4.250 0 1 JIAF COC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353992 SLPNAUQQYPLWIB-SQHAQQRYSA-N 496.487 4.375 0 1 JIAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369396 GWHBNPVWOMUYJW-YSCRXONVSA-N 460.523 4.343 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540481 AQBUDMBWBIAWFJ-RDPSFJRHSA-N 452.846 4.035 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)N1C(=O)OC(C)(C)C 587598663 XTUJYVLGZOFZGY-IDHVMFHFSA-N 495.528 4.054 0 1 JIAF CCOC(=O)COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587598871 YRODVEYJKITSQQ-WIOPSUGQSA-N 450.443 4.046 0 1 JIAF CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)O)cc3)c(=O)c3ccccc23)cc1OCC 587671151 YLEAVJUXPIGSOA-UHFFFAOYSA-N 466.515 4.097 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN2C(=O)CCC2=O)(c2ccccc2Cl)N1 587693072 CKRXHDWBBZKOHD-XUSGNXJCSA-N 465.750 4.168 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(N)c(N)c12 587745848 KMIPZHRGTNWROB-QVQLBTGDSA-N 452.327 4.123 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC3(CCNCC3)Oc3cn(C(C)(C)C)nc32)N1 587756828 FSLVVABAIDSGPF-FATZIPQQSA-N 477.422 4.222 0 1 JIAF COCCOCCOCCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587794031 NTLWXMZIRCRYON-HJPURHCSSA-N 482.390 4.270 0 1 JIAF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(OC)cc3)nc12 653746436 UDBZOJOCSPLOHN-UHFFFAOYSA-N 489.620 4.455 0 1 JIAF Cc1cc(C(F)(F)F)nc2c3c(nn12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3 653864103 BYJHDAVFQKJWLQ-IUUKEHGRSA-N 469.433 4.453 0 1 JIAF CC(C)(C)c1ccc([C@@]2(C[C@H](NCc3ccco3)C(=O)O)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962923304 QHWXFVBVHDQPTJ-UXWDXCIHSA-N 494.563 4.192 0 1 JIAF CC(=O)Oc1cccc([C@@]2(c3cc(F)ccc3F)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963228032 HUDVOWYYHVEZSG-BDYUSTAISA-N 474.463 4.329 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@@]12c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O 963240896 ZUQNALYQGMEYGK-PFTPNIEWSA-N 480.564 4.418 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1cccn3nccc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809880 ZASQRTYBQFRZPR-RUZDIDTESA-N 480.524 4.190 0 1 JIAF COc1cccc(CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1 1857557355 XUNGBPJSJSVXEZ-UHFFFAOYSA-N 459.527 4.002 0 1 JIAF N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(Oc4ncccn4)cc3)[nH]2)CC1 1857558189 CROOVBCKVGJVKY-UAPYVXQJSA-N 485.596 4.371 0 1 JIAF CC(C)(C)OC(=O)NCCCNC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](O)[C@H]21 1857643389 OLNDKXQMPBUDDL-SXRLTGKGSA-N 470.610 4.445 0 1 JIAF Cc1ccccc1N[C@@H]1CCN([C@H]2C(F)=Cc3c4n(cc(C(=O)O)c3=O)-c3ccccc3O[C@@H]42)C1 1911577743 BRIMTIRSLGLTHB-GCNYQIMJSA-N 473.504 4.157 0 1 JIAF COc1c(O)cc([C@@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@H]2O)cc1O 2356474929 IZMSMYAPBBZFQP-RPBOFIJWSA-N 470.518 4.430 0 1 JIAF COc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1O[C@H]1CCOC1 43065445 CLVUZWSRQXKIEX-AWEZNQCLSA-N 476.480 4.498 0 3 JIAF CC(=O)Oc1ccccc1Cn1c(C)c(C(=O)NCc2ccccc2C(F)(F)F)sc1=O 61896667 RXPNGDIECGAPOZ-UHFFFAOYSA-N 464.465 4.141 0 3 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)[C@H]1c1ccc(Br)cc1 72136556 NDNRBYMSSWWSRE-SFHVURJKSA-N 470.772 4.338 0 3 JIAF O=C(Nc1cccc(OC(F)(F)F)c1)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1 205219658 JJWJXOJDJMIOAV-UHFFFAOYSA-N 480.830 4.343 0 3 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 772809 JZERVTQTYPBGJR-WSTZPKSXSA-N 464.324 4.009 0 1 JIAF CC[S@@](=O)c1ncccc1C1(O)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1 3788782 LVMVFEHQMHETDS-UTYLIKPDSA-N 458.627 4.328 0 1 JIAF investigational CCOC(=O)[C@H]1C[C@@H](C(=O)c2ccccc2)N2N=C(c3ccc(Br)cc3)C=C[C@H]12 6001743 YXTCEGKBNSQSMJ-TYPHKJRUSA-N 453.336 4.228 0 1 JIAF CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13153014 SUJOJAVRSNWKMQ-LAJDLSKKSA-N 462.933 4.166 0 1 JIAF O=C(O)[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 13446675 ZWBCMWXJAMFLQL-RUZDIDTESA-N 451.526 4.101 0 1 JIAF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5c(Cl)ccnc54)c3=O)C[C@@H]21 13807907 FAVICDMVFZAKMY-XJKSGUPXSA-N 482.993 4.036 0 1 JIAF CO/C=C(C(=O)OC)/C(=C\C=C/c1ccc2c(c1)OC(C)(C)[C@@H](OCC=C(C)C)CO2)CO 14717727 NONWIHHDNSSAAO-FPHWUZMUSA-N 458.551 4.223 0 1 JIAF endogenous,in-man CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](OC(C)=O)C[C@@]4(O)[C@H]3CC[C@@H]2C1 27628840 NHHVQEFHQTULER-VOYKQPOVSA-N 486.605 4.354 0 1 JIAF CC(=O)N1CCN(c2nncc3cc(-c4c(C)ccc5c(NC6CC6)noc45)ccc23)[C@@H](C)C1 40954656 WMURFNLBNNBFQO-INIZCTEOSA-N 456.550 4.378 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)OC[C@@H]3CCCN3C)co2)cc1 82070791 APGNRBZYKYFURR-QUCCMNQESA-N 457.571 4.056 0 1 JIAF COc1ccccc1-n1nc(C2CCN(S(=O)(=O)N(C)C)CC2)cc1-c1ccc(Cl)cc1 84671330 SQBQQDVJWRUJIG-UHFFFAOYSA-N 475.014 4.187 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H]1C 95679138 HHIWKORDMJYJAR-ZYLNGJIFSA-N 488.673 4.357 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@H](OC)CN(C)C2=O 95688255 GXVYAWRPGJOMAV-XHNVNVPESA-N 485.600 4.180 0 1 JIAF CCC[C@H](Cn1c(=O)n(Cc2cc(Br)cc3[nH]c(=O)sc23)c2ccccc21)C(=O)O 96270256 MOWWJKLDGJIOQQ-GFCCVEGCSA-N 490.379 4.018 0 1 JIAF COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C 96929683 XBANVJZOBGZRSP-RMKNXTFCSA-N 453.564 4.285 0 1 JIAF Cc1cc(N2C[C@@H]3C[C@@H]2CN3)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 101052196 QJVKSHKJQIYIKU-DLBZAZTESA-N 472.467 4.010 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cccc(N)c1 114099958 JUTHYLUQHVXSQU-SFHVURJKSA-N 460.018 4.494 0 1 JIAF CN(C)CCNc1ncc2c(n1)c(Nc1ccc(F)c(Cl)c1)nc1cc(C(=O)O)ccc12 140064521 ZAYVNPQSAOZZIN-UHFFFAOYSA-N 454.893 4.386 0 1 JIAF CC[C@@H](NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)O 143434320 GPCFZEMUKAGXGY-JOCHJYFZSA-N 465.598 4.231 0 1 JIAF CN(C)c1nc(N(C)C)nc(N(C)C2(c3ccccc3)CCC(c3ccccc3)(N(C)C)CC2)n1 147116299 VLVOCLOPJIFYFH-UHFFFAOYSA-N 473.669 4.366 0 1 JIAF CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F 169305048 CDDJWGTWGBIGAX-RXVVDRJESA-N 460.525 4.434 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC(C)C)cc2)no1 169695754 PRVMAFALULOHPT-VXKWHMMOSA-N 461.518 4.331 0 1 JIAF COc1ccccc1CCN1CCCC[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1 205034128 FXPFXHSFRYOWJR-QHCPKHFHSA-N 469.589 4.461 0 1 JIAF O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1ccccc1Br 473089080 KIJAAGKBNGYCQH-UHFFFAOYSA-N 462.351 4.007 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2cn(C(=O)OC(C)(C)C)c(=N)[nH]2)c1 473116251 WEJBLZWZOYIXMC-SFHVURJKSA-N 471.558 4.084 0 1 JIAF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C2)OC(=O)[C@@H]1CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 504379419 FUBSUTQBTFQBSL-FGUMMHGBSA-N 480.693 4.408 0 1 JIAF biogenic COc1ccc(S(=O)(=O)Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1 586920884 UAYVXWLRQCBADR-UHFFFAOYSA-N 465.247 4.207 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cnc3ccccc3c2[nH]1)c1ccc2c(c1)OCCO2 586949862 DIBJQYBDMDCJOB-UHFFFAOYSA-N 458.499 4.350 0 1 JIAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cs1 587019796 WORUYQBTWDEADN-UHFFFAOYSA-N 472.534 4.314 0 1 JIAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587033783 ATDLMXVDMGSPQU-LJQANCHMSA-N 498.630 4.070 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Cl)cnc4[nH]2)cn3C2CC2)CC1 587172815 NEGKHHPUQAXSNS-UHFFFAOYSA-N 466.948 4.209 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3Cc4cc(F)ccc4O3)nc1-2 587174115 MQYZUONNNXXXLD-LJQANCHMSA-N 496.481 4.301 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc(-c5nccnc5I)[nH]c4c3)o2)cc1 587186784 UHMZGHNPHBYSJH-UHFFFAOYSA-N 496.268 4.350 0 1 JIAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348071 GFVHYWPLEGPOAQ-KCWPFWIISA-N 496.487 4.375 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1ccc3c(c1)NC(=O)CO3)(c1ccccc1C(=O)O)CC2=O 587486801 UJRQISMKENIVPD-MHZLTWQESA-N 473.481 4.283 0 1 JIAF CS(=O)(=O)c1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605037 ARSZACFROOMFPU-WIYYLYMNSA-N 475.316 4.261 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CN(C)C)c(=O)c3ccccc23)c(O)c1 587663007 RDWZNOYQFAQZMU-UHFFFAOYSA-N 450.583 4.378 0 1 JIAF CCOc1ccc(-c2nn(-c3nccc(-c4cnn(C)c4C)n3)c(=O)c3ccccc23)cc1OCC 587670984 XIYFEPIGCQFSNY-UHFFFAOYSA-N 482.544 4.349 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587696217 DODHNADXOWWXAV-BIBXISHDSA-N 454.723 4.152 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(F)ccc(Br)c12 587727464 CUGQZAGBUQNHDI-BWKAKNAASA-N 458.100 4.220 0 1 JIAF Cc1c(I)cnn1C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587739217 UMBQVDRJRNQIQU-FVMDXXJSSA-N 478.147 4.147 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587759869 HUPAVIDGAXMDSH-WIRVKHDMSA-N 461.375 4.013 0 1 JIAF COc1cccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587791982 NQYSYBSKVQPIPY-YTEVENLXSA-N 459.315 4.449 0 1 JIAF Cc1noc(-c2nc(C)c3c(c2N)C(=O)N(Cc2ccc(Oc4ccc(F)cc4)cc2)C3=O)n1 653778069 NFMGYBMSCONXMT-UHFFFAOYSA-N 459.437 4.058 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1cccnc1Br)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962626908 OIAZJJGVJNYGNT-ZWKOTPCHSA-N 475.339 4.383 0 1 JIAF CCOc1ccccc1[C@@]1(CCCCC(=O)O)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962636104 OYIAHSNSNAPLLL-UZUQRXQVSA-N 481.467 4.471 0 1 JIAF NC(=O)c1cc([C@]2(c3ccc(Cl)cc3Cl)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c[nH]1 962760510 FSTZJZUWYBTFEX-UTKZUKDTSA-N 482.289 4.358 0 1 JIAF COc1cc(C=O)ccc1OCCCOc1ccc([C@H]2NCCc3c(C)ccnc32)cc1OC 963069411 MKBFQNZWBMDFFM-AREMUKBSSA-N 462.546 4.303 0 1 JIAF O=C1NCC[C@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2cc(Br)[nH]c21 963833902 YSRSMZLMSUSMTG-VWLOTQADSA-N 491.389 4.360 0 1 JIAF CCCCn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2c1=O 1772604128 HKKGKZWTULCBJK-UHFFFAOYSA-N 482.537 4.207 0 1 JIAF COc1cc(C2=CCCCCc3c2ccc(OC)c3OP(=O)(O)O)cc(OC)c1OC 1857538348 GEHSBMOPIGQRPF-UHFFFAOYSA-N 450.424 4.351 0 1 JIAF CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3ccccc3)c2)cc1 1857585384 CKNUMYCNJNXQFL-UHFFFAOYSA-N 495.601 4.301 0 1 JIAF C[C@@H]1C2=C3C=C[C@H]4[C@](C)(CC[C@H]5[C@@](C)(CO)C(=O)CC[C@]54C)[C@]3(C)C[C@H](O)[C@]2(CO)CC[C@@H]1CO 2356521315 RTTKAJBMTZQUIO-OCEDERLDSA-N 486.693 4.041 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)c4cnccn4)C=C3C)o2)cc1 2356755603 ZKPVBFKAHBXQCO-JAXLGGSGSA-N 461.566 4.362 0 1 JIAF CCCCn1nnnc1[C@@H](c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 72139520 DEBNFTBKJBTKQG-VSOVPVGVSA-N 467.621 4.442 0 3 JIAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 765500 RSVKRWSSNLCMEV-QHCPKHFHSA-N 469.626 4.212 0 1 JIAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1 773908 UPFQVAMRCBZPIC-RBUKOAKNSA-N 482.533 4.076 0 1 JIAF COc1ccc2c(c1OC1CCCC1)CN(S(C)(=O)=O)N=C2Cc1c(Cl)cncc1Cl 13435994 KJUXYSPBVYVNHD-UHFFFAOYSA-N 484.405 4.440 0 1 JIAF CC(=O)Nc1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1 13487925 SEQPSYZYWRUUHP-QGZVFWFLSA-N 465.403 4.251 0 1 JIAF CCCC[C@H]1O[P@](=O)(OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 13561199 JGMQXPSFUSTZBV-NCOJOFMLSA-N 482.857 4.417 0 1 JIAF CCC(C)(C)C(=O)N[C@H](c1cc(C)cc(C)c1OC[C@@H](O)C[C@@H](O)CC(=O)O)C1CCCCC1 13824714 XAFSODPXPFYGDP-DPLHUUCSSA-N 477.642 4.443 0 1 JIAF OC[C@@H]1C[C@]2(c3ccccc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 36126643 PLOFBQMQAHOQHM-VQONDCLZSA-N 462.512 4.244 0 1 JIAF COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(I)cc4)CC3)c2c1 53244108 PYCKGDROYNHKPS-UHFFFAOYSA-N 462.331 4.265 0 1 JIAF COc1ccc([C@@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl 58519715 DHOZKKHZCBDGEK-ZHRRBRCNSA-N 460.003 4.196 0 1 JIAF CONC(=O)c1ccc(C)c(Nc2nc(NC[C@H]3CCC[C@H](CN)C3)nc(N[C@H](C)C(C)(C)C)n2)c1 62260328 LIOSOHYHQPDMTM-QYZOEREBSA-N 498.676 4.238 0 1 JIAF CC(C)Cc1nc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)no1 73239849 SXULEDPOWFISCW-NRFANRHFSA-N 471.535 4.222 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2ccccc12 73281000 UNQFORPOTLZMLD-UHFFFAOYSA-N 458.027 4.374 0 1 JIAF CCCCOCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82068984 KTLBGOMTCXWZBZ-HSZRJFAPSA-N 463.578 4.314 0 1 JIAF CCN1CCN(c2nc(NCc3ccc(C(F)(F)F)cc3)c3cc(OC)c(OC)cc3n2)CC1 82129947 UTEFBZOQMSEJMS-UHFFFAOYSA-N 475.515 4.420 0 1 JIAF CCOc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2CCc2ccccc2F)cc1 82190861 SRBHRMHDBSCESB-UHFFFAOYSA-N 489.551 4.166 0 1 JIAF COc1cccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@@H](C(C)C)N3)c1 82206111 IOSQZQXPHIFRTC-DEOSSOPVSA-N 470.573 4.282 0 1 JIAF COc1cc(Nc2nccc(N3CCC[C@@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC 84587162 BAQAWVMHTOQJCI-HXUWFJFHSA-N 491.592 4.087 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688807 YNBGRPLIUXSJPN-DFIYOIEZSA-N 467.610 4.041 0 1 JIAF COc1ccc(-n2nc(C(=O)Oc3ccc(-n4ccnc4)cc3)cc2-c2ccc(Cl)cc2)nn1 96928781 RXFBNANUJOZCEF-UHFFFAOYSA-N 472.892 4.396 0 1 JIAF CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccc4[nH]ccc4c3)ncc2C(N)=O)cc1 96938266 NOXDOBOJZCOZDO-UHFFFAOYSA-N 456.550 4.172 0 1 JIAF COc1cc(-c2cnc3[nH]c(-c4ccc(Cl)cc4)cn3c2=O)ccc1OCCN1CCCC1 101233702 XHJXOLDXDWHOFD-UHFFFAOYSA-N 464.953 4.493 0 1 JIAF CN(C)c1ccc2c(c1)/C(=C\c1cccc(/C=C3/C(=O)Nc4ccc(N(C)C)cc43)n1)C(=O)N2 101683805 QNRYTADWQNNARZ-FWSOMWAYSA-N 451.530 4.199 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cc(Cl)ccn3)CC2)C1 103230966 PZYPEGCFALLNPN-UHFFFAOYSA-N 498.889 4.173 0 1 JIAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 104421151 XXPBRHJWEKIIML-AOYPEHQESA-N 497.680 4.456 0 1 JIAF CCCNC(=O)c1cc([C@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1 116734584 PGQAVTLLALNYSP-HNNXBMFYSA-N 471.504 4.221 0 1 JIAF CCN1CCN(c2ccc(Nc3nc(N)c4scc(-c5cccc(C(=O)NC)c5)c4n3)cc2)CC1 117474670 ODKQMAYQONDFQL-UHFFFAOYSA-N 487.633 4.186 0 1 JIAF CC(C)CN(Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccccc1 140138924 ZGEMMPSEWKJKSQ-FVXAFIASSA-N 469.585 4.047 0 1 JIAF C[C@@H](C(=O)NCc1ccc(C(C)(C)C)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 146264707 XFPMBGOPTLLTGV-QGZVFWFLSA-N 490.645 4.300 0 1 JIAF CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F 169305047 CDDJWGTWGBIGAX-GHTZIAJQSA-N 460.525 4.434 0 1 JIAF Cc1cn(-c2ccc(-c3cn(CC(=O)Nc4cc(C5CC5)nn4-c4ccccc4)nn3)cc2)cn1 169329468 OOSFKAZKSXUEGV-UHFFFAOYSA-N 464.533 4.141 0 1 JIAF Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN(C)C)cc3)nc(N3CCCCC3)c2)c(=O)[nH]1 205721674 ADNIACXAJPSYII-UHFFFAOYSA-N 473.621 4.036 0 1 JIAF C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1 219429509 XAHPALMHNPFXGR-UHFFFAOYSA-N 497.603 4.264 0 1 JIAF Cc1c(S(=O)(=O)N2CCC(=C(C#N)c3ccc(Cl)cc3)CC2)c(C(F)(F)F)nn1C 222813827 ORLKIYKAPSAHTN-UHFFFAOYSA-N 458.893 4.163 0 1 JIAF CC(C)c1cc(C(C)C)c(CS(=O)(=O)NCCN2C(=O)N[C@]3(CC3(C)C)C2=O)c(C(C)C)c1 299871116 XTVVAYDXTIJNEP-RUZDIDTESA-N 477.671 4.197 0 1 JIAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cs1 587019822 XDNAXJLJXWIIKB-UHFFFAOYSA-N 462.475 4.251 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C(F)(Br)Br)[nH]c2c1 587086905 IPHMCHXIVKHZDO-UHFFFAOYSA-N 493.152 4.242 0 1 JIAF FC(F)(F)COc1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)ccn1 587092544 VSKIXMTZPJLMIN-UHFFFAOYSA-N 452.028 4.486 0 1 JIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)nc2n1 587114502 CQLSJTSWQLIXSX-UHFFFAOYSA-N 498.556 4.279 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CCC(F)(F)F)(C(C(=O)OCC)C(=O)OCC)CC2=O 587461911 OAXSYAVNZYQGDH-NRFANRHFSA-N 460.445 4.134 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CCC(F)(F)F)(C(C(=O)OCC)C(=O)OCC)CC2=O 587461912 OAXSYAVNZYQGDH-OAQYLSRUSA-N 460.445 4.134 0 1 JIAF C[C@]1(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532113 LDPCSGQMASHYLC-BKMJKUGQSA-N 483.586 4.074 0 1 JIAF CC(C)(C)OC(=O)N1CCO[C@H]([C@@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587583140 QWCAADDFGVDARM-ISJBWFOZSA-N 467.518 4.139 0 1 JIAF Cn1c(=O)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3c(C(=O)O)cccc23)c2ccccc21 587639364 SXXUKPWCIYWZOQ-UHFFFAOYSA-N 451.482 4.025 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 587664245 ZMJZVPWDZQZQRT-UHFFFAOYSA-N 478.593 4.476 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587699001 RABLRYSNMWYFLX-BIBXISHDSA-N 454.723 4.152 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1C 587702031 CQQYPWKNIBTSKO-JEOXALJRSA-N 459.306 4.379 0 1 JIAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cc(C(=O)O)cn1 587759359 KLOLUEPCCVOPLI-LAJNKCICSA-N 474.330 4.163 0 1 JIAF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 587944835 HWOWGWADTAWLNS-UHFFFAOYSA-N 482.562 4.326 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccncc4)cc32)c1C 653682842 PNAKPSOWKOYAOR-JWGURIENSA-N 457.578 4.258 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3C3([C@H]4CCC[C@H]3CN(Cc3ccccc3)C4)N12 962634301 IEMBGMSDDHTKAI-IBGGVINMSA-N 455.602 4.461 0 1 JIAF CC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962959146 RWQAXUNSZQRTPT-GBXCKJPGSA-N 498.542 4.125 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(F)ccc2Br)NCCc2cnc3c(OC)cccc3c21 963054393 IKMVYOSHJGMDMA-QHCPKHFHSA-N 473.342 4.488 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)C1=C[C@H](CNc2ncc(C(F)(F)F)cc2Cl)ON1 963605891 HLRJHKNMLHDSQM-HXZRUIPCSA-N 498.933 4.420 0 1 JIAF COc1cc2c(cc1OC)C(=O)N(C[C@]1(C)N[C@H](C)Cc3c(OC)ccc(OC)c31)/C(=C/Cl)N2 963630080 BKKZVDUNICKISC-ZTLMLZPDSA-N 487.984 4.076 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CCN(C(=O)OC(C)(C)C)C(=O)C1 963833596 XUASLMMNUMDYAZ-DWXRJYCRSA-N 488.581 4.384 0 1 JIAF CCNC(=O)NC[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772574141 JVNCTAOOEUGKMS-OAHLLOKOSA-N 488.589 4.266 0 1 JIAF C[C@@H](O)[C@@H]1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1 1857544007 UHYKZYJARCEKRQ-UKRRQHHQSA-N 472.941 4.042 0 1 JIAF CCOC(=O)COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2[nH]c3ccccc3c2c1 1857591263 LIMUVCLPGACTDQ-UHFFFAOYSA-N 481.530 4.022 0 1 JIAF O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C(F)F 1857765204 BZAYZAJIZQCRHW-UHFFFAOYSA-N 452.527 4.166 0 1 JIAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C)c3C)[C@H](O)[C@]2(C)[C@]1(C)O 2356717859 XRHRBPSOJYHQQK-UWEQZFLKSA-N 472.578 4.071 0 1 JIAF CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(Nc3ccc(OC)c(OC)c3)nc3ccccc23)C1 4056893 MAQHNJPNBXBTGZ-QGZVFWFLSA-N 463.534 4.411 0 3 JIAF COc1ccc([C@@H]2CC(c3cccc(Br)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958746 AWJGPLZFNOIBNB-QFIPXVFZSA-N 486.391 4.461 0 3 JIAF CC(C)C[C@@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O 61959715 COPWVEHHEBVRSE-NRFANRHFSA-N 492.027 4.225 0 3 JIAF COc1cccc(CN2CCN3C(C(=O)Nc4ccc(OCc5ccccc5)cc4)=COC3=NC2=O)c1 205213904 QAXMMCOBEPZPIS-UHFFFAOYSA-N 498.539 4.378 0 3 JIAF O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2=O 3818350 MFGJLNAGKFLVNG-UHFFFAOYSA-N 467.525 4.458 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N1CCOCC1 4215611 RGUIBWKOOOVNOL-RTWAWAEBSA-N 483.403 4.339 0 1 JIAF COc1ccc(-n2nc(C(=O)N3CCC[C@@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1Cl 8596317 ZMRJUZJSXGTTEW-OAHLLOKOSA-N 464.953 4.412 0 1 JIAF O=C(Oc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 13832123 CLDQREFKVRQNCU-IBGZPJMESA-N 476.404 4.344 0 1 JIAF COC(=O)c1ccc2c(c1)/C(=C/c1cc(Br)c(O)c(Br)c1)C(=O)N2 26382133 XGIIRMLBZISRPR-WCIBSUBMSA-N 453.086 4.197 0 1 JIAF O=C(S[C@@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccc(Br)cc1)c1ccccc1 27309754 JQTULICRTAABED-MSOLQXFVSA-N 490.375 4.040 0 1 JIAF O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)[C@@H]1C=C[C@H]2[C@@H]2CC[C@H]12 28770576 JFNSTQOJRFLZLL-OOZBTIENSA-N 487.566 4.051 0 1 JIAF CCc1nc(N)nc(NCC(C)C)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349124 DBRMYPICDAFVBO-UHFFFAOYSA-N 453.612 4.372 0 1 JIAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cc(C)ccn2)CC1 40874832 JQKOIGQQJGOHSS-UHFFFAOYSA-N 484.449 4.200 0 1 JIAF Cc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C2CCOCC2)c2ccccc2)CC1 40913547 XZMVBLCUSFQVNY-NLFFAJNJSA-N 467.658 4.410 0 1 JIAF COc1ccc([C@@H](C)CN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC 64446557 KAZRQWNQMDRZLD-AQWUKCDYSA-N 480.605 4.368 0 1 JIAF O=C1OC[C@H](c2ccc(F)c(F)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 68250274 LVADTYNTZVNOTH-LJQANCHMSA-N 477.406 4.297 0 1 JIAF C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCCCN(C)C 82070890 FSEIMFHGMHMABJ-LBPRGKRZSA-N 495.420 4.383 0 1 JIAF CN1CCC[C@H]1CCn1c(-c2cccc(O)c2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187083 SEFRHEDMAWPPJS-NRFANRHFSA-N 460.557 4.477 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3cc4ccccc4o3)cs2)CC1 82194251 JLDZFPKCYHXILV-IBGZPJMESA-N 468.579 4.262 0 1 JIAF CNS(=O)(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 84733908 QTNKXMYRBAGZLL-SFHVURJKSA-N 464.547 4.056 0 1 JIAF CC(C)C[C@H](C(N)=O)N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 95556479 JXANVSLOYOVFQI-GOSISDBHSA-N 478.920 4.330 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCCC2)C[C@@H]1C 95679532 GSMVHQKEPKMZGP-XHNVNVPESA-N 471.642 4.031 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95875286 PCAKQQXPEFUFIK-UODIDJSMSA-N 478.543 4.483 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@H]21 95877383 VYJJWHFCPQRTHF-ZWSUVBHBSA-N 452.551 4.339 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](Nc1ccc([C@]2(C)NC(=O)c3ccccc3N2)cc1)c1ccncc1 96909640 HEBLCVVNEYWUMQ-NVQXNPDNSA-N 468.565 4.053 0 1 JIAF CSc1ncc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)n1Nc1ccccc1 103212386 LBVABUGTNLLSAW-LJQANCHMSA-N 468.970 4.400 0 1 JIAF C[C@@]1(C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)CCN1C(=O)c1csc2ccccc12 205070098 OVYIQSHZTANALP-SANMLTNESA-N 490.585 4.276 0 1 JIAF CN1CCC(n2cnc3ccc(-c4ccnc(NC[C@H](O)CN5CCc6ccccc6C5)c4)cc32)CC1 219758182 TWULFRLGHKUVOJ-MHZLTWQESA-N 496.659 4.196 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12 263620672 KSORMZFPXQKUAB-FQEVSTJZSA-N 468.623 4.438 0 1 JIAF in-vitro COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(C)=O)c2)n1 299868409 RHYMWMBUICSCMV-UHFFFAOYSA-N 482.972 4.385 0 1 JIAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299881703 OMEVJOOORRGQLZ-FUDKSRODSA-N 453.970 4.340 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3ccc(F)c(Br)c3[nH]2)cc1OC 586975255 KRFWFIKHXYGNKD-CQSZACIVSA-N 459.113 4.292 0 1 JIAF NS(=O)(=O)c1cccc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c12 586998562 MSOGGZWRCYTECO-UHFFFAOYSA-N 458.337 4.219 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(CCC(=O)N(C[C@H]3CCCCO3)CC2)[C@@H]1c1ccc(F)cc1 587349446 YTLYRZNHYVTSTG-ZOSUSCCZSA-N 453.510 4.211 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccco1)[C@@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587456635 WPOYNOQYFSNZIT-XDVIYFBZSA-N 458.466 4.386 0 1 JIAF NC(=O)C1CCN(C[C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587547654 MWZMZDKVPNRYCW-KCWPFWIISA-N 492.959 4.100 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577331 KBIJWRMKTRVDBN-ZJEXDUHMSA-N 469.534 4.432 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1-n1c2nc2ccccc2c1=O 587587691 HKSQAYYEWWCPJD-FIPFOOKPSA-N 460.445 4.310 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc(Br)c(Br)n2C)N1 587680974 JVNZAZYPMMGOEH-KGFZYKRKSA-N 481.989 4.470 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)CC(F)F)cc2)N1 587716108 IIFUBQXQPDTNDH-JEOXALJRSA-N 462.331 4.425 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)N1 587737589 YDGYBEGYIUKOBF-MQJDWESPSA-N 493.377 4.245 0 1 JIAF CCOC(=O)COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587796558 UKQKQBQSGQIMJI-QKVFXAPYSA-N 452.320 4.162 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Oc3cc(OCC(=O)O)ccc32)N1 587830826 FWNWQPDLNFPYHV-VERVWZFWSA-N 464.331 4.391 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(Cl)s2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587846847 IOLUPZURLLQTBS-YYSFKGJASA-N 460.752 4.479 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)[C@H](O)c4ccc(OC)cc4)[nH]c3c2)cc1 587937169 NRTGWKIMXDWJAZ-CMJOXMDJSA-N 467.547 4.218 0 1 JIAF CN1CCN(Cc2ccccc2[C@@]2(c3ccccc3Cl)N[C@H](C(=O)O)Cc3cccc(F)c32)CC1 962903640 MPTGKVKBQHAYBX-LSYYVWMOSA-N 494.010 4.117 0 1 JIAF CCC(=O)[C@H](C(=O)OC)[C@]1(CC)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963855068 QQUQSYFPQALNCC-ZIYZLLSTSA-N 461.555 4.005 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)[C@@H](C)N(C(=O)N(C)C)CC2 1772607151 PZGMGSSLOFKXMB-MRXNPFEDSA-N 488.583 4.224 0 1 JIAF c1ccc2c(c1)CN[C@@H](CN(CCCCNCc1ccncc1)[C@H]1CCCc3cccnc31)C2 1772623841 ALNLTEGQXKHFSE-IZLXSDGUSA-N 455.650 4.441 0 1 JIAF Cn1cc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)(F)F)n1 1857569293 YRQMZPSYSRETPM-YYIAUSFCSA-N 457.456 4.313 0 1 JIAF COc1cc2c(=NC3CCN(C)CC3)cc(-c3ccoc3)[nH]c2cc1OCCCN1CCCC1 1857628913 GXAJALCTHNRXSM-UHFFFAOYSA-N 464.610 4.296 0 1 JIAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1 1857745632 VXQIATYQQOBDDU-QHCPKHFHSA-N 464.013 4.201 0 1 JIAF O=S(=O)(c1cncc2ccccc12)N1CC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1 1857769669 APLABOCEGYBQFY-NRFANRHFSA-N 492.670 4.425 0 1 JIAF COc1ccc(NC(=O)N2CC[C@](C)(O)[C@@H](NC(=O)C3CCCC3)[C@@H]2c2ccccc2)cc1 2356298210 BXLCCMLGWDICAI-FXSPECFOSA-N 451.567 4.100 0 1 JIAF COC(=O)C1=C[C@@H](OC(C)=O)CC(C)=CC=C(C(C)C)C[C@@H](OC(C)=O)C(C(=O)OC)=CCC1 2356677639 HBXZGJYKFRYIFQ-LADGPHEKSA-N 476.566 4.151 0 1 JIAF CC[C@H](CC[C@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O)Cc1cc[nH]c1 2356772904 LUBXTGJBQXGNFL-NTKDMRAZSA-N 458.599 4.321 0 1 JIAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CCCCC3)c3nc(-c4cccnc4)sc3C[C@@H]12 2356875451 ZQGXBJGWNURZHU-FHUWYTBFSA-N 483.678 4.460 0 1 JIAF CCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)C[S@]3=O)cc1 6577446 DXWGDMHPMWXQOX-YTTGMZPUSA-N 452.507 4.131 0 3 JIAF CC1CCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)CC1 4048842 BNBOPLRAYQGNFR-UHFFFAOYSA-N 484.000 4.457 0 1 JIAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCO[C@H](CC(C)C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C 14299865 YOKQMZJLFOKDNR-ZUTQPGFFSA-N 473.698 4.500 0 1 JIAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3cc(O)ccc13)CC2 28093313 WMYOWFNTHQNFQM-UHFFFAOYSA-N 468.619 4.116 0 1 JIAF O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCNC2=O)cc1 28822885 VPUNNRNYGPUQCC-FCHUYYIVSA-N 493.995 4.212 0 1 JIAF O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1 29044670 STALPJWOKWGXGL-IRLDBZIGSA-N 453.970 4.119 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(C(=O)CN1CCCCC1)CC2 35033991 ZAKWDFLHDNUFNJ-DEOSSOPVSA-N 473.411 4.426 0 1 JIAF O=C(O)Cc1c(C2(c3[nH]c4ccccc4c3CC(=O)O)C(=O)Nc3ccccc32)[nH]c2ccccc12 43071529 XAMBPORZRAIMRI-UHFFFAOYSA-N 479.492 4.190 0 1 JIAF Cc1cc(C)c(COc2cc(NC(=O)Cc3ccccn3)ccc2N(C)S(C)(=O)=O)c(C)c1 45288619 OQYKLQMWFAYVOA-UHFFFAOYSA-N 467.591 4.163 0 1 JIAF CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3cccc(F)c3)cn2)cc1)C(=O)O 72125825 JNJZZTXHUBXITE-NRFANRHFSA-N 450.470 4.371 0 1 JIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc2ncoc2c1 73219382 JYBQWXLFLUGABE-UHFFFAOYSA-N 450.451 4.019 0 1 JIAF C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82209100 QUNASVTWYXEQFK-YMSRPXOMSA-N 470.654 4.411 0 1 JIAF CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)nc2)n1 84758266 UPRAJHBYWOGILD-FQEVSTJZSA-N 487.387 4.426 0 1 JIAF Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl 95584004 DLXZFEVOWJLGOB-UHFFFAOYSA-N 483.362 4.410 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95690360 YJDVPIUPODSEFW-FHAGJXEFSA-N 473.658 4.421 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95716288 KSDXIMXOHJRZIS-RRQZXNHTSA-N 467.585 4.140 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95873362 PAYVNEJBARTKTP-ZONZVBGPSA-N 498.595 4.245 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873551 NXSUKCIPBKNRFE-GMQQYTKMSA-N 480.605 4.106 0 1 JIAF COc1ccc2c(c1)c(CC(=O)OCCN1CCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 98083285 DDDSDVAFLVKWDJ-UHFFFAOYSA-N 454.954 4.482 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1 218136346 GBGXXLPKYDLGDN-IEVXNVSRSA-N 482.299 4.457 0 1 JIAF NC1=N[C@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1c2cc(Cl)nc1F 219779793 SYHFJIGWOKCFAB-OAQYLSRUSA-N 474.279 4.259 0 1 JIAF C[C@@H]1CC[C@](CO)(C(=O)O)[C@H]2[C@H]1[C@@]13CC[C@@](C)(C1)C(=O)C[C@@H]3C[C@H]2OC(=O)c1ccccc1 238776587 QTRWMQJTXIGWNA-ZSTSCPKUSA-N 454.563 4.107 0 1 JIAF COc1ccc(/C=C\C(=O)O)c(OCc2cn(C[C@@H](O)c3ccccc3)nn2)c1CC=C(C)C 299825804 FXGIHAXZDKXAKJ-LKAWRWRFSA-N 463.534 4.206 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2ccc(Br)nc2[nH]1)c1cc(F)ccc1F 587139967 BSQYIULPIMALBR-UHFFFAOYSA-N 465.279 4.466 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336052 SPMXWPZURPDCHH-JYFHCDHNSA-N 466.436 4.447 0 1 JIAF CCOc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1I 587427026 GKKHFEFERLFCTC-JLTOFOAXSA-N 450.272 4.361 0 1 JIAF Cc1nc(N(C(=O)c2ccccc2Cl)C2CC2)sc1-c1ccc2c(O)nc(O)nc2n1 587563156 FQUFLSWXSUNQGA-UHFFFAOYSA-N 453.911 4.331 0 1 JIAF CC(=O)Nc1sc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1C(=O)O 587614318 RUCFIZVKDGTVHV-GAJHUEQPSA-N 453.472 4.296 0 1 JIAF CC1=C(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)N2C=C(Cl)C=C[C@@H]2N1 587656403 ZITPHTTYJFALHO-LJQANCHMSA-N 452.848 4.095 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3cnc4ccccc43)c(=O)c3ccccc23)c(O)c1 587667655 OPDKUONJEFEKCZ-UHFFFAOYSA-N 467.529 4.305 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(Br)ccc(F)c12 587735915 VQVIAZDVNZYDNG-SKLCBMLGSA-N 458.100 4.220 0 1 JIAF CCOC(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587836472 VPJMBSKZEJCWDI-XUSGNXJCSA-N 450.304 4.048 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587842680 WJKLZMKHHLRTBX-LHSJRXKWSA-N 469.420 4.416 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1ccc([C@@H](C)C(=O)O)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636151 PERIZANFURHWRU-YKAGIRRDSA-N 467.518 4.413 0 1 JIAF CC(=O)N1CCC([C@@]2(c3ccc(Cl)cc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CC1 962984910 ABLJZLLJAQUXGW-AUSIDOKSSA-N 483.342 4.373 0 1 JIAF COc1cc(Br)cnc1[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963197859 UMJRMTKHEQCNHI-BMIGLBTASA-N 465.653 4.213 0 1 JIAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356755266 VGUDSEYLIKUOJH-ZLSXIKRFSA-N 492.741 4.278 0 1 JIAF C[C@H](CC[C@@H](O)[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356838760 MCVJTZAENNGXTM-VZOHGSGCSA-N 450.660 4.475 0 1 JIAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CC2)cc1 61930203 ZFELHGZTKJURHI-XMMPIXPASA-N 489.037 4.165 0 3 JIAF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)c1OC 769732 SJFZDJWEIFHBNH-RPLLCQBOSA-N 473.573 4.221 0 1 JIAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(F)cc1 791407 IDQMNFNYNFOWHN-VWNXMTODSA-N 499.652 4.482 0 1 JIAF CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492526 BEEPZKMKLKANRC-NRFANRHFSA-N 453.608 4.327 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4076354 IJTAUWWEGBFACX-GRYUFTJMSA-N 464.949 4.160 0 1 JIAF COc1ccccc1C(=O)Nc1cccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 8603852 CCTUUEMPMLDVSC-UHFFFAOYSA-N 461.543 4.475 0 1 JIAF Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 12584126 LYXSFLCWFCQCPE-LTMJOFCKSA-N 481.662 4.110 0 1 JIAF CCCc1ncc(C(=O)O)c(N(CCC)Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1 13832801 YRQDRJBLWGLYLW-UHFFFAOYSA-N 457.538 4.391 0 1 JIAF CC(C)[C@H](C(=O)NCc1ccccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15956763 KTCXMOMIASAOKU-QFQXNSOFSA-N 478.980 4.198 0 1 JIAF biogenic O=C1NCCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26661603 HSNXEFAUYFXJAP-ISKFKSNPSA-N 456.993 4.089 0 1 JIAF NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1 28960997 BNKLZSDGQDGRAW-UHFFFAOYSA-N 454.530 4.260 0 1 JIAF NC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 34289874 DFTYRSZAAHOFNM-UHFFFAOYSA-N 480.555 4.481 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(F)cc3)cc2)cc1)C(=O)O 38226638 OKHZXSAIBLLFKL-HSZRJFAPSA-N 457.523 4.459 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)s1 45168387 RHNZCFHGZRTNQG-UHFFFAOYSA-N 481.687 4.046 0 1 JIAF O=C(NC1CC1)c1cccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)c1 68267341 LSUSWIBQWJREBV-UHFFFAOYSA-N 472.574 4.226 0 1 JIAF CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1 71317409 JXIZWVBNXZXRKO-UHFFFAOYSA-N 452.458 4.399 0 1 JIAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)CN1CCC(O)(Cc2ccccc2)CC1 73165795 YYKNIFXSVGTHEO-AREMUKBSSA-N 491.603 4.451 0 1 JIAF CN(CCCNC(=O)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC(C)(C)O2)c1ccccc1 82173386 SSLZTQROFYJQGD-UPVQGACJSA-N 451.611 4.314 0 1 JIAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187498 ORVHLKKFIVRSRK-GOSISDBHSA-N 460.557 4.102 0 1 JIAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccccc1)[C@H](c1ccccc1)CN2 82208506 FYOFNVVDROHPDH-QHCPKHFHSA-N 464.525 4.432 0 1 JIAF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F 95583702 KUEGRSXKAHKHIA-UHFFFAOYSA-N 465.919 4.324 0 1 JIAF COC(=O)CCCC#CC[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1cc2ccccc2s1 118265754 OFYGDABHZMDJAG-RKZZEFNZSA-N 468.615 4.300 0 1 JIAF Cc1ccc(-c2nn(C(C)C)cc2C(=O)N(C)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 169343952 DRIRNSQDYBCFKS-UHFFFAOYSA-N 496.633 4.045 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5ncc6ccccc65)C4)cc23)ccn1 200819951 JRXWOHXTGDIIAS-SKCUWOTOSA-N 480.572 4.387 0 1 JIAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1ccc(OCC(=O)C(C)(C)C)c(Br)n1 203338046 WWKXCSTUMZCOAM-INIZCTEOSA-N 477.355 4.092 0 1 JIAF C[C@H]1CN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)C[C@@H](C)N1 204974652 OCUFWFWPMTVLOB-CALCHBBNSA-N 470.606 4.016 0 1 JIAF C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@H]1OCC3=C4CC(C)(C)C[C@H]4[C@@H](C)[C@H](O)C[C@@]31O)c1ccc(O)nc1C2 299828908 SJYVGYLWIJIYHJ-UYVHLCEZSA-N 492.660 4.262 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299878783 JSSMKCUENRGRQX-CMKODMSKSA-N 464.324 4.009 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 299887530 ZAJAYVXYTSXGEL-RVCNYPJRSA-N 459.564 4.142 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)nc2c1 586934812 FBDDBMIVVZNGLF-MRXNPFEDSA-N 482.027 4.392 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(Br)c(F)c4[nH]3)cccc12 586941274 JBJJHEKYDUDVGH-UHFFFAOYSA-N 477.359 4.162 0 1 JIAF Cc1c(I)cnn1Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988993 VRPYSUSPEYFXNL-UHFFFAOYSA-N 467.266 4.310 0 1 JIAF Cc1ccc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(F)c1 587146368 JRVUGCIKWPZOFM-UHFFFAOYSA-N 491.548 4.276 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1 587169315 BFCGKJNRXIWCFM-LJQANCHMSA-N 473.913 4.210 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)N4CCc5ccccc54)c(OC)c1)[C@@H](C2)C3=O 587443955 NLOROIGNHFYZIG-WTYVLRPYSA-N 471.509 4.161 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c([nH]c(C)c2CC)CC[C@H]1CN1CCOCC1 587475514 OUTXKMLDOXWPKB-MYUZEXMDSA-N 452.595 4.299 0 1 JIAF Cc1c(C[C@@H](CNC(=O)OC(C)(C)C)[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cnn1C 587518016 YTMOJXWCIUFTDF-CVDCTZTESA-N 453.583 4.325 0 1 JIAF O=C1c2cccc(O)c2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc(O)c21 587608525 LFVLFLKQXPOZFS-YIXXDRMTSA-N 452.418 4.253 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587761364 PIADOZQOUUXMIK-ZTYVGFEBSA-N 454.384 4.014 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)N1C(=O)OC(C)(C)C 587776667 XVZRSGIYWYBJRL-MYFDUFIUSA-N 497.405 4.279 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cnc(=S)n(C)c2N)N1 587842194 DNSKVPXJCWJGOG-QKVFXAPYSA-N 459.388 4.459 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cnc(=S)n(C)c2N)N1 587842196 DNSKVPXJCWJGOG-XUSGNXJCSA-N 459.388 4.459 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nn(C)c(C(F)(F)F)c1Br 587868012 HLOQFLLIFXUIPE-UHFFFAOYSA-N 498.181 4.176 0 1 JIAF FC(F)(F)[C@@]1(c2ccc(N3CCNCC3)nc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645907 TWMYXCXFHXSGBY-RPLLCQBOSA-N 493.577 4.044 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(CCN(Cc4ccccc4)CC3(F)F)N12 962667299 NKTDCSWUEAYBCO-RPBOFIJWSA-N 451.517 4.070 0 1 JIAF COc1cccc(CN2C=C[C@]3(NCCc4nc5ccccn5c43)[C@H](Cc3ccc(F)cc3)C2=O)c1 962988582 OZBBNEFSJLHNSJ-GIGWZHCTSA-N 482.559 4.238 0 1 JIAF COC1=C(c2cccc(OC)c2)Oc2ccccc2[C@@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31 963022383 IVAUVDJDQZNUQI-JMQGSBJISA-N 454.526 4.400 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@](c3ccc4c(c3)CCC(=O)N4)(c3c(F)cccc3F)c3cccc1c32 963035147 ZPOKCKIIOMSIGL-JWIGPWBQSA-N 459.496 4.195 0 1 JIAF COc1cc2c(cc1OC)[C@](C)(c1cc(F)nc(N3CCCC3)c1)N(C(=O)c1ccccc1N)CC2 963149434 UXAXTPVGAVONEX-NDEPHWFRSA-N 490.579 4.382 0 1 JIAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(C(F)(F)F)cc3)nn21 1772612600 MFPHQWFDPPWIFC-KRWDZBQOSA-N 455.440 4.197 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@H]4CCCO4)c(Cl)c3C2=O)c(O)n1 1772616019 MGRNSIQUUQNPAS-IEBWSBKVSA-N 465.377 4.164 0 1 JIAF O=C1N[C@@H](c2c[nH]nc2-c2ccccc2)Nc2c(I)cc(Cl)cc21 1857636390 LPXIOUXNDWYTKG-INIZCTEOSA-N 450.667 4.189 0 1 JIAF CC[C@H](C)[C@H](N)C(=O)N1CCC(Nc2ccc(-c3ccc(C(C)C)cc3)cc2C(N)=O)CC1 1857750422 YKVVALPXEKNUBX-BVZFJXPGSA-N 450.627 4.352 0 1 JIAF COC(=O)c1c(O)ccc(CC=C(C)C)c1C(=O)c1cc(C)cc2c1O[C@H](C(C)(C)O)CO2 2356323585 DBPKITXSGZVNJG-FQEVSTJZSA-N 454.519 4.138 0 1 JIAF CC(C)C=CC(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1c1ccccc1 2356542675 BCKFBSQASKVSKD-FXVJXKIMSA-N 489.616 4.135 0 1 JIAF O=C1C[C@H]2C(C=Cc3ccc(O)cc3)=C[C@@]1(O)[C@H](c1cc(O)cc(O)c1)[C@@H]2c1ccc(O)cc1 2356783930 MPKRUEWLEIRQDO-VWEWBFCZSA-N 456.494 4.350 0 1 JIAF Cc1ccc([C@@H]2C[C@@H](C(F)F)N3NC=C(C(=O)Nc4cnn(Cc5ccccc5C)c4)C3=N2)cc1 104007949 MFMAXOPRRKNYSO-GOTSBHOMSA-N 476.531 4.368 0 3 JIAF C[C@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1 13825498 XFAWSTHURRVWFP-PFULWPBMSA-N 491.632 4.494 0 1 JIAF COc1cc(OC)nc(C[C@@H](C(=O)O)[C@@](C)(Oc2ccc(SC)cc2)c2ccccc2)n1 28758731 KUCJLLMSQYNCNB-CYFREDJKSA-N 454.548 4.453 0 1 JIAF C[C@]12C[C@H](c3cc(Br)cc(Br)c3O1)[C@H](C(=O)c1ccccc1)C(=O)N2 36186908 SGKZXEAPGHHBML-ZXYWRSMDSA-N 465.141 4.423 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)oc(=S)n5C)CC3)c2c1 38454421 GNWHDFGJPRKJTC-DEOSSOPVSA-N 478.618 4.345 0 1 JIAF OC[C@H](O)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21 40861588 LAOMCQARFXSSHP-CQSZACIVSA-N 459.337 4.364 0 1 JIAF CCCCNc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60326898 XMVHQIOFHLZTCP-ZDUSSCGKSA-N 490.523 4.243 0 1 JIAF O=c1c2ccccc2c(Cc2nnc(-c3ccc(F)cc3)o2)nn1Cc1cnc(Cl)s1 64447383 IYGBALWNXFWAHF-UHFFFAOYSA-N 453.886 4.335 0 1 JIAF O=C(Cc1ccccc1)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102750 ZFUSYYQLMMWGCT-XMMPIXPASA-N 454.496 4.408 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OCCN)cc3)co2)cc1 82069787 OEZGQGDUXFCXHP-UHFFFAOYSA-N 465.550 4.346 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccccc1 82133019 JIAIIMJFZMNEII-UHFFFAOYSA-N 480.584 4.453 0 1 JIAF COc1cc(-c2nc(NCCc3ccc(C)cc3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143964 BDDZKYUNAWSYRP-UHFFFAOYSA-N 476.577 4.272 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82207457 MCYLEAYVNNFJMD-CURVBKJFSA-N 482.596 4.383 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)cc1 82213499 MDOLNRHPMIGHBL-OYHLQXKGSA-N 492.660 4.416 0 1 JIAF C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)cc1-c1ccccc1 84405613 GZHBXKUIUUITRQ-NRFANRHFSA-N 467.573 4.344 0 1 JIAF Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)OC(C)(C)C 84604895 QPTXZWUCCHJHIL-UHFFFAOYSA-N 483.657 4.110 0 1 JIAF CCCCC[C@H](O)/C=C/C=C(/CCCC[C@@H]1N[C@H](C)CCC[C@H]1CC(=O)O)C[C@H](O)CO 85490879 DSVBYFSHEPEDNS-BVGYPQADSA-N 453.664 4.335 0 1 JIAF biogenic,in-vitro Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)c5ccc6c(c5)OCO6)C[C@@H]34)cc2)c1 95874941 BFUNZCQAGFJDLS-ZEZDXWPOSA-N 484.596 4.456 0 1 JIAF CN1CCC(c2cccc(Cc3nc4c(-c5cccc(N(C)S(C)(=O)=O)c5)cccn4n3)c2)CC1 96169652 JUTVUEDCHVVUHN-UHFFFAOYSA-N 489.645 4.192 0 1 JIAF COc1cc(Cc2c(CO)cc(OC)c(OC)c2Br)cc(Br)c1OC 96929427 QKNWETPMGHMUQY-UHFFFAOYSA-N 476.161 4.329 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCF)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 100879020 BNEYLUYLEILILO-XHEWTTNRSA-N 460.549 4.016 0 1 JIAF COc1ccc(Br)cc1[C@@H]1C2=C(O)CCCC2=NC(C)=C1C(=O)N1CCOCC1 103539902 GNBXBZVDISRXJS-FQEVSTJZSA-N 461.356 4.125 0 1 JIAF CCCOc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)c1 113202801 UEKYUVIQMYQIRA-UHFFFAOYSA-N 457.530 4.348 0 1 JIAF Cc1nocc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OC(C)C)c3)C2)cc1 169709396 VOHDVUVXNSVZHO-JTSKRJEESA-N 450.539 4.314 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(CCc2nccs2)C1=O 201263286 WHRONMHWWQWENK-ZSPKOWADSA-N 478.662 4.212 0 1 JIAF CCOc1cc(-c2nncn2C)ccc1Nc1cc2nc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 207723034 MHHKAXZAQKJTKT-UHFFFAOYSA-N 484.564 4.202 0 1 JIAF CC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(C)[C@@H](OC(=O)c4ccccc4)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238735598 IDDLQFSLFADOOA-ISFUUBDKSA-N 478.585 4.278 0 1 JIAF C[C@@H]1C[C@H]2O[C@@H]2C=CC=C/C(=N\OC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 299808839 VTDUEARNILUQDF-NCVKMPKMSA-N 490.940 4.101 0 1 JIAF O=C1C(=O)N(C[C@@H](CO)NCCCCCCNc2ccnc3cc(Cl)ccc23)c2ccc(F)cc21 299834952 SXNNDJJQPGLXKS-IBGZPJMESA-N 498.986 4.180 0 1 JIAF COc1cc(OC)c2c(-c3ccc(Br)cc3)c(C(=O)C(=O)N3CCCC3)[nH]c2c1 299858891 FBQYSSWQJSOYLT-UHFFFAOYSA-N 457.324 4.420 0 1 JIAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587035697 YKJBOZPLDVOWLX-KRWDZBQOSA-N 456.593 4.299 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1 587115851 CFMMOFSXBUSNRY-UHFFFAOYSA-N 477.306 4.437 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)OC(C)(C)C)(Cc2ccncc2)N1 587756104 PXZUYVLTDHLPOF-PEBXRYMYSA-N 464.379 4.480 0 1 JIAF O=C(O)c1cc(-n2c(O)cc(-c3cccc(Br)c3)c2O)c(Br)cn1 587942133 ZEAVXZLNNSWWJQ-UHFFFAOYSA-N 454.074 4.174 0 1 JIAF Cc1cc(C)nc(SCC(=O)Nc2nnc(Cc3ccc(Br)cc3)s2)n1 653706328 MDLCGEGEHRRBPN-UHFFFAOYSA-N 450.387 4.029 0 1 JIAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653829417 YQVJDUNPTRCCKN-FOXRIKEOSA-N 479.617 4.166 0 1 JIAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc(Br)c1OC 962637360 RPWSOTSDKBIKGG-HOCLYGCPSA-N 476.245 4.053 0 1 JIAF CCS(=O)(=O)c1ccc([C@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)c(Cl)c1Cl 963035124 WIURCYDZVXALCK-XUSGNXJCSA-N 453.391 4.104 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ccccc23)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199056 VSEPJAXGVMQAKB-NQIIRXRSSA-N 466.843 4.246 0 1 JIAF COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@]23N[C@@H](C)Cc2c(OC)ccc(OC)c23)c1 963611983 RIUZXLKVWAMLGV-YLTFJWLSSA-N 475.541 4.467 0 1 JIAF CCNC(=O)COc1ccc([C@@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963841287 KYBWQGBEPCRPOX-CJFMBICVSA-N 482.577 4.236 0 1 JIAF O=C(c1ccccn1)N1C[C@H]2C[C@@]34CC[C@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21 1772594140 KNSLIIDKGDUTAR-ARYBPDDKSA-N 455.602 4.006 0 1 JIAF Oc1nc(C2CCN(C3CCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772611001 YWZFMFRLBTZRMM-QGZVFWFLSA-N 464.639 4.355 0 1 JIAF CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2[C@H]1C 1772636330 ARTKLIDEGICUHA-OAHLLOKOSA-N 459.541 4.089 0 1 JIAF CC(=O)O[C@H]1[C@@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@@]3(C)[C@H](OC(C)=O)CC[C@H](C)[C@]13OC2(C)C 2356753057 PHQKKMDLNZBZEJ-UKLULOKJSA-N 484.589 4.479 0 1 JIAF Cc1cc(C)c(CN2CCN(CCCn3cnc(C(=O)Nc4ccc(C)c(C)c4)n3)CC2)c(C)c1 61936033 SQJMDULSKKWATL-UHFFFAOYSA-N 474.653 4.280 0 3 JIAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccccc1F 791112 CECCOMUTRIHTIH-RSXGOPAZSA-N 496.623 4.302 0 1 JIAF COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487119 FEZXALPALPPGMO-HSZRJFAPSA-N 467.610 4.281 0 1 JIAF O=C(NCCOCCO)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4205723 SSFRLIOSLWINQN-UKILVPOCSA-N 464.949 4.224 0 1 JIAF CCCCN(CC)CCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1 8594124 FNFAPYMTLSQYQB-UHFFFAOYSA-N 491.684 4.195 0 1 JIAF CN(C1CCCCC1)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCC3=CCCCC3)c2c1 8811323 NDONNWCNXGVRRZ-UHFFFAOYSA-N 471.623 4.102 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCc4ccccc4)C[C@@H]4[C@H](C2)N(C)CC[C@]341 26001597 MQZAVTQSNLATIC-DREFJYRUSA-N 477.645 4.117 0 1 JIAF CNC(=O)[C@H](CC(C)C)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1 26280732 HHYYEIOCNVJDLA-IEZKXTBUSA-N 453.627 4.463 0 1 JIAF Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OC[C@@H](O)CNCCO 36478069 BJXYKQSYVBGLCS-NRFANRHFSA-N 473.679 4.325 0 1 JIAF Cc1cc([C@@H](OC[C@@H](O)Cn2ccc(C)n2)c2ccncc2)c2cc(Br)ccc2n1 49110704 ZXTDIHOVIFZWBH-CVDCTZTESA-N 467.367 4.373 0 1 JIAF CCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 72137992 WUVJMDPTQLSJTN-DSNGMDLFSA-N 476.577 4.091 0 1 JIAF CCNc1nc(NCC(C)(C)CNC(=O)CCc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 82119507 QSOONYDJZCZJHQ-UHFFFAOYSA-N 483.588 4.405 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NCc1ccccc1)CC(C)(C)O2 82171904 DSDANYKARUPBAQ-ISKFKSNPSA-N 497.636 4.038 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4[nH]c5c(Br)cccc5c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100660276 KXQMACNKPIFADJ-YIBJGCDOSA-N 493.401 4.335 0 1 JIAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccc(F)cn2)CCCN(C)C1 142607180 VMCCWWHYBWCZMI-FQEVSTJZSA-N 457.493 4.321 0 1 JIAF O=C(Nc1ccc(=O)[nH]c1)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 143898126 VIYNYAMSMHHSPU-UHFFFAOYSA-N 475.593 4.087 0 1 JIAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@@H](C(C)=O)[C@H](C(C(C)=O)C(C)=O)C[C@@H]32)C1 169356070 WWSXFPXFVRGNOL-CIBWHNMOSA-N 472.622 4.365 0 1 JIAF C[C@H]1C[C@]2(CCN1[C@@H]1CCCC[C@@]1(O)c1cccc(F)c1)C(=O)NC[C@@H]2c1ccc(F)cc1 169361873 FEJOUUANXZMYSD-PWXPXDTKSA-N 454.561 4.479 0 1 JIAF CN(C)CCCN(C(=O)c1ccc(-n2c(O)ccc2O)cc1)c1nc2c(F)cccc2s1 169687920 JPBQIWQIHFKOJQ-UHFFFAOYSA-N 454.527 4.236 0 1 JIAF COc1c(O)cc2c3c1O[C@@]1(C)c4oc5ccccc5c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]341 169692945 CABDZSOTHBJAFC-WNQFUHBBSA-N 459.542 4.020 0 1 JIAF O=C(Nc1cc(-c2cccc(COCC(F)(F)F)c2)n(-c2ccccc2)n1)[C@@H]1CNC(=O)C12CC2 169707173 VSKFVKLZZDMLKK-IBGZPJMESA-N 484.478 4.083 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)O)C=N1 169727756 AUCCBCYSBIFYIE-IECUYZFFSA-N 469.921 4.338 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3cc(F)cc(F)c3)cc2[nH]1 225945301 HTYMDARZTPCNHJ-ZJWNCGCPSA-N 478.455 4.430 0 1 JIAF C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(CO)(CO)CC(=O)[C@]3(C)CC[C@]21C 238744446 ZJZSSUXQPBSZBH-LKTXHGEGSA-N 488.709 4.265 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NC(C)=O)CC4)nc3cc2Cl)CC1 253666855 PIINFVJVFRCBPD-CIEDQVTBSA-N 450.052 4.288 0 1 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)cc1 299882383 PQJCKEHXUAJQKY-DSNGMDLFSA-N 490.600 4.227 0 1 JIAF C[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587349294 YOGPYNYWCGNJST-GKVKVMPISA-N 455.482 4.433 0 1 JIAF COCCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587496487 HNSKCMAOBFTDJG-HSZRJFAPSA-N 456.336 4.182 0 1 JIAF CC(C)(C)OC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587585116 BGLXLNJKUVZSAI-JTTANEKDSA-N 497.544 4.444 0 1 JIAF CCOC(C)(OCC)C(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587668028 YSHNTVJWVJEVPJ-UHFFFAOYSA-N 453.539 4.045 0 1 JIAF CC[C@]1(c2ccc(OCC(=O)O)c(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587790240 DWZNDLRELIQPDF-LAJNKCICSA-N 452.320 4.248 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811149 VNZCETUDJOPOQD-MCMMXHMISA-N 464.331 4.162 0 1 JIAF CC(=O)Nc1sc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C(=O)O 587847428 XUJRBNANHFSBDP-RLBGWGEZSA-N 455.349 4.412 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(NS(=O)(=O)c2cccc(N)c2)cc1 587871940 FPDMOFFBLBIHFN-UHFFFAOYSA-N 480.521 4.159 0 1 JIAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H]([C@H]2CCN(C(=O)OCc3ccccc3)C2)N1 962699237 HVRFCBZQPCJIJD-PNHOKKKMSA-N 466.431 4.143 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cccn1[C@@H](Cc1ccccc1)C(=O)O 963148020 OXIZIHMDWXSYDE-XUVXKRRUSA-N 497.573 4.149 0 1 JIAF CN1CCc2c(Br)cccc2[C@]12C=C(C(=O)O)OC=C2OCc1ccccc1F 963289062 IRQURWKJCZAGGX-QFIPXVFZSA-N 460.299 4.328 0 1 JIAF CC(C)OC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21 1772596867 QEKBZXUBRBSQAQ-WRALFONMSA-N 496.479 4.017 0 1 JIAF COc1ccccc1CCc1nc2cc(-c3c(C)noc3C)ccc2n1CCN1CCOCC1 1772598790 CXBBGOPKIOGUCX-UHFFFAOYSA-N 460.578 4.434 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1C 1772600526 IQUCLSRZQGKKCC-UHFFFAOYSA-N 476.459 4.063 0 1 JIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@@H](C)C(=O)NCC(F)(F)F)cc3)C2)c1F 1772611854 OCEDRUYNGMTYNB-CRAIPNDOSA-N 468.495 4.482 0 1 JIAF C=CC(=O)Oc1ccccc1Nc1nc(Nc2cccc(N3CCN(C(C)=O)CC3)c2)ncc1Cl 1772621160 MENPTCWEPFMOHL-UHFFFAOYSA-N 492.967 4.377 0 1 JIAF CCCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857593729 HYOBCEUGNHLHLZ-BHIFYINESA-N 463.621 4.352 0 1 JIAF CCN(CC)CCCN=c1[nH]c(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc12 1857612219 YYNNUVZDBMZKPR-BUHFOSPRSA-N 450.583 4.392 0 1 JIAF N[C@H]1CC[C@H](N=c2nc3c(ncn3[C@@H]3CCCCO3)c(Nc3ccc(Br)cc3)[nH]2)CC1 1857753811 FPWZPHRMJWCVIL-SZMVWBNQSA-N 486.418 4.135 0 1 JIAF COc1ccc(OCCN2CCC(C(=O)N[C@@H](c3ccccn3)c3ccccc3OC)CC2)cc1 61905621 GPQAVRQDWHJGHB-HHHXNRCGSA-N 475.589 4.095 0 3 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61927109 DYPOOWPFDXBBEY-FQEVSTJZSA-N 489.808 4.076 0 3 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95661146 DGGJSEMSEUAJQA-RRQZXNHTSA-N 485.600 4.180 0 3 JIAF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1O 2008213 CYMVGKIEVSAGJV-UHFFFAOYSA-N 455.945 4.382 0 1 JIAF Fc1ccc(N2CCN(Cc3ccc4c(c3)CN(Cc3cccn3-c3ncccn3)CCO4)CC2)cc1 12031108 QCOQWJOKCNZEHS-UHFFFAOYSA-N 498.606 4.123 0 1 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2c(Cl)cccc2Cl)[C@H]1C5 13643642 WOAFLDTXSHAUKV-QLBRKBSLSA-N 460.357 4.277 0 1 JIAF CN1CCc2nc(C(=O)N[C@@H]3CCCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 28948629 KEOAGFMSNBEWDM-QZTJIDSGSA-N 486.041 4.127 0 1 JIAF CC(=O)O[C@]12CCC(C(=O)OCc3ccco3)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966595 OVHYDLMQNZHEKK-KZUKXGLASA-N 498.528 4.034 0 1 JIAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccccc2)nc2sc(C)c(C)n12 29131859 MGWNAKBSMIQEEJ-UHFFFAOYSA-N 451.548 4.260 0 1 JIAF O=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CC2)C(=O)O)cc1)c1ccnc2ccccc12 29406853 SLYXNRLNJCKVAA-VWLOTQADSA-N 479.536 4.331 0 1 JIAF CC(C)c1ccccc1S[C@@H]1C(=O)C[C@](CCC(=O)N2CCOCC2)(c2ccccc2)OC1=O 36140281 NHGXALTUFVOKHH-XNMGPUDCSA-N 481.614 4.321 0 1 JIAF COc1cc(-n2nnc3ccc(Oc4ccccc4)cc3c2=O)ccc1OCCN1CCCC1 40567861 LAMKTMOVTMMZSL-UHFFFAOYSA-N 458.518 4.056 0 1 JIAF Cn1nccc1C(=O)NCCNCc1cccc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1 45190109 ZOJGSCKICDTGAK-UHFFFAOYSA-N 456.575 4.212 0 1 JIAF O=C(Nc1ccc(C2CCCCC2)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1 49089014 HENMDFWHGLFMNF-UHFFFAOYSA-N 450.583 4.440 0 1 JIAF C[C@@H]1CC(=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@@H](OC(=O)c3ccoc3)C[C@@H]3C[C@]12OC3(C)C 49808487 BFQFVXPTFYVLFJ-OUBULAPXSA-N 456.491 4.196 0 1 JIAF COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12 53045148 COCBRLNWXSGWJZ-UHFFFAOYSA-N 468.395 4.163 0 1 JIAF CN(C)C(=O)C[S@@](=O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 66077345 JZOQXIFAZOEDKC-QHCPKHFHSA-N 459.203 4.138 0 1 JIAF N=C(N)NC(=N)Nc1ccc(SCc2cc(Br)cc(Br)c2)cc1 71333901 DMHMMUHLNLXNBZ-UHFFFAOYSA-N 457.195 4.334 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1 73142273 MYHHDENZOVCZAX-GOSISDBHSA-N 454.596 4.454 0 1 JIAF CCCCOC(=O)COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081627 HZJJSFFSVCYWTK-OAQYLSRUSA-N 464.518 4.234 0 1 JIAF COc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC 84603829 NRWKOPKPCJMFGI-UHFFFAOYSA-N 459.498 4.362 0 1 JIAF CN(C)C(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(Cl)sc12 84731597 ODQBPQNUZBDNND-GOSISDBHSA-N 451.007 4.352 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(=O)[C@@H]1C[C@@H]1C)CC2 95552537 FWXOYHPPZHHYBQ-FDQGKXFDSA-N 455.576 4.221 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95691555 MRCAHRJZOZLPQK-DFIYOIEZSA-N 488.673 4.214 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@H]23)cc1 95877194 TYDVUMQVQAFQQR-MPFGFTFXSA-N 490.669 4.417 0 1 JIAF C[C@@]1(C(=O)Cc2ncc(Cl)s2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177856 AVQAGNWLLTVALK-QFIPXVFZSA-N 483.001 4.354 0 1 JIAF O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1ccc2c(c1)OCO2 101132121 ZIIYCNPQTIYWFF-MEMLXQNLSA-N 498.645 4.426 0 1 JIAF C/C=C(\C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 119260966 DXUFRIYNOOTWEO-KSHIKNJZSA-N 476.698 4.116 0 1 JIAF in-man CC(C)NC(=O)c1nc(Nc2ccccc2Cl)nc(Nc2cc(C3CC3)n[nH]2)c1[N+](=O)[O-] 147456393 WIZLWSYTYZKJPA-UHFFFAOYSA-N 456.894 4.264 0 1 JIAF CC[C@H](C)NC(=O)[C@@H]1CS[C@@H](c2cccc(F)c2)N1C(=O)c1cc(OC)c(OC)c(OC)c1 169303771 QKMIKDMANNWRNY-AXMJJZENSA-N 476.570 4.023 0 1 JIAF O=C(O)CCc1ccccc1C[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NC2CCCCC2)co1 169304450 JIIFXFMPPVBISA-VDEHWKIFSA-N 452.551 4.258 0 1 JIAF Cc1ccc(-c2cn(CC[C@@]3(O)NC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1 169328385 YHJUNLNOUCVMRR-LJAQVGFWSA-N 496.567 4.107 0 1 JIAF CCOc1ccccc1C(=O)Nc1ccncc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1 199854087 LWIJLQNVGBWKFD-UHFFFAOYSA-N 493.463 4.278 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](Oc5cccc(F)c5)(C(N)=O)C4)cc23)ccn1 200809790 MIQDWDKHYXIQQE-HRFSGMKKSA-N 487.535 4.048 0 1 JIAF NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2NC(=O)OCc2ccccc2)nc1Nc1cccc2cc[nH]c12 299859510 IAZZGPRNLWYJBE-RTWAWAEBSA-N 499.575 4.450 0 1 JIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1OC 299882437 PTDNBHHXDZDTDR-QKYXUNIQSA-N 481.774 4.090 0 1 JIAF CC1CCC(NS(=O)(=O)Cc2nc3c(Br)ccc(Br)c3[nH]2)CC1 586953357 SPBQPHGJGSMIOP-UHFFFAOYSA-N 465.211 4.086 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc5c(cc4[nH]3)OCCCO5)ccc2s1 587033215 HIKMQHNQVSCRAV-UHFFFAOYSA-N 481.530 4.271 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4CCN(c5nccnc5Cl)CC4)[nH]c3c2)cc1 587084401 AEVWHDDXJYQCRB-UHFFFAOYSA-N 498.996 4.200 0 1 JIAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(F)c1 587146041 WVEWMZKWLOXOLX-UHFFFAOYSA-N 495.532 4.064 0 1 JIAF C[C@]1(c2ccc(NC(=O)/C=C/C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337424 PFGSQVRIFWVJGI-QGLXLGCQSA-N 461.445 4.385 0 1 JIAF COC(=O)[C@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338931 PARAYLNDAISDJH-BQQUOAEZSA-N 485.508 4.202 0 1 JIAF CC[C@@H]1[C@@H](C(=O)OC)[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587517062 GMBPLBRGGUSBDK-DYRZZGSRSA-N 457.567 4.478 0 1 JIAF COC1(OC)CCC2=C(C[C@@H](C)[C@@H]3[C@@H]2CC[C@]2(C)c4nc5nc(O)nc(O)c5cc4C[C@@H]32)C1 587561692 VDXXIYDKJKCLHG-UWBHIVAPSA-N 451.567 4.402 0 1 JIAF COc1cc(OC)c2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(C(=O)O)[nH]c2c1 587589678 PLAJYIOPTDZGGH-HYBUGGRVSA-N 461.426 4.292 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(N)ccc(N)c12 587749046 ZZBWRJDGJIWODB-BGJPBQGDSA-N 452.327 4.123 0 1 JIAF COc1cccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587789446 DFXOVIKEHTXNQZ-AMXDTQDGSA-N 459.315 4.449 0 1 JIAF CC(=O)CC[C@]1(c2ccc(S(C)(=O)=O)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587847532 GKCQJZZRNYWTKW-YEJXKQKISA-N 468.388 4.139 0 1 JIAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587853387 QOJIDZYMCCZKEO-LAJNKCICSA-N 461.404 4.803 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)N2CCCC2)cn1 587859469 JKYOYNZYJHMBHM-UHFFFAOYSA-N 467.378 4.424 0 1 JIAF CC(C)CN1C(=O)C2(CCN(C(=O)COc3ccc(F)cc3)CC2)C[C@@H]1Cc1cccc(F)c1 618016794 BKPGMTCUMKMRQO-QHCPKHFHSA-N 470.560 4.452 0 1 JIAF O=C(O)c1ccc2c(c1)C(=O)[C@H](c1ccccc1)[C@]21N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966428 MJRHJYYTSILGDC-HHJKRLRDSA-N 483.854 4.139 0 1 JIAF CCOC(=O)[C@]1(F)CCCC[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963450388 TZQPAKCECNQUNH-KWTBFXGESA-N 478.520 4.360 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@H]3c3cnc([C@H](C)O)s3)nc(Cl)nc21 963929010 QYSWLZQPTSZMNH-KPZWWZAWSA-N 470.986 4.428 0 1 JIAF Cc1cccnc1NC(=O)CNC(=O)[C@@H](C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1 1857635086 VAZCDQZLZBPBPV-HNNXBMFYSA-N 457.456 4.406 0 1 JIAF Cc1ccc(N[C@@H]2CCN([C@@H]3C(F)=Cc4c5n(cc(C(=O)O)c4=O)-c4ccccc4O[C@@H]53)C2)cc1 1911586265 JRVBFWOYCLPNRL-OQRIRGNISA-N 473.504 4.157 0 1 JIAF COc1cc(C=C2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(=O)c2ccc(O)cc2)ccc1O 2356421565 NYOJCGUMMQIVQV-HFZDXXHNSA-N 478.497 4.449 0 1 JIAF CC1=C[C@H](CN2CCN(c3cnccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 2356435575 HGTDLLIVIZPEJA-BHDDXSALSA-N 452.647 4.376 0 1 JIAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)CCCCO)O3)O1 2356489285 RATUIXLLNKEXBB-ATIYNZHBSA-N 460.567 4.181 0 1 JIAF C[C@H](CCC(=O)Nc1nccs1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356753611 MJGLMLTYXSOSDA-LIBDUMSJSA-N 490.710 4.459 0 1 JIAF O=C(Nc1ccc(F)cc1)[C@@H](c1ccncc1)N1CCN(c2cccc(C(F)(F)F)n2)CC1 95564826 CZTUGKLJGOJAFJ-OAQYLSRUSA-N 459.447 4.137 0 3 JIAF CCCCN1C[C@@H](COCc2ccccc2)Oc2cccc(N3CCCCC3)c2S1(=O)=O 96021359 UMDBWSBVYHYZSG-QFIPXVFZSA-N 458.624 4.446 0 3 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 199358946 ZZHIEAAAUAIEMG-GOSISDBHSA-N 470.772 4.338 0 3 JIAF COc1ccc(CCN(C)c2ccc3[nH]c(=O)c(CSCc4ccccc4)nc3n2)cc1OC 766899 YBQBQOMGLFOACF-UHFFFAOYSA-N 476.602 4.448 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(C)=O)CC(C)(C)O2 770647 TVFJCTUGBJYNSJ-NFBKMPQASA-N 456.558 4.020 0 1 JIAF CCCCOCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2112402 DVOFYGNRCKOPMG-MUUNZHRXSA-N 488.588 4.345 0 1 JIAF biogenic CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(I)cc3)cc12 13607572 AEMDBHPCLNORNP-QGZVFWFLSA-N 495.386 4.210 0 1 JIAF CCOC(=O)[C@@H](c1cccnc1C)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13833160 MVMBBKRFSZGQCC-MUUNZHRXSA-N 471.601 4.361 0 1 JIAF Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccc(NS(C)(=O)=O)cc4)cc3)c2)o1 29131252 CFEHGVYGSPBBGT-UHFFFAOYSA-N 476.558 4.322 0 1 JIAF C[C@H]1CC=C2C(CO)(CO)CCC[C@]2(C)[C@@H]1CC[C@@H](CCO)COC(=O)/C=C/c1ccc(O)cc1 34210436 WKYXCYBYTMQMJO-JPDOGKNZSA-N 486.649 4.471 0 1 JIAF C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCCCCc3ccccc3)cc2)c[nH]1 40394965 MJFHVHNIHASYLI-QHCPKHFHSA-N 459.483 4.152 0 1 JIAF COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1N1C[C@H](C)O[C@H](C)C1 45259700 ZQFGBSVVECFWRT-BETUJISGSA-N 467.517 4.061 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1nc3ccccc3[nH]1)C2 72122934 JPQZUJGQGYTZPT-VWVPQACVSA-N 453.955 4.174 0 1 JIAF CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc2ccccc2c1 72136184 HJGQUCXSRDLOEG-AREMUKBSSA-N 470.617 4.023 0 1 JIAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCCCOC(C)C)c2cc1OC 82128918 BOLYRQJDESCLRZ-LJQANCHMSA-N 474.602 4.185 0 1 JIAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCCCCc3ccccc3)c2cc1OC 82128951 INAWSFPRURJCJI-UHFFFAOYSA-N 499.619 4.198 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144343 MYOQMPMXACMIDO-UHFFFAOYSA-N 454.571 4.032 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3ccccc3OC)cs2)CC1 82197844 PVROQBQUMIYQPG-SFHVURJKSA-N 492.667 4.089 0 1 JIAF CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)ccc1OC 82212107 MYTMGFYYROICLG-DHIUTWEWSA-N 498.620 4.226 0 1 JIAF C[C@@]1(CC2CCCCC2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O 85593551 WIYQHFQDZUFOAT-HYZYYIOASA-N 482.529 4.016 0 1 JIAF biogenic,in-vitro COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN2CCOC[C@@H]2CO1 88367974 ZJFHLSCSEWIASA-CVEARBPZSA-N 491.375 4.167 0 1 JIAF Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1 95575318 MHUVSJCDOKWREY-OITUCODZSA-N 453.048 4.380 0 1 JIAF Cc1cn([C@H]2CCCN(Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O 95576357 OVDFDRSJZJQKLN-IBGZPJMESA-N 459.468 4.493 0 1 JIAF in-vitro CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95691640 UTSKQZKBDSTIJA-YGKZAACZSA-N 489.016 4.420 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95868100 MRCAHRJZOZLPQK-WZOHSFFVSA-N 488.673 4.214 0 1 JIAF CCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)[C@H]1CCOC1 96172533 BEKKKBHJDOWLJO-INIZCTEOSA-N 461.584 4.240 0 1 JIAF O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1 96909817 LMZJNRDTUYNHJX-NRFANRHFSA-N 456.521 4.420 0 1 JIAF C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O 140178801 HIRGJKYVLHTQTI-FICUWCCVSA-N 456.468 4.015 0 1 JIAF N=C(N)c1ccc(Oc2cc(NC(=O)[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1 141541170 ZYKFIVCTYFMUFH-KDURUIRLSA-N 486.576 4.295 0 1 JIAF O=C(c1ccccc1Br)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1 144491248 CXZATIXFCPGPDK-UHFFFAOYSA-N 452.356 4.461 0 1 JIAF CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OCc1cccn1-2 144885412 KUTJKNSCJLFSLI-ALCCZGGFSA-N 499.564 4.363 0 1 JIAF COc1ncccc1-c1csc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12 146432029 MFDJXAAYHQIIJB-UHFFFAOYSA-N 453.612 4.091 0 1 JIAF Nc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1Cl 169704638 BXQBLTBTNAQTAS-UHFFFAOYSA-N 461.835 4.378 0 1 JIAF COC(C)(C)CCOC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O 218029282 CTINIFYECMKCQN-GOSISDBHSA-N 468.959 4.159 0 1 JIAF C/C=C(/C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 255208543 DXUFRIYNOOTWEO-SVPPSIEZSA-N 476.698 4.116 0 1 JIAF COc1ccc2c(c1)[C@@]1(C(=O)N2Cc2ccccc2)C2=C(COC2=O)Nc2[nH]nc(-c3ccccc3)c21 299863111 KQXNOLFOEGSOOT-GDLZYMKVSA-N 490.519 4.155 0 1 JIAF COc1nccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587205201 ZKTPZJRTOBZEBI-HXUWFJFHSA-N 460.490 4.068 0 1 JIAF COC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353986 SLPNAUQQYPLWIB-IGKIAQTJSA-N 496.487 4.375 0 1 JIAF COC(=O)[C@@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OCc1ccccc1 587517450 NGWDQIDQWNVXDS-CUNXSJBXSA-N 463.530 4.244 0 1 JIAF O=C1C[C@@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CN1c1ccc(F)cc1 587655334 CHANAMXUKYHQTD-OAHLLOKOSA-N 463.415 4.174 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cnn(C)c3N)c(=O)c3ccccc23)c(O)c1 587663554 KUTYBOKKWSLVMN-UHFFFAOYSA-N 488.592 4.180 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)C(=O)N3CCCC3)c(=O)c3ccccc23)c(O)c1 587664156 XHKSTPSHNAEHSZ-UHFFFAOYSA-N 490.604 4.438 0 1 JIAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCOC(C)=O 587796506 TYRJALZCTGVUEY-LAJNKCICSA-N 452.320 4.162 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)N1 587841009 ORTGMECPAHEFJV-QPFGOUBPSA-N 482.202 4.340 0 1 JIAF COc1cc2nc(NCCC3CCOCC3)nc(Nc3cnc(OC)c(C)c3)c2cc1OC 653869562 TVMDSRJISKPBJX-UHFFFAOYSA-N 453.543 4.331 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(C(=O)N2C)c2ccsc2CCN1Cc1cccn1C 962397635 KHELFJWEKDDQNS-JOCHJYFZSA-N 456.409 4.436 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@](C)(c1nn(C)c3ccccc13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628527 HIIJLGVWDKJSBH-LVXARBLLSA-N 463.534 4.286 0 1 JIAF COc1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1OCc1ccccn1 962660251 GGTWXIHLDPHPPR-LBNVMWSVSA-N 469.541 4.405 0 1 JIAF O=C1[C@@H](c2ccc(O)cc2O)Oc2ccc(O)cc2[C@@]12c1ccsc1CCN2Cc1cccnc1 963007858 KCJGXMUTEPKODN-VPUSJEBWSA-N 486.549 4.265 0 1 JIAF NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1 1772569665 VMVVFZRSSKDHBL-GRGXKFILSA-N 459.594 4.491 0 1 JIAF CC(C)C[C@@H]1c2c(cc(O)c(C=O)c2O)O[C@@H](c2c(O)c(C=O)c(O)c(C=O)c2O)[C@H]1C(C)C 2356687934 GNIIWHFULAGMSB-KOAUBWIUSA-N 472.490 4.188 0 1 JIAF COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C 199747317 NSXFCAPCNKVDFY-UCKBODCLSA-N 498.664 4.464 0 3 JIAF O=C(O)c1cccc(Cc2c(C(=O)O)n(Cc3cc4c(cc3Cl)OCO4)c3ccccc3c2=O)c1 1486337 SRWJFFBGQMWYPK-UHFFFAOYSA-N 491.883 4.419 0 1 JIAF CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F 13740053 UAUCQXCTBXUMAS-UHFFFAOYSA-N 451.518 4.476 0 1 JIAF Cc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1C 25969179 HSMFYEJVQNFBSX-VPUSJEBWSA-N 455.602 4.070 0 1 JIAF COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(=O)[C@H]2Sc2ccccc2)cc1 26145467 NIFXWGVZTBUVKL-NZQKXSOJSA-N 470.591 4.051 0 1 JIAF Cc1ccc(Cl)c(O[C@H](C(C)C)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28333021 BOWNRQWYUOTCCD-LADGPHEKSA-N 458.002 4.393 0 1 JIAF Nc1cc(NC[C@H]2CCCN2Cc2c(Cl)cccc2Cl)nc2nc(-c3ccco3)nn12 28383667 BHROYYXQCPDHFX-CYBMUJFWSA-N 458.353 4.350 0 1 JIAF Cc1c(C(=O)NCc2ccc(Br)cc2)[n+](=O)c2cc(Cl)c(Cl)cc2n1O 64415803 LPDBYQHOKXYXLY-UHFFFAOYSA-O 458.119 4.101 0 1 JIAF COc1ccc(-n2c(S)nnc2-c2cn(C3CC3)c3c(OC)c(F)c(F)cc3c2=O)cc1 64559233 UAHJSGCNZXPDJF-UHFFFAOYSA-N 456.474 4.168 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc2ncc(C3=CCCCC3)cc2C1=O 95726263 BZIXEIAABSMXIA-WYEJZRMESA-N 495.595 4.170 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95875288 PCAKQQXPEFUFIK-JIMJEQGWSA-N 478.543 4.483 0 1 JIAF COCCCN(CC1CC1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 96172558 FDMSORJFUSBVDP-UHFFFAOYSA-N 475.611 4.488 0 1 JIAF COC(=O)c1cccc(-n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)n3C)nn2)c1 103258534 OFQBMPPLHPLFKO-UHFFFAOYSA-N 454.465 4.323 0 1 JIAF CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 113768736 KEOXYNOFRLIAAM-LJQANCHMSA-N 452.518 4.055 0 1 JIAF CC(C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1)C(=O)O 145524692 LAESNSGCGYEIST-QUCCMNQESA-N 453.520 4.236 0 1 JIAF CCC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)nc1 146051633 SMYBSVHLJBLRKV-MAUKXSAKSA-N 478.515 4.328 0 1 JIAF CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(-c2ccc(C)cc2)nn1)C(F)(F)F 169309322 ZRRVNQZMOOTXGG-JOCHJYFZSA-N 459.424 4.390 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3CCC(N)=O)cc2)o1 169696546 GVNLZMCARKJTTK-LOSJGSFVSA-N 472.541 4.171 0 1 JIAF O=C(Nc1ccncc1-c1ccccc1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724931 FJHVGWXGSGTDAW-OFNKIYASSA-N 467.529 4.194 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)NCc1ccccc1 206861449 DGEGYHAWWXWMNE-FQEVSTJZSA-N 457.939 4.117 0 1 JIAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCCOc3ccccc3Cl)ccc1-2 209692523 VAVUTMLKXBXMPY-LJQANCHMSA-N 468.937 4.135 0 1 JIAF O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCC(C(=O)NCCc2ccncc2)CC1 299856915 KWSNZEDRBRHYRQ-UHFFFAOYSA-N 475.976 4.177 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Br)ncc3[nH]2)C[C@H]2CCCC[C@@H]21 586962500 XHJXFONQTXFZSE-BVGQSLNGSA-N 461.385 4.415 0 1 JIAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4c(Br)cnc(Cl)c4[nH]3)n2)cc1 587111369 FHHOTITXYNCYGW-UHFFFAOYSA-N 458.629 4.094 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](C)N4)nc2c1 587124508 AYMMQOWVSCBIKH-JVXZTZIISA-N 458.238 4.283 0 1 JIAF O=C(NC1(c2nc3cncnc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237889 QAWDSVNTSLTROL-UHFFFAOYSA-N 497.555 4.404 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1O 587536804 WRHDDEZRMOEIRB-SVBPBHIXSA-N 474.465 4.108 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(F)ccc(Br)c12 587570224 NOOSKCBQIGTDGK-KKSFZXQISA-N 456.223 4.103 0 1 JIAF Nc1ccc(O)c2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577314 KBHUKVCKQUMSCN-WNCULLNHSA-N 451.434 4.130 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)c1OC 587596193 VEXQIVONRXOAQC-HFZDXXHNSA-N 480.469 4.140 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599265 WSVNKJJQBFJDMF-WIOPSUGQSA-N 450.443 4.347 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nncc(-c4ccc(OC)cc4)n3)c(=O)c3ccccc23)c(O)c1 587664726 HLOBEJSSSHASLX-UHFFFAOYSA-N 494.555 4.465 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1cccc(Br)c1 587866566 GIYPDBIRTLMJHI-UHFFFAOYSA-N 456.218 4.454 0 1 JIAF CC(C)S(=O)(=O)c1cccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)c1 653671278 MANVBJSHDFNRGD-GOSISDBHSA-N 494.646 4.453 0 1 JIAF CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc3ncccc23)CC1 653780776 NPOLKMCQMGALNF-UHFFFAOYSA-N 453.608 4.180 0 1 JIAF COc1ccc2c(c1)[C@](CN1C(=O)CCC1=O)(c1cc(C)n(Cc3ccccc3)c1C)N[C@H]1CC[C@@H]21 962991002 CTCNBZDERHAZDH-LFERIPGTSA-N 483.612 4.404 0 1 JIAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1c(N2CCC3(CC2)OCCO3)nc2c(C)cccn2c1=O 963227437 JKGATVCIRMFIAC-SQJMNOBHSA-N 488.632 4.092 0 1 JIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CCCNC5)CC4)cc3)sc2n1 1857605234 ZJRQDCSKGNNTNV-UHFFFAOYSA-N 463.651 4.129 0 1 JIAF CN(C)C/C=C/C(=O)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@H]1CCOC1 1857655347 WRUDTZAASVCWAT-CWDCEQMOSA-N 485.947 4.390 0 1 JIAF CC(F)(F)c1nc(-c2nc(=N[C@@H]3CCC(F)(F)C3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)cs1 1857768906 OMZLJEXLAIMEOS-NXEZZACHSA-N 466.455 4.150 0 1 JIAF Cc1cc(C(=O)CCCCC[C@H](NC(=O)C2CN(C)C2)c2ncc(-c3ccccc3F)[nH]2)no1 1911574308 NWSMVLJLEXXRHR-FQEVSTJZSA-N 467.545 4.065 0 1 JIAF Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3ccc(C(C)C)cc3)cc2oc1=O 1911582718 RHKXWWKIJOJNMM-UHFFFAOYSA-N 488.540 4.101 0 1 JIAF CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O 36386512 UMXHBDCPIXBNJL-TZKYFUQOSA-N 496.991 4.089 0 3 JIAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 72137874 LGMRWBKNCUTCRJ-FQEVSTJZSA-N 481.662 4.463 0 3 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC 4080247 BGEDQRMELZEDPE-GGAORHGYSA-N 495.963 4.356 0 1 JIAF Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 11975011 MDDMFZUDCGQHLX-IBGZPJMESA-N 462.575 4.263 0 1 JIAF CNC(=O)CN1CCC(C(C)(C)O)=C(c2c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc2O)C1 13455753 BRBLCPVLTMTIQM-GOSISDBHSA-N 484.612 4.340 0 1 JIAF Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12 13641557 NTQUCCVMCHSPRQ-UHFFFAOYSA-N 483.414 4.131 0 1 JIAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@H]([C@H](OC(C)=O)C(C)(C)OC(C)=O)CO2 14677107 IOELSRBWPWTRTK-NSYGIPOTSA-N 466.486 4.218 0 1 JIAF biogenic CCCCOCCCN1CC(=O)N2[C@@H](c3ccccc3OCC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15954508 RMECGAJLQSXPKZ-YWEHKCAJSA-N 489.616 4.458 0 1 JIAF biogenic COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1OC 16043002 FWMJRHTXZIXOPB-QDPGVEIFSA-N 481.552 4.070 0 1 JIAF biogenic COc1ccc([C@@H](C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)C2CCCCC2)cc1 28818721 QUCLWXUEZXWIRA-MHZLTWQESA-N 463.622 4.494 0 1 JIAF COCCCNC(=O)[C@H](C)Sc1nnc2c3cc(C)ccc3n(Cc3ccccc3F)c2n1 35702536 DTJAONWDUAMDPM-INIZCTEOSA-N 467.570 4.109 0 1 JIAF Cc1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1 43525469 BQHXAWQXHJLDMA-GPXOXTDOSA-N 457.622 4.069 0 1 JIAF biogenic C[C@@H]1C(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C(=O)[C@@H]1C 58497874 VVAKFMYPSHJCMB-XJUOHMSHSA-N 462.590 4.334 0 1 JIAF O=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 64559043 ZKGDESAMNCMCJH-QPJJXVBHSA-N 475.898 4.360 0 1 JIAF O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)[C@@H]1CCCOC1)Nc1cc(F)cc(F)c1 72140819 ZORVLIUUFPSGQD-JOCHJYFZSA-N 451.473 4.287 0 1 JIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccn1)N(CCCN)C(=O)c1ccc(C)cc1 72142327 WKOKWBNKOMFALB-QFIPXVFZSA-N 475.618 4.152 0 1 JIAF CCOCCn1cccc1[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84603334 RBXKJGOLBVSGDR-QFIPXVFZSA-N 482.524 4.148 0 1 JIAF Cc1c(Oc2ccc(C(=O)N(C)C)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C 95597750 VARCYYDABPMLBA-UHFFFAOYSA-N 497.571 4.147 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1cccnc1 95678923 JEKWQBVWBTUQQJ-DQCZWYHMSA-N 473.617 4.239 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1F 95735518 UPQGSBDKNNCSHF-CEYNDMKZSA-N 467.585 4.140 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccn1)CC31CCN(Cc2ccccn2)CC1 95865422 ZVJGHRKPNKOHTJ-MHZLTWQESA-N 497.643 4.060 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)Cc2ccccc2OC)C1 104551758 KUPUKYZPDIXENP-KKQCDPINSA-N 470.654 4.451 0 1 JIAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(CN6CCC[C@H](F)C6)ccc5[nH]4)c3N)ccc2[nH]1 149961112 SPXNVPJERGMJSD-SFHVURJKSA-N 471.540 4.285 0 1 JIAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1OCCO 169695901 YSFKDHXDCZEENM-RPBOFIJWSA-N 461.514 4.206 0 1 JIAF Cc1ccn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1 218623334 DHKPZDWVBJIRBP-ZJSXRUAMSA-N 473.621 4.447 0 1 JIAF C[C@@]1(c2cc(NC(=O)c3ccc(Br)cn3)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1 223529713 LYGNDZWTGVVFRF-GUYCJALGSA-N 493.230 4.256 0 1 JIAF CC(=O)O[C@@H]1CC(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](O)[C@@]2(O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C 238733120 MDYKLCGYAGWJNL-UCOYIGIGSA-N 498.616 4.029 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 299874682 BULWJHSPBMXHHX-YEOGNCHCSA-N 498.664 4.261 0 1 JIAF Cc1cn(-c2ccc(-c3cn([C@@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1 473128446 BQUQVJAHQWKROE-HXUWFJFHSA-N 485.445 4.056 0 1 JIAF CN(Cc1nc2c(Br)ccc(Br)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170199 OOMGDXZTHBECEE-UHFFFAOYSA-N 477.153 4.048 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587217390 CENDYHJUUUMODV-WIYYLYMNSA-N 467.526 4.376 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3 587461312 MEKNNEUOJODUSI-IVZQSRNASA-N 463.408 4.057 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12[C@H]1C[C@H]2CN(C(=O)OCc2ccccc2)C1 587598154 WQKBPYQPVPSNQG-YDHSSHFGSA-N 457.482 4.381 0 1 JIAF CS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(Br)c1 587660468 GCMZCCCGZPWTSZ-UHFFFAOYSA-N 473.323 4.358 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(C(=O)O)n(C)c2)(c2ccccc2C(=O)O)N1 587756508 RSJKEOBFBNIYSV-DAOPMYJZSA-N 487.325 4.149 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(Cl)s2)N[C@H](C)Cc2cc(Br)c(F)cc21 587846845 IOLUPZURLLQTBS-LZVRBXCZSA-N 460.752 4.479 0 1 JIAF CCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1 621429365 QDAZOBPIKFGEPS-QUQGIUDOSA-N 474.667 4.468 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3CN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)n1C 653726601 VYCBASLVLXPETI-MAUKXSAKSA-N 478.544 4.100 0 1 JIAF COc1ccc(/C=C/C(=O)NCCCCCCNC(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1 653745159 UUCOBZSVFRGUMS-JOBJLJCHSA-N 496.604 4.240 0 1 JIAF COc1ccc([C@@]2(c3ccc(N)cc3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1OC 962632768 JEUAYAYAXYDMSZ-HYBUGGRVSA-N 488.462 4.075 0 1 JIAF COc1cccc([C@]2(CCCCCCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1OC 963017145 BMBANOWDVFTIGO-DNOBIOAJSA-N 466.578 4.426 0 1 JIAF COc1cccc2cc3c(nc12)[C@](c1cccc(CN2CCN(C)CC2)c1)(C1CCC1)NCC3 963044879 FEVBAWGHDBFQNQ-GDLZYMKVSA-N 456.634 4.180 0 1 JIAF CCOC(=O)C[C@]1(c2cc(F)ccc2Br)NCCc2cnc3c(OC)cccc3c21 963054391 IKMVYOSHJGMDMA-HSZRJFAPSA-N 473.342 4.488 0 1 JIAF CCOC(=O)[C@@H]1CC[C@]2(C[C@H]1C)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N 963155346 GDSDRIGHIPUYAL-AJKIVAFUSA-N 466.578 4.179 0 1 JIAF COC[C@@]1(C2CCOCC2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963915490 NQBHJBPNVGWXIL-XMMPIXPASA-N 471.989 4.097 0 1 JIAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(C(C)(C)C)cc2)C1 1772585782 UQQNWZMPTUHTGL-MRXNPFEDSA-N 451.571 4.005 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CN)C2)cn1 1772653686 NJGKNNCAFCDRST-MRXNPFEDSA-N 471.483 4.388 0 1 JIAF COc1cc(/C=C/C(=O)NCc2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)ccc1O 1857559897 HIYLXPWANZEJCS-DHZHZOJOSA-N 463.534 4.033 0 1 JIAF CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CC(F)=CN1C(=O)c1ccccc1O 1857603989 FKZGSPCHNVNROK-UNWVZKJWSA-N 492.588 4.097 0 1 JIAF CC1=C[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356309537 QIOFGSRCMYVPPZ-ARNLJNQMSA-N 469.651 4.229 0 1 JIAF C[C@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@](C)(CO)[C@@H]1CC[C@H](O)[C@H]2CC(=O)NCc1ccccc1 2356312890 MTZSPNYAHBMZJD-HRUVHEBESA-N 494.632 4.496 0 1 JIAF O=C1[C@H]2C[C@@H](CN2C2CCOCC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356604022 NXGONNSJSRDFSK-PZJWPPBQSA-N 462.468 4.133 0 1 JIAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O1 2356780284 RHINCMOOOOWDBZ-GNLSFCRYSA-N 486.646 4.178 0 1 JIAF CCCCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC 36386460 DSZBUXGLZRSJIB-PIXQIBFHSA-N 490.666 4.201 0 3 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CCc3ccccc3)N(C(=O)c3ccco3)C2)c1 792328 JYOKKRUBILLYBB-BUUDZMLXSA-N 476.573 4.226 0 1 JIAF CCCCc1ccc(CN(C)C(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27742748 NPHMIKMCDGGZBD-UHFFFAOYSA-N 499.619 4.200 0 1 JIAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4OC)CC3)c(C(F)F)c21 27763601 PMEMZSKDEHLORU-UHFFFAOYSA-N 475.467 4.132 0 1 JIAF COc1cc(OC)cc(Oc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)n2C)c1 28564693 DBWGFAVECCYRMM-UHFFFAOYSA-N 461.478 4.201 0 1 JIAF CN1CCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 28817170 KLBORDPMVQMMRO-UHFFFAOYSA-N 484.583 4.148 0 1 JIAF Cc1ccc(Sc2ccccc2[C@]23O[C@](C)([C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]42)N(C)C3=O)cc1 31904786 YTMYXIYWLLLPAD-QOLHKJLGSA-N 484.577 4.366 0 1 JIAF CSCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 40449917 VGEUQJLFIRSAFP-YLHUGRMWSA-N 499.044 4.056 0 1 JIAF CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccnc6ccccc56)cnn4c3)cc2)CC1 40892764 BFUOPMIITSRNOV-UHFFFAOYSA-N 464.573 4.238 0 1 JIAF COc1cccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c1 49036836 XUNXKANGTHYZHU-UHFFFAOYSA-N 452.507 4.171 0 1 JIAF COc1cccc(OC[C@@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 64541202 LBELPNBKSBOXOB-NRFANRHFSA-N 490.629 4.365 0 1 JIAF CC(C)[C@@H]1N=C(C2CCCCC2)c2cc(NC(=N)N)ccc2N(Cc2ccc(NC(=N)N)cc2)C1=O 66079171 IWPFBLINTGLUMY-QHCPKHFHSA-N 488.640 4.238 0 1 JIAF O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccccc3s2)=C1Cc1cc2ccccc2s1 72105151 VMBRHYUYQSLVDS-RZTXVSJASA-N 482.579 4.071 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCN(C)C)C3)co2)cc1 82069581 NTRCBBMDZBNTPW-OAQYLSRUSA-N 471.598 4.258 0 1 JIAF O=C(OCCC1CCCCC1)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081518 HDPRAJOAIIXBJV-IBGZPJMESA-N 454.523 4.436 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCOc1ccccc1 82211545 JDBJSBGZLRDPTE-UPVQGACJSA-N 497.661 4.179 0 1 JIAF O=C(Nc1ccccc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccccn1 95864633 UKKLMDRIFFWDSG-KWNVVKLJSA-N 496.611 4.003 0 1 JIAF Cc1c(Br)cccc1-c1nnc(CN2CCC(n3nc4ccccc4n3)CC2)o1 98085686 UYXYLLOXQKKBRY-UHFFFAOYSA-N 453.344 4.389 0 1 JIAF COc1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)ccc1-n1cnc(C)c1 103225519 DJLZNIBPIRDOBK-UHFFFAOYSA-N 458.484 4.166 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2cccn2C)C1 114100839 POBZCVGGKJUCCK-HXUWFJFHSA-N 460.018 4.347 0 1 JIAF CC1(C(=O)NC(C)(C)C(=O)Nc2nc(C(F)(F)F)c(C(=O)c3ccc(F)cc3)s2)CC1 118624470 RBNFMENBOMXIOK-UHFFFAOYSA-N 457.449 4.165 0 1 JIAF CC(C)(C(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1 143742658 RMLXLWMABKKVPC-UHFFFAOYSA-N 466.934 4.215 0 1 JIAF CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cc(OC5CCOCC5)ccn4)n3)ccc2[nH]1 144245542 HTKKBNKXPWGCBA-UHFFFAOYSA-N 458.522 4.023 0 1 JIAF O=C(CC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O)c1ccccc1O 169338950 JEMYMCJFCCPZCM-UHFFFAOYSA-N 470.433 4.421 0 1 JIAF CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C\C=C\[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 169363528 BETWJVSOUGHVOY-HLHAIAGKSA-N 452.591 4.489 0 1 JIAF CCNc1c(C(N)=O)ccc(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(C)c5)c4)ccnc32)c1CC 169703535 KOOPFXHCENENHI-UHFFFAOYSA-N 497.607 4.223 0 1 JIAF COCCn1cc(-c2ccc(-c3c4c(nn3C)C[C@@H](C)c3cnc(Nc5ccn(C)n5)nc3-4)cc2)cn1 224952032 IQLMHUMYHUUAQQ-QGZVFWFLSA-N 495.591 4.191 0 1 JIAF CCC/C=C/C[C@@H]1CC=CC=C(C)C=CC=C[C@H](O)C[C@@H](O)[C@H](O)C=CC=CC=CC(=O)N1 253798480 VMKRIAILWBEBLR-HGSBCFCSSA-N 453.623 4.378 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(C(F)(F)F)cc24)C3=O)cn1 299854682 AGHXCKLYYIUDCG-UHFFFAOYSA-N 452.436 4.170 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@@H]2c2c(F)cccc2Cl)cc1 299855260 AVFSLFVPCVAWQW-KSFYIVLOSA-N 457.914 4.101 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(F)c(F)c4[nH]3)cccc12 586944764 ZFQNOJLEXHKXLQ-SFHVURJKSA-N 487.576 4.209 0 1 JIAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586962404 REIHUJIFZMUALR-RXMQYKEDSA-N 450.240 4.155 0 1 JIAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(Br)c(O)c2[nH]1 586980004 MHAKORNIJGUQII-UHFFFAOYSA-N 456.090 4.194 0 1 JIAF CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)[C@H]2C(=O)C(=O)O 587352557 MRQFHWJXOQHCDN-BIZUWQSXSA-N 452.478 4.355 0 1 JIAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1S(=O)(=O)C(F)F 587558588 XGRLFSQCWCCJMN-CVDCTZTESA-N 476.453 4.274 0 1 JIAF CC(=O)N(C)c1cccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587570538 JETJDGZPXFCPPS-NMGVIEDESA-N 458.514 4.307 0 1 JIAF O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)n1ncc2ccc(Cl)cc2c1=O 587652008 SWLHEEDQRQPOLU-UHFFFAOYSA-N 469.810 4.467 0 1 JIAF O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660891 IVXAAYRTJSNQOD-UHFFFAOYSA-N 491.544 4.066 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4c(c3)OCO4)c(=O)c3ccccc23)c(O)c1 587665539 SBCAQDKZXHXNNT-UHFFFAOYSA-N 457.486 4.033 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3c(cc2Br)NC(=O)CO3)N1 587680436 OBJINRMYFMWGQF-AYLIAGHASA-N 484.163 4.479 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587680973 IRFKUGLSTXAAMN-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF Cc1ccc2c(c1Br)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587682996 MVMPTGCVTKFSAH-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=COc1ccc(Br)cc12 587687571 VIZUMNVDXOFHMS-HOGDKLEQSA-N 483.131 4.489 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587742179 QJIZSYSFRNZUFE-FFMJPRMJSA-N 461.375 4.375 0 1 JIAF COc1ccc(OC)c(NC(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587745153 VIRIQQFFDWJMLM-XUSGNXJCSA-N 451.336 4.384 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(n2)OCCN3C(=O)C(C)(C)C)N1 587776304 XEIZDAYRANDOEB-BUXKBTBVSA-N 462.363 4.378 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Oc3cc(OCC(=O)O)ccc32)N1 587830821 FWNWQPDLNFPYHV-AMXDTQDGSA-N 464.331 4.391 0 1 JIAF O=C(N1CCC(n2nc(-c3cccc(C(F)(F)F)c3)oc2=O)CC1)C1(c2ccccc2)CC1 653746391 FYBBVLBDSMSHDV-UHFFFAOYSA-N 457.452 4.417 0 1 JIAF CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)ccc1O2 653746705 QJMMNZCQRUNWFU-UHFFFAOYSA-N 457.523 4.492 0 1 JIAF COc1ccc2c(c1OC)[C@](C(=O)Nc1ccc(F)c(F)c1)(c1cccn1C)N(C)[C@H](C)C2 962615939 AQMXISSDWSRJRZ-BZQUYTCOSA-N 455.505 4.079 0 1 JIAF CN(Cc1cccc(Cl)c1)C(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962627009 DZCHCINEAJRLFX-KKSFZXQISA-N 470.875 4.101 0 1 JIAF CC1=C([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)[C@H](c2ccc(F)cc2)CC(=O)N1 962662970 JECUYAFNLAOUNC-NUKCWJJBSA-N 473.548 4.265 0 1 JIAF COc1ccc(OC)c([C@]2(c3ccc(C)nc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962711746 SUWSVCHWRCMLFI-ZJSXRUAMSA-N 490.453 4.456 0 1 JIAF COc1cc2c(cc1OC)[C@H]1C[C@]3(CC(=O)N1CC2)c1ccsc1CCN3Cc1cccnc1 962999427 RMWVJOMJCXJMTQ-AMGIVPHBSA-N 475.614 4.334 0 1 JIAF CN1C(=O)C[C@H]2CN[C@@](c3ccc4c(c3)CCC(=O)N4)(c3c(F)cccc3F)c3cccc1c32 963035149 ZPOKCKIIOMSIGL-RKOGDMNLSA-N 459.496 4.195 0 1 JIAF Cc1cc([C@@]2(c3ccc(Cl)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccc1Cl 963201434 GMVXMVSHKAYLTL-WATLYSKOSA-N 481.383 4.075 0 1 JIAF COc1cc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc(OC)c1OC 1772577677 JWDOAGVEAWCPHG-UHFFFAOYSA-N 477.550 4.371 0 1 JIAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Cl)c4)c(F)c3)c2)cn1 1772586690 BUCZXTYAJSWVDU-JOCHJYFZSA-N 483.906 4.126 0 1 JIAF Cn1nccc1-c1nnc(N2CC[C@@H](NC(=O)c3ccc(F)cc3C(F)(F)F)C2)c2ccccc12 1857634071 YNLVEISLCBFKPP-OAHLLOKOSA-N 484.457 4.197 0 1 JIAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3Cc2nc3ccccc3o2)cc(OC)c1OC 1911579224 NXKKCSAWPYGOIN-LDLYASANSA-N 465.550 4.169 0 1 JIAF CC(=O)O[C@@H]1C[C@@]2(C)C=CC[C@]3([C@@H]1[C@@](C)(C1CCCC1)CC[C@H]3O)[C@]2(O)CCC1=CC(=O)OC1 2356368270 NULUXOAYISTFMJ-PXJMHNNCSA-N 472.622 4.236 0 1 JIAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@H]2O)CC=C1C 2356517022 TYIXBSJXUFTELJ-DQKYWTEGSA-N 474.638 4.431 0 1 JIAF CCCCn1nnnc1[C@H](c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 95566327 XAXPXTFQKCPDPT-IBGZPJMESA-N 479.938 4.452 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCc1ccccc1N 771539 NDTKJJOQNFGXQA-AHWVRZQESA-N 459.546 4.474 0 1 JIAF COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492311 ZIJIREJILPCEPA-XMMPIXPASA-N 480.605 4.428 0 1 JIAF O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(Cc1ccccc1)C2=O)c1ccccc1 13822005 JIGJFFJVSBVHBA-UHFFFAOYSA-N 474.520 4.202 0 1 JIAF Cc1c(OCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)ccc2c1oc(=O)c1ccccc12 15955762 QJWTXPLUAJQBOU-OAQYLSRUSA-N 477.538 4.136 0 1 JIAF biogenic COc1ccc(Cc2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc(CCC(=O)O)c2)cc1 26177149 QKQMESPLMZGCNX-UHFFFAOYSA-N 488.005 4.478 0 1 JIAF O=C1OCc2c1cc1c(I)cc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 28118444 UOAUOAILDMUAOA-UHFFFAOYSA-N 474.206 4.239 0 1 JIAF O=c1[nH]c(NCCCN[C@H]2CCNc3c(Cl)cc(Br)cc32)nc2ccsc12 28337810 BXSUPZKLHBAGFU-ZDUSSCGKSA-N 468.808 4.349 0 1 JIAF COc1cc(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c(Cl)cn1 28530245 DWSSUDCEFYBEML-UHFFFAOYSA-N 487.988 4.319 0 1 JIAF O=C(Nc1nccs1)c1c(C(F)(F)F)nc2c([S@](=O)C(F)(F)F)cccc2c1O 29231975 YJOKIANTWZWWKN-GDLZYMKVSA-N 455.361 4.295 0 1 JIAF CCOC(=O)/C=C1\[C@@H]2C3CCC(CC3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40487400 KPNWBZUJTFCPJL-DVZAMPFXSA-N 483.572 4.375 0 1 JIAF Nc1ccc2cccc(NS(=O)(=O)c3cc(Br)c(Br)s3)c2n1 43060618 ZOIFZMDQJIYQBW-UHFFFAOYSA-N 463.176 4.204 0 1 JIAF COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4cc(C)no4)ccc3C)c2N)cc1 66077835 OUDIZFGOTMDWDV-UHFFFAOYSA-N 475.509 4.023 0 1 JIAF Cc1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1 70463353 PQFRCLDNWFFIGY-JOCHJYFZSA-N 496.564 4.084 0 1 JIAF CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(F)cc4)CC3)n2)c1C 72108495 CCCFKQQTGDHLLP-UHFFFAOYSA-N 450.518 4.207 0 1 JIAF CC(C)Cn1c(NC(=O)c2ccccc2)nc2cc(C(=O)N[C@@H](CC3CCCCC3)C(N)=O)ccc21 82191691 ZXZJXSQBKIPTLJ-QHCPKHFHSA-N 489.620 4.499 0 1 JIAF COc1ccccc1OC[C@@H](Cn1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2c1=O)OC 95558279 CFZZBGFEIPOQTD-LJQANCHMSA-N 489.450 4.164 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95679548 JEKSAMHSLKWTTI-HHJKRLRDSA-N 471.642 4.031 0 1 JIAF O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1 96283429 ZBHIXLLQTRBMHO-UHFFFAOYSA-N 451.426 4.135 0 1 JIAF CS(=O)(=O)N1[C@H]2CC[C@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299295 DITZXIXKRKPYIO-OALUTQOASA-N 499.600 4.005 0 1 JIAF Cc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3ccccc3N1)c(=O)n2Cc1ccc(F)cc1 101662884 OXDLIKHQJFISKP-UHFFFAOYSA-N 462.502 4.401 0 1 JIAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3cc(=O)n(C(C)C)[nH]3)cc2F)CC1 103226302 PXNQTAQYMAQRAG-HHHXNRCGSA-N 493.627 4.295 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)Cc2ccccc2OC)C1 104551831 GLVNJZJVINNNJE-SAZDFQMISA-N 470.654 4.211 0 1 JIAF O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2scnc12 114602963 IJJVMTLWQBMFNW-UHFFFAOYSA-N 474.583 4.125 0 1 JIAF O=C(c1csc(-c2ccncc2)n1)N1CCN2C(=O)c3ccncc3[C@@]12c1ccc(Cl)cc1 115096798 VESILPJNPBIHBR-XMMPIXPASA-N 473.945 4.066 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)cs4)CC3)n2)c1 118717088 APSHEFAEYJWLEY-UHFFFAOYSA-N 471.590 4.482 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919738 TVNLAWCTCXPKQY-ZFEOTUPDSA-N 489.697 4.469 0 1 JIAF Cc1ccccc1[C@@H]1CCc2cc(Oc3ncc(C(=O)NCCOP(=O)(O)O)s3)ccc2O1 145521125 UZLPFCIFXVIRKX-IBGZPJMESA-N 490.474 4.149 0 1 JIAF Cn1cc(-c2cc(NS(=O)(=O)CCF)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146773594 SHTZSDMHMQUVAA-UHFFFAOYSA-N 477.464 4.315 0 1 JIAF O=C1OCCC=CCCC=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c21 299811092 XNRNAVTUUGISQH-OUIQYQAMSA-N 476.957 4.132 0 1 JIAF CC(C)CC(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1 299821905 CJLZUKCACMUYFP-GOSISDBHSA-N 493.482 4.065 0 1 JIAF in-vitro COc1ccccc1N1CCN(CCCCCc2cn(-c3cccc4cnccc34)nn2)CC1 299824952 FDCHXWBYCLDODW-UHFFFAOYSA-N 456.594 4.359 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 299879376 KPOFECZBWJCLBB-UIFIKXQLSA-N 486.521 4.055 0 1 JIAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@H](C(=O)c2cccs2)S3)cc(OC)c1OC 473169297 NABJQBRXVYFMSG-YLJYHZDGSA-N 484.559 4.267 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 586929883 CCZKSFYBIYWCMB-UHFFFAOYSA-N 470.595 4.022 0 1 JIAF CN(C)CCCNS(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586994590 XTSOLARLBISZTH-UHFFFAOYSA-N 487.581 4.049 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(Cn3c(-c4cscn4)nc4ccccc43)nc-2[nH]1 587029333 MNJOOBCJQYBQEF-UHFFFAOYSA-N 454.519 4.144 0 1 JIAF Clc1nccnc1N1CCC(c2nc3c(Br)cnc(Br)c3[nH]2)CC1 587084691 GORKYPVULMIZGE-UHFFFAOYSA-N 472.572 4.310 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccc(Br)nc2[nH]1 587107857 MVUXGBDWFWCVPR-LBPRGKRZSA-N 475.290 4.265 0 1 JIAF O=S(=O)(c1ncccc1-c1nc2cc(Br)c(Br)cc2[nH]1)C(F)(F)F 587127404 SPQVFKAGCCYKEE-UHFFFAOYSA-N 485.079 4.443 0 1 JIAF O=C(N[C@H](Cc1nc2cc(Br)c(Br)cc2[nH]1)C(=O)O)OCc1ccccc1 587202644 KGPOKBVSRHCAMJ-OAHLLOKOSA-N 497.143 4.010 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577329 KBIJWRMKTRVDBN-YGNPSHASSA-N 469.534 4.432 0 1 JIAF CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582265 KWJICDVBBCCRDV-IPLFZHMSSA-N 453.491 4.286 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cnc4n[nH]c(C)c4c3)c(=O)c3ccccc23)cc1OCC 587671152 YMMQQWZOZSFDIN-UHFFFAOYSA-N 469.501 4.129 0 1 JIAF CCOc1ccc(-c2nn(-c3nc(F)c(F)c(N)c3F)c(=O)c3ccccc23)cc1OCC 587671159 KVAFTWMKBLLDSU-UHFFFAOYSA-N 456.424 4.245 0 1 JIAF COC(=O)/C(Br)=C(/Br)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587671278 QCXJHUPQOXEMGY-NCWZIQHMSA-N 485.973 4.338 0 1 JIAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587702061 CQXVWQQNZBSNNA-QGJWVSIGSA-N 454.258 4.364 0 1 JIAF O=C1N[C@H]([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)Nc2scc(-c3ccccc3)c21 962622323 ASFWSMLTJJASRM-UHOSZYNNSA-N 489.475 4.135 0 1 JIAF O=C([C@H]1Cc2ccccc2[C@@]2(CCc3cc(I)ccc32)N1)C(F)(F)F 962707094 HSMDSEJRMREFPL-SJLPKXTDSA-N 457.233 4.127 0 1 JIAF Cc1cccc([C@]2(c3ccccc3CN3CCN(C)CC3)NCCc3nc4ccccn4c32)c1C 962988379 NSZBOXXLKWEEMO-SSEXGKCCSA-N 465.645 4.136 0 1 JIAF O=S(=O)(Nc1nncs1)c1cc(Cl)c(OC[C@@H]2NCCC=C2c2ccc(F)cc2)cc1F 1772604188 KMIRPDVWGYDNNF-KRWDZBQOSA-N 498.964 4.095 0 1 JIAF COc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(C(=O)C2CC2)C3)cc1OC 1772610220 LMYJBTWCWILXDC-LJQANCHMSA-N 480.605 4.222 0 1 JIAF C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)SC[C@@H]1c1ccccc1 1857571661 BCDWEYSMCDBNJS-UZUQRXQVSA-N 469.517 4.444 0 1 JIAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(NC(=O)c2ccc(F)cc2)cc1 1857760101 QJEZRZOLKMCHRQ-QHCPKHFHSA-N 459.477 4.406 0 1 JIAF CNc1[nH]c(=Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1 1857773392 KQAYMIJZYNJDEF-UHFFFAOYSA-N 474.544 4.150 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Cc2c(c(O)cc3c2CN([C@H](C(=O)O)[C@H](C)O)C3=O)C[C@H]1O 2356397023 DPPLDRGYWWTAQV-DFRCAGNTSA-N 485.621 4.121 0 1 JIAF CC[C@@H](C)[C@@]1(C(=O)NC=Cc2c[nH]c3cc(Br)c(Br)cc23)N=C(C)C(=O)N1 2356654514 YXUCLKRAMXJKSG-GIGQVBGESA-N 496.203 4.113 0 1 JIAF C=C1NC(=O)C2=C1[C@H](C(=O)O)[C@](C)(C(C)=CC=CC=C[C@H](C)[C@H](O)CC)C1=C2[C@@H](C)[C@@H](O)CC1 2356714876 LYDLCIJXMDSHBW-BUEMKLTJSA-N 467.606 4.200 0 1 JIAF CC1=C[C@H](CNC(=O)c2ccc(F)cc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356841130 NFAYWJZHUOMMQG-QKNQBKEWSA-N 451.546 4.436 0 1 JIAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)NCc2ccc(F)cc2)no1 61908261 VCKTXZXMLSUYBQ-IBGZPJMESA-N 467.545 4.142 0 3 JIAF COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1ccc(OC)cc1 95600901 GDIFPVDOKKIIIM-LJQANCHMSA-N 461.381 4.336 0 3 JIAF COc1ccccc1CN(C1CCN(C)CC1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1C 9268739 TYJWMGRROYEGTJ-UHFFFAOYSA-N 469.607 4.252 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCN(c3cc(Cl)ccc3C)CC1)[C@@H]1CCCCN1C2=O 9778929 JLBUEXUXCMBAHK-SQJMNOBHSA-N 498.023 4.106 0 1 JIAF CN[C@H](CC(C)C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O 13580598 KHPYPQMZUKTRPZ-QGZVFWFLSA-N 489.538 4.094 0 1 JIAF Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](N(C)CC(N)=O)c3ccccc32)cc1 13757999 HCHRHEOEQGZPRT-XMMPIXPASA-N 470.573 4.146 0 1 JIAF CC(C)C[C@@H](C)N1Cc2c(n(CC(=O)c3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O 13821989 NYWDSFJIYIHHHP-LJQANCHMSA-N 468.557 4.436 0 1 JIAF COc1cc(C(C)(C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O 14973400 PTLGVGAYBQPZMG-UHFFFAOYSA-N 463.669 4.264 0 1 JIAF in-vitro CC(=O)N1CC[C@@]2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1 40406040 NMYJHEVKOMVYHA-RUZDIDTESA-N 461.591 4.093 0 1 JIAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)([C@@H]2CCCCN2C)CC1 40867195 YOXAXZMACJPJQC-FQEVSTJZSA-N 490.497 4.030 0 1 JIAF FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 40894322 ZPFVOMYXTKCCLP-UHFFFAOYSA-N 462.501 4.322 0 1 JIAF CCCCc1nc2cc(S(N)(=O)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 40934756 NJKPVLBTGVJZDQ-UHFFFAOYSA-N 463.559 4.440 0 1 JIAF O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1 73219702 BOXQLVMJPSLJIF-UHFFFAOYSA-N 450.498 4.084 0 1 JIAF COc1cccc(OC)c1CNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccco2)n1 82142543 KFFQMJQZEJRVPP-UHFFFAOYSA-N 488.500 4.025 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1Br 82192809 TUDXHXMDDLVGQP-YEDIGTBHSA-N 471.395 4.218 0 1 JIAF CC(C)[C@H]1Cn2c(c(NCc3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82224279 BBIQZUGTASBWMZ-LJQANCHMSA-N 459.377 4.427 0 1 JIAF CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cn2)C1 95579082 XSDHPBFFSKDGGG-AVFFBBGUSA-N 475.980 4.253 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95679557 JEKSAMHSLKWTTI-RRQZXNHTSA-N 471.642 4.031 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C 95690688 PRTUIZBAVMDHAZ-IZVMNLJQSA-N 493.648 4.084 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95691444 UTSKQZKBDSTIJA-MFEFFIJZSA-N 489.016 4.420 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95700018 BWPDTACRMIDUAX-FHAGJXEFSA-N 488.588 4.133 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1cccc(F)c1)[C@H](CO)N2 95878795 VCVPLNABYDCRRJ-OPHFCASCSA-N 468.550 4.040 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2[C@@H](CC=CC(=O)OC2(C)C)C2=CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]21C 100779621 VIZDPIMTQWFZEF-XCDHHTOESA-N 496.556 4.207 0 1 JIAF endogenous,in-man CC#CCOC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)ccc2[nH]1 117127520 KLSXKRLNYUURET-SANMLTNESA-N 470.460 4.128 0 1 JIAF C[C@@H](CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O)C(=O)O 118941119 CNWPIIOQKZNXBB-VYWASPROSA-N 450.660 4.475 0 1 JIAF C[C@@H]1CN(c2scnc2-c2nc3ccc(C4CC4)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21 143816293 URDUAYXCJLKTDO-MRXNPFEDSA-N 498.616 4.046 0 1 JIAF CC(C)NC(=O)c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1C(C)C 146407141 HLTGICNTPRVUHR-UHFFFAOYSA-N 473.687 4.282 0 1 JIAF Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3)cnc12 148847842 ADFDYZAYSAIYHV-UHFFFAOYSA-N 468.848 4.075 0 1 JIAF O=C(NC1(c2ccccn2)CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 149353140 KHASMTXBVQUBQG-UHFFFAOYSA-N 467.573 4.007 0 1 JIAF COc1ccccc1[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 165134412 GTOZAUGJELFXHT-LJQANCHMSA-N 471.452 4.027 0 1 JIAF Cc1cc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccccc3)cs2)c(C)o1 169341525 SSZZDDQENGUODL-UHFFFAOYSA-N 454.533 4.468 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](/C=C/CCCCc4ccccc4)(CO)C[C@@H]4[C@H](C2)N(C)CC[C@]341 195295138 FFDLMZVFAMECDN-NSDVFBLNSA-N 489.656 4.283 0 1 JIAF N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)C2CCOCC2)CC3)c1 204903300 OVUKFVXXRCKWAK-UHFFFAOYSA-N 462.500 4.060 0 1 JIAF CCN(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1 473114064 LSODJFCENFGAMG-UHFFFAOYSA-N 469.529 4.063 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(OC)cc3[nH]2)cc1 586949260 QLFNIXYWOJUWQV-UHFFFAOYSA-N 483.546 4.455 0 1 JIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)s1 587024053 MAECVQBWCXIBSU-UHFFFAOYSA-N 494.293 5.013 0 1 JIAF CN1CCN(c2ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)CC1 587024899 CGPLLFAAIVWSJC-IGKWTDBASA-N 463.651 4.451 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 587141547 SNPIRBYKKRTYKX-LJQANCHMSA-N 466.966 4.123 0 1 JIAF NC(=O)Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587497099 JYSGBLMJSMNDDS-OAQYLSRUSA-N 453.336 4.474 0 1 JIAF CCOC(=O)C[C@@]1([C@H]2CCCN2C(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587230 LSXWMBZXROYQMX-NTOOTBGVSA-N 497.544 4.445 0 1 JIAF Cc1nn(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1I 587732662 MACDQLMMSUCKJP-JDNHERCYSA-N 478.147 4.147 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\N(C)C)([C@@H]2CN(Cc3ccccc3)CCO2)N1 587765884 DVRXJMOFVMIAKA-AETYRSSLSA-N 488.445 4.294 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587808200 PNYDUCIVRJBEMW-MCMMXHMISA-N 466.347 4.336 0 1 JIAF COc1cc(OCc2csc(CN(C)C)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 653669350 FXEJGBIMFXHQGH-UHFFFAOYSA-N 471.564 4.318 0 1 JIAF Cn1c(Cl)c([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c2cc(C=O)ccc21 962703543 LWPYTMBBSFADQK-YJBOKZPZSA-N 454.807 4.490 0 1 JIAF O=C1C[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2cc(Br)cc(Cl)c2O1 962978577 RYZSJGAPMCGKKZ-XIKOKIGWSA-N 493.087 4.186 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@](CSc3nc(O)cc(C(F)(F)F)n3)(C(C)(C)C)c3cccc1c32 963022472 JJTDXKOGYBOSMZ-GTJPDFRWSA-N 466.529 4.288 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CC(=O)N[C@H](c2ccccc2)C1 963862571 CDFIFJSAORXXBX-SBQVMTCPSA-N 464.562 4.478 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)N(C)C)[C@@H]2C 1772612625 NNRCOKXZVAPOJH-MRXNPFEDSA-N 488.583 4.224 0 1 JIAF CCOP(=O)(OCC)[C@]1(Cc2ccc(F)cc2)N=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 1857592608 MOENSVDMWUJSGJ-QTEQDKRBSA-N 458.426 4.221 0 1 JIAF N[C@H]1COc2ccc(C(=O)N3C[C@@H](c4ccccc4)C[C@H]3C(=O)Nc3cccc(Cl)c3)cc21 1911575386 XORBWNMOGAANNC-TZYHBYERSA-N 461.949 4.369 0 1 JIAF CC(=O)N1CCc2c1cccc2S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1 201468398 PDLQXXDUBPJCSU-LJQANCHMSA-N 498.432 4.234 0 3 JIAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2Cc2ccccc2)cc1 206040508 MALOWCATQKKFQQ-DPRQWMOBSA-N 482.646 4.156 0 3 JIAF CCC[C@H]1[C@@H](NS(=O)(=O)c2ccc(Br)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206042098 CQQXZBCSEOQXJS-FCIYXJNOSA-N 483.472 4.467 0 3 JIAF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)c1OC 769860 SVEQMUOVWIYHOJ-WIOPSUGQSA-N 479.602 4.282 0 1 JIAF CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CC(C)C)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2135781 SVZSZACYYQDDAL-WTYVLRPYSA-N 475.589 4.263 0 1 JIAF biogenic CS(=O)(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 4238036 LYVLREQJPBVDRN-UHFFFAOYSA-N 458.468 4.362 0 1 JIAF CSCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832275 IDRZSTKMYPFCMF-UHFFFAOYSA-N 456.531 4.493 0 1 JIAF CCCCCN1CC(=O)N2[C@@H](c3ccc(OCC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15955776 VCMGWWNYBNXDCP-AMGIVPHBSA-N 475.589 4.450 0 1 JIAF biogenic COc1ccc(OC[C@@H](O)CN2CCC(N(C(=O)c3ccc(OC)cc3)c3ccccc3)CC2)cc1 26160718 JQOSVHLPEYZCRY-VWLOTQADSA-N 490.600 4.255 0 1 JIAF Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCOCC4)n2C)CC3)no1 28712494 TVMNFBNOOMKBOO-UHFFFAOYSA-N 467.639 4.256 0 1 JIAF O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1 28822842 PMRPPULYFDNTHJ-GOTSBHOMSA-N 488.975 4.443 0 1 JIAF CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1OC(F)(F)F 29129760 WRACQGSYQITGPK-UHFFFAOYSA-N 463.500 4.407 0 1 JIAF Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cccc(CC(=O)O)c1 34481236 BTRINOSIFKLWFT-QFIPXVFZSA-N 460.530 4.459 0 1 JIAF Cc1noc(C)c1CN1[C@](C)(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O 35922143 DQZCAYNERUBNFX-VWLOTQADSA-N 479.558 4.107 0 1 JIAF CNC(=O)N[C@@H]1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1 36351940 ICPOECOBUQHLDO-HXUWFJFHSA-N 485.510 4.333 0 1 JIAF Cc1cc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc(C)c1O 38480758 MOTAYZUQAGJQCJ-UHFFFAOYSA-N 453.518 4.136 0 1 JIAF COC(=O)c1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1 40764066 USFPEOFASQVBMC-UHFFFAOYSA-N 491.447 4.403 0 1 JIAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(C(F)(F)F)CC3)ns2)n1 43201981 KWZCYJXUMYBAAS-UHFFFAOYSA-N 462.505 4.402 0 1 JIAF O=C1C(Cl)=C(N2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 64693579 RXHYBFNIXYPZFU-UHFFFAOYSA-N 454.716 4.278 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82200651 XPXRFTSQFPORIF-ZAMLIQJRSA-N 496.648 4.158 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)c1 95877604 ANCITPXJDOAECT-QGUKFAFCSA-N 473.548 4.184 0 1 JIAF Cc1csc2c(NC3=NCC4=C3CN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)C4(C)C)ncnc12 96172480 CLJWXQYTUPGNOG-APWZRJJASA-N 458.591 4.480 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCCc4cc(F)ccc43)C(F)(F)F)cc12 101392296 IFVFBECHNMWWHJ-JLCFBVMHSA-N 464.415 4.378 0 1 JIAF COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccc3ccccc32)CC1 114462873 BACJEQJZMAJMGA-UHFFFAOYSA-N 455.002 4.418 0 1 JIAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2cccc(C(F)(F)F)c2O1 143469922 RHJNTENPDFFVTD-GOSISDBHSA-N 478.471 4.469 0 1 JIAF COc1ccc([C@@H]2C[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)C[C@@H]3CCCCN32)cc1O 165716658 JLPAPMHNWRDBBI-JSNRWNFZSA-N 453.535 4.430 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2C[C@@H](c3nc4ccccc4[nH]3)C[C@@H]1Cc1[nH]ncc12 169344734 JPQZUJGQGYTZPT-KUUHDYPXSA-N 453.955 4.174 0 1 JIAF Cc1nnsc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709498 CZKIHLUGEMCBJS-SUMWQHHRSA-N 477.512 4.409 0 1 JIAF C[C@H](NC(=O)C1CC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 169709583 YIQOQZFOLTZMCV-DKZVUGQWSA-N 457.521 4.361 0 1 JIAF CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(F)cc2)cc1 198845441 WEQVVTMLHCZCHR-UHFFFAOYSA-N 485.581 4.406 0 1 JIAF CN(C)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 299865235 SYBGWRPTGHOCOH-SFHVURJKSA-N 458.971 4.009 0 1 JIAF COCCCOc1cnc(-c2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)nc1 299865943 UVADAAIZXVOOQK-UHFFFAOYSA-N 485.519 4.247 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299876882 GKFYKRNMRXUPAB-JVIXVMLPSA-N 462.949 4.493 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)C1 299879890 LKHDZKLLZYZIGR-ONDZYYNLSA-N 496.611 4.248 0 1 JIAF COc1nccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 587087663 FKHQKAGMSDGPKE-DRUBFKJYSA-N 460.365 4.368 0 1 JIAF COc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587172543 HYGFKJFVVQFJHX-HNNXBMFYSA-N 461.541 4.345 0 1 JIAF CCCc1c(O)ccc2c1OC1(CC2=O)C[C@@H]2CC(C(=O)OC)C[C@H](C1)N2C(=O)OC(C)(C)C 587485587 ITFZITWOWZBEQT-ICPGKXJKSA-N 473.566 4.400 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(-c2ccccc2)nn2cc[nH]c(=O)c12 587588577 TXIGQPITKSEEEG-NBGIEHNGSA-N 451.438 4.098 0 1 JIAF Cc1cc(=O)oc2cc(OCC(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)ccc12 587657386 ZTXQGMCVSWTVIH-UHFFFAOYSA-N 474.419 4.476 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)Oc3cc(Br)ccc32)N1 587685995 SACQEWPBOURSMF-HOGDKLEQSA-N 483.131 4.489 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCN2CCC(N)CC2)(c2ccc(Cl)nc2)N1 587707170 UMCSURLSBPXDIT-RCDICMHDSA-N 481.841 4.228 0 1 JIAF COC(=O)[C@]1(CC(=O)c2c(F)cccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587718708 JGGCBYRPGNDXKP-WVDJIFEKSA-N 456.258 4.042 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(Br)cc(F)cc12 587731833 LFYSLUKOXRWJSB-GJEGPGMTSA-N 458.100 4.220 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CC2)([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587772339 ZZNCNTPOROVLBV-JMGHSTIFSA-N 469.395 4.364 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@]1(C(=O)Nc3cc(Cl)c(F)cc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621426 JQBILQVUTBVHIW-YADARESESA-N 488.899 4.124 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@@](c3ccncc3)(c3ccccc3NC(=O)C(C)(C)C)c3cccc1c32 963022992 HZNLCSYKHJZNGB-WRHNGFHOSA-N 454.574 4.411 0 1 JIAF COc1cccc([C@@]2(c3cc(Cl)ccc3Cl)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)n1 963466700 DRHFBUCPENYRPV-FDDCHVKYSA-N 459.329 4.302 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](CN)C2)cn1 1772569856 NJGKNNCAFCDRST-INIZCTEOSA-N 471.483 4.388 0 1 JIAF CC[C@H](c1ccc2c(c1)CCO2)N(CC)Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1 1772605267 OZEMBAODTVJTFT-JOCHJYFZSA-N 466.578 4.131 0 1 JIAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C2CCOCC2)c1O 1772624119 RNUZPSSMRSQDPB-MRXNPFEDSA-N 456.992 4.255 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)cc2)oc1Cl 1857561246 IGTFCBRFEJKRCK-HIFRSBDPSA-N 473.282 4.491 0 1 JIAF CC(C)c1ccccc1-c1cnc2c(c1[C@H](O)c1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C 1857563381 BUQKLPVTAJIHLS-XMMPIXPASA-N 493.991 4.003 0 1 JIAF CCN(CC)CCCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1 8812955 WCMHNCDTWUKZIH-UHFFFAOYSA-N 486.682 4.248 0 3 JIAF C/C=C/c1cccc(-c2nc(C(=O)NC3Cc4ccccc4C3)cc3c2[C@@H](CCO)N(C(C)=O)C3)c1 95571451 SSISIKUXCOPZFO-XGUNSXMVSA-N 481.596 4.465 0 3 JIAF CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1 1543783 IMGOQYQYSLHFKI-UHFFFAOYSA-N 456.498 4.050 0 1 JIAF COc1ccccc1N1CCN(c2ncnc3sc(C(=O)N4CCCC[C@@H]4C)c(C)c23)CC1 2931127 CEMHPTVQUJQGAF-KRWDZBQOSA-N 465.623 4.350 0 1 JIAF COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C[C@H]3CCCN3C)C(=O)[C@@H]2OC(C)=O)cc1 13450636 DMBNNPMTRSVDEP-LJFZDNNRSA-N 490.522 4.413 0 1 JIAF O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)[C@@H]1CCN(Cc2ccccc2)C1 13538650 HDONVKMMRZKRCC-OAHLLOKOSA-N 466.339 4.441 0 1 JIAF Cc1nc(CCC(=O)OCc2ccccc2)c(=O)[nH]c1CCCCNC(=O)OCc1ccccc1 26292296 VELZKMAJPJCVSK-UHFFFAOYSA-N 477.561 4.003 0 1 JIAF C[C@@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC(N)=O)CC1 26666940 IZFWMRJXELVSOY-KRWDZBQOSA-N 495.595 4.483 0 1 JIAF O=C(CCCCN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(c2ccccc2F)CC1 28647033 FTOFGDJLUOLPOE-UHFFFAOYSA-N 473.036 4.116 0 1 JIAF CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Cc2ccccc2)cc1 40933981 PLNQSHWKKCYNGP-UHFFFAOYSA-N 459.590 4.368 0 1 JIAF CC[C@H](COC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 42989933 VRBXCGKRKUYYIA-MRXNPFEDSA-N 476.576 4.395 0 1 JIAF O=C(OCc1cn([C@@H]2CN(C(=O)C3CCCCC3)[C@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1 72138461 GMYBBXASCJFCTF-JIMJEQGWSA-N 488.588 4.091 0 1 JIAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NCc1ccccc1)CC(C)(C)O2 82171913 LHJDBJCTSPDLSH-XMMPIXPASA-N 497.636 4.303 0 1 JIAF CC[C@@H]1Cn2c(c(NCc3ccsc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207584 JWMXTPGBSKIPDG-CQSZACIVSA-N 451.379 4.243 0 1 JIAF O=C(N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)c1cnc[nH]1 84616255 MZEOZQZZDLOJIP-DEOSSOPVSA-N 456.502 4.156 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2 95680946 WNEJRGGGAXAKRF-XHNVNVPESA-N 485.600 4.180 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95690216 WREZSNUYDZQHHD-BVFVYWQFSA-N 479.621 4.155 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccc4c(c2)OCO4)[C@H](CO)N3)cc1 95878697 XZUSOFKMWDBHCV-MDQGVCTMSA-N 485.584 4.134 0 1 JIAF C[C@@H](Nc1nc(Nc2ccc([S@@](=N)(=O)C3CC3)cc2)ncc1Br)C(C)(C)O 96170605 RYQTYXLOEDUZBQ-DQQVXTMASA-N 454.394 4.122 0 1 JIAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)C1 96273268 QVXUHZBHADDLFR-GOSISDBHSA-N 489.555 4.262 0 1 JIAF COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4cccc(Br)c4)c(=O)c23)n1 103296276 KWSJYJJSROAOLQ-UHFFFAOYSA-N 483.322 4.115 0 1 JIAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc21 144420469 JFJWXFXLCYCYSG-MRXNPFEDSA-N 450.873 4.323 0 1 JIAF NC1=N[C@@](c2cc(Nc3nccc4cc(Br)cnc34)ccc2F)(C(F)F)COC1 145395856 PZBFITCCFKBBLL-IBGZPJMESA-N 466.261 4.123 0 1 JIAF O=C1[C@@H]2[C@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169366353 SBJVGEUWCALWNH-BZRIBIQUSA-N 477.571 4.419 0 1 JIAF CC(=O)NC[C@H]1CC[C@H](Nc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 169703814 KECDZJDBYUHEDP-IZAXUBKRSA-N 473.021 4.137 0 1 JIAF COc1cccc(F)c1CN1CCC[C@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)C1 205435858 QVXUHZBHADDLFR-SFHVURJKSA-N 489.555 4.262 0 1 JIAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(OC)cc4)cc(C(N)=O)nc3c2)cn1)C(F)(F)F 221610089 NXCMSLDZYALNKL-XMMPIXPASA-N 484.478 4.414 0 1 JIAF COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)c2cc1OC 299860813 HERYOHUMBQWYLK-UHFFFAOYSA-N 475.524 4.040 0 1 JIAF C[C@H](NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 299886829 XVNYNXRFNGMDNB-XYXGBRQHSA-N 477.448 4.432 0 1 JIAF Nc1cc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cc1N 587011528 SHWAOXZFIKWDFW-ZLWXWRSGSA-N 490.989 4.357 0 1 JIAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1OC 587055934 GBWONJOTUKSXAS-UHFFFAOYSA-N 487.921 4.400 0 1 JIAF Cc1cc(F)c2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc2c1 587176687 CJVCXMLLASNXHW-BETUJISGSA-N 496.537 4.374 0 1 JIAF CCOC(=O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(O)cc2O1 587355729 GLLWGUGDPKVTPU-JYFHCDHNSA-N 462.429 4.331 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H](C(=O)OCC)CN(Cc2ccccc2)CC1(F)F 587465007 DWRWGCIMUYHJLU-NLFFAJNJSA-N 473.516 4.379 0 1 JIAF C[C@]1(c2ccc(S(=O)(=O)CC(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554024 GMSAWZHEOBCFCU-NZQKXSOJSA-N 460.454 4.308 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCC(=O)N1CCCCC1 587592026 HCANMPTVUAPJGN-IGKIAQTJSA-N 459.498 4.486 0 1 JIAF CCOC(=O)c1c(N)sc2c1CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619613 UAQUTPZOJSPCAO-UUOWRZLLSA-N 451.500 4.406 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(C(=O)O)c1N 587743461 DPTMDUJDTJEYEY-JNDILOIQSA-N 481.321 4.239 0 1 JIAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587797511 VRZDYJJECLPCKL-QKFKETGDSA-N 478.358 4.287 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc(N)sc1-c1cccc(F)c1 587868806 TUSGWEHWFMVAHJ-UHFFFAOYSA-N 463.416 4.506 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(CCc3cc(F)cc(Br)c32)N1 962621940 AOUXBZFGUQWLTD-SCLBCKFNSA-N 460.221 4.276 0 1 JIAF CCOC(=O)CC[C@]1(c2ccc(OC(C)=O)cc2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962627162 OWXXYOGRKOXPOR-QLXKLKPCSA-N 455.551 4.092 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962642133 NOZSSMZEDALSMI-KULFAVDPSA-N 491.632 4.059 0 1 JIAF C[C@]1(c2cc(I)ccc2F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713037 NQCBSCPNSLEEHF-WBVHZDCISA-N 497.201 4.451 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1cc(F)cc(F)c1)(c1ccccc1CN1CCC1)NCC2 962928971 VECYRYMRLPLGBB-MUUNZHRXSA-N 461.556 4.310 0 1 JIAF COc1ccc(-n2nc(C)c([C@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)c2C)cc1 963137805 GOACFZAXZAZYGP-QUCCMNQESA-N 484.578 4.290 0 1 JIAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3c(-c4ccc(Cl)cc4)[nH]c4ccccc34)N2C(=O)[C@@H]2CCCN12 963214648 KTWLWZYDHAQBNM-SKPFHBQLSA-N 471.948 4.059 0 1 JIAF O=C(NCCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F 1772594382 YSPUAESWBDZIDY-GMAHTHKFSA-N 476.548 4.299 0 1 JIAF C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncc(F)c21 1772649506 VYFKLOIGTHUTMY-CQSZACIVSA-N 466.900 4.189 0 1 JIAF Cc1ccc(-n2c([C@@H](CC(C)C)NS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)cc1 1772653813 AWUPQKRRNLPJSG-XMMPIXPASA-N 476.602 4.342 0 1 JIAF Cc1ccc(C)c2c1CCC21CCN(CCc2cnn(-c3nccc4c(O)ncnc34)c2)CC1 1857534381 YAWHCFISAFZXHF-UHFFFAOYSA-N 454.578 4.055 0 1 JIAF CCOC(=O)c1nnn(Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccccc2)c1C(=O)OCC 1857759790 ZDJGFOMFUFBPST-UHFFFAOYSA-N 479.924 4.186 0 1 JIAF CC1=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]2(O)[C@H]1OC(=O)/C=C/c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 1857766187 LMMNHVMTPTZFKO-KIFIDDBUSA-N 462.586 4.107 0 1 JIAF COc1ccc([C@@H]2[C@H](C(=O)N3CCOCC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 4437529 VNGZMNIFKLYSKR-CLJLJLNGSA-N 472.541 4.048 0 3 JIAF COc1ccc(-c2cc(NC=O)c3ncc(-c4cc(OC)c(OC)c(OC)c4)n3c2)c(OC)c1 61927715 VQVKFQXMYFTUOW-UHFFFAOYSA-N 463.490 4.280 0 3 JIAF COCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)N1CCN(c3ccccc3OC)CC1)CC2 3841694 OOUWFEVJZHULDX-JTHBVZDNSA-N 480.649 4.427 0 1 JIAF biogenic COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 4207051 DDDSSXWVEBWLCQ-IEBWSBKVSA-N 469.738 4.486 0 1 JIAF Cc1c2cnn(CC(=O)NC[C@H](C)c3ccccc3)c(=O)c2c(C)n1Cc1cccc(Cl)c1 8614254 AEVSNXJIZFREGE-KRWDZBQOSA-N 462.981 4.436 0 1 JIAF Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc12 13641667 NTYIYSAWDMYZJJ-UHFFFAOYSA-N 499.413 4.077 0 1 JIAF CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 17324427 WEEZXTYSZCCMIM-VNFNVIIVSA-N 463.574 4.073 0 1 JIAF O[C@H](CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 22925315 BICKFAXGTIZARA-AREMUKBSSA-N 452.545 4.422 0 1 JIAF CCNC[C@]1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27901471 JKTZIFAAANGVDM-AREMUKBSSA-N 467.516 4.070 0 1 JIAF CC(C)(C)c1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1 28569177 YVXCFLFONVBIJR-UHFFFAOYSA-N 494.606 4.250 0 1 JIAF CCCN(C(=O)CC(=O)O)C1=C(C)C[C@@H](c2ccc(N)cc2)N([C@@H](C)c2ccc(OC)cc2)C1=O 28869449 CRYKFAHXDBDCDF-MBSDFSHPSA-N 479.577 4.299 0 1 JIAF C[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29544224 WUYYYWCSNDVGNV-MCMMXHMISA-N 489.935 4.040 0 1 JIAF CN(C)c1ccc(C(=O)Nc2ncc(SCc3cccc(C(=O)N4CCOCC4)c3)s2)cc1 36184842 HEWAPJQDQSFDKB-UHFFFAOYSA-N 482.631 4.226 0 1 JIAF Fc1ccc(F)c2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2 64437160 UWTDRYIQCPGWSN-UHFFFAOYSA-N 476.487 4.155 0 1 JIAF CC(C)[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82082115 CRCPBWZIELSEOB-KRWDZBQOSA-N 467.469 4.373 0 1 JIAF CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82210879 OJYIGUCDBBSENO-WIYYLYMNSA-N 481.033 4.454 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2cccnc2Oc2ccccc2)C1 82219803 YVSIQHGIOHZGGU-UNMCSNQZSA-N 471.623 4.143 0 1 JIAF COc1cc(CCC(=O)[C@@H]2CC[C@@H]([C@H]3CC[C@H]4[C@H](CN[C@@H]5CC(=O)CC[C@H]45)C3)C[C@H]2O)ccc1O 85631294 FHDULQSBPPKQHM-DESDTBLVSA-N 483.649 4.053 0 1 JIAF biogenic,in-vitro CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H]1C 95566811 AQOBRPZTVRCQJR-MPCDZSKCSA-N 485.600 4.294 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(-c3ccccc3F)cc2C1=O 95702608 DNRNPMLKJGJMGB-WYEJZRMESA-N 497.611 4.147 0 1 JIAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(CC5CCOCC5)CCCCN4[C@H]3CO)cc2)c1 95873321 LJBOXLNBDHZCTK-PKTNWEFCSA-N 450.623 4.013 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95875281 PCAKQQXPEFUFIK-TWJOJJKGSA-N 478.543 4.483 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@H](NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1 96170273 LQJKKWGYBWWLIC-IBGZPJMESA-N 496.995 4.453 0 1 JIAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NC(=O)/C=C/c2ccccc2)[C@H]1/C=C/c1ccccc1 103178698 XUNNQLWJUYZCBM-HVUBBLSVSA-N 494.591 4.283 0 1 JIAF COc1ccc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cc1 114868039 IFHAHZILAKZVRV-UHFFFAOYSA-N 470.573 4.131 0 1 JIAF C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCC2CC2)cc2c(=O)cc(N3CCOCC3)oc12 116738550 MOAGDUAPMAEQNE-HNNXBMFYSA-N 483.515 4.221 0 1 JIAF O=C(C[C@@H](O)C(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 168942679 IGLZWQUSQYHTJF-HFJQGTKSSA-N 468.560 4.179 0 1 JIAF O=C(NC1=C[C@H]2NC=C[C@H]2C=C1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 169360834 RRARHMKLTRDVMS-XHMYXGOJSA-N 464.629 4.494 0 1 JIAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cc(OC)ncc3c2)[nH]1 219609508 VJGFGCINFNGXCT-IBGZPJMESA-N 492.605 4.258 0 1 JIAF CCn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CCOC)n5)nc3-4)cc2)cn1 224942216 LUUOHJCBIJQUBZ-UHFFFAOYSA-N 495.591 4.113 0 1 JIAF COc1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)cccc1=O 263621360 ZSTNBLSPAMZIQD-UHFFFAOYSA-N 469.585 4.190 0 1 JIAF in-vitro Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c(S(N)(=O)=O)cccc4[nH]3)cc2)c(C)c1C 586950919 MEZLUVUNBFIIPP-UHFFFAOYSA-N 498.630 4.220 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(C)nccc5[nH]4)c3c2)cc1 586954173 XJYINXIYABNRIS-UHFFFAOYSA-N 475.530 4.387 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(OCCN(C)C)cc4[nH]3)ccc2s1 587035257 QRBKMLKNERQYHD-UHFFFAOYSA-N 496.589 4.050 0 1 JIAF CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)C2CC2)c2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587096671 GHAKEFMGPOVJIW-JPYJTQIMSA-N 453.494 4.437 0 1 JIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587226184 WOAKZFOKXRZLLB-JTQLQIEISA-N 458.234 4.308 0 1 JIAF CCOc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1I 587427030 GKKHFEFERLFCTC-VLIAUNLRSA-N 450.272 4.361 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)Nc4ccccc4F)c(OC)c1)[C@@H](C2)C3=O 587427290 SASISSHXMFSVIB-QLXKLKPCSA-N 463.461 4.349 0 1 JIAF COC(=O)c1ccc(OCCOc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587440943 ITLMOCJVSRPREY-GJZUVCINSA-N 460.482 4.428 0 1 JIAF CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587534366 ZQRNTKRUNGGOPC-AREMUKBSSA-N 470.587 4.395 0 1 JIAF COc1ccc([C@]2(CCN(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587743756 XUVYQDKNOZYSLH-PEBXRYMYSA-N 451.380 4.335 0 1 JIAF CCOC(=O)[C@@H](C)[C@@]1(c2ccc(C(=O)[C@@H](C)C(=O)OCC)cc2)NCCc2cc(C)c(F)cc21 962381416 YDTCBHPCWUUKOO-URAKLDTCSA-N 469.553 4.105 0 1 JIAF CC1(C)OC(=O)C([C@]2(C3CCCC3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C(=O)O1 962963612 XTQNUQATNIZZPQ-XMMPIXPASA-N 481.511 4.195 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ncc(C)cn1 962988567 OYXGDNFRGNLABI-XMMPIXPASA-N 465.937 4.203 0 1 JIAF COc1ccccc1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F 1772593374 GLIXAUXHNMOWDS-UNMCSNQZSA-N 492.547 4.265 0 1 JIAF CCN1CCN(c2cc(Nc3n[nH]c(C)c3C)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1 1772651062 QCKJYAUNGNUTEK-UHFFFAOYSA-N 492.653 4.202 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](CO)C2)cn1 1772657791 HZPMQMATNFFSEH-MRXNPFEDSA-N 472.467 4.422 0 1 JIAF COc1ccc(N=c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)c3sccc3[nH]2)cc1OC 1857561015 YILRDPFRRRRVOK-UHFFFAOYSA-N 481.530 4.131 0 1 JIAF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@@H](OC(=O)C(C)=CC)C[C@H]2OC(C)=O 2356433273 DYLUSUNCJYDAKT-LEWJYISDSA-N 473.522 4.003 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)CC[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@@]1(C)C[C@H]3O 2356867726 WVARVCUKYGNGBL-RWRBBGJNSA-N 496.644 4.401 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccc(Br)cc2)cc1 61704700 XGGIHZZGQLXCAR-NRFANRHFSA-N 456.365 4.452 0 3 JIAF CC(=O)c1ccc(-c2cnc3c(NC=O)cc(-c4ccc(N5CCN(C)CC5)cc4)cn23)cc1 61905482 CAEPNUYIVQPENM-UHFFFAOYSA-N 453.546 4.191 0 3 JIAF O=C(OCc1cn([C@@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1 61923060 GMYBBXASCJFCTF-TWJOJJKGSA-N 488.588 4.091 0 3 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@H](CC(=O)NC2CCCCC2)C1 61923567 RYIQQHCQNFTQBF-NRFANRHFSA-N 469.626 4.025 0 3 JIAF CC(C)OC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 13986559 ZMUGIIMMEYQHNN-SANMLTNESA-N 456.502 4.369 0 1 JIAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCc3ccccc3)CC(=O)N12 15954198 SPIGCRCQBZQDOP-IRPSRAIASA-N 479.580 4.494 0 1 JIAF biogenic O=C(Cc1ccccc1)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 27633162 WYWJWEJMJJWPMS-UHFFFAOYSA-N 480.056 4.057 0 1 JIAF COc1ccc(C)c(O[C@H](CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)C(C)C)c1 28875038 RFAIVSNIWWKITN-XMMPIXPASA-N 451.611 4.226 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@H](c2c(Cl)cccc2Cl)O1 28974664 KPOOWOVUIGTTOK-MUWSIPGASA-N 458.242 4.061 0 1 JIAF Cc1ccc(F)cc1NC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C(C)C)on2)cc1 84708078 LMTRXDYVVURSFO-FQEVSTJZSA-N 454.458 4.272 0 1 JIAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1 95702237 VJIXGHFEJSVHCN-LOYIFYEOSA-N 494.657 4.254 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CCN(CC2CC2)CC1 95865217 DCOUWGQSOHJRGY-VWLOTQADSA-N 473.617 4.120 0 1 JIAF COc1ccc2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c2c1OC 101257261 NKDCWAQDGIHANV-OOXLZHEQSA-N 483.653 4.244 0 1 JIAF COC(=O)N1[C@H]2CC(=O)O[C@H]3c4cc5c(cc4[C@@]1(C)[C@@]3(Br)c1ccccc12)OCO5 102807443 MCAFIJCEWHNKTQ-FYXRHKGBSA-N 472.291 4.046 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H](CC=CC(=O)OC2(C)C)C2=CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]21C 104368932 VIZDPIMTQWFZEF-RRAIUEKGSA-N 496.556 4.207 0 1 JIAF in-man CC(C)(C)OC(=O)N1CC(NC(=O)c2ccc(OCc3conc3-c3ccc(Cl)cc3)nc2)C1 142151247 QCZDZJMNUSTUDB-UHFFFAOYSA-N 484.940 4.318 0 1 JIAF CC(C)Oc1nc(C(C)(C)C)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 145686751 FSHXAIPPZWUKDJ-HNNXBMFYSA-N 465.591 4.097 0 1 JIAF O=C(N[C@]12C[C@H]1CCN(Cc1ccccc1)C2)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 147766858 FUQZSCWIRRBUBS-DFHRPNOPSA-N 462.557 4.272 0 1 JIAF COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c1)C(=O)N2 150305383 CHTYRUHQWURFTA-FIPFOOKPSA-N 465.557 4.026 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCC(O)CC3)no2)cc1C#N 202711736 KIALPTLWECVGBJ-QHCPKHFHSA-N 487.560 4.216 0 1 JIAF CN(C[C@H]1CCCO1)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207245294 APHVNLHHZIVXOW-UKRRQHHQSA-N 495.630 4.080 0 1 JIAF COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)c4c(O)cc(O)cc4[C@H]23)ccc1O 238776756 AXSKRNKYMIWHQQ-FEFOLRMPSA-N 466.486 4.152 0 1 JIAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ncc(NC(=O)OC(C)(C)C)s3)nc2c1 587023646 SIUFLCMGEBIVPP-UHFFFAOYSA-N 451.574 4.112 0 1 JIAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c(I)cnc(Cl)c4[nH]3)cc2N1 587122719 DBQDTECDFGDRQB-XRGYYRRGSA-N 482.635 4.387 0 1 JIAF COc1cc(OC)c2[nH]c([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc2c1 587140652 HQTBYAOAHKQTDB-KRWDZBQOSA-N 455.939 4.438 0 1 JIAF Nc1nc(O)c2nc(Cc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)[nH]c2n1 587245253 RMJZOBYTRCITDE-UHFFFAOYSA-N 478.512 4.593 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC(C)(C)C)CC(=O)c1cc(C)cc(N)c1O3 587401732 WRUTYNFSMGJYKM-YOJJYXTJSA-N 472.582 4.270 0 1 JIAF Cc1cc(O)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc(O)cc(O)c1C2=O 587609243 NWZQBCRKLJWRGJ-RBJSKKJNSA-N 482.444 4.267 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)COCc3ccccc3)c(=O)c3ccccc23)c(O)c1 587667582 PILITTILLIAEFC-UHFFFAOYSA-N 457.530 4.472 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587683076 UKJXWNPQXXMPLP-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)[C@H](n3cncn3)[C@@H](c3ccccc3)C2)N1 587759503 LKBNNZCKCOPVKF-UHQRYESRSA-N 469.358 4.297 0 1 JIAF CN(C)CCOc1ccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962676775 ZQZJCBOIVWHIOW-RDGATRHJSA-N 498.421 4.126 0 1 JIAF COc1ccc([C@]2(c3cccc(C)n3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962698647 NMQIVFLKKPJMBV-CYFREDJKSA-N 490.453 4.456 0 1 JIAF O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2n1 1772586881 FYEAHLITOYMTAA-CYBMUJFWSA-N 485.871 4.011 0 1 JIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@H]2CCCC3(C2)OCCO3)cc1F 1772620265 KMTIXSIYMVUSCD-GFCCVEGCSA-N 461.968 4.082 0 1 JIAF C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6n[nH]cc56)c(Cl)cc34)OC[C@H]2C1 1857577770 WVMYEIUNCJOMQJ-OAHLLOKOSA-N 459.937 4.336 0 1 JIAF COc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2 2356381576 RIJAGWIAQQKBAO-VEYWIMSWSA-N 454.475 4.109 0 1 JIAF CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C[C@H]1[C@H](C)CC 61947354 AOPTXTGORXKJGF-RYWAYVEBSA-N 475.770 4.042 0 3 JIAF COc1cc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)[C@@H]2C(=O)CCCC2=N3)cc(OC)c1OC 6498175 VQPDNSUKBYQROH-VXKWHMMOSA-N 492.532 4.033 0 1 JIAF C[C@H]1CCCC[C@@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 9559564 PXTNUEHRLPUKRF-LBDPXKHJSA-N 477.490 4.290 0 1 JIAF COC(=O)c1cc(/C(=C\CCN2CCOC2=O)c2ccc(OC)c(OC)c2)cc(C)c1OC 13673829 OIOGYJCBYVTLEG-GXHLCREISA-N 455.507 4.081 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc(C=O)c[nH]1 13738580 AQJMQHHHIHGOCQ-NHTMILBNSA-N 463.578 4.436 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccccc1OC[C@@H](O)CNC(C)(C)C 27719715 IIDYZUATRJYDDM-UOIMVOTISA-N 474.598 4.016 0 1 JIAF CC(C)=CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1 28365940 TZVFBJSCZAMNOI-JPYJTQIMSA-N 471.623 4.139 0 1 JIAF CC1(C)C[C@]2(CN(Cc3ccc(NS(C)(=O)=O)cc3)CCO2)c2cc(Br)ccc2O1 28604381 FQUQTHWXGLVLOV-QFIPXVFZSA-N 495.439 4.109 0 1 JIAF Cc1ccc(S(=O)(=O)N(C[C@@H](O)COc2ccccc2)c2c(F)c(F)c(F)c(F)c2F)cc1 31908930 BSKHCFJSWURNRS-CQSZACIVSA-N 487.446 4.326 0 1 JIAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2cccnc2)n1 45201346 NZNPIJAFUJZELM-DEOSSOPVSA-N 452.562 4.497 0 1 JIAF CN(C)C(=O)CN[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66099522 PXDPQCKNTONDGA-HXUWFJFHSA-N 475.589 4.493 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@H](c1ccccc1)CN2)c1ccco1 82210298 FAXYNZMYGNJYCA-QFIPXVFZSA-N 478.508 4.072 0 1 JIAF CC(C)[C@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@@H](O)C[C@H]5[C@@H]4CC[C@H]3C2=O)C1=O 84741095 CZSDSCGXOOKZPH-LNOGRUMPSA-N 472.714 4.228 0 1 JIAF O=C(CNC(=S)Nc1cccc(Br)c1)N1CCC(c2noc3cc(F)ccc23)CC1 95595049 JBRYRFAAYZFHIS-UHFFFAOYSA-N 491.386 4.422 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95702396 DMMXCSAWZFJMNJ-CPXBNSDLSA-N 499.611 4.244 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95875061 VWCOJRBUHKJSJY-PKTNWEFCSA-N 494.632 4.247 0 1 JIAF C[C@@H](F)CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1 101322164 AZPCJFGZZMKYRM-OQIJWPOYSA-N 468.495 4.030 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccc(C)nc2)n2c1COCC2)c1ccccc1 146058470 DGJPYCJCHMTOMQ-DHIUTWEWSA-N 460.578 4.484 0 1 JIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NC)c(OC)cc2[C@@H](c2ccccc2)N1 147704712 UVLBRRQVDQJSLU-CLJLJLNGSA-N 472.651 4.179 0 1 JIAF NC(=O)c1nn(-c2ccc(N)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 165849285 NTACQNWPTGSNBT-UHFFFAOYSA-N 457.921 4.225 0 1 JIAF O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(N4CCCCC4)cc3)n2)nc1 166871044 MXLBPFIAHYSNJT-UHFFFAOYSA-N 485.552 4.147 0 1 JIAF Cc1ccccc1[C@@H]1CCc2cc(Oc3nc(C)c(C(=O)NCCN4CCNC4=O)s3)ccc2O1 169710713 BKQJHBHUBOKELE-QFIPXVFZSA-N 492.601 4.374 0 1 JIAF COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)N(C)C)c4)nc3c2)c1 204170609 HNVRKBGXTRVLEI-UHFFFAOYSA-N 486.576 4.147 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1CCC(=O)O 299859808 YQALJFRJODOYIE-UHFFFAOYSA-N 488.949 4.419 0 1 JIAF CC(C)(C)NC(=O)[C@@H](c1cccc(F)c1)N(C(=O)Cn1nnc2ccccc21)[C@@H]1C[C@H]2CC[C@H]1C2 473094046 VGLWTRIQLANXII-WBEAWWQJSA-N 477.584 4.244 0 1 JIAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3ccc(N4CCOCC4)cc3F)ncc2Cl)c1 473105298 RSNCHJDVCROPTI-UHFFFAOYSA-N 482.947 4.008 0 1 JIAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)c1 586935608 IYSZRDVQCQJARB-UHFFFAOYSA-N 451.268 4.026 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1 587035238 OFMMPYRAYGFBLM-FQEVSTJZSA-N 455.561 4.290 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)nc2c1 587043863 WHLNIIZYBCTPGX-AWEZNQCLSA-N 466.744 4.421 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](c4ccc(F)cc4)N(C)C)[nH]c3c2)cc1 587163388 LARARKXBLRAOLN-JOCHJYFZSA-N 454.527 4.162 0 1 JIAF COc1cc2c3c(c1)O[C@]1(C[C@H]4CN(C(=O)OC(C)(C)C)C[C@@H](C1)N4Cc1ccccc1)[C@@H](C2)C3=O 587441732 GZVUZYPXLHNMNL-DTENNIBZSA-N 490.600 4.465 0 1 JIAF CCOc1ccc(-c2nn(C(=O)C(=O)Nc3ccc(C)cc3)c(=O)c3ccccc23)cc1OCC 587671350 NJAOMVPVSUCJOL-UHFFFAOYSA-N 471.513 4.448 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 587863642 OOYGYWNTMDKMRT-UHFFFAOYSA-N 479.480 4.051 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 587873377 XZYXFAFAGFRPBV-UHFFFAOYSA-N 479.533 4.255 0 1 JIAF Cc1ccnc2c1CCN[C@@]2(c1cccc(CN2CCOCC2)c1)c1ccc(F)c(Cl)c1 963072765 NJUNBMYHXLCHQG-SANMLTNESA-N 451.973 4.452 0 1 JIAF COc1cc2c(cc1OC)[C@](C)(CC(=O)OC(C)(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808834 TWPBLDVQMRUACI-NDEPHWFRSA-N 492.572 4.400 0 1 JIAF CC(C)(C)OC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O 1857628268 OJKOOMVDGNMMPT-FQEVSTJZSA-N 450.535 4.226 0 1 JIAF CC(C)(F)CN1CCC(c2nc(COc3c(F)cc(/C=C4\CC(=O)NC4=O)cc3F)cs2)CC1 1857645249 KNIYHTJHWZBLBB-FRKPEAEDSA-N 493.551 4.358 0 1 JIAF N=c1cc(N2CCN(CCCCCOc3ccc(-c4ccc(Cl)cc4)cc3)S2(=O)=O)cc[nH]1 1857646977 ZSMJSYLPPIPRCB-UHFFFAOYSA-N 487.025 4.431 0 1 JIAF CC(C)c1cc(NS(=O)(=O)c2ccccc2)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12 1857770828 UTCDALCXQDRSJR-UHFFFAOYSA-N 457.577 4.273 0 1 JIAF CCO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](OC(=O)c5ccccc5)[C@H](C)C[C@]4(O)C(=O)[C@]13C)C2(C)C 2356434601 XSRBDRDDYZWSTJ-CLRNFTKSSA-N 484.633 4.026 0 1 JIAF COCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)Cn1ccc2cc(Br)ccc21 2356753961 SWFURVWNOVMIFN-CTNGQTDRSA-N 462.432 4.143 0 1 JIAF O=C(NCc1ccccc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccc3cccnc23)on1 61926830 SESJLSALMVMMPA-NRFANRHFSA-N 476.558 4.069 0 3 JIAF COc1ccc(-c2nc3cnc(Nc4cc(OC)c(OC)c(OC)c4)cc3n2C)cc1OC 82084589 KNZZTRDWYFTMJK-UHFFFAOYSA-N 450.495 4.422 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043559 ZGPNNXYVEDKLAL-DPRQWMOBSA-N 457.574 4.417 0 1 JIAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(Cl)c2)n1 13527748 DMYOKOORJXDYLZ-UHFFFAOYSA-N 466.950 4.401 0 1 JIAF CCCc1nc(CCC)n2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13737978 NCNVKRZFAAPLCX-UHFFFAOYSA-N 454.538 4.173 0 1 JIAF CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3C)C2)cc1 13809655 MOJKBPCWIGIHIP-GOSISDBHSA-N 480.030 4.469 0 1 JIAF Cc1ccc(-c2nc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)c3n2CCCCC3)cc1 20510121 PHDCSWGIRJRRHZ-UHFFFAOYSA-N 471.649 4.133 0 1 JIAF Clc1ccc2c(NCCCN3CCN(CCCNCc4ccccc4)CC3)ccnc2c1 27630373 NRHROGYRKWDATL-UHFFFAOYSA-N 452.046 4.488 0 1 JIAF CNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 28903054 MLYHNVDOBUQIID-UHFFFAOYSA-N 484.583 4.194 0 1 JIAF NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)c2c1N=C(c1ccc(O)cc1)N1CCN=C21 64436863 URIPNJMDKXZTAX-UHFFFAOYSA-N 450.420 4.331 0 1 JIAF NC(=O)CCc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1 71295223 XLIWJFSCQYQXAI-UHFFFAOYSA-N 486.551 4.281 0 1 JIAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82125130 GSESXWSDLMQRRG-NRFANRHFSA-N 488.544 4.158 0 1 JIAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143379 LVLORXAWTSFVGG-QFBILLFUSA-N 454.571 4.078 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C 95692669 XLOJZIOISXYGBL-ISJBWFOZSA-N 496.652 4.223 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95873702 RAWZOMADNBLKCK-ZNZIZOMTSA-N 478.543 4.483 0 1 JIAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H]1CO 95877590 VUNAXGILTXVIFK-IEZKXTBUSA-N 470.541 4.194 0 1 JIAF CN(C)C(=O)CN1CCC(c2ccc(Nc3nc4c(-c5cccc(N(C)C)c5)cccn4n3)cc2)CC1 96169865 YGCBKXMSJGVSNG-UHFFFAOYSA-N 497.647 4.474 0 1 JIAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3noc(CF)n3)cc2F)CC1 103225271 MBENLYQROBDXOZ-HSZRJFAPSA-N 469.536 4.077 0 1 JIAF C[C@H](Nc1cccc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737352 CFKIDVSIVXEAHH-HNNXBMFYSA-N 455.942 4.158 0 1 JIAF C=C/C=C/CNC(=O)c1nc(CC(=O)c2nc(/C=C/c3ccc(OC)c(OC)c3)oc2C)oc1C 148110209 UITIGNAMFIILBO-DCXZXJRMSA-N 477.517 4.364 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O 169312686 YDLFOIGNTJLJKH-UHFFFAOYSA-N 467.569 4.150 0 1 JIAF O=C(c1ccncc1)[C@H]1C(=O)c2ccccc2[C@@H]1[C@]1(O)c2ccccc2C[C@H]1[C@@H](O)c1ccncc1 195517980 DPCWJOJSRMXKQG-DJNSEWAMSA-N 476.532 4.049 0 1 JIAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2CCC(C(F)(F)F)CC2)cc1F 225228221 GMDDGOLEGJNWEX-UHFFFAOYSA-N 478.508 4.131 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CCc4ccccc4)n3)C2)cc1 261126959 KKSKHQOWNAADSN-NBGIEHNGSA-N 459.594 4.010 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cccc3ccccc23)C1 299874116 AVUKNJMQQQEVEO-JHMXWDHMSA-N 461.949 4.322 0 1 JIAF CCc1cc(O)nc(SCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)n1 586967082 UIKDUXXPGJOWND-UHFFFAOYSA-N 475.983 4.367 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@@H]5C(F)(F)F)[nH]c4c3)cc2)CC1 587093929 VAVYBEBTTYJYSQ-OALUTQOASA-N 457.500 4.228 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(C[C@H](N)c3ccc(Br)cc3F)nc2c1 587142836 NCOBHBIXPRAHJM-ZDUSSCGKSA-N 471.124 4.256 0 1 JIAF CC(C)Oc1cc2nc(-c3nccnc3I)[nH]c2cc1Br 587186729 QQJIXJGWZDNDOS-UHFFFAOYSA-N 459.085 4.174 0 1 JIAF Brc1ccc(Br)c2[nH]c(-c3nccnc3I)nc12 587186852 WYMLRHPUBBMZBB-UHFFFAOYSA-N 479.901 4.150 0 1 JIAF CCC[C@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587448994 NZHHUTFZTMJXFP-PXDATVDWSA-N 451.544 4.485 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)O)c(Br)c2)N1 587675251 ADPJWZJDQQFVGN-DYBLOJMWSA-N 473.136 4.438 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587763436 ZAXAGRINFVIVMN-IGCHPXFFSA-N 461.375 4.407 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809862 RILXWUUNOTWYOA-XMHCIUCPSA-N 464.331 4.162 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Oc3ccccc3)cc2)(C(O)O)N1 587828687 USGVLTANDNYDQP-FATZIPQQSA-N 458.327 4.469 0 1 JIAF COc1cccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)c1 653899395 QZLNMGWPYYMSQG-PUHDZGQXSA-N 471.619 4.107 0 1 JIAF O=C(O)CCCCC[C@]1(c2cc(F)c(F)c(F)c2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962903431 USSTXDSFYHACGO-AOMKIAJQSA-N 457.395 4.260 0 1 JIAF C[C@]1(c2cc(F)c(I)cc2Br)NCCc2ccc(O)cc21 963353879 USNFEVIRBCYIJR-INIZCTEOSA-N 462.100 4.308 0 1 JIAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccccc1 1772571624 OFHDCIOHOVKCCO-UHFFFAOYSA-N 452.493 4.248 0 1 JIAF [C-]#[N+]c1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(=N)N3)c2)nc1 1772580956 WWEZNTGCKLTDTB-KBXCAEBGSA-N 457.334 4.203 0 1 JIAF CCN(CC)c1ccc(C=O)c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)c1 1857547127 JPKHFBMAVTZROH-UHFFFAOYSA-N 476.533 4.091 0 1 JIAF CCOC(=O)[C@@H]1CN(CCn2c(O)nc3ccccc3c2=O)CC[C@@H]1c1ccc(-c2ccccc2)cc1 1857639829 FHKFHTMCQMFFEY-AOYPEHQESA-N 497.595 4.438 0 1 JIAF Fc1cccc(-n2cnc3c(NCc4nc(-c5ccccc5)co4)nc(N4CCOCC4)nc32)c1 1857761495 UVJZFLBLPWQYOO-UHFFFAOYSA-N 471.496 4.058 0 1 JIAF CC[C@H](C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356454651 SENGWVUFOJLNFP-KJOBZORGSA-N 480.730 4.132 0 1 JIAF C[C@@H]1CC[C@](CO)(C(=O)O)[C@H]2[C@H]1[C@@]13CC[C@@](C)(C1)C(=O)C[C@H]3C[C@H]2OC(=O)c1ccccc1 2356646849 QTRWMQJTXIGWNA-DGFKUUIGSA-N 454.563 4.107 0 1 JIAF C[C@H](CC[C@H](O)[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356838758 MCVJTZAENNGXTM-ABRKZPEPSA-N 450.660 4.475 0 1 JIAF CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)o1)N(C)C 2651005 GMLGHRMUFHMIFQ-GOSISDBHSA-N 469.567 4.074 0 3 JIAF CC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1 15936504 LBPBNPOAXMEMQD-UHFFFAOYSA-N 495.589 4.322 0 3 JIAF CC(=O)Nc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cn2c(-c3ccc(C(C)=O)cc3)cnc12 61902788 MANXFDJJSGVUEU-UHFFFAOYSA-N 482.540 4.302 0 3 JIAF CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccccc1 13487459 WBTAHXUCBNIOHJ-WWEDSPNTSA-N 499.655 4.343 0 1 JIAF Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)cc1 15953491 VEINISVGCJHJON-QDPGVEIFSA-N 479.536 4.090 0 1 JIAF biogenic CCn1cc(C(=O)N[C@H]2CCc3cc(OC)c(OC)cc32)c(=O)c2cc(C(F)(F)F)ccc21 26577942 VHLPHYJIMGFGTG-SFHVURJKSA-N 460.452 4.475 0 1 JIAF C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N(C)C 29041334 FCBLJVFIYLTZPQ-OAHLLOKOSA-N 473.562 4.083 0 1 JIAF O=C1O[C@H]2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)[C@@H](c3c(O)c4ccccc4oc3=O)[C@H]12 34803008 YLBOFBHNQGLFGS-CUWPLCDZSA-N 480.428 4.051 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2c(=O)n(-c3cccc(Cl)c3)c(O)nc12 34947960 OCCNZLFPVFTRRK-UHFFFAOYSA-N 488.975 4.139 0 1 JIAF O=C(Cc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 40405353 VJCOAHGJGIGIFQ-UHFFFAOYSA-N 481.323 4.088 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(F)ccc(F)c5[nH]4)CC3)c2c1 45334329 RYZCSZIMMVXIGD-VWLOTQADSA-N 466.532 4.291 0 1 JIAF COC[C@H](Cc1ccccc1)NC(=O)COc1cccc(F)c1C(=O)NCCC1=CCCCC1 49125396 TVEKLQVKIOSECP-QFIPXVFZSA-N 468.569 4.199 0 1 JIAF COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@H](O)[C@@]21O 66112114 ACIXIVSDWSWVDW-UGZNWAIPSA-N 483.358 4.490 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82212623 FYCBGWZUMIUHGS-OWOJNYIWSA-N 498.664 4.085 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@@H](C)N2CCSCC2)[C@@H]1c1ccccc1 100102814 LIIJRQRLWNVHMV-CMUPFOSCSA-N 482.646 4.306 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)CC12Cc1cc3ccccc3cc1C2 100793039 PEUJKQAYBIGLSJ-AXODZLKTSA-N 493.603 4.074 0 1 JIAF OC[C@H](O)CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 115424452 YJTBPEPAQZJTLG-IRLDBZIGSA-N 468.878 4.322 0 1 JIAF Cc1nc(-c2ccccc2F)c2c(N3CCc4nc(C5CC5)nc(C(F)(F)F)c4C3)ncnn12 169711720 HYQNGVMTAJTFSX-UHFFFAOYSA-N 469.446 4.488 0 1 JIAF Cc1nc2ccc(Nc3nc(=O)c(C(=O)NCCC#N)cn3Cc3ccc(Cl)cc3)cc2s1 219547914 OINOSOYRIAGLBW-UHFFFAOYSA-N 478.965 4.250 0 1 JIAF Cc1ccc(-c2c(COc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1 222991864 FHYNQGYUMBDVPR-UHFFFAOYSA-N 452.518 4.064 0 1 JIAF CCCCCC[P@](=O)(O)C[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC 253700374 WJSIFYRATWZJQR-NFBKMPQASA-N 477.586 4.454 0 1 JIAF CCC/C=C/C[C@H]1C/C=C/C=C(C)/C=C/C=C\[C@@H](O)C[C@@H](O)[C@@H](O)/C=C/C=C/C=C/C(=O)N1 255273263 VMKRIAILWBEBLR-LBCXWDQJSA-N 453.623 4.378 0 1 JIAF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 255276093 WJCJHJXJMPLPTI-OGWODVRJSA-N 464.643 4.108 0 1 JIAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299874617 BQMXLRVXFLTCSM-OFEZKSIWSA-N 492.660 4.464 0 1 JIAF NCCC[C@@H]1N=C(c2ccc3ccccc3c2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O 473135475 IIDDMSBKPMOGIT-QHCPKHFHSA-N 496.567 4.106 0 1 JIAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(I)cc2[nH]1 586973131 OBIXPPQGTRPZAV-QGZVFWFLSA-N 451.333 4.278 0 1 JIAF CN1CCN(c2ccc3nc(-c4ccccc4OCC(=O)Nc4ccccc4F)[nH]c3c2)CC1 587154212 MMMILKSJQPQTRT-UHFFFAOYSA-N 459.525 4.138 0 1 JIAF C[C@H](NC(=O)CCC(=O)O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333064 FKCIJWVUGFHQOM-XMILDSSWSA-N 477.488 4.155 0 1 JIAF Cc1nn(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1I 587341541 XYQUPKKHOZRCAB-PZJWPPBQSA-N 492.288 4.459 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CN1C(=O)CS/C1=C\C(=O)OCC)(c1ccccc1)CC2=O 587497424 WCESRXJMFBTIRY-XQAWFANUSA-N 481.570 4.185 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587527772 UPPJXMKAYVQMCK-HHHXNRCGSA-N 481.545 4.070 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(N)cc1C(=O)c1ccc(N)cc12 587747778 RYRBDUPFELDAEW-RULNZOCKSA-N 452.327 4.123 0 1 JIAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587771921 UMQILTQYRYCENV-JCHSIQAQSA-N 485.394 4.280 0 1 JIAF O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@H]2c3ccccc3C[C@H]2O)c1=O 653854365 APRXHFFEQNLSIM-CABCVRRESA-N 456.342 4.134 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(C(=O)N2C)c2ccsc2CCN1Cc1cccn1C 962397636 KHELFJWEKDDQNS-QFIPXVFZSA-N 456.409 4.436 0 1 JIAF C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c2ccccc21 962894462 JIGVYKKZIKWODF-ZGVCLYJRSA-N 463.553 4.258 0 1 JIAF COc1ccc([C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1CS(C)(=O)=O 962950127 DPKUQPGHSGWGNU-QFIPXVFZSA-N 483.552 4.174 0 1 JIAF COc1ccc([C@@]2(C3CCNCC3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963180469 LVFZCHXHRUBUKL-GAJHUEQPSA-N 498.929 4.218 0 1 JIAF Cc1[nH]c([C@@H]2c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)cc1C(=O)O 963915466 NIVYPLHWCLRUFV-IBGZPJMESA-N 466.929 4.253 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1[C@H]2CC[C@@H]1[C@H]1CNC[C@H]21 1772593615 UWKZMVMWPDEHIV-IDPBPBMLSA-N 454.452 4.263 0 1 JIAF C[C@@H]1CN(c2c(F)cnc3cc(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857580801 WLMJFVYZFFEIAV-OCCSQVGLSA-N 496.896 4.142 0 1 JIAF Cc1cc(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c2cc(Cl)ccc2n1 1857584676 XFSQUQGYBZFQNZ-CJNGLKHVSA-N 492.933 4.312 0 1 JIAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 2356649219 DSXQIXUWAMDIKX-AGTSFRIVSA-N 466.596 4.069 0 1 JIAF CC=C1CN2[C@H]3C[C@@]45c6ccccc6N[C@@H]4[C@H]2C[C@H]1[C@H]3[C@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1 2356782009 CKVGOUASLXKGHJ-GIWHOYLGSA-N 488.584 4.022 0 1 JIAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]23)n1 2356867870 WWZHGGWJBZVVED-AWAHEQQVSA-N 489.576 4.335 0 1 JIAF CCOc1ccccc1C(=O)Nc1ccc2nc(N3CCN(c4ncccn4)CC3)cc(C)c2c1 3650131 WBHGJDQRKHKADC-UHFFFAOYSA-N 468.561 4.311 0 3 JIAF CS(=O)(=O)Nc1cccc(-c2cc(NC=O)c3ncc(-c4ccc(F)c(Cl)c4)n3c2)c1 61902834 RGSJBBBMFYKZMD-UHFFFAOYSA-N 458.902 4.401 0 3 JIAF CC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1 169417584 PXZKPNFHUKOJDS-UHFFFAOYSA-N 484.599 4.013 0 3 JIAF COc1ccccc1[C@@H]1CN2C(=O)CN(Cc3ccccc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2130154 BACYEXQMORHDNZ-PZGXJGMVSA-N 465.553 4.408 0 1 JIAF biogenic Cc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCCC4)cc32)c1 8597361 NIUVJBLSIOUYCK-UHFFFAOYSA-N 460.555 4.224 0 1 JIAF CC(=O)NCCc1c([C@@H](c2ccc(O)cc2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12 13369353 IGHADMRZFBJJIK-VWLOTQADSA-N 481.552 4.290 0 1 JIAF biogenic CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1 13488668 WWACLJMMCUOJJQ-QXTIUPHPSA-N 492.660 4.459 0 1 JIAF COc1ccc([C@]2(O)OC(=O)C(c3cc(OC)c(OC)c(OC)c3)=C2Cc2ccccc2)cc1 13761546 DNBPCNHUCLIRKO-MHZLTWQESA-N 462.498 4.119 0 1 JIAF C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1 14971852 GMITXZKKLJUEMR-CYFREDJKSA-N 489.632 4.279 0 1 JIAF O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)[C@@H](CCc2ccccc2)C1)C(F)(F)F 25982414 RTOXSJOYXMFDNR-FQEVSTJZSA-N 464.513 4.083 0 1 JIAF C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(Cl)c1)C2=O 28884413 JNUDETUORAXZRT-KRWDZBQOSA-N 453.970 4.131 0 1 JIAF CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4cccc5[nH]cnc45)CC3)CC2)cc1 29481648 SJAZZRHNMWEHRA-UHFFFAOYSA-N 487.648 4.260 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2Cl)n2nccc2N1 34393573 BSJUVEYUXCWSQM-HSZRJFAPSA-N 451.933 4.313 0 1 JIAF CO[C@H]1CCCN(Cc2c(C)[nH]c(=O)c(I)c2Oc2cc(C)cc(C)c2)C1 45302536 YSVCVXNGQGRWTP-INIZCTEOSA-N 482.362 4.308 0 1 JIAF O[C@@H](COc1ccccc1)CN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 64539744 BUXFQVNMHIACMH-HXUWFJFHSA-N 464.566 4.059 0 1 JIAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCc3cccs3)c2cc1OC 82125103 WCTRXDKYHRYGFN-FQEVSTJZSA-N 450.564 4.490 0 1 JIAF CC(C)[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1 95584960 VDYMRLACVCZJOF-STNUOMRGSA-N 451.655 4.078 0 1 JIAF CC(C)C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1 95585265 SOOKXIKPSHUFST-FXKZTYDZSA-N 465.682 4.468 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@@H]1C 95864714 PRIYVIVOOHHDTI-BVFVYWQFSA-N 497.636 4.164 0 1 JIAF Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 100281367 ISDUYGMMVFFVGB-VQTJNVASSA-N 482.005 4.285 0 1 JIAF COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c4ccccc4nc-3c2O)cc1 100705518 DFRLXWVVPZDWHR-UHFFFAOYSA-N 463.544 4.427 0 1 JIAF Cc1ccc2nc(NC(=O)CSc3nnc(-c4cc5ccccc5oc4=O)o3)sc2c1 103186146 IUXXFZHLKKAXKV-UHFFFAOYSA-N 450.501 4.492 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H](C)Cc1cccnc1)CC2 143968549 JHMQLSDKCNXXMP-KRWDZBQOSA-N 462.521 4.287 0 1 JIAF COc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 167071235 NZHAPGVRFAQOFK-GUYCJALGSA-N 450.482 4.388 0 1 JIAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1 586891183 NIZCITZVXLGZHA-IBGZPJMESA-N 463.437 4.170 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cncc(Br)c2[nH]1 586938632 XDRJCNHXBLXMGI-CQSZACIVSA-N 469.430 4.110 0 1 JIAF COc1cc2nc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)c(OC)c3)[nH]c2cn1 586994911 DWTIBOFNZHPASN-UHFFFAOYSA-N 483.322 4.422 0 1 JIAF Cc1ccc2c3c(cc(-c4cccc(S(=O)(=O)NCCC(=O)O)c4)nc13)-c1ccccc1C2=O 587103323 WDZWCLCPTVBXJM-UHFFFAOYSA-N 472.522 4.175 0 1 JIAF CN(C)CCOc1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107026 HGIYHCDLMGNRTP-IBGZPJMESA-N 482.528 4.048 0 1 JIAF FC(F)(F)c1ccn(Cc2cc(-c3nc4c(Cl)ncc(I)c4[nH]3)no2)n1 587119491 YFPQOHJUORWDCF-UHFFFAOYSA-N 494.602 4.135 0 1 JIAF C[C@]1(c2ccc(N3CCCS3(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587372687 FXISTALYXRTJFJ-ILBGXUMGSA-N 467.518 4.346 0 1 JIAF COc1ccc([C@@H]2Oc3ccc(C)cc3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1OC 587415090 YOOPIBUSNFGXJE-IGKIAQTJSA-N 459.498 4.466 0 1 JIAF COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587528177 XUTODJQWPDYQOR-MNONBZLLSA-N 489.612 4.232 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)N(C)C=C2OCc2ccccc2)N1 587760088 OBIAUQPSOSWGHP-QKFKETGDSA-N 473.342 4.290 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C(=O)Nc1cccc(C(F)(F)F)c1 587868442 NEROWXRCNPAUSH-UHFFFAOYSA-N 458.318 4.270 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 587873233 WRVYAKSVYXIPRV-UHFFFAOYSA-N 471.554 4.137 0 1 JIAF COc1ccc([C@]2(CCC3OCCCO3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962691232 BMLYLEJWBUQUKL-REWPJTCUSA-N 483.458 4.239 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12c1ccsc1CCN2Cc1ccco1 962707894 PGDPPSRPQQQXQY-MHECFPHRSA-N 460.596 4.415 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 963183118 IOCCCXVALQZIKF-HUUCEWRRSA-N 465.758 4.103 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(OCc3ncon3)cc2)N1 963190943 XCTBURQIFAZPCB-WMZOPIPTSA-N 453.804 4.009 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cc(F)cnc1OC)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796399 PKQCGFHRIAHXIP-DEOSSOPVSA-N 489.503 4.085 0 1 JIAF COc1ccc2c(c1OC)[C@]1(CC(=O)CC(C)(C)C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809521 XAZVGOKOJSEAIS-MUUNZHRXSA-N 474.557 4.427 0 1 JIAF COc1ccc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc1NC(=O)c1cccc(C(F)(F)F)n1 1772585316 VENKGIFSPGHQHW-UHFFFAOYSA-N 492.542 4.488 0 1 JIAF CCN[C@@H](C)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1 1772622301 YOLNKWTXRIRDDB-ZDUSSCGKSA-N 489.914 4.098 0 1 JIAF COC(=O)c1cc2c([nH]c3ccccc32)c([C@H](NCc2ccc(C)cc2)c2nnnn2C(C)(C)C)n1 1857535618 ZBOLRXAEDBWZGT-DEOSSOPVSA-N 483.576 4.432 0 1 JIAF CC(C)(C)C1CCC(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)CC1 1857576113 VSSIHLMABBTTIL-UHFFFAOYSA-N 474.627 4.017 0 1 JIAF COc1ccc(OC)c2c1C[C@H]1c3cc(Cc4ccc(S(C)(=O)=O)cc4)sc3CCN1C2 1857756645 KWIZYAKUMWMYAD-QFIPXVFZSA-N 469.628 4.415 0 1 JIAF COc1cc2nccc(Oc3cnc(CC(=O)Nc4cnn(C(C)C)c4)c(OC)c3)c2cc1OC 1857760893 RWOUESXTVRIRCN-UHFFFAOYSA-N 477.521 4.407 0 1 JIAF C[C@@H]1C(=O)C[C@@H]2[C@H](O)CCC(C)(C)[C@@H]2C1=CC[C@@H]1[C@H](O)CC[C@@H]2OC(C)(C)[C@@H](O)CC[C@@]21C 2356329257 ABGNAICVJIMFGN-OKFLCYIPSA-N 462.671 4.421 0 1 JIAF CC(C)[C@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)C(Cl)=Cc1ccccc1 2356436978 CEKHKHUEAISXDF-FRYLVIRRSA-N 476.997 4.332 0 1 JIAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)[C@@H]1c1ccc2ccccc2c1 61958926 SDGSDLZJMXECIV-HSZRJFAPSA-N 454.523 4.159 0 3 JIAF COc1cccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)c1 3648358 SGJLVNUBWLQFMS-UHFFFAOYSA-N 466.540 4.001 0 1 JIAF CC[C@@H](c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 3819766 ZIYJFJXAZHKQHG-QHCPKHFHSA-N 492.023 4.448 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1 4080783 RPJPSWRZMUGPRY-VPUSJEBWSA-N 491.563 4.360 0 1 JIAF CC(=O)N1CCC[C@@H](COc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)C1 13744302 NSVGIITTZNEHBU-OAQYLSRUSA-N 491.588 4.085 0 1 JIAF CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NCc4ccc(-c5ccccc5)cc4)CO[C@@H]23)cc1 25237908 NVOISFKQFKSRQL-YAOOYPAMSA-N 472.541 4.429 0 1 JIAF biogenic COC(=O)[C@H](Oc1nc(OC)cc(OC)n1)[C@](C)(Oc1ccc(SC)cc1)c1ccccc1 26254181 RDRXGODJFLFYPJ-XUZZJYLKSA-N 470.547 4.131 0 1 JIAF COc1cc(OC)c2c(c1)c(C(=O)N[C@H]1C(C)(C)[C@@H]3CC[C@@]1(C)C3)c(C)n2CCN1CCOCC1 26484732 BMYHCXBZNSSQFT-QARQZZDGSA-N 483.653 4.244 0 1 JIAF O=C(S[C@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(Br)cc1)c1ccccc1 27309743 JQTULICRTAABED-ZWKOTPCHSA-N 490.375 4.040 0 1 JIAF CN(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1 29132619 VLYDDRYGRILLIL-UHFFFAOYSA-N 472.010 4.037 0 1 JIAF CC(C)(Oc1ccccc1S(C)(=O)=O)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242506 KPGQJOKTAACSPX-XLUHQYITSA-N 489.590 4.184 0 1 JIAF CC(C)n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 40845177 QLDUYEGHUZFKMQ-AWEZNQCLSA-N 458.506 4.298 0 1 JIAF Cc1cc(C)cc(Sc2c(Cn3ncnc3C)c(C)[nH]c(=O)c2I)c1 45285855 LHWMIVDYGKDGGA-UHFFFAOYSA-N 466.348 4.004 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 95681109 JIQMGVTUKPZWRD-MPCDZSKCSA-N 485.600 4.180 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H](C)NC[C@@H]1C 95687634 SPDOCRXYVWWQQN-DMPWYTOCSA-N 474.989 4.078 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1)[C@H](C)CO2 95690178 PEHKQIRDOAVSKY-YPCDYVTLSA-N 481.637 4.431 0 1 JIAF O=C(OC[C@@H]1[C@H]2c3ccccc3O[C@]1(CO)N=C1SCc3ccccc3CN12)c1ccccc1 95784832 VZMBTQHARYMWFA-GYZWWNDVSA-N 472.566 4.401 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3)c1 95878474 GOEUWFZHYVBWOV-HRNNMHKYSA-N 461.606 4.312 0 1 JIAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H](c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1 96931792 SJQDVJCFBSNWDH-HHHXNRCGSA-N 485.632 4.411 0 1 JIAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C(F)(F)C(F)(F)F)c1 114344995 MNGNUDIQTBWWNA-JTQLQIEISA-N 453.371 4.038 0 1 JIAF COc1cc2c(Nc3cc(F)c(Br)cc3F)ncnc2cc1OC[C@H]1CN(C)CCO1 114820767 HKHCOFOLZLSONC-GFCCVEGCSA-N 495.324 4.132 0 1 JIAF CCCS(=O)(=O)NCCOc1cc2c(cc1F)CCN[C@@H]2C1(c2ccc(Cl)cc2)CCC1 114980145 LEHDJJSKQYYJKX-QHCPKHFHSA-N 481.033 4.496 0 1 JIAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N[C@H](C)CC(C)C)nc3n2)cc1CO 138666845 NWCLBLYNUXXING-MSOLQXFVSA-N 465.598 4.264 0 1 JIAF OC[C@@]1(CCCCc2ccccc2)C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 169365356 SKIDMCPEQHYTLO-GPNHWPESSA-N 489.656 4.204 0 1 JIAF Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCC(O)CC3)cc2F)cn1 224781339 RJVYCSRVHBORCT-UHFFFAOYSA-N 460.431 4.148 0 1 JIAF COc1cc(Nc2nc3n(n2)[C@H](c2ccccc2)CCN3CC(C)(C)O)ccc1-n1cnc(C)c1 299835467 WHVYNJMAHPWJFG-NRFANRHFSA-N 473.581 4.095 0 1 JIAF C[C@H](CCCOS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 299848299 KZXZJLDTHHTPQW-GKYRTVBUSA-N 458.661 4.213 0 1 JIAF Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)nc13)-c1ccccc1C2=O 587101238 DPYCAFSVUQSSIC-UHFFFAOYSA-N 470.550 4.443 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(I)c1O 587570270 OALZISMRBLHRBX-OXJNMPFZSA-N 460.223 4.405 0 1 JIAF COc1nccc(I)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573189 YHTAMUNILRRKGH-QFBILLFUSA-N 475.238 4.103 0 1 JIAF Cc1ccc([C@@]2(c3c(N)nc4n3CCC4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587585687 FVSKUOWXRWUYNT-WXVAWEFUSA-N 453.498 4.331 0 1 JIAF CCOC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587594658 LWUTVWVCKAHCOV-DHLKQENFSA-N 450.443 4.046 0 1 JIAF COc1ccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587739641 BUUZEOAWOCTEDH-XUSGNXJCSA-N 451.336 4.384 0 1 JIAF COCCOCCOCCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587794064 NTLWXMZIRCRYON-QMHKHESXSA-N 482.390 4.270 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587840130 JPWYGZZVWHLIAE-HNNXBMFYSA-N 467.404 4.111 0 1 JIAF COc1cc(C=O)ccc1OC[C@@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730960 PUEVPFFQJUHCDP-BWKNWUBXSA-N 469.459 4.476 0 1 JIAF COc1ccc2c(c1)[C@](CN1C(=O)CCC1=O)(c1cc(C)n(Cc3ccccc3)c1C)N[C@H]1CC[C@H]21 962991003 CTCNBZDERHAZDH-XWJWOQKWSA-N 483.612 4.404 0 1 JIAF CCOC(=O)CCC[C@@]1(C(F)(F)F)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963147278 YYTCIYCZCZDODY-DEOSSOPVSA-N 494.510 4.476 0 1 JIAF CC(C)(C)C(=O)N1CCC2(CC1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963412689 FKJAROIIIQRITF-QFIPXVFZSA-N 473.573 4.183 0 1 JIAF COc1cc([C@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(F)c1N 1857769578 IQHJYKGEIDRQLC-AWEZNQCLSA-N 468.495 4.487 0 1 JIAF CC(=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)CO 2356602789 LYMCCADDHDZEQJ-BVCMAEDNSA-N 492.741 4.444 0 1 JIAF CC(=O)O[C@@H]1[C@H](C)C=CC(C)(C)C(=O)C[C@H](O)C(C)=C[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O 2356604758 FXSRXIVXXGEOIQ-UQGCFURXSA-N 498.616 4.029 0 1 JIAF CC(=O)O[C@@H]1C[C@H](C(C)C)[C@@H]2[C@H]3O[C@@H](CC(C)=CCC[C@]3(C)OC(C)=O)[C@@H]2[C@@]1(C)OC(C)=O 2356796048 MTJWETZSQLPIOA-FRXBBAFCSA-N 464.599 4.368 0 1 JIAF CCc1nc2ccc(C(=O)NCc3ccccc3OC)cn2c1N(C)C(=O)Cc1ccccc1 61930062 DGBKUYSLAJDXHY-UHFFFAOYSA-N 456.546 4.041 0 3 JIAF COc1ccc([C@H]2[C@@H](C(=O)N3CCC(C(N)=O)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 4176675 HGCQMELUMXCAEU-UIOOFZCWSA-N 489.616 4.033 0 1 JIAF COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N23)ccc1OC(C)C 15954716 WFFLSZLDOYIXSH-AMGIVPHBSA-N 475.589 4.305 0 1 JIAF biogenic O[C@H](CNc1ccccc1)CN1CCN(CC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22926431 WRCWEDYPROLWQX-AREMUKBSSA-N 451.561 4.187 0 1 JIAF CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O 28128730 GEVABPTUVMJNDH-SVBPBHIXSA-N 485.628 4.173 0 1 JIAF Cc1cc(Cl)ccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CCN(C)C3)C2)s1 28461230 XWEHIMBNPZBRQG-MOPGFXCFSA-N 475.058 4.279 0 1 JIAF NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccnc5)c(Cl)c4)c23)CC1 28903166 VTBGXVHIEWGJBV-UHFFFAOYSA-N 463.973 4.023 0 1 JIAF CCN[C@@H](C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 36435935 FVOXBJLRXMOOSR-NYHFZMIOSA-N 490.000 4.387 0 1 JIAF Cc1ccc(C(=O)Nc2ccc(CN(C)C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 38245822 KRPOQNQXWILNNL-MHZLTWQESA-N 491.542 4.137 0 1 JIAF Cc1cc(C)c(COc2cc(NC(=O)Cc3ccncc3)ccc2N(C)S(C)(=O)=O)c(C)c1 45288405 KGWJRRWGQWOUQA-UHFFFAOYSA-N 467.591 4.163 0 1 JIAF COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC[C@H](N(C)C)C1 60325920 ADGNYVSGEVQHLZ-HNNXBMFYSA-N 452.498 4.325 0 1 JIAF CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)Cc3n[nH]nc3-4)c(-c3ccncc3)[nH]2)cc1 64415830 SXHGHJDUEYJWBZ-UHFFFAOYSA-N 463.545 4.435 0 1 JIAF COC(=O)[C@@H](NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1)C(C)C 82070375 CWAQLDNOJCVNJQ-NRFANRHFSA-N 496.589 4.127 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C 95687112 ZAYQWEGXMJCZSW-BUEREQSYSA-N 493.648 4.084 0 1 JIAF O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccc2nccn2c1 96282761 SIOIYEHCPYNIAK-UHFFFAOYSA-N 459.449 4.116 0 1 JIAF Cc1nn(C)c(C)c1[C@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1 117513207 VZJOTTKLMKQRID-ZDUSSCGKSA-N 486.498 4.261 0 1 JIAF C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CCCC3)cc2)ncc1C(F)(F)F 118162074 UVKIWKFJDSCWJY-CHWSQXEVSA-N 459.490 4.103 0 1 JIAF CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(C)c1 146069180 LYXGFTQHOSIQIL-UHFFFAOYSA-N 471.439 4.285 0 1 JIAF COCc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696102 CWLPUGYCZCEVRS-DHIUTWEWSA-N 464.587 4.215 0 1 JIAF Cn1cnc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)c1 169710494 UDQHKGRLNPNKFC-FQEVSTJZSA-N 482.587 4.214 0 1 JIAF CCOC[C@H]1C(=O)[C@H](O)[C@@H](/C(C)=C\C=C\[C@@H](C)/C=C\CC(C)C)[C@@H](OC(C)=O)[C@@H]1OCC 238785856 LOEJJWVCTRZRSV-BGRBCEIZSA-N 450.616 4.277 0 1 JIAF CC1(C)OC(=O)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586905962 GXNNPNSIJFLGPN-AWEZNQCLSA-N 453.442 4.192 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(C(=O)O)cccc5[nH]4)[nH]c23)cc1 586953214 KGXADPRMIBBHJS-UHFFFAOYSA-N 462.487 4.219 0 1 JIAF C[C@]12CC[C@H]3[C@@H](C=CC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 587563428 TXBPLHJQTJOHRD-JMNHKPIWSA-N 459.546 4.470 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(OC)c3F)c(=O)c3ccccc23)c(O)c1 587667625 RAJMYANXWCECSS-UHFFFAOYSA-N 461.493 4.452 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587680895 IINPWQRBXFAIJX-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587768700 MDWADMLEKDCDPX-YLOOVGJNSA-N 468.411 4.404 0 1 JIAF COc1cc(OC)c2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(C(=O)O)[nH]c2c1 587808549 ZQAFOBXCNRGDRA-ZRNGKTOUSA-N 463.303 4.409 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587840699 MPDYTQUDXSTITK-RNODOKPDSA-N 455.393 4.074 0 1 JIAF CCOc1ccccc1[C@]1(CCCCC(=O)O)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962636102 OYIAHSNSNAPLLL-HXOBKFHXSA-N 481.467 4.471 0 1 JIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)C1([C@H]3CC[C@H]1CN(C1CC1)C3)N2C(=O)OC(C)(C)C 962700280 AIZTXCLIISYNKL-QSAFDGGLSA-N 470.585 4.176 0 1 JIAF Cc1cccc2c1C1(C=CN(c3ccc(N)cn3)C=C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963857361 ZFEHWDVOBCXTTF-HXUWFJFHSA-N 462.550 4.352 0 1 JIAF c1ccc(CCN2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1772586442 ZEIBSGCMGHPJJP-UHFFFAOYSA-N 480.660 4.494 0 1 JIAF Cc1c(OCc2ccccc2)cccc1N1CCN(CC(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1 1857603346 PVTOPRSOMIQYRX-NDEPHWFRSA-N 498.671 4.087 0 1 JIAF NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCN(C(=O)Nc1ccccc1Cl)C2 1857621090 GRBGLGRHRLHLFI-UHFFFAOYSA-N 472.929 4.482 0 1 JIAF COc1cc(CC[C@H](O)C[C@H](O)CCc2ccc(O)c(OC3CCCC3)c2)cc(OC)c1O 2356371646 NHKAFDNTTZDMTL-UXHICEINSA-N 460.567 4.114 0 1 JIAF CC(C)C=CC(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1c1ccccc1 2356542673 BCKFBSQASKVSKD-DOEKTCAHSA-N 489.616 4.135 0 1 JIAF COc1ccc(C(F)(F)F)cc1NC(=O)[C@H](OC(=O)CNC(=O)c1ccccc1)c1ccccc1 13831770 RUXLRZAULITYLY-JOCHJYFZSA-N 486.446 4.367 0 3 JIAF O=c1[nH]c2ccccc2n1C1CCN([C@H](c2ccnc3ccccc23)c2nnnn2C2CCCC2)CC1 72120392 MWYHRYSJSHLAJY-AREMUKBSSA-N 494.603 4.406 0 3 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@@H]1c1ccc(Cl)cc1 199359657 QZNGVHWXEUKGGX-GOSISDBHSA-N 470.772 4.338 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)cc1OC 4079572 CSPNOPKYYDKRET-NOZRDPDXSA-N 479.602 4.282 0 1 JIAF COc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cc1C(=O)N(C)C 13474033 GAEBEPXLMSRMNB-UHFFFAOYSA-N 456.449 4.247 0 1 JIAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccncc3c2)n1 13527787 RTIPPPQSZNJPDC-UHFFFAOYSA-N 483.553 4.296 0 1 JIAF CC1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1 14969885 PFZGYKJSYVRLLH-HUASUHLISA-N 456.671 4.489 0 1 JIAF COc1ccc(N(C(=O)c2ccccc2)[C@@H](C(=O)N[C@@H](C)CN(C)C)c2ccccc2F)c(OC)c1 40914047 MZAHUXATQGDNPE-AFMDSPMNSA-N 493.579 4.297 0 1 JIAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC 82143248 HJGJGSDFIMBADP-BEFAXECRSA-N 454.571 4.300 0 1 JIAF CC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 82197892 KUTMUEYCVNCJLI-TYIRCOKMSA-N 490.648 4.136 0 1 JIAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95708608 ARPVQNNZXVCKKV-KNKIVDTISA-N 464.672 4.000 0 1 JIAF O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95873873 UUKGUSUARHZAIY-TWJOJJKGSA-N 460.553 4.344 0 1 JIAF CNc1nc(-c2ccc(CCN3CCN(c4nc5ccccc5nc4OC)CC3)cc2)cs1 98085118 UNQCLZUXWFLOIO-UHFFFAOYSA-N 460.607 4.168 0 1 JIAF Cc1cc2c(c(N3CCN(CC[C@H]4CC[C@H](CC(=O)C5CCOCC5)CC4)CC3)n1)CCO2 100636960 XUCQNSSGEPPIHB-SZPZYZBQSA-N 455.643 4.029 0 1 JIAF O=C(Nc1ccc(Cl)cc1Cl)C1=C(O)N(S)S(=O)(=O)c2cc(Cl)sc21 102218879 HDRGFGWVSLOSDL-UHFFFAOYSA-N 457.769 4.423 0 1 JIAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1 102695103 RQYKYUKALTUHLV-OAQYLSRUSA-N 457.530 4.444 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1Cc3ccccc3CO1)CC2 144144051 IZTZLFVVPHRPGX-AREMUKBSSA-N 475.516 4.155 0 1 JIAF Cc1cc(Nc2ncc(F)c(C)n2)cc(-c2cnc([C@@](O)(CO)C3CCC(C(=O)O)CC3)s2)c1 144619566 NGTDTLVCPZGNBK-NQVMDJNJSA-N 486.569 4.171 0 1 JIAF O=C(NC[C@H]1CCCO1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 169295853 LFFFJPMGQIDTBH-YCPHGPKFSA-N 473.293 4.215 0 1 JIAF O=C(O[C@H]1C=C[C@@H](n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1cc(Cl)cc(Cl)c1 169324082 PQZKFSBOCBYNFA-UXHICEINSA-N 457.313 4.092 0 1 JIAF Cc1ccc(-c2nn(C(C)C)cc2CNc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 169343957 GECIRLPGUAPKFJ-UHFFFAOYSA-N 468.623 4.381 0 1 JIAF C[C@@H](CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 169621731 QZONSSHZQMQWEL-HGXPKMIBSA-N 450.660 4.475 0 1 JIAF Cc1cc(CC(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(OCC5CC5)c4)C3)cc2)on1 169709569 VJMGIYOSIPGFQH-CYFREDJKSA-N 476.577 4.244 0 1 JIAF COc1cc([C@@H]2N[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3CC(C)C[C@@H]2C3=O)cc(OC)c1OC 195521824 WZXNLIIUQBAZJK-MQQADFIWSA-N 485.577 4.355 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1[C@@]21N=C(N)N2CCON=C21 198785205 BAEJTNUKAFJBAL-VZTJNBFISA-N 468.960 4.447 0 1 JIAF Brc1cnc(Nc2ccccc2N2CCOCC2)nc1Nc1cc(C2CC2)[nH]n1 203005321 CYYTVNOWOSIATK-UHFFFAOYSA-N 456.348 4.163 0 1 JIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c(C2(C)CCOCC2)nc1C#N 218958243 YKXXFGQNTHNAEL-UHFFFAOYSA-N 465.557 4.436 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(Cl)c(F)c2)cn1 221681720 RJKUDZZRLBWLPG-JQWIXIFHSA-N 452.824 4.062 0 1 JIAF N#Cc1ncc2nc1OCCC=CCOc1ccc(CCCO[C@@H]3CCCCO3)cc1NC(=O)N2 253656193 USWZBRIDHWDDCN-HSZRJFAPSA-N 479.537 4.186 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@@H]2c2c(F)cccc2Cl)cc1 299855261 AVFSLFVPCVAWQW-OPAMFIHVSA-N 457.914 4.101 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 299881368 NWSUTGGTLAPTAZ-HHPVDLARSA-N 480.649 4.206 0 1 JIAF COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3ccc(C)cc23)n1 473114076 LUVNFYAXRUONTR-UHFFFAOYSA-N 453.296 4.110 0 1 JIAF Brc1cc(/C=C/c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc2c1OCCO2 587000198 GXYNPNYMEKQYKG-DUXPYHPUSA-N 456.340 4.099 0 1 JIAF Cc1cc(Br)c2[nH]c(CCN3C(=O)COc4cc(Br)ccc43)nc2c1 587001392 YVCNLXLEIZOTTD-UHFFFAOYSA-N 465.145 4.364 0 1 JIAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c(O)nc(O)nc2[nH]1 587117083 DKQHOVOVBZNVMQ-SSDOTTSWSA-N 465.461 4.092 0 1 JIAF Cn1nc(-c2nc3nc(Br)c[nH]c-3n2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587129780 GIHAQMFMNCCTPA-UHFFFAOYSA-N 472.253 4.284 0 1 JIAF COC(=O)c1ccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2c1OC 587141910 ZBDCBRPNHPFRKB-KRWDZBQOSA-N 483.949 4.216 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1 587184770 VVBKGCUFBRDBJW-YFHOEESVSA-N 481.359 4.416 0 1 JIAF C[C@]1(c2ccc(NC(=O)/C=C/C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337414 PFGSQVRIFWVJGI-LWVKCIMDSA-N 461.445 4.385 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1cccs1)([C@H](C)N1CCN(C(=O)OCC)CC1)CC2=O 587494320 KYVCLFNOPWZFSB-SSOJOUAXSA-N 472.607 4.430 0 1 JIAF COC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517427 MYDHDCKHRSPBRD-AMGIVPHBSA-N 463.530 4.101 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(I)c1O 587570271 OALZISMRBLHRBX-OXQOHEQNSA-N 460.223 4.405 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)Oc3ccc(Br)cc32)N1 587684401 PMYACMMLXDBERP-DYBLOJMWSA-N 455.121 4.438 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)([C@@H]2CN(C)CCO2)N1 587697579 HEUDEPMWVSSAAK-UBWHGVKJSA-N 453.783 4.350 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(C[C@H](N)C(=O)O)cc2)N1 587745033 IZRPWQXFNHQLFP-WJGUHTKASA-N 483.381 4.369 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1-n1c2nc2ccccc2c1=O 587793151 QJPTXHPDSJMKNU-RZFZLAGVSA-N 462.322 4.427 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]32)N1 587836615 AUVQBJMRTFPYPV-JKUKCFDOSA-N 488.353 4.341 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)c(S(N)(=O)=O)c2)(C2CC2)N1 587840645 MCNVXRWFLZXIGD-OVWNDWIMSA-N 473.795 4.077 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587841174 QJHLNSVOVNKVBT-MGNBDDOMSA-N 461.784 4.077 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1[nH]nc(Br)c1Br 587869709 PMJNWTNQLNHHCQ-UHFFFAOYSA-N 458.085 4.025 0 1 JIAF COc1cccc([C@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(C(=O)O)cc2)c1 653755651 NFAOTHFCMQTMIR-HSZRJFAPSA-N 450.516 4.153 0 1 JIAF C=C1NC2=C(C(=O)N1CC(=O)c1ccc(Cl)cc1)[C@H](CC)c1c(c3ccccc3oc1=O)O2 957602579 JFHCVIYIEDZUJS-MRXNPFEDSA-N 462.889 4.330 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1 1772593686 YCTAIOCYBKBPLL-MRXNPFEDSA-N 480.393 4.144 0 1 JIAF Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2cncc(Br)c2)cc1 1772645963 BGPRJAKFLCWTBL-UHFFFAOYSA-N 456.369 4.165 0 1 JIAF O=C(Nc1ccc(Oc2ccnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O 1857651252 HJFLVMBTWIJCNF-UHFFFAOYSA-N 459.412 4.432 0 1 JIAF CCOC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=NC1CCN(C)CC1 1911574151 WBMRWOHWNXIYLL-UHFFFAOYSA-N 475.376 4.414 0 1 JIAF CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1 1911586045 MVDAZBJCOWDKRR-UHFFFAOYSA-N 470.533 4.211 0 1 JIAF COC(=O)[C@H]1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC[C@H]1c1cc(OC)c(O)c(OC)c1 2356439482 SIGBUVLRAYETSQ-AFMDSPMNSA-N 492.524 4.322 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@@]12C 2356585265 KINGYHPWIGODKK-AODNEYRWSA-N 492.741 4.442 0 1 JIAF COc1cc(CNC(=O)Nc2nc([C@@H](N)Cc3ccc(Cl)cc3)cs2)cc(OC)c1OC 61907829 JXGLPSJPWFLICW-INIZCTEOSA-N 476.986 4.387 0 3 JIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 768019 MHNRCBBMMRJSTN-UPVQGACJSA-N 455.986 4.004 0 1 JIAF O=C([C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F)N1CCOCC1 772157 LNVCGPCEIZXAQZ-HKUYNNGSSA-N 467.722 4.192 0 1 JIAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3ccc(Br)c(C)c3)cc2C[C@H]1C 8595220 UKEJDCLUYWYEBI-OAHLLOKOSA-N 493.423 4.248 0 1 JIAF CC(=N)N1CCC(Oc2ccc3[nH]c(C)[n+](Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 9998609 JABMRQOJSAZJAD-UHFFFAOYSA-O 455.586 4.090 0 1 JIAF in-vitro COc1cccc(-c2nc(SC[C@H]3C[C@](C)(O)CC(=O)O3)[nH]c2-c2cccc(OC)c2)c1 13730492 FCSIECLFLLQTBR-DVECYGJZSA-N 454.548 4.310 0 1 JIAF COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C(C)C)CC(=O)N23)ccc1OC(C)C 15954868 WVTCFVMWLOOPDX-RLWLMLJZSA-N 461.562 4.057 0 1 JIAF biogenic CC[C@H](COC)Nc1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br 28087157 WQVHJSIPZNIRQL-OAHLLOKOSA-N 462.392 4.150 0 1 JIAF Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N(C)CCO)c34)cc2C)cn1 29129633 RHKOFLSVENLYDP-LJQANCHMSA-N 487.560 4.396 0 1 JIAF CN1C[C@@H](COc2ccc(C(=O)n3ccc4c(CC(=O)O)cccc43)cc2)Oc2ccccc21 34309619 BTHUBRJFQVQARS-NRFANRHFSA-N 456.498 4.233 0 1 JIAF CNc1nccc(-c2ccc(C(=O)N[C@@H](Cc3ccc(Cl)cc3Cl)CN(C)C)s2)n1 36144135 MEXFHCBCJNTBDV-HNNXBMFYSA-N 464.422 4.456 0 1 JIAF CC(C)Oc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1 40935652 VFSYNAOOMIOLQC-UHFFFAOYSA-N 471.964 4.409 0 1 JIAF Cc1cccc2[nH]c(-c3cccc(-c4ccc(CNCCNC(=O)c5ccnn5C)cc4)c3)nc12 45201903 KGPJFIQYVMDDSR-UHFFFAOYSA-N 464.573 4.458 0 1 JIAF Cc1cccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc(-n3cnnn3)c2)c1 45354934 CGBDCJHJBMPOAL-UHFFFAOYSA-N 452.562 4.032 0 1 JIAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@@H](O)c1cccc(Cl)c1 72110983 VKDBRLDNTFRIKM-QFIPXVFZSA-N 495.384 4.048 0 1 JIAF O=C(OCc1cn([C@@H]2CN(C(=O)C3CCCCC3)[C@H](c3ccccc3)C[C@@H]2O)nn1)c1ccccc1 72138459 GMYBBXASCJFCTF-NXCFDTQHSA-N 488.588 4.091 0 1 JIAF O=C(N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1)N1CCCC[C@@H]1CO 73277494 PETIOPIGUYFRJV-YLJYHZDGSA-N 450.366 4.145 0 1 JIAF CN(C)CCCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82086218 MSOLYWZTEQYBRZ-JOCHJYFZSA-N 496.633 4.087 0 1 JIAF CC[C@@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82208104 GMZMWOMGXRMLHW-OAQYLSRUSA-N 460.578 4.325 0 1 JIAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc2c(ccn2C)c1 84670589 LNVDKUIGADOALA-UHFFFAOYSA-N 464.591 4.179 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95691965 UTSKQZKBDSTIJA-HKARXFIJSA-N 489.016 4.420 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N[C@H]2CO 95878410 SNNGQIWZJPTSCI-OPHFCASCSA-N 452.551 4.339 0 1 JIAF COc1ccccc1-n1c(SCC(=O)Nc2cc(C)on2)nc2c3ccccc3nc-2c1O 101913225 LFTHUQUIMAHHFV-UHFFFAOYSA-N 461.503 4.267 0 1 JIAF CC(C)(C)OC(=O)N1CCC(CCOC(=O)N2CCc3c2ccc(S(C)(=O)=O)c3Cl)CC1 103271285 FNBRZRUTRZWSHJ-UHFFFAOYSA-N 487.018 4.280 0 1 JIAF N[C@](CO)(CCc1ccc(Oc2ccc(Cc3ccc(Cl)cc3)cc2)cc1)COP(=O)(O)O 103301452 LUGXTNVFSDBPSU-DEOSSOPVSA-N 491.908 4.455 0 1 JIAF CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2CC 114237132 ACHCMXBSPWFSTG-UHFFFAOYSA-N 494.640 4.086 0 1 JIAF CN1C[C@H]2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)C[C@@H]2C1 114710515 YKWXVOJGNRDAPL-VXKWHMMOSA-N 463.670 4.144 0 1 JIAF Cc1nnc2n1C1=C(C(c3ccccc3Cl)=N[C@H]2C)[C@@H]2CCN(C(=O)C3CC3)C[C@@H]2S1 169366227 HKRNLAZEYNQDEI-XZOAIXRZSA-N 453.999 4.346 0 1 JIAF CCc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1F 225767247 URUGINAHPHACQY-RUZDIDTESA-N 460.465 4.297 0 1 JIAF COc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)c1 225970464 UQYFHCKCAMIISO-NSHDSACASA-N 451.836 4.103 0 1 JIAF C/C=C(\C(C)C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257411330 DXUFRIYNOOTWEO-DRYUETJPSA-N 476.698 4.116 0 1 JIAF endogenous,in-man O=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)ncnc2c1 261083170 CBYFVUXZPUGUKJ-UHFFFAOYSA-N 452.439 4.279 0 1 JIAF COc1cc(Nc2nc3n(n2)C(C)(C)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1 299835453 WDUWNLHXJVAVNC-UHFFFAOYSA-N 475.528 4.336 0 1 JIAF COc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccc(F)cc3)nn2)cc1 473248416 NWAVFUROTMZHAM-UHFFFAOYSA-N 464.526 4.271 0 1 JIAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2c(I)cnc(Cl)c2[nH]1 586917610 UDDFKPPBURHPAT-VOJFVSQTSA-N 467.694 4.432 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2c(S)nc(S)nc2[nH]1)OCc1ccccc1 587201882 CSHOQRDSIIUKDI-INIZCTEOSA-N 495.586 4.031 0 1 JIAF COC(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556075 NLTJBRFWNDHCTB-KNQAVFIVSA-N 459.376 4.226 0 1 JIAF CC(C)(C)OC(=O)NC1(C(=O)O)CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587578085 MAPSRQIGEUUQAO-UTTDKNERSA-N 469.490 4.015 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)CCC(=O)O)(c2ccccc2Cl)N1 587694305 GSKCEMSJOYLDAL-XUSGNXJCSA-N 483.765 4.000 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3cnn(-c4cccc(Br)c4)c3)N12 962646033 SLQAIXDUCBOIJI-QPPBQGQZSA-N 477.362 4.371 0 1 JIAF COC(=O)CCN1C=C[C@@]2(c3cc(F)ccc31)c1cccc(F)c1CCN2[C@H]1CCSC1 962698689 JGDUMTRBRMMZIW-BVZFJXPGSA-N 456.558 4.469 0 1 JIAF O=C1C[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(Cl)cc(Br)c2O1 962761244 HGZPSRWOHBNQGS-KDOFPFPSSA-N 474.660 4.301 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12C(=O)C[C@H](C)[C@@H]2C 962985000 GVZJJJPCVIWJTC-PVRZRQTBSA-N 469.965 4.455 0 1 JIAF COc1ccc2c(c1OC)[C@@H]([C@H]1CCSC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805717 FNTKLJQPNXCNIS-KSFYIVLOSA-N 450.560 4.247 0 1 JIAF CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1 1772641417 YNSKYSZLGGYWQB-BCDXTJNWSA-N 482.635 4.294 0 1 JIAF C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cnccc21 1772655671 PBCNQHTYFCPTDW-HNNXBMFYSA-N 482.462 4.416 0 1 JIAF COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1COC(=O)OC 1857584714 NWVYHRJXDGUBBA-FXABVQRQSA-N 493.597 4.122 0 1 JIAF COc1ccc(OC)c(-c2ccc(C(=O)N3CCN(CC=Cc4ccccc4)CC3)c(N(C)C)n2)c1 1857621655 JMGNBCAQESKGGR-UHFFFAOYSA-N 486.616 4.303 0 1 JIAF CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4cccc(F)c4)c3c2)cnc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lc1cccc(CNc2ccn3nc(-c4ccc(OCCN5CCOCC5)cc4)cc3n2)c1 61896062 GGXITRYRYJUWNC-UHFFFAOYSA-N 463.969 4.373 0 3 JIAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)cc1 61905074 KFWKJYHVKCEBTO-HSZRJFAPSA-N 497.444 4.330 0 3 JIAF CC(C)(C)C1CCC(CN2CCC(CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)CC2)CC1 61936187 WBGXXXNTBHPEHY-DWJCEPTDSA-N 453.671 4.121 0 3 JIAF COc1ccc(CN2[C@H](CC(=O)Nc3cccnc3)c3ccc(C(F)(F)F)cc3S2(=O)=O)cc1 61944851 GYPBPBKGNBUEQE-HXUWFJFHSA-N 491.491 4.383 0 3 JIAF CNC(=S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 771114 FULDFKUASFKLON-NFBKMPQASA-N 499.652 4.386 0 1 JIAF CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C(C)(C)C)C(=O)[C@H]24)cc1 4128023 NNWNHKGYQAUGQH-ADKGANMASA-N 493.648 4.147 0 1 JIAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4310336 ZXJOAKDYKPYNAB-UMXIMWEHSA-N 480.948 4.299 0 1 JIAF O=C(NCCCN1CCC(Cc2ccccc2)CC1)[C@@H]1CCC(=O)N1Cc1ccccc1Cl 8813108 OADMKVRNDMOMGF-VWLOTQADSA-N 468.041 4.292 0 1 JIAF COc1c(CC=C(C)C)cc2c(c1O)C[C@H](C(C)(C)O)[C@H]2CC(=O)c1c(O)cc(O)cc1O 13461256 ZCVGLTYGHRXWLX-HKUYNNGSSA-N 456.535 4.326 0 1 JIAF biogenic O=C1[C@@H](CC(F)(F)F)SCN1CCCCN1CCN(c2nsc3ccccc23)CC1 13759389 UCUYUQLHQLTCSM-QGZVFWFLSA-N 458.575 4.052 0 1 JIAF CCOC(=O)[C@@H](C)Oc1ccc(-c2coc3cc(O[C@H](C)C(=O)OCC)ccc3c2=O)cc1 13864263 FTCPNXKMLMLOQI-HZPDHXFCSA-N 454.475 4.121 0 1 JIAF CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(C(C)C)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1 26488067 XXOYKWAQHGQSOT-YNJKOYDBSA-N 481.637 4.344 0 1 JIAF CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@@H](CC(=O)O)c2cnc[nH]2)cc1 28130206 YONGEMOVPAWZET-QFIPXVFZSA-N 463.600 4.376 0 1 JIAF C[C@H](S[C@H](CCc1ccccc1)C(=O)O)C(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1 28755956 OEUZNIJCYHEODP-QRFRTIIBSA-N 469.603 4.492 0 1 JIAF COc1ccc([C@H]2c3c(-c4ccccc4)nn(-c4ccccc4)c3Oc3ncn(N)c(=N)c32)cc1OC 31895348 TYVMABLKRAPPID-QFIPXVFZSA-N 492.539 4.232 0 1 JIAF C[C@H]1CN(Cc2ccc([C@@H](C)C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@@H](C)N1 34849862 DSMHXHKJIOOKIY-QHAWAJNXSA-N 452.618 4.215 0 1 JIAF CN1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 45167247 SURAICZFJDXVBZ-GOTSBHOMSA-N 465.544 4.205 0 1 JIAF COc1ccc(CNCc2ccccc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(F)c1 45230064 NJYMLOGGGXYJIF-UHFFFAOYSA-N 497.636 4.165 0 1 JIAF C[C@H](C(=O)NC[C@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 73221816 JEFLZBMOFTXIKK-PGRDOPGGSA-N 466.578 4.423 0 1 JIAF NC(=O)c1ccc(CNC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 82069833 HOYPQIFYEFPYDP-UHFFFAOYSA-N 457.330 4.408 0 1 JIAF CC(=O)NCCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(-c2ccccc2)cc1 82159735 ADIZUSPHVGDQGX-BGYRXZFFSA-N 471.605 4.159 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1F 84616408 HTAAKYKJJVSDSF-UHFFFAOYSA-N 485.516 4.169 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccc(F)c4)nn3c2)c1F 84653409 UIJOJTVKVUWCIV-UHFFFAOYSA-N 489.479 4.218 0 1 JIAF COc1cccc2c1[C@H](C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O 95554689 XMLGSGMGTMYMQE-JOCHJYFZSA-N 485.462 4.045 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N[C@H]2CO 95877384 VYJJWHFCPQRTHF-OPHFCASCSA-N 452.551 4.339 0 1 JIAF COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O)cc4)OC[C@H]23)cc2c1O[C@H](c1ccc(O)cc1)[C@H]2CO 96903594 RTNCSBDPDVORAW-GGCVXMFDSA-N 476.525 4.391 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1ccc(I)cc1 100018267 MVKNKRHQRFFXNT-XMGGNUPJSA-N 455.292 4.493 0 1 JIAF NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c3c([nH]c12)CC[C@H](C(=O)N1CCOCC1)C3 113201010 ZWTBOIGTWGVRRR-AWEZNQCLSA-N 472.372 4.204 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1c(F)cccc1F 113879133 MHYQFNOMYJOEHQ-FQEVSTJZSA-N 477.895 4.412 0 1 JIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4cc5c(cn4)CCN(CCO)C5)nc32)CC1 169700160 CDKUUJPCCTYLGH-MSEWRSJXSA-N 457.582 4.220 0 1 JIAF Cc1cccc(C)c1-c1nc2c(c(N3CCC[C@H](O)C3)n1)CN(c1cc(C(C)C)nn1C)CC2 169707632 OYSIHXDDIDVBJK-FQEVSTJZSA-N 460.626 4.141 0 1 JIAF O=C(c1cc(F)ccc1-c1ncccn1)N1C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 226130960 MSBDPMYPBOZFHI-UPRAQXHNSA-N 458.415 4.379 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)c2cccnc2SC)C1 299881943 OXJXIFBILRVZAT-BSIFCXSSSA-N 459.587 4.220 0 1 JIAF COc1ccc(COc2ccc([C@@H](C)n3c(=N)[nH]c4cc(-c5cnn(C)c5)ccc43)cc2OC)cn1 473159047 COGWCSCPIYIKOV-QGZVFWFLSA-N 484.560 4.450 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc6c(c5[nH]4)CCCC6)nc3n2)cn1 587130905 QNIIUSZREBAPRM-UHFFFAOYSA-N 462.508 4.486 0 1 JIAF CCOC(=O)Cc1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170037 HZUIXAWHMXVDJT-UHFFFAOYSA-N 459.524 4.337 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccccc3N(C)C(=O)c3ccccc3N)[nH]c2c1 587198596 MTDTWGLTSOSDHD-UHFFFAOYSA-N 477.590 4.119 0 1 JIAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587227331 KQGZUIVKWOHZAH-UHFFFAOYSA-N 474.361 4.143 0 1 JIAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369390 GWHBNPVWOMUYJW-LPYGUSEBSA-N 460.523 4.343 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1O 587536802 WRHDDEZRMOEIRB-KAYWLYCHSA-N 474.465 4.108 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)CN3CCCCC3)c(=O)c3ccccc23)c(O)c1 587667888 UBGRBGIBQQPHSB-LJQANCHMSA-N 462.594 4.378 0 1 JIAF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587770542 QSGZJXJDPAGBHN-UMLSUDCWSA-N 485.394 4.280 0 1 JIAF COC[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 653840594 FYHSMVNHGKEDAV-CUYJMHBOSA-N 482.621 4.135 0 1 JIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@]1(CCc3c(C(=O)O)cccc31)N2C(=O)OC(C)(C)C 962721210 WHXDSSGBHQAMDO-KAYWLYCHSA-N 481.520 4.365 0 1 JIAF CCOC(=O)[C@]1(c2cc(C3OCCCO3)ccc2OC)N[C@@H](CC)Cc2c1[nH]c1ccccc21 962954981 RMLRTEPGHCAIAD-XRHLQHRESA-N 464.562 4.343 0 1 JIAF O=C(Nc1cccc2ccccc12)c1cccc([C@H]2CS[C@H](S(=O)(=O)N3CCOCC3)C2)c1 1772638618 UGOLGKYDDBTPAP-ZJSXRUAMSA-N 482.627 4.301 0 1 JIAF CC(C)(O)c1cccc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)c1 1857556814 AVNSTIQTWYYOJS-UHFFFAOYSA-N 474.966 4.188 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1 1857572329 MMAYFDARSFNYIY-UHFFFAOYSA-N 484.537 4.104 0 1 JIAF CC(C)(O)c1ccc(N2CCN(c3nnc(/C=C4\C=CC(F)=C[C@@]4(O)F)c4ccccc34)CC2)nc1 1857582874 DEVNCPMINSXFID-QSRNJPNHSA-N 491.542 4.044 0 1 JIAF CC(=O)O[C@@H]1CC=C(C)[C@@H]2[C@@H]3C4=C(C)C(=O)OC4=C[C@](C)(O)[C@@H]3C[C@H](OC(=O)CC(C)C)[C@]21C 2356806531 VUPCFICYBJYMKS-JRHGDXMKSA-N 472.578 4.006 0 1 JIAF CC(C)=C[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C 2356815485 CSBGSCXWJWUFEY-KGUMMPPRSA-N 492.741 4.442 0 1 JIAF COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1OC 4207562 DPAYJKQNLNJELZ-QUCCMNQESA-N 481.774 4.356 0 1 JIAF CCCN(CCC)C(=O)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746896 MKPFPHYZZBVPHL-WDDWZANVSA-N 496.604 4.304 0 1 JIAF CO[C@@]12CC[C@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 22053402 RMRJXGBAOAMLHD-IJZASPRESA-N 467.650 4.414 0 1 JIAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2cccc(-c3nnn[nH]3)c2)c1 27724803 GHEPQWYZEHGRBP-UHFFFAOYSA-N 476.544 4.482 0 1 JIAF CC(C)(C)NC(=O)CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccncc1 28355829 CIIOKMOTLZGZDJ-UHFFFAOYSA-N 453.974 4.142 0 1 JIAF COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1)C(C)=O 29401785 GQMLSVWAFYLZOZ-VWLOTQADSA-N 469.585 4.495 0 1 JIAF NCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)[nH]c23)c2sc3ccccc3c12 34805091 QEVNJCJWYHKUEO-UHFFFAOYSA-N 484.581 4.297 0 1 JIAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 35050552 OOKLDXGRMJGSQV-ZLPBPMGLSA-N 493.047 4.322 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc(Cl)s2)n2nccc2N1 40412992 HUWWUABLXJGVCC-OAQYLSRUSA-N 457.962 4.375 0 1 JIAF CC1(C)Oc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2C1(F)F 45302236 BWHTVWPCTVOLNL-UHFFFAOYSA-N 470.564 4.445 0 1 JIAF CO[C@H]1O[C@H](COc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1cccc(C(C)C)c1 49050549 UKXMHXFCBLXKSH-DFLSAPQXSA-N 464.558 4.397 0 1 JIAF COc1cc2nc(N3CCCN(C(=O)c4ccncc4)CC3)nc(NCc3ccccc3)c2cc1OC 82118950 RKXDLQQJLZKOOE-UHFFFAOYSA-N 498.587 4.007 0 1 JIAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82125618 WFCWMOQBKOYBKJ-NRFANRHFSA-N 477.609 4.314 0 1 JIAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCc3cccc4ccccc34)c2cc1OC 82136582 SXGVZAJUUAMQTK-FQEVSTJZSA-N 471.561 4.127 0 1 JIAF CC(=O)NCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(-c3ccccc3)cc2)n1 82159357 RSQYKPHGGGUTLJ-PMACEKPBSA-N 471.605 4.477 0 1 JIAF COc1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCCN2CCCC2=O)cc1 82181443 IHWZRYAWJVMCJV-UHFFFAOYSA-N 474.540 4.266 0 1 JIAF CC(C)n1c(NC(=O)c2ccccc2)nc2cc(C(=O)N[C@@H](CC3CCCCC3)C(N)=O)ccc21 82191578 OBAGIPLGHCTTKK-QFIPXVFZSA-N 475.593 4.424 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H]1C 95693233 HGUJNTNFLCOWHI-OSWQYVSFSA-N 485.600 4.294 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1 95701116 JOIZGMIMTXHCGU-RRQZXNHTSA-N 497.611 4.147 0 1 JIAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904709 QOZXZLIIDCIPSM-UMXIMWEHSA-N 493.510 4.467 0 1 JIAF CN(Cc1cccc([C@@H](CN)C2(c3ccc(Cl)cc3)CCC2)c1)S(=O)(=O)c1cnn(C)c1 114736228 XBVOZHLSEUNVSM-HSZRJFAPSA-N 473.042 4.058 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 136124991 PISLVZAGNHHXMO-FWDASRDPSA-N 452.554 4.153 0 1 JIAF COC[C@@H]1C[C@H](OC)[C@@H](O)CC/C=C(C)\C=C\[C@@H](O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1 169361630 BHOYTVJWMGSIJL-QFPJKXJUSA-N 462.627 4.443 0 1 JIAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720841 OJDDJKHPTRYFRP-PKTZIBPZSA-N 451.933 4.336 0 1 JIAF COc1cc(CCC(=O)N[C@H](CN2CC[C@](C)(c3cccc(O)c3)[C@H](C)C2)C(C)C)ccc1O 253639286 WMAMQHJMRPSXOU-GDRRSRKRSA-N 468.638 4.480 0 1 JIAF C[C@@H]1CO[C@@]2(C)Oc3c4c(c5c(c3C[C@H]12)O[C@@]1(C)OC[C@@H](C)[C@H]1C5)O[C@@]1(C)OC[C@@H](C)[C@H]1C4 253804868 HFZTVRRNBDAJIS-XOQQNZJHSA-N 456.579 4.487 0 1 JIAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@H](C(=O)c2ccc(F)cc2)S3)cc(OC)c1OC 473172524 XGXBIOABPFFVCL-SIKLNZKXSA-N 496.520 4.345 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(Br)ccnc2[nH]1 586956277 CUGODKWDJNFSJG-UHFFFAOYSA-N 485.363 4.147 0 1 JIAF COC(=O)c1cccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586956637 QLRBCFYTWFKJDM-UHFFFAOYSA-N 467.934 4.421 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@@H]2CCCC[C@@H]21 586957486 BNJHJTAHXGUGIN-RCBQFDQVSA-N 451.474 4.018 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cnc6ccccc6c5[nH]4)nc3n2)cn1 587130754 PUHMBZAVAVVJHF-UHFFFAOYSA-N 459.464 4.155 0 1 JIAF CC(C)(C)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 587139925 SZJALLWHRMLTBH-UHFFFAOYSA-N 496.402 4.450 0 1 JIAF Fc1ccccc1-c1nnc(SCc2nc3ccc(-n4cnnn4)cc3[nH]2)n1-c1ccccc1 587153509 SVMRLVBRSYAOED-UHFFFAOYSA-N 469.509 4.218 0 1 JIAF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cncnc4[nH]3)c2o1 587186404 KXVCBYSKDPMWFU-UHFFFAOYSA-N 499.110 4.221 0 1 JIAF CC(C)(C)OC(=O)N1C[C@]2(CC[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348485 XRYYYJBZCXAQNH-BSWQBHCVSA-N 471.481 4.113 0 1 JIAF CN(C)S(=O)(=O)c1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587369146 CVXWMHLWPPHXQY-UPVQGACJSA-N 455.507 4.056 0 1 JIAF COC1=C(c2ccc(OC)cc2)Oc2cc(O)cc(O)c2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587409711 SMVLCQBVBUSKGU-SANMLTNESA-N 461.470 4.265 0 1 JIAF CCO[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@]12CCCN(C(=O)C(F)(F)F)C2 587503159 XGMQCGGTKMQDNP-PTUXOGIPSA-N 451.485 4.249 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 587536913 YIIBUDISBODETC-SQHAQQRYSA-N 458.466 4.246 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4Cc5cc6c(O)nc(O)nc6nc5[C@@]4(C)CC[C@@H]32)C1 587561657 UNQZAPUIPOWCQP-CUIKSWFDSA-N 451.567 4.424 0 1 JIAF CS(=O)(=O)c1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605033 ARSZACFROOMFPU-NQIIRXRSSA-N 475.316 4.261 0 1 JIAF CCCn1nc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c2ccccc2c1=O 587658461 RJUBGZAOGXAPAK-UHFFFAOYSA-N 472.451 4.150 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)Oc3cc(Br)ccc32)N1 587682961 MMFULAQSWYOLIA-NIVTXAMTSA-N 455.121 4.438 0 1 JIAF COC(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587710419 CPVMJUMGCIJITP-MGNBDDOMSA-N 461.253 4.343 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@H](C)C(=O)N(C)C 587739418 GWKQVENSCGLVTK-VVYDWRJNSA-N 479.390 4.466 0 1 JIAF CCOC(=O)C[C@]1(C2CN(C(=O)OC(C)(C)C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587761547 PVDNTYONBVVBEL-WHEQGISXSA-N 485.394 4.138 0 1 JIAF CCCCC[C@]1(CCC(=O)N[C@H]2CCOC2=O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962636762 OJEAHTBVOJJVJN-DILYWTOHSA-N 489.660 4.421 0 1 JIAF CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1OC 963134839 DCUZLPMQBOAFPO-SANMLTNESA-N 462.546 4.481 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2ccc(F)cc2)(c2ccc(C3OCCO3)s2)N1 963240881 ZPBZVZZCTXNZDU-RLWLMLJZSA-N 476.529 4.372 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)C(F)F)[C@H]2C 1772577784 XIOKGNQYBGJUAK-AWEZNQCLSA-N 495.521 4.334 0 1 JIAF C=CC(=O)Nc1cc(C)ccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21 1772602178 LNQORQSLRHYZLO-QFIPXVFZSA-N 471.561 4.276 0 1 JIAF Cn1cc(-c2ccc3nc(NC(=O)c4cccc(N5CCOCC5)c4)cn3n2)c(-c2ccc(F)cc2)n1 1772613910 IKDONVNQSCFICW-UHFFFAOYSA-N 497.534 4.025 0 1 JIAF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cn(-c3ccccc3)nc1-c1ccccc1)N(c1ccccc1)C=N2 1772622156 NVPPFHOPWLDNEO-AREMUKBSSA-N 488.551 4.206 0 1 JIAF Cc1nc([C@H](CCN(C)C)NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)[nH]2)sc1CO 1772632848 MICKUTINVJCVRB-SFHVURJKSA-N 450.967 4.154 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)oc1Cl 1857561245 IGTFCBRFEJKRCK-DZGCQCFKSA-N 473.282 4.491 0 1 JIAF COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2ccc3c(c2)COC3=O)cc1 1857563515 JZCMKTNTDCJBSS-UHFFFAOYSA-N 457.438 4.157 0 1 JIAF Cc1ccncc1C(=O)N1CC(Oc2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1 1911579916 XUARWCGXIPYBOD-UHFFFAOYSA-N 462.937 4.237 0 1 JIAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccc(F)cc4)nc3[C@H](C)[C@H]2[C@@H]1O 2356311354 IOQPXNMTBNNVOQ-AVKDJGBLSA-N 472.626 4.497 0 1 JIAF CC=C1[C@H]2C=C(C)C[C@@]1(N[C@@H]1OCC3=C4CC(C)(C)[C@H](O)[C@@H]4[C@H](C)CC[C@]31O)c1ccc(O)nc1C2 2356722754 OYEWBWVWUDMBPW-XBCTWNJMSA-N 492.660 4.262 0 1 JIAF CC1(C)CC(=O)[C@]2(C)C[C@H](O)[C@]3(C)C(=C2C1)C=C[C@@H]1[C@]2(C)CC[C@H](O)[C@](C)(CO)[C@@H]2C[C@@H](O)[C@]13C 2356792159 JKCYUXGTNPNNTD-UXCGULGMSA-N 486.693 4.182 0 1 JIAF COc1c(C)c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c2c(c1C(=O)O)C(=O)NC2 2356872485 YZFWGIKUFWHHBE-FSTMGOICSA-N 459.583 4.318 0 1 JIAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccoc2)ccc1OC 4078472 BHTMZRKJVRQGPK-AHWVRZQESA-N 477.561 4.204 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2OC)c(OC)c1 4080894 JWRTUWABPDMCOR-VPUSJEBWSA-N 489.572 4.187 0 1 JIAF COc1ccccc1-c1cc(=O)n(CC(=O)N[C@@H](C)c2cccc3c2OCCO3)c2c1CCCC2 9963629 UVUNISCUVMIFQR-SFHVURJKSA-N 474.557 4.051 0 1 JIAF CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(C)C)o4)c(C(C)C)c23)c(F)cc1F 13645318 VLXIXYDIKYYMAQ-UHFFFAOYSA-N 471.468 4.339 0 1 JIAF CN(C)CCCOc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n(Cc2ccccc2)n1 26028780 IUGPZJVPLNVUIN-UHFFFAOYSA-N 462.472 4.413 0 1 JIAF C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](COc1ccccc1)C(=O)O)C(=O)O 27757372 NPSLSRFNBWSPSO-FOVJLYNBSA-N 475.541 4.272 0 1 JIAF Cc1ccc(O)c(Cn2c(NC3CCN(C[C@@H](O)C(C)(C)C)CC3)nc3c(C)cccc32)n1 28710362 YPULKFFGNHVHJX-HSZRJFAPSA-N 451.615 4.085 0 1 JIAF O=C(O)CCc1ccc(CCCNS(=O)(=O)c2ccc(Cl)cc2)cc1CCc1cccnc1 29394523 FOQIRTDUWHKNCT-UHFFFAOYSA-N 487.021 4.449 0 1 JIAF Nc1nc(Cc2ccc(Br)cc2)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 40860657 CVQMJEJIAKSRER-UHFFFAOYSA-N 495.377 4.161 0 1 JIAF CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(OCC)cc3)c(-c3ccccc3Cl)n2)CC1 40955022 UAJXPPBANFJHRP-UHFFFAOYSA-N 480.012 4.297 0 1 JIAF CS(=O)(=O)NCCCNCc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 45210154 PWSWDAMCBAYJGL-UHFFFAOYSA-N 452.555 4.065 0 1 JIAF CC(C)NC[C@H](Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1 66259272 ZONXJTCZULSZOX-WMZOPIPTSA-N 492.064 4.082 0 1 JIAF Nc1ccccc1CNC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081192 VDESIUDEZTXUCG-QGZVFWFLSA-N 454.983 4.214 0 1 JIAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82127667 YFMVFJAWNNDMAN-UHFFFAOYSA-N 499.615 4.329 0 1 JIAF COc1cc(-c2csc(N[C@@H](CCSC)C(=O)NCC(F)(F)F)n2)cc(OC)c1OC 82195489 OQJFGGVPEWMRPQ-LBPRGKRZSA-N 479.546 4.048 0 1 JIAF CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1 82201223 ORSFSOMSKZEBCO-SFHVURJKSA-N 495.624 4.002 0 1 JIAF O=C(COc1ccc(Cl)cc1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82222871 MNJCVBAGJGOIEG-UHFFFAOYSA-N 494.901 4.172 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95679487 ACRGJWSVOQWLOA-LJKQEARRSA-N 497.611 4.180 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95710124 UNHBRFZZYMPZGF-YPCDYVTLSA-N 459.590 4.101 0 1 JIAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCN1CCN(C)CC1 104292526 VXAVRLIDGLMJGT-XZOQPEGZSA-N 467.029 4.247 0 1 JIAF COc1ccnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12 113506414 NUVJPYYWCSOJFJ-UHFFFAOYSA-N 479.411 4.160 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(NC(C)=O)c5c4[C@@]3(CCN1C)[C@H]2O5 114757815 WVIVIJLVLLLXNW-CLRRHZRJSA-N 488.628 4.306 0 1 JIAF CN(C)C(=O)CCCOc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144845959 HJQHZDYUZMDNHT-QHCPKHFHSA-N 459.468 4.113 0 1 JIAF NC(=O)n1cc(NC(=O)N2CC[C@@H]3C[C@@]32C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148286985 UYMHXYBXRUVRTG-DMZKTXOQSA-N 487.438 4.102 0 1 JIAF CC1=Nc2ccnn2[C@@H](c2cc3ccccc3o2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720835 TUGYKJSAFVVHHI-DQEYMECFSA-N 457.509 4.429 0 1 JIAF Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@]34[C@@H](CC[C@@]5(C)O[C@@H]35)[C@H](C)CC[C@@H]24)CC1 299876811 GIBRBGJBXZRMRN-LVIOLOMASA-N 459.030 4.296 0 1 JIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4c(Br)cnc(Br)c4[nH]3)cc12 587036897 BESYKPRGUCHRDD-ZETCQYMHSA-N 498.204 4.231 0 1 JIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2F)c1 587143314 BAEAJBYXVQWLBK-UHFFFAOYSA-N 460.509 4.495 0 1 JIAF CC(C)(C)OC(=O)N1CCOC[C@@H]1C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582529 LZIGWAJTUISDHF-CQSIOLINSA-N 455.507 4.139 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598419 UPNNRKXDMAFLIE-ZEQKJWHPSA-N 480.469 4.356 0 1 JIAF CCCOC(=O)c1ccc(OCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587661372 YCNZCIGZLZDELV-UHFFFAOYSA-N 460.461 4.489 0 1 JIAF COc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587789544 DSXNPZYAUIROSJ-IPQOISQHSA-N 459.315 4.449 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2nc(-c3ccc4c(c3)OCO4)no2)N1 587793032 JDSPEVSXXAPHCJ-WIUDPPPLSA-N 460.303 4.359 0 1 JIAF CCOC(=O)c1cn(C[C@@]2(c3ccccc3)c3c(F)cccc3C[C@H]3CCCN32)c(C(=O)OCC)n1 963110635 QTEDCQKLCXWLEU-LYZGTLIUSA-N 491.563 4.340 0 1 JIAF CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@]12c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963151344 SYILAMCOTDVVCR-LZDHAAFVSA-N 481.615 4.300 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H]([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)COC1(C)C 963188287 WAZUTOIFPCTWMB-WOSRLPQWSA-N 478.895 4.371 0 1 JIAF CCOC(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772585693 KYZAWLKOBQKGDO-UHFFFAOYSA-N 474.439 4.355 0 1 JIAF O=C(C1CCN(c2cc(Oc3cc(F)ccc3F)ncn2)CC1)N1CCc2ccccc2C1 1772585856 BVYXXGBPZNRDPI-UHFFFAOYSA-N 450.489 4.348 0 1 JIAF c1ccc(CN2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1772590397 HQCWCYBFWRIOCO-UHFFFAOYSA-N 452.606 4.061 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC(=O)Nc3ccc(Cl)cc3)CC1)C2 1772619541 QMKKBZBPBRGAAT-SFHVURJKSA-N 456.970 4.453 0 1 JIAF Cc1ncoc1-c1nnc(SC[C@H](O)CN2CC[C@@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C 1772639108 GNVATANRVUMZDM-KGVIQGDOSA-N 493.555 4.130 0 1 JIAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CCC[C@H]1c1nnc(-c4ccc(Cl)cc4)o1)[C@@H](C3)C2 1772645030 WYHHEJRMNXSOKU-LPNJQQFSSA-N 470.957 4.344 0 1 JIAF CCC[C@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(C)c2c1 1857611969 LBPOJVRXWRBBDU-QFIPXVFZSA-N 479.527 4.027 0 1 JIAF CCCSc1nc(NNC(=S)Nc2ccccc2)c2nnn(Cc3ccccc3)c2n1 1857630293 ACRDTNIGJUFFOA-UHFFFAOYSA-N 450.597 4.085 0 1 JIAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)nc(CN(C)C)n2C)c1ccccc1 1857633557 GBLGATGFDHCFEB-QPLCGJKRSA-N 481.556 4.354 0 1 JIAF C[C@H](C(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1 1857753226 SXZXSKWFAQMQAO-SFHVURJKSA-N 470.566 4.219 0 1 JIAF CNCCCOc1cc2c(cc1-c1c(C)noc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1C 1911571171 UHXICNQEYQYKEV-QGZVFWFLSA-N 486.576 4.153 0 1 JIAF COc1cc([C@@H]2c3cc(OC)c(O)cc3[C@@H]3Oc4c(C(C)=O)ccc(O)c4C[C@@H]3[C@H]2CO)ccc1O 2356656710 XZPJIKDTGKEUQH-OUISNDALSA-N 492.524 4.070 0 1 JIAF COc1ccccc1CNC(=O)c1cc(-c2ccccc2C)nn1C[C@H]1CC(c2cccnc2)=NO1 36387828 GSHZTPWWNVQRGZ-JOCHJYFZSA-N 481.556 4.385 0 3 JIAF CCNC(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@@H](CCO)N(C(=O)CC)C2 95600144 XGWOTOGWOBWNLS-HSZRJFAPSA-N 461.537 4.480 0 3 JIAF CCc1c(O)n(-c2ccc(C)cc2)c(SCC(=O)Nc2ccc(Br)cc2)nc1=O 101845053 ZVENBHVLAYFEGP-UHFFFAOYSA-N 474.380 4.302 0 3 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)cc2OC)c1 772870 VOAHVAMXAWSNRB-XNMGPUDCSA-N 490.556 4.172 0 1 JIAF Cc1ccccc1C(=O)Nc1cccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)c1 2825710 FNNAGNAJVRDURA-UHFFFAOYSA-N 461.547 4.044 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4204903 FHGYNHFHWMNCER-CVJWPJSTSA-N 460.530 4.036 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N1CCOCC1 4216468 YUHMFLKKVFHFQV-PMACEKPBSA-N 453.377 4.330 0 1 JIAF CCCCCC[C@H](C)C(=O)C[C@@H]1C2=COC(C3=C(C)C[C@H](O)CC3=O)=CC2=CC(=O)[C@@]1(C)O 13405195 MDZAMUBMPBLGAO-HAFWMTPTSA-N 456.579 4.267 0 1 JIAF biogenic O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1Br 13521207 SGVWNMMGLKDJDW-JJWCWNFPSA-N 456.402 4.343 0 1 JIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1NC12CC3CC(CC(C3)C1)C2 27627860 UPRTXEGVQXBCFK-DPQIKPEDSA-N 473.661 4.348 0 1 JIAF COC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]([C@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)N1C 28879970 SBUMJRWLRZAOBA-OTNCWRBYSA-N 496.604 4.136 0 1 JIAF COc1cc2c(cc1OC)-c1cc(N(CP(C)(C)=O)c3c(F)cccc3F)nc(=O)n1CC2 29306750 CZAWNUFUOJVUIA-UHFFFAOYSA-N 475.432 4.480 0 1 JIAF COc1ccc(CN2C(=O)C(c3ccc(OC)c(OC)c3)=C(c3ccc(OC)c(OC)c3)C2=O)cc1 49037481 MTWAQXMRABNLKO-UHFFFAOYSA-N 489.524 4.209 0 1 JIAF Cc1ccc(N2CCN(C[C@@H](O)COc3cccc4c3C(=O)[C@@H](Cc3ccccc3)C4)CC2)c(C)c1 53151245 GRSVKUQNILOHQT-RRPNLBNLSA-N 484.640 4.463 0 1 JIAF CCCC1(CCC)CC(=O)[C@@H]([C@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)C(=O)O1 58602080 KUDVLELOEJOLHR-GOTSBHOMSA-N 487.622 4.186 0 1 JIAF O[C@H](COc1ccccc1)CN1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 64539901 MKIHUWQKVGMVRG-NRFANRHFSA-N 478.593 4.449 0 1 JIAF CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)[C@H]3OC(C)=O 72174345 PHQKKMDLNZBZEJ-FPTXUMJCSA-N 484.589 4.479 0 1 JIAF O=C(NCC1CCCCC1)c1ccc(CNC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1 82081683 MKIUYLLQMDKLQC-UHFFFAOYSA-N 461.518 4.310 0 1 JIAF CC(C)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H](c1ccccc1)CN2 82224461 ANCPATMEXOFZSO-LJQANCHMSA-N 459.377 4.448 0 1 JIAF CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 84618212 AFJBIEFMCXULHJ-UHFFFAOYSA-N 482.568 4.165 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1cccc(C)c1)[C@H](CO)N2 95868020 QETOKCOKKHDRTB-LJGDZFJRSA-N 464.587 4.209 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@@H]34)cc2)cc1 95873635 HQVDEHKYJRLXLV-BFLUCZKCSA-N 498.670 4.037 0 1 JIAF O=S(=O)(c1cccc(F)c1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21 95878405 DMGGVEMWPZMOCA-FGCOXFRFSA-N 456.514 4.170 0 1 JIAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1 95902149 HYQMBLXITOJPAN-JZEPBHRJSA-N 487.556 4.032 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1cccc3cccc(c13)C2 100798923 JUSAGKPELJWUBY-JRLSDTKISA-N 493.603 4.074 0 1 JIAF CCC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)nc4c32)CC1 118531941 GSPVKUMDTYLXJU-UHFFFAOYSA-N 466.545 4.072 0 1 JIAF CC(C)(C)OC(=O)N1CCCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1 140126234 JIMHRIUTQVJIQO-UHFFFAOYSA-N 460.582 4.076 0 1 JIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCCC(C)(C)O)CC2 144140656 FEQLCEKTHOKXKR-UHFFFAOYSA-N 459.514 4.174 0 1 JIAF Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cn2)cn1C(C)C 149808344 DFVWEQNAKGBDJK-UHFFFAOYSA-N 489.544 4.071 0 1 JIAF CN(C)c1cccc(C(=O)N2CCN(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)c1 167619864 GFMMMWFLENWWJY-UHFFFAOYSA-N 469.589 4.263 0 1 JIAF COc1ccc(-n2nc(C(=O)Nc3ccccc3OC)nc2-c2cc(OC)c(OC)c(OC)c2)cc1 169310563 TZSZKFVHAWRJHL-UHFFFAOYSA-N 490.516 4.230 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 299876433 FRGRERVXOSBJAO-UXDOMOSYSA-N 473.591 4.445 0 1 JIAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 299879523 KUTMUEYCVNCJLI-WSQBEXMKSA-N 490.648 4.136 0 1 JIAF N[C@@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(Br)cc1F 587144496 MWBVTIKUWFFQLP-JTQLQIEISA-N 495.521 4.360 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C(C)(C)C)[nH]c3ccc(S(=O)(=O)N(C)C)cc13)O2 587408061 DMMCXMSWHRTKGO-FQEVSTJZSA-N 455.580 4.313 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)OC)([C@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587477516 ROPBVXFBQWKCQS-IVCQMTBJSA-N 461.555 4.259 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@H]2C[C@@]12CC(=O)c1ccc4c(c1O2)CCCC4)OCC(C)(C)CO3 587535641 MQTHIYKAIIDOBJ-IWEGZMHYSA-N 454.563 4.258 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@H](CN1CCOCC1)CC2 587593187 JWLGMULUEPNFOB-YXLARRHKSA-N 488.584 4.343 0 1 JIAF CCc1cccc(C)c1NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1 618007259 UHWFKAYMEIKKDO-UHFFFAOYSA-N 472.636 4.286 0 1 JIAF C[C@](O)(C[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21)C(F)(F)F 962928098 QUKYITCRVYXLEP-YTQUADARSA-N 479.373 4.244 0 1 JIAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)ccc1OCc1c(C)noc1C 963220702 FIQCLAROXCQGLV-DHLKQENFSA-N 459.502 4.116 0 1 JIAF CC(C)NC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772578543 WMZUCZIDKVHEAL-SFGWALBWSA-N 459.537 4.401 0 1 JIAF C[C@H](CO)n1cc(C(=O)c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccn2)c2cnccc21 1772653474 QHUZYBLGMMECMF-OAHLLOKOSA-N 482.462 4.416 0 1 JIAF O=C(c1ccnc(Nc2nc3cc(Nc4ccc(C(F)(F)F)nc4)ncc3[nH]2)c1)N1CCCC1 1857574105 LRHJXHGTNPPBKK-UHFFFAOYSA-N 468.443 4.490 0 1 JIAF CCNC(=O)c1cc2c(-c3cc(C(=O)O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1 1857615208 NLQFFNIJGLFTLA-UHFFFAOYSA-N 459.502 4.391 0 1 JIAF Cc1cc(/C=C2\CC(=O)NC2=O)ccc1OCc1csc(C2CCN(CC(C)(C)F)CC2)n1 1857642689 VINBOVCRPVPEFU-YBFXNURJSA-N 471.598 4.388 0 1 JIAF CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(=N)[nH][nH]3)CC2)C[C@@H]1CC1CCCCC1 1857758801 OWOKBMMSSDNFQM-ZEQRLZLVSA-N 486.108 4.037 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H](CC(=O)NC2CCCCC2)C1 61923568 RYIQQHCQNFTQBF-OAQYLSRUSA-N 469.626 4.025 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCC(C)(C)CO 770968 ROJZRCUNYWVJOA-PZJWPPBQSA-N 493.373 4.213 0 1 JIAF O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@H](NCc1ccccc1)CC1(CCCCC1)O2 776762 BIGCGFGPUGFSOT-RUZDIDTESA-N 463.622 4.065 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2)cc1 4205088 IMXCQHVRYMCSQG-ISKFKSNPSA-N 455.986 4.433 0 1 JIAF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CSC(=S)N1CCCC1 8789386 BUZLPIXFSDVRRH-RITIPDCDSA-N 489.703 4.111 0 1 JIAF biogenic CCc1noc(C)c1C(=O)N1CCOc2ccc(CN3CCC[C@@H](C(=O)c4cccnc4)C3)cc2C1 12048605 AXFAPXKDTKSIAV-JOCHJYFZSA-N 488.588 4.070 0 1 JIAF O=C(N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)n1ccnc1 13779000 YPWYSXJSJOAHQI-NRFANRHFSA-N 486.801 4.168 0 1 JIAF COC(=O)C[C@]1(C(=O)Nc2ccc(-c3ccccc3C)cc2)CC(c2cccc(C(=N)N)c2)=NO1 13799266 QDOLXXYRZRGMGK-MHZLTWQESA-N 470.529 4.011 0 1 JIAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCCOC)c1)C(C)C 14967519 XVOSASXCTQRVRE-VZVHPENPSA-N 494.717 4.336 0 1 JIAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3ccccc13)CC2 28089997 VAPYWSYJXIUVKA-UHFFFAOYSA-N 452.620 4.410 0 1 JIAF CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 28570409 UIZWWEQUPPQYDE-UHFFFAOYSA-N 494.595 4.025 0 1 JIAF COCc1ncc([C@@H](CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1 28570695 YKGDXSKYOQQGRW-MRXNPFEDSA-N 472.636 4.475 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNC3Cc4ccccc4C3)c2)s1 45188382 NPJGJVGGIAZYSN-UHFFFAOYSA-N 481.687 4.046 0 1 JIAF O=C(NCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1NCC1CCCCC1 45356477 DWQMZKDZXSJWSP-UHFFFAOYSA-N 450.631 4.297 0 1 JIAF CCCN1CCC2(CC1)CN(Cc1ccccc1OC)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95795919 YIJJGZNGYKDFDN-RUZDIDTESA-N 477.649 4.488 0 1 JIAF CC(C)N(C)C(=O)c1cccc(NC(=O)c2ccncc2)c1OCCCN(C)C(=O)OC(C)(C)C 95872364 SHQLVEVYFALGNQ-UHFFFAOYSA-N 484.597 4.450 0 1 JIAF CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95872861 BBROUNWBLSFMDY-WOVHNISZSA-N 482.621 4.436 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3C)c1 95877344 MVHWPZSPANPCTM-BUALBWRZSA-N 478.614 4.233 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(OCc5ccncc5)c4)ccc31)[C@@H]1CC[C@H](C2)N1 96175290 OEKHVQCDLPMPIQ-JPYJTQIMSA-N 459.571 4.334 0 1 JIAF Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 100281365 ISDUYGMMVFFVGB-UXHICEINSA-N 482.005 4.285 0 1 JIAF CCCSc1c(C(=O)NC2[C@H]3CC4C[C@H]2CC(OC)(C4)C3)cnn1-c1ccc(C(=O)O)cc1 101580005 BVIYZCQLSQGNHS-IPUQRSMBSA-N 469.607 4.396 0 1 JIAF CC1(C)C(=O)[C@H](C/C=C\CCCC(N)=O)[C@@H](/C=C/[C@@H](O)Cc2cc3ccccc3s2)[C@@H]1O 114347563 CSTSKQGOLRXWSB-HNMYRYBZSA-N 455.620 4.165 0 1 JIAF CN1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(C)(=O)=O)cc2)CC1 118260253 SUPZEGAMMYLUQW-VXKWHMMOSA-N 469.434 4.079 0 1 JIAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@@H](C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 169712735 QPDSOWDVJDYVDL-IAGOWNOFSA-N 450.322 4.055 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(Br)c(C)c2[nH]1 586938652 XFYGQZVBXCDNPM-INIZCTEOSA-N 454.415 4.407 0 1 JIAF CC1(C)Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@@H]([C@@]2(O)C(=O)Nc3ccccc32)O1 586990589 ZLUPUKMTZRKKJF-LITSAYRRSA-N 478.504 4.384 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(CCNc3ccc(Br)cc3)[nH]c2c1 586997576 ZGTUTXWUMKJSDC-UHFFFAOYSA-N 451.390 4.058 0 1 JIAF COc1cc(OC)c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1OC 587657149 XBACNBWHQAFBRC-UHFFFAOYSA-N 452.413 4.056 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587775734 UIVGZGHXYGFGQF-HWXRSXNUSA-N 455.368 4.116 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)N(CC)CC)cn1 587867283 YRIJKSGWTXGGPY-UHFFFAOYSA-N 468.501 4.382 0 1 JIAF CCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)c2ccsc2CCN1Cc1cccn1C 962397731 LRMGNPXXHFLGLD-RDGATRHJSA-N 452.576 4.149 0 1 JIAF CN(C)c1ccc([C@H](O)[C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962627276 FGWJBDXRXRUJDD-OPHFCASCSA-N 486.490 4.227 0 1 JIAF CCOC(=O)CC[C@]1(c2ccc(Br)cc2C)N[C@H](C(=O)O)Cc2cccc(F)c21 962894394 JCUGFUJZBTZCSE-PGRDOPGGSA-N 464.331 4.082 0 1 JIAF CCC[C@H]1c2cc[nH]c2C=C(CN=c2cc[cH-][nH]2)[C@@H]1C(=O)CC(=O)CCc1ccc(O)c(OC)c1 2356303293 QHHCHKUULWDPLN-DWACAAAGSA-N 474.581 4.435 0 1 JIAF CCOC1=C(c2ccc(O)cc2)[C@@](Cc2ccc(O)c(CC=C(C)C)c2)(C(=O)OC)OC1=O 2356638463 DQKWENVYPMUZIN-SANMLTNESA-N 452.503 4.065 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2)c(OC)c1 4296327 JBELEUUSZGVHOO-LADGPHEKSA-N 471.985 4.051 0 1 JIAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C(C)C)N(C)C)c2=O)c1F 13609613 IUUXBYBDVNIRQO-OAQYLSRUSA-N 489.538 4.046 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@H]4[C@H](C2)N(CC2CC2)CC[C@]341 25995098 URWDYRQKPWUVAP-IYGIIXAHSA-N 489.656 4.117 0 1 JIAF CC(C)N(CC[C@@](CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)C(F)(F)F 26268932 YOOGFTAVYPSMTI-OAQYLSRUSA-N 461.956 4.129 0 1 JIAF CCN1/C(=C/C=c2\s/c(=C\c3sc4ccccc4[n+]3CC)sc2=O)Oc2ccccc21 26938890 VHZAVUJIBPXZPH-CASMMISMSA-N 465.645 4.062 0 1 JIAF OC[C@H]1C[C@@]2(c3ccccc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 28568545 PLOFBQMQAHOQHM-IZWGGKBUSA-N 462.512 4.244 0 1 JIAF Cc1ccc2c(c1)nc(SCC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-n1cccc1)n2C 29128288 YUVVLHJTSJCFEC-QHCPKHFHSA-N 473.602 4.394 0 1 JIAF O=C(CO[C@@H](c1cccs1)c1cccnc1Cl)N1CCN(C(=O)Nc2ccccc2)CC1 45372347 RGVUUIHBYCDTOW-OAQYLSRUSA-N 470.982 4.279 0 1 JIAF CCCCS(=O)(=O)N[C@H]1C/C=C/[C@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1 45496482 USFFTAHKPABMTR-NLIXDXLRSA-N 474.598 4.342 0 1 JIAF CONC(=O)c1ccc(C)c(Nc2nc(NC[C@@H]3CCC[C@H](CN)C3)nc(NC3CCCCC3)n2)c1 62260331 JOQUGDNCAGUKRL-RBUKOAKNSA-N 496.660 4.136 0 1 JIAF CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 66251990 BAURARYTOUFKMG-OAHLLOKOSA-N 484.471 4.062 0 1 JIAF CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccccc1 72104792 NFNYZLRYJMHHBL-UHFFFAOYSA-N 459.638 4.384 0 1 JIAF CC[C@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1 72111502 QIQMUHOXVRMANV-FQEVSTJZSA-N 481.560 4.370 0 1 JIAF COc1cc2nc(NCCCn3ccnc3)nc(NCCCN(C)c3ccccc3)c2cc1OC 82130731 KICGRSUHDUZONN-UHFFFAOYSA-N 475.597 4.284 0 1 JIAF CC(=O)n1cc([C@H]2C=C(C(=O)N3CCCC3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21 95785219 DPJVQHOVCSVPOQ-WXVAWEFUSA-N 474.557 4.347 0 1 JIAF COc1cccc2c1CCC[C@H]2C[C@@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F 101049865 SCMDFQVKAIYDOK-LFVRLGFBSA-N 476.451 4.247 0 1 JIAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(-n3c(=O)oc4ccccc43)c2)nc1 113541588 RDPWIBRBGHHNAM-KRWDZBQOSA-N 451.486 4.235 0 1 JIAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O 140327034 HIRGJKYVLHTQTI-FSIOHVESSA-N 456.468 4.015 0 1 JIAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 169305172 GDEOGPMQIZOKBN-TWVZQSRDSA-N 498.000 4.324 0 1 JIAF Cc1cn([C@H]2CCCN([C@H](CC(C)C)c3ccc(Br)c(F)c3F)C2)c(=O)[nH]c1=O 169329997 BDDVOXOMZAQSQH-WMLDXEAASA-N 470.358 4.310 0 1 JIAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCF)[C@@H](C2)N(CC2CC2)CC[C@@]314 169357933 HJNCNAIGIZQYNY-GSDPDGKRSA-N 473.592 4.442 0 1 JIAF O=C(Cc1ccccc1)Nc1nnc(CSCc2nnc(NC(=O)Cc3ccccc3)s2)s1 169697912 SRQBVAOTRXZYAR-UHFFFAOYSA-N 496.643 4.185 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCn2c(c(O)n(C3Cc4ccccc4C3)c2=O)C1 169724957 PJXPYMJSXAXQRW-UHFFFAOYSA-N 466.541 4.410 0 1 JIAF CC(C)CN(Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccccc1 195188679 ZGEMMPSEWKJKSQ-WSBSSDNKSA-N 469.585 4.047 0 1 JIAF COc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cc(C)nn4C)cc3c2)c2cnn(C)c2)cc1F 205444004 ZIJDDQGSYWWTTP-SANMLTNESA-N 499.550 4.421 0 1 JIAF CC(=O)c1ccc(Cn2nc3c(c2Nc2ccc(F)cc2)C(=O)N(C)C2=NC(C)(C)CN23)cc1 225983704 RKEUHNQOPBPRQD-UHFFFAOYSA-N 460.513 4.057 0 1 JIAF CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@H]4[C@@H](O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 255214399 GZMYDRXMKKTTGL-BOJJVJGISA-N 490.725 4.437 0 1 JIAF CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](OC(C)=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O 299822721 CCIGRHRMKHXBAQ-QKSJFVLESA-N 452.588 4.273 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299876880 GKFYKRNMRXUPAB-DPUJJLJSSA-N 462.949 4.493 0 1 JIAF COC(=O)c1cc2[nH]c(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)nc2cc1OC 586915026 FUWPADSHUPOYDR-MLPAPPSSSA-N 480.517 4.173 0 1 JIAF CCCN1C(=O)[C@@](O)(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c2ccccc21 586987742 DZAUMCPZMYKCCV-MUUNZHRXSA-N 450.494 4.339 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587238021 ABUDLYCYMBONAW-RGIAPHJHSA-N 457.571 4.224 0 1 JIAF COC(=O)C[C@@]1(c2cccc(OC)c2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350092 JWGVIBOYIMQUIR-OZXSUGGESA-N 466.461 4.366 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)C[C@H]3Oc4ccccc4NC3=O)c(=O)c3ccccc23)c(O)c1 587667024 GAHOHONSIYPQLB-XMMPIXPASA-N 498.539 4.045 0 1 JIAF COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587772365 HKGFVIYCLTYKLW-CMJOXMDJSA-N 463.391 4.227 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]32)N1 587836616 AUVQBJMRTFPYPV-PVJAHDBTSA-N 488.353 4.341 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)s2)N[C@H](C)Cc2cc(Br)c(F)cc21 587849303 SIAKWRAPPLBFNN-LZVRBXCZSA-N 460.752 4.213 0 1 JIAF COc1cccc(-c2cc(O)n(-c3ccc(N4CCN(C)CC4)c(Br)c3)c2O)c1 587936013 IZSMHUSNCSHBSO-UHFFFAOYSA-N 458.356 4.078 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccccc2SC)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962637191 QWQGCFLJWDIDDX-PGRDOPGGSA-N 483.508 4.493 0 1 JIAF COc1cccc([C@]2(c3ccnc(C)c3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1OC 962691478 CQBQBCGNLDMYSE-YKSBVNFPSA-N 490.453 4.456 0 1 JIAF Cc1cc(Cl)c([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c(=O)n1CCC(=O)O 962948500 BOOUQZSNYDZIEN-HXUWFJFHSA-N 484.902 4.044 0 1 JIAF O=S1(=O)CC[C@@]2(c3cc(Br)ccc31)c1ccsc1CCN2Cc1cccnc1 962995433 GEYIPPZFTPGPJT-NRFANRHFSA-N 475.433 4.385 0 1 JIAF CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)c2c(F)cccc2C[C@@H]2CCCN21 963116395 WSWHCSBXGDCSRB-NBGIEHNGSA-N 459.583 4.167 0 1 JIAF COc1ccc(Cl)c2c1CCN[C@]21C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21 963257979 MWASOYWUPAXAJB-SANMLTNESA-N 461.949 4.032 0 1 JIAF O=C(O)C1CCC(Nc2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)CC1 1772593956 WFHMUWZQSNSUQZ-VAWYXSNFSA-N 498.587 4.340 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cnccc21 1772621092 OXPRNEDRKPNLKW-UHFFFAOYSA-N 456.428 4.097 0 1 JIAF COc1ccccc1N=c1nc(C(=O)c2cc(OC)c(OC)c(OC)c2)c2sccc2[nH]1 1857535546 JJCQUWIGHVISAM-UHFFFAOYSA-N 451.504 4.122 0 1 JIAF CC(=O)N1CC[C@H](Oc2cc3c(=N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)[nH]c(C)nc3cc2C)C1 1857543719 QERARDQNLNLVQS-VLIAUNLRSA-N 487.526 4.442 0 1 JIAF COc1cc(OC)cc(C(=O)Nc2ccc3[nH]nc(-c4ccc5c(ccn5CCO)c4)c3c2)c1 1857581972 GWVZSVLDZYCPOQ-UHFFFAOYSA-N 456.502 4.446 0 1 JIAF COc1ccc(N(CCN2CCCC2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 1857598185 RIJXUCCMGLSFIZ-UHFFFAOYSA-N 467.566 4.034 0 1 JIAF O=C(O)CCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 1857648447 VWPUCVXBEVWICV-NRFANRHFSA-N 485.606 4.262 0 1 JIAF O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c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c1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C)Cc1ccc(OC)cc1 61925621 TWZRHGDGSPKCNQ-UHFFFAOYSA-N 488.588 4.359 0 3 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2Cc2ccccc2)CCCC4)C[C@@]3(O)[C@H]1C5 13586588 IEAHEBXTBRYCRM-QVDUQQMDSA-N 468.597 4.040 0 1 JIAF COc1c(C(=O)NCCN2CCN(c3cccc(C)c3)CC2)cc(Br)c2ccccc12 13761265 ILVSPFZMTPGFNW-UHFFFAOYSA-N 482.422 4.471 0 1 JIAF CCN(C)c1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832285 PDXMIINMRWDBPX-UHFFFAOYSA-N 453.506 4.086 0 1 JIAF Cc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)c1 15953811 GAUSCMGYPNKQQV-QDPGVEIFSA-N 479.536 4.090 0 1 JIAF biogenic CC(=O)N[C@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 28869438 XNOVFNOSXDKSSL-QFIPXVFZSA-N 452.451 4.348 0 1 JIAF CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(-n5ccnc5)c4)ccc3C)c2c1C 29049150 WYNNXHJPDJLRHD-UHFFFAOYSA-N 494.559 4.277 0 1 JIAF O=C(C[C@@H]1CCCCN1c1ccnc(-n2ccnc2)n1)NC(c1ccccc1)c1ccccc1 35272197 DXHWXZWNGYBULD-QHCPKHFHSA-N 452.562 4.317 0 1 JIAF CCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccnc2)cc1)NC(=O)c1ccc(CN)cc1 38751044 JVTNOENVDLOXQB-MHZLTWQESA-N 488.632 4.157 0 1 JIAF CC(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12 43154109 JZYDCBCHRBYCPO-BPXKWBHBSA-N 470.921 4.454 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82178342 AERCJCORPLESSN-QFIPXVFZSA-N 470.577 4.376 0 1 JIAF O[C@@](CN(CCCOc1ccccc1)Cc1ccccc1)(Cn1cncn1)c1ccc(F)cc1F 84709227 FFGVLQALZLMTDN-MHZLTWQESA-N 478.543 4.415 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCC1)[C@H](C)CO2 95686902 CQITZGJAEAORKT-DFIYOIEZSA-N 488.673 4.214 0 1 JIAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1 95873309 SUZMMAYJYOJDFY-KCHLEUMXSA-N 476.642 4.275 0 1 JIAF Cc1ccccc1-c1nn(-c2ccc(C(F)(F)F)cc2)cc1CNCCN1CCN(C)CC1 96938564 ANZVXLWPKCJBFA-UHFFFAOYSA-N 457.544 4.204 0 1 JIAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCCNc2ccnc(F)c2)cc1 103271377 KASQUAQOPLNJCY-UHFFFAOYSA-N 471.492 4.063 0 1 JIAF CC(=O)c1nn(-c2ccccc2)/c(=N/c2nc(-c3c(C)n(C)n(-c4ccccc4)c3=O)cs2)s1 103281710 NCJVCQXGNVNIDC-LCUIJRPUSA-N 488.598 4.290 0 1 JIAF CN1CCCc2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc21 143817826 JAFUBIPJLRMFCG-UHFFFAOYSA-N 457.925 4.208 0 1 JIAF CN(CCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)C(=O)c1cc(O)no1 150337850 UCQWWVSJRCFORE-UHFFFAOYSA-N 456.326 4.198 0 1 JIAF O=C(O[C@@H]1C=C[C@@H](n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1cc(Cl)cc(Cl)c1 169324080 PQZKFSBOCBYNFA-WOJBJXKFSA-N 457.313 4.092 0 1 JIAF C[C@@H](N1CCc2nc(-c3cccc(F)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343644 JUCIHKBOAFJFPH-OYLFLEFRSA-N 485.535 4.154 0 1 JIAF Cc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 231378580 WBLOVXUBZVXKDZ-SBUREZEXSA-N 461.566 4.051 0 1 JIAF CCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)nc2nn(CCc3ccccc3)cc12 299867285 QBYMRAMFCKTLGT-UHFFFAOYSA-N 494.349 4.261 0 1 JIAF CNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1 473113571 JJPRVXVDVQMCOL-UHFFFAOYSA-N 487.538 4.058 0 1 JIAF O=S(=O)(NCCc1nc2cc(Br)c(F)c(F)c2[nH]1)c1c(Cl)cccc1Cl 586942068 AQYQFOCELABTIW-UHFFFAOYSA-N 485.137 4.431 0 1 JIAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1 586968722 CISIBJWMVGHUGF-UHFFFAOYSA-N 480.493 4.308 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4ccc(O)c5c4c(c3[C@H]2[C@@H]1C(=O)O)-c1ccccc1C5=O 586988677 VPRYYTCFINYJMG-GRUTVOCESA-N 472.497 4.112 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1 587016119 GSRAFJZIRPWXJE-LJQANCHMSA-N 456.549 4.347 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cc(Br)cnc2[nH]1)c1cc(F)ccc1F 587140789 QNLACQKVQOYURR-UHFFFAOYSA-N 465.279 4.466 0 1 JIAF CC(C)CCOc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cc1Br 587142014 IUFAMVVMHVXAFI-UHFFFAOYSA-N 456.337 4.204 0 1 JIAF C[C@@]1(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587372245 HYURHLKQZFVKDE-NVQXNPDNSA-N 489.528 4.417 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C2(CCC(OC)CC2)NC(=O)[C@]1(O)c1cc(C)ccc1C 587485751 QTGFXLUWMDJCCD-OTRPWUIZSA-N 493.600 4.011 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCCN2CCOCC2)c(Cl)c1 587541896 GRAMJSNZWOVUFS-BVAGGSTKSA-N 481.932 4.460 0 1 JIAF CC[C@@H]1[C@H](C(=O)OC)[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583809 VCISEAFSHNDIFP-SCYNSUNISA-N 497.544 4.301 0 1 JIAF Cc1nnn(C23C[C@H]4C[C@@H](CC(C(=O)n5nc(-c6ccc(F)cc6)c6ccccc6c5=O)(C4)C2)C3)n1 587660054 BNIXVELJZSHIJI-IIBVMAJTSA-N 484.535 4.133 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCN(C)CC3)n(C)c3ccccc23)N1 587769141 XGQPCBWINUXSLU-IQMFZBJNSA-N 471.418 4.455 0 1 JIAF CCN(CC)CCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587769899 PATKKGGINZNPSX-IQMFZBJNSA-N 460.391 4.054 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2nc(-c3ccc4c(c3)OCO4)no2)N1 587795329 NXCXCPRTHAPBES-WSVYEEACSA-N 460.303 4.359 0 1 JIAF CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963112581 PYXORZCFCQSGPL-PXDATVDWSA-N 459.583 4.167 0 1 JIAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963171858 CGECYNGAOYYKSM-CCZCPNHSSA-N 460.235 4.410 0 1 JIAF O=C(N[C@@H]1CN2CC[C@H]1C2)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772571484 XRSCKBYUMFEMRL-YGTJKLHMSA-N 450.546 4.306 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(n4cc(-c5ccccc5Cl)cn4)CC3)n2)c1 1772572973 IHVRQSYIWBMVCC-UHFFFAOYSA-N 488.983 4.333 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](c2ccc(=N)[nH]c2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356293908 QSRKNGJPMLHTHH-BAURHKQJSA-N 458.514 4.286 0 1 JIAF CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356419529 WADMTJKRYLAHQV-JERWGJDOSA-N 478.714 4.196 0 1 JIAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 2356576269 UVZWDXITDZCRDZ-BVZALQNUSA-N 450.579 4.496 0 1 JIAF COC(=O)C=C(C)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)[C@@H](O)C[C@H]1COC(=O)Cc1ccccc1 2356624928 ULEQWUMXYWDQSB-UCIFHVGVSA-N 484.633 4.394 0 1 JIAF C[C@]1(C2CCCCC2)O[C@@]2([C@@H]3CCC[C@H](CC4=CN[C@H](N)C=C4)C3)CC[C@H]1[C@](N)(CCO)C2 2356872876 ZBVMDWWIRHPEQH-HGKZDDSVSA-N 457.703 4.499 0 1 JIAF O=C(CCCCCn1c(O)c2cc(Br)ccc2nc1=S)NC[C@@H]1CCCO1 198351189 AOYZFZDNOOXGLR-AWEZNQCLSA-N 454.390 4.089 0 3 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 4296471 GXUAJHLNNYZLRV-RJWMVNQGSA-N 494.975 4.169 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccccn1)[C@@H](c1ccc(SC)cc1)N(C)C2=O 4766856 MTVIHPVXWNQBSP-DNQXCXABSA-N 477.586 4.048 0 1 JIAF Cc1ccc(OC[C@H]2O[C@@H](n3cnc4nc(N)nc(Cl)c43)C[C@@H]2Oc2ccc(C)cc2)cc1 5833694 QZDRFNLXNUYBKC-XUVXKRRUSA-N 465.941 4.493 0 1 JIAF O=C(O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 13489955 BXSHMKJGVLLOJW-UHFFFAOYSA-N 480.996 4.116 0 1 JIAF CC(C)OCCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O 15959343 XWZLVGBPHBJKDR-UZUQRXQVSA-N 474.561 4.167 0 1 JIAF biogenic Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(C[C@H](N)C(=O)O)cc3)nc21 28341621 JWSAVLRUWFUVLH-SFHVURJKSA-N 484.343 4.000 0 1 JIAF CC(C)C[C@H](N)C(=O)NC1CCN(C(=O)CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 28456719 UUYQRFUJCWIBQP-VWLOTQADSA-N 471.592 4.358 0 1 JIAF CNC(=O)[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)cc2)[C@H]1c1nccs1 28822195 VELUOQJFFZWCBM-CEYNDMKZSA-N 471.623 4.260 0 1 JIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]1c1[nH]c(CC)nc1Cl 35880075 SAVFMBZEVLXPHF-HXUWFJFHSA-N 457.958 4.209 0 1 JIAF O=C(Cc1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 43076054 USLBXGRMRPPQCM-MHZLTWQESA-N 470.569 4.299 0 1 JIAF CC(C)N1CNc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCCC[C@@H]3CCO)nc21 70719295 XJUJTWFSLVMDAU-GOSISDBHSA-N 464.536 4.447 0 1 JIAF CCCCOCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074147 YATDCGGGWQVBNB-QHCPKHFHSA-N 495.645 4.448 0 1 JIAF COc1cc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2C[C@H]2CCCO2)ccc1O 82187046 UUPMKTNLFWMEBQ-LJQANCHMSA-N 463.513 4.180 0 1 JIAF COc1cc(N[C@@H](C)CCCNC(=O)NCCCC[C@H](N)C(=O)O)c2nc(C(C)(C)C)ccc2c1 84616209 UEEZLBSNGCWXAP-PXNSSMCTSA-N 487.645 4.003 0 1 JIAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CC5CCOCC5)C[C@H]34)cc2)c1 95873323 LJBOXLNBDHZCTK-JCYYIGJDSA-N 450.623 4.013 0 1 JIAF COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)C3CCCCC3)C2=O)cc(OC)c1 96273439 UQMXAKQCHCETLA-WHLCRQNOSA-N 494.588 4.249 0 1 JIAF CCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)n1C 96285609 GTIOZGGNIXMQJG-JOCHJYFZSA-N 458.599 4.040 0 1 JIAF COc1ccc(C(C)(C)c2cc(-c3cnc(NC(=O)N4CCC[C@@]4(C)C(N)=O)s3)ccn2)cc1 98195216 OKGVIWLMYFSFKJ-VWLOTQADSA-N 479.606 4.411 0 1 JIAF COc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4cc(OC)cc(OC)c4)nn(C)c3n2)cc1 117511608 ATDRTNDYIVXCCF-KRWDZBQOSA-N 490.560 4.226 0 1 JIAF CC(C)(C)C[C@H]1N[C@@H](C(N)=O)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 144351592 DVZPAIQQEUCBAR-KCESLBEFSA-N 464.368 4.368 0 1 JIAF CC(C)(C)c1[nH]nc2c1[C@@H](c1cccnc1OCCO)N(c1ccc(-c3ccoc3)cc1)C2=O 169696804 YYBCKQIFBIXSHM-JOCHJYFZSA-N 458.518 4.483 0 1 JIAF COc1ccc2c(c1)CC[C@@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@@H]21 253665521 OWUJEAOEMARIBH-HKDRDPIHSA-N 481.662 4.270 0 1 JIAF CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)O)CC1 253798533 WTQUGYVPIWQOTI-FIXSFTCYSA-N 467.610 4.171 0 1 JIAF CC(C)(O)/C=C/C[C@](C)(O)[C@H]1[C@@H](O)C[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255280169 XDCOXHMIJKGFNL-KTSXJBKXSA-N 492.741 4.442 0 1 JIAF CN1C(=O)C(F)=C[C@@]2(C)[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](C(=O)NCc3nc4ncccc4[nH]3)CC[C@H]12 299853124 GBEUKTWTUSPHEE-VYMVCPGWSA-N 479.600 4.127 0 1 JIAF in-man C[C@H](NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1)c1cccc2ccccc12 299878916 JYLNRQSZNGBBHM-HRRBBWQUSA-N 480.568 4.307 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 586930369 KNNZJMQHVAIITJ-UHFFFAOYSA-N 484.622 4.412 0 1 JIAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Sc4ccccc4)cc3[nH]2)[C@@H](C)O)cc1 586939058 ZSWUJVDLTKEMGQ-QRQCRPRQSA-N 469.588 4.123 0 1 JIAF Cc1cc(Br)cc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586942249 UOHSISWRGPVXPZ-UHFFFAOYSA-N 473.396 4.332 0 1 JIAF O=S(=O)(NCCc1nc2cc(F)cc(Br)c2[nH]1)c1c(Cl)cccc1Cl 586942781 JYCMZNNJICWWCT-UHFFFAOYSA-N 467.147 4.292 0 1 JIAF Cc1ccc(-n2cnnc2SCc2nc3cc(I)cnc3[nH]2)cc1Cl 586967702 DGWIHAOUNOPMRW-UHFFFAOYSA-N 482.738 4.397 0 1 JIAF CCOc1n[nH]c(-c2nc3c(Br)cnc(Br)c3[nH]2)c1Br 586979521 OMWXBSDQIIDGNF-UHFFFAOYSA-N 465.931 4.034 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(C(N)=O)cc2[nH]1 586997182 PKJQWUYHDPXKAW-MRXNPFEDSA-N 473.371 4.103 0 1 JIAF Cc1ccc(-c2csc3ncnc(SCc4nc5ccc(S(N)(=O)=O)cc5[nH]4)c23)cc1 587040377 YZNJCDCPQMKIFO-UHFFFAOYSA-N 467.601 4.483 0 1 JIAF CC[C@H](c1nc2c(Cl)c(Br)cnc2[nH]1)n1cc(I)c(C)n1 587184851 FGTGFIWPHCUUCI-SECBINFHSA-N 480.535 4.483 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(CN=O)cc5)nc4c3)cc2)CC1 587190472 OLCJXGCNVLQLHO-UHFFFAOYSA-N 468.561 4.496 0 1 JIAF COc1cc2c3c(c1)O[C@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)c(F)c1)[C@@H](C2)C3=O 587425252 ATJRBWQJDOXYKU-MHECFPHRSA-N 456.466 4.068 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1[C@H](CC(C)=O)c1ccc(O)cc1)[C@@H](C2)C3=O 587453464 OUNZZMBYSURPTR-FVXDNXDMSA-N 484.504 4.342 0 1 JIAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587707010 RYEIFSWGKHRJBX-XTZNXHDOSA-N 462.285 4.412 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(F)F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587719915 RRXLIHWNJYGBAI-FIKIJFGZSA-N 486.284 4.100 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2nc(-c3ccc4c(c3)OCO4)no2)N1 587795323 NXCXCPRTHAPBES-FIKIJFGZSA-N 460.303 4.359 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587843014 XTJNMFQNVSBHAU-LHSJRXKWSA-N 467.404 4.170 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 587863943 UEQUHTVITOHABE-UHFFFAOYSA-N 479.480 4.051 0 1 JIAF Nc1cc(Cl)ccc1[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962631568 LCYUAOLHEDHFJD-GOEBONIOSA-N 454.754 4.226 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1cc(F)c(F)c(F)c1)c1ccccn1 963155507 YRJAJRRBVUBQFE-HJPURHCSSA-N 491.491 4.494 0 1 JIAF C[C@@H]1CC(Oc2n[nH]c3cc(NC(=O)N[C@@H](c4ccc(F)cc4)C(C)(C)O)ncc23)C[C@@H](C)O1 1772642518 AXOONQTUUAMRMM-LKBUQDJMSA-N 471.533 4.066 0 1 JIAF O=C(c1ccnc(Nc2nc3cc(Nc4cccc(C(F)(F)F)c4)ncc3[nH]2)c1)N1CCC(O)CC1 1857608479 BKNKVZSDAWOFLM-UHFFFAOYSA-N 497.481 4.456 0 1 JIAF Cc1c(-c2ccnn2C)nnc(N2CCC(N(C)C(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1C 1857632238 BRYRZLMOZOJHHZ-UHFFFAOYSA-N 490.505 4.393 0 1 JIAF CC(C)NCC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@H]1c1ccccc1C(F)(F)F 1857640671 FYIOHVHUUJUEAI-FQEVSTJZSA-N 457.452 4.488 0 1 JIAF CC1=C[C@H](CN2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356300738 NZQNQPNIMSSLCS-VXNXHJTFSA-N 473.625 4.141 0 1 JIAF CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356490751 UUWCPGDVNYWAAR-AOHFYZDWSA-N 490.725 4.196 0 1 JIAF CC(=O)Nc1ccc(CN(C)c2c(C)nc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cn23)cc1 61906830 WULBRMGDLPFOOS-UHFFFAOYSA-N 496.615 4.200 0 3 JIAF CCOc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)NCCCN1CCCC1=O 4310714 SSTKZKHXEZMAQA-UHFFFAOYSA-N 451.498 4.289 0 1 JIAF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@]2(O)CCC3=C4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 13339419 OBDQWQCFPJHUIL-ULTGUNGVSA-N 452.591 4.348 0 1 JIAF biogenic NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(C(F)F)cc3)=NO2)cc1 13489897 NKIURENEHZGUSR-HXUWFJFHSA-N 471.485 4.070 0 1 JIAF CC(C)(/C=C/I)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 13604381 QIMLZCVAUNUVMI-VNDWYCCKSA-N 450.320 4.378 0 1 JIAF CCOC(=O)[C@H](c1cccnc1C)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13833159 MVMBBKRFSZGQCC-NDEPHWFRSA-N 471.601 4.361 0 1 JIAF CC(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N/C=C\c1c(CC=C(C)C)[nH]c2ccccc12)C(C)C)C(C)C 14721691 QKRDCXNLINQVQN-QXYKFECQSA-N 480.653 4.407 0 1 JIAF CC(C)=CC[C@@H](Cc1c(O)cc(O)c2c1O[C@@H](c1c(O)cc(O)cc1O)CC2=O)C(C)(C)O 15212584 IACGAKDLGAVHSX-YEJXKQKISA-N 458.507 4.207 0 1 JIAF biogenic CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnn2C)cn1 28951850 MHVFDATVTOZXQW-UHFFFAOYSA-N 479.488 4.043 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)c4cnccn4)C=C3C)o2)cc1 30883626 ZKPVBFKAHBXQCO-ONTIZHBOSA-N 461.566 4.362 0 1 JIAF biogenic CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O 38254950 MKFMCRKTWMJGHB-HIIGJWGWSA-N 456.579 4.376 0 1 JIAF CN1CCC(Oc2ccc(Nc3nccc(NC[C@@H](O)c4ccccc4)n3)cc2Cl)CC1 45201461 KHBKDGYHBCZHFV-OAQYLSRUSA-N 453.974 4.492 0 1 JIAF Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12 45391891 ZUFPYCGWUXYDBH-SFHVURJKSA-N 465.517 4.413 0 1 JIAF CN1CCN(CCC(=O)O[C@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 73200193 HGMILZORXNSQKF-OEGZKJNMSA-N 475.677 4.217 0 1 JIAF O=C(CCC1CCCC1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196083 IYKIANXBCLFYGO-UHFFFAOYSA-N 450.505 4.410 0 1 JIAF O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3COc3ccccc32)CC1 84462422 OPZZEUXAPCYJQT-WVXBCFDCSA-N 481.596 4.274 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C)C[C@@H]1C 95692229 AKULYVRZEMKLJR-PXAQALGRSA-N 490.551 4.045 0 1 JIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO 95877442 VOXSBPZYOQLDDG-GPUOULLFSA-N 470.541 4.194 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1 96170274 LQJKKWGYBWWLIC-LJQANCHMSA-N 496.995 4.453 0 1 JIAF O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 118514892 UJIGDPQMPUZLSV-UHFFFAOYSA-N 482.005 4.054 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@H]2[C@@H](c2cccc(F)c2)N[C@@H]1c1cccc(F)c1 169296639 XHHHRPPGOTYWLB-MYDTUXCISA-N 484.572 4.465 0 1 JIAF CCOC(=O)[C@@H](Cc1ccccc1)C1=NC=N[C@H]2[C@@H]1N=CN2c1ccc(OC(F)(F)F)cc1 169344402 RHYIQRLLDJSZDP-CEWLAPEOSA-N 458.440 4.033 0 1 JIAF COc1ccccc1[C@@H]1[C@@H](S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696286 UPDRUYSWNGGBSI-ISKFKSNPSA-N 467.543 4.112 0 1 JIAF CN(Cc1ccc(-c2ccc(C#N)cc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 198886482 BVXASZKTXKXBGS-SANMLTNESA-N 459.500 4.115 0 1 JIAF Cc1ccc(-c2noc(C3(NC(=O)OC(C)(C)C)CC3)n2)cc1NC(=O)c1cnc2ccccn12 206100195 NSRLVENBQNMIER-UHFFFAOYSA-N 474.521 4.459 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C\c4c[nH]c5c(C)cccc45)CC3)c2c1 206905823 NCRWAWNXMMJXHN-PUYIVULQSA-N 484.600 4.361 0 1 JIAF COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1C 299821711 LYXGACOPHGGKEX-RUZDIDTESA-N 452.432 4.234 0 1 JIAF Cc1ccc2c(c1)C(=O)C(=O)N2C[C@@H](CO)NCCCCCCNc1ccnc2cc(Cl)ccc12 299834351 SQKJMNAGRZALOP-FQEVSTJZSA-N 495.023 4.349 0 1 JIAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)cc1 586947079 RWGCYVRUTDLZQD-CYBMUJFWSA-N 470.776 4.103 0 1 JIAF COC(=O)c1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1OC 587091415 JTNHEPBSEDUUPW-UHFFFAOYSA-N 487.475 4.163 0 1 JIAF COC(=O)c1ccc(Oc2ccc3nc(CNS(=O)(=O)c4ccc(F)c(F)c4F)[nH]c3c2)cc1 587134641 SKJGXHUGOQRLAG-UHFFFAOYSA-N 491.447 4.038 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2c1 587166986 LZMARFMDRFGTNF-SEYXRHQNSA-N 466.494 4.163 0 1 JIAF CN(C)/C=C/[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582898 PAKYZCNGSOUVBY-UXPYVUGVSA-N 486.568 4.069 0 1 JIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCOC(C)=O 587595223 KGBBXHJFIACSAC-RCZVLFRGSA-N 450.443 4.046 0 1 JIAF COC(=O)CN[P@](=O)(Oc1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 653713276 TZUGAMKXFPZQLE-DHUJRADRSA-N 497.396 4.200 0 1 JIAF COC(=O)C1=C(C)N(O)c2ccc(Cl)cc2[C@]12c1cc(OC)c(OC)cc1C[C@@H](C)N2C 962640690 RQVSSIQZIMXKOL-YEBMWUKDSA-N 458.942 4.133 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](Cn2ccnc2)(c2ccccc2Br)N1 962971247 HIHXTYAKNGUBFF-OXJNMPFZSA-N 482.712 4.120 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](C)C(=O)O)C3=O)C[C@H]1O 2356719574 BOUSMZVXESTZFC-RRFXTLBOSA-N 457.567 4.349 0 1 JIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@H](N)C=C4)CC4(CCCC4)C3)C[C@H]3CC[C@@H](CO)[C@@](N)(C2)[C@H]31 2356863489 URFUEAASHGCKEN-GWOAOMKISA-N 469.714 4.355 0 1 JIAF Cc1ccc(S(=O)(=O)NCCS[C@H]2c3ccccc3COc3ccc(C(=O)O)cc32)cc1 2022167 IXFKOWVYYUPNQU-QHCPKHFHSA-N 469.584 4.387 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4204894 FHGYNHFHWMNCER-BBVWWWHTSA-N 460.530 4.036 0 1 JIAF NC(=O)CN1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 22926950 SQNYJTSIWKBHBD-FQEVSTJZSA-N 489.460 4.085 0 1 JIAF OC[C@@]1(CCCc2ccccc2)C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 26002038 ONHZVISJAPERIM-UZIYYNMQSA-N 489.656 4.204 0 1 JIAF Cn1ccnc1S(=O)(=O)Cc1cccc([C@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 27311157 IOCFUHVKNYICNS-JOCHJYFZSA-N 482.602 4.254 0 1 JIAF CS(=O)(=O)c1ccc(OCc2nnc3sc(-c4cccc(Cl)c4Cl)nn23)cc1 28709024 DKRABHICMOQDFM-UHFFFAOYSA-N 455.348 4.142 0 1 JIAF Cc1c(CNC[C@@H](O)c2ccccc2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12 28822493 ICXWYBQVSJDEDL-OAQYLSRUSA-N 496.032 4.315 0 1 JIAF COc1cc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccc(O)cc3)C2)c(C)cc1OCC(=O)O 35002961 ZEIOLTDNOQWGML-QFIPXVFZSA-N 460.486 4.164 0 1 JIAF CC[C@@]1(O)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1 40918139 IIXFJCHJBIBQES-PXDATVDWSA-N 498.942 4.016 0 1 JIAF COc1ccc(C[C@]2(c3ccc(F)cc3)N=C(N)N(CCCc3ccc(F)c(F)c3)C2=O)cc1 45227948 RPNZJVLMBXINPE-AREMUKBSSA-N 467.491 4.340 0 1 JIAF Cn1c(C(=O)NN2C(=O)CS[C@H]2C/C=C/c2ccccc2)cc(Br)c1Br 95560650 POEFHMIKWYJCAW-WHWKNOJMSA-N 499.228 4.200 0 1 JIAF COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(F)c2)cc1OC 95603219 NXNMRKDNMFTFHT-UHFFFAOYSA-N 458.227 4.425 0 1 JIAF CC[C@H](C(=O)O)N1Cc2sc(-c3ccc(-c4ccc5cnn(C)c5c4)cc3)cc2S1(=O)=O 95603999 GJJNYDNFTIICIW-GOSISDBHSA-N 467.572 4.336 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)C2CCCCC2)CC1 95665902 CJFGUFWORRCVJW-QHCPKHFHSA-N 496.652 4.084 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H]1C 95687968 MQFSDIHVRAKUPD-WZOHSFFVSA-N 467.610 4.155 0 1 JIAF COc1ccc(NC(=O)C2=CCCN(C)C2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1 96935136 AFIDEFLFRLCJOZ-UHFFFAOYSA-N 489.967 4.397 0 1 JIAF O=C(C[C@@H]1S[C@H](c2ccccc2)N(C2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1 103267556 FQYNEAHSOAQDHJ-JYFHCDHNSA-N 490.629 4.220 0 1 JIAF Cn1c(N2CCN[C@@H](c3ccc(-c4ccc(Cl)cc4)cc3)C2)nc(-c2ccncc2F)cc1=O 113090011 XLTMVIAGQHNIHL-XMMPIXPASA-N 475.955 4.453 0 1 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2CC3=C(CC[C@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O 138934526 XLRKFSDSKCYZBE-HZZJBRBFSA-N 466.530 4.284 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 142710091 QYHVPWDIPSDDCT-QDVRVZIDSA-N 473.613 4.350 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2)CN(C)[C@]12C(=O)Nc1ccccc12 169297584 JCRKWESNMGTARN-KPGYKUMBSA-N 454.526 4.006 0 1 JIAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NC(=O)c1ccccc1 169321440 XKNFJHUUIAGWHR-AYWHBRGRSA-N 455.595 4.123 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1C)CC2 169702188 YROBCQXWKLPDHH-UHFFFAOYSA-N 495.631 4.455 0 1 JIAF Cc1cccc(C)c1[C@@H]1CCc2cc(Oc3ncc(C(=O)NCCN4CCNC4=O)s3)ccc2O1 169710731 PLZOPGHERRAQJD-NRFANRHFSA-N 492.601 4.374 0 1 JIAF COc1cc(OCc2cnnn2-c2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 205663540 HMDXNKYJONMJPU-UHFFFAOYSA-N 474.502 4.381 0 1 JIAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3ccccc3F)ccc2=O)c1 206886651 SLOAJOXZUNLVIU-UHFFFAOYSA-N 453.518 4.065 0 1 JIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cnc(C(F)(F)F)cc3[nH]2)cc1 586943642 BYKZXUKEQYWILF-UHFFFAOYSA-N 452.483 4.226 0 1 JIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccnc(Br)c3[nH]2)CC1 586954240 FLUUQYJTVRJEJF-UHFFFAOYSA-N 471.380 4.442 0 1 JIAF CC(=O)Oc1ccc(C(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1OC(C)=O 586990797 FJABLJVJCMFTQT-UHFFFAOYSA-N 481.460 4.428 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587108081 PEJUSLYEPPLICQ-KRWDZBQOSA-N 479.459 4.432 0 1 JIAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532114 LDPCSGQMASHYLC-GJZUVCINSA-N 483.586 4.074 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CS(=O)(=O)c1cc(C(F)(F)F)ccc12 587547632 LZLTZJAPJQPDHH-WIYYLYMNSA-N 462.401 4.055 0 1 JIAF COc1ccccc1[C@]1(/C=C2\NC(=O)CS2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587856904 JLDVXBBICNOXHZ-XTWJZDTKSA-N 463.372 4.079 0 1 JIAF COc1ccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c2c1 587953591 OLHOTPXXENXFGZ-GOTSBHOMSA-N 488.496 4.397 0 1 JIAF CCN(C(=O)C[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1ccccc1C 962707703 YAMDQEMTXWGKPM-XMSQKQJNSA-N 452.448 4.410 0 1 JIAF CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1OCC(=O)Nc1ccc(C)cc1 962904911 XUSKZMYWQNVKSX-BKMJKUGQSA-N 478.520 4.239 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(F)c(F)c1)NCC2 962927425 QZLCKZQSTYVKFR-HRFSGMKKSA-N 485.575 4.432 0 1 JIAF COc1cccc([C@]2(c3ccc(C)cn3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963148827 OPRMHFXVWGOQAG-DFBJGRDBSA-N 481.574 4.393 0 1 JIAF Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1 1772606549 OIQCBGFNCAFMQX-UHFFFAOYSA-N 450.616 4.153 0 1 JIAF CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OC(F)(F)O5)[nH]n3)cc2)CC1 1857542479 IBUMDLHZUCXAHU-UHFFFAOYSA-N 455.465 4.157 0 1 JIAF CCC(CC)CN(CCCCCCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)C(=O)CO 1857574614 CLKVQOVJYMOUKD-OOSCYNTBSA-N 471.686 4.313 0 1 JIAF CC(=O)OC[C@@H]1c2c(C)c(Br)c(C)n2[B-](F)(F)[N+]2=C(C)C(Br)=C(C)[C@@H]12 1857764138 XAVHZKZWOPXYBQ-WFASDCNBSA-N 479.956 4.275 0 1 JIAF CC=CC=CC=CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@@]2(C)C2=C(CN([C@H](C)C(=O)O)C2=O)[C@H]1OC 2356710856 XLXWUZYXNWCPMH-SJMVAQJGSA-N 471.594 4.060 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@H]2CCCNC2=O)C3=O)C[C@@H]1O 2356787628 BNUBONBNINADSG-HPJWIMSGSA-N 482.621 4.154 0 1 JIAF CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)CC2)cc1 627483 DWTOCLBWWMVAPJ-DHIUTWEWSA-N 475.589 4.378 0 3 JIAF O=C(N1CCC(Cc2ccccc2)CC1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1 199844957 KBANKFKGVFUZGO-UHFFFAOYSA-N 452.558 4.485 0 3 JIAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 790483 HQFASLWKKCJNTM-GGAORHGYSA-N 497.661 4.309 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 4056031 IXCSVZSRFLCWBA-FIXSFTCYSA-N 453.970 4.292 0 1 JIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4205355 PXZDXPGEDFSAEF-LJHODMEESA-N 469.738 4.221 0 1 JIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1cccs1 20508064 AQNDTCSNKXPALN-IZZNHLLZSA-N 489.641 4.020 0 1 JIAF Cc1ccc(C(=O)N2c3ccccc3[C@H](N3CCN(Cc4ccccc4)CC3)[C@@H](O)[C@@H]2C)cc1 22934476 HBPWGGOPZBOTJO-FAQZDJIUSA-N 455.602 4.264 0 1 JIAF Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ocnc4C)n2C)CC3)n(C)n1 28712502 RHHJVFYYCJWYII-UHFFFAOYSA-N 477.638 4.070 0 1 JIAF CCNc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 29046657 ARYKQBQGPUGZJW-XMMPIXPASA-N 451.477 4.017 0 1 JIAF COc1cccc([C@]2(C)CCN(C[C@@H](NC(=O)[C@H]3Cc4ccc(O)cc4CN3C)C(C)C)C[C@@H]2C)c1 45284165 HDFZSPOXCKZBCR-XNCYAKTISA-N 493.692 4.198 0 1 JIAF O=c1n(Cc2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 66251997 OHUXKIXTONEVBL-UHFFFAOYSA-N 478.556 4.283 0 1 JIAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)c2ccncc2)(c2ccccc2)c2ccccc2)n1 72171933 ZUINFLMFVYYFRM-DEOSSOPVSA-N 483.524 4.164 0 1 JIAF Cc1nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c(CO)c1C(=O)NCCO 72314944 VJMRKWPMFQGIPI-UHFFFAOYSA-N 489.519 4.219 0 1 JIAF CCCCNC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1cc(OC)c(OC)c(OC)c1 82143515 XCRQRFVUZPXCKZ-UHFFFAOYSA-N 494.592 4.363 0 1 JIAF c1cc2nc(-c3ccc(-c4nc5ccc(C6=NCCN6)cc5s4)nc3)sc2cc1C1=NCCN1 84654001 AESJCUQBDXJVAE-UHFFFAOYSA-N 481.610 4.335 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95687291 KMNVMWYFKSTSRQ-UZINWLIJSA-N 481.637 4.431 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95687587 GSOYCTXFSRWGKD-CUVVAGTFSA-N 479.621 4.155 0 1 JIAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 104579621 XMRVCYMXMKJWTP-FQKWEETJSA-N 468.642 4.084 0 1 JIAF OC[C@@]1(CCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 169289909 ONHZVISJAPERIM-UHSDMLCYSA-N 489.656 4.204 0 1 JIAF Cc1c(N2C(=O)C(=O)[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C 169689096 WYMAWXMGBPVKFH-UPVQGACJSA-N 499.954 4.294 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@@H](O)[C@@H](C(=O)OCC)[C@@H](c1cccc(OC)c1)C2 169691516 DSVSYGDHEVHXFE-BLFHIAQRSA-N 490.556 4.190 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N(C)C)cc2)o1 169696048 QMRUQNAGEQMQEW-DNQXCXABSA-N 472.541 4.455 0 1 JIAF CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@@H]2O)C1 206895213 ONOWAEJUHWHSAR-GMAHTHKFSA-N 477.433 4.258 0 1 JIAF Cc1cc(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)n[nH]2)c(-n2nccn2)cc1C 218090402 BAWCOWUDXWBFRL-KRWDZBQOSA-N 483.454 4.155 0 1 JIAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(C(N)=O)cc3)cc2)C2CC2)CC1 223658564 JUWQNZVWZJBEBS-UHFFFAOYSA-N 463.578 4.457 0 1 JIAF CCC/C=C/C[C@@H]1CC=CC=C(C)C=CC=C[C@H](O)C[C@H](O)[C@H](O)C=CC=CC=CC(=O)N1 253798488 VMKRIAILWBEBLR-NCAXPFQFSA-N 453.623 4.378 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2C2CCCCC2)N(C(=O)c2cnccn2)C1 299882125 PFFKWIWNOVZKHU-PIATZUFCSA-N 456.631 4.132 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299885688 VVLFOYFYPDDBSV-SLFFLAALSA-N 482.394 4.387 0 1 JIAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@@H](C(=O)c2ccccc2)S3)cc(OC)c1OC 473170116 QAYYLRAGWSFYMU-UGKGYDQZSA-N 478.530 4.206 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(C(=O)O)c4[nH]2)cn3C2CC2)C1 587172786 MJSNIFQDVSONAD-CQSZACIVSA-N 475.524 4.035 0 1 JIAF CC(C)(C)OC(=O)NC1(c2nc3ccc(I)cc3[nH]2)CCC(=O)CC1 587234873 YAHSTUASRHNFRS-UHFFFAOYSA-N 455.296 4.031 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)nc2c1 587235044 CXVMWQAJUJBNRC-UHFFFAOYSA-N 480.359 4.365 0 1 JIAF Cn1ncc(I)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336185 MAHZZINRMQGSJQ-XLIONFOSSA-N 478.261 4.144 0 1 JIAF Cc1cc2c(cc1Br)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587539243 DRQGWMGNRAHSLP-PGRDOPGGSA-N 452.260 4.272 0 1 JIAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587591651 WUYAKUCBSYWHPW-OARDWFSCSA-N 457.526 4.438 0 1 JIAF CCCOc1ccc([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587593875 FQBNPOOWJYCVDR-KCWPFWIISA-N 476.481 4.170 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)CC(F)F)cc2)N1 587713991 DPSQODOIPHCNKM-JEOXALJRSA-N 462.331 4.425 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)([C@H]2CN(Cc3ccccc3)CCO2)N1 587765889 DVRXJMOFVMIAKA-GMNMARFJSA-N 488.445 4.294 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CC(=O)C(=O)O)c1ccccc1 961778822 SWCMQSYXBRPWMH-AREMUKBSSA-N 450.535 4.125 0 1 JIAF Cc1cc([C@@]2(CC(=O)C(F)(F)F)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c(C)o1 962636883 KCFYVGNUBBQKBB-XZOQPEGZSA-N 460.452 4.308 0 1 JIAF Cc1[nH]c(C)c([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1I 962705486 NSRQNUWHQCFRQP-IUODEOHRSA-N 482.215 4.082 0 1 JIAF CCOC(=O)[C@H]1CN(Cc2ccccc2)CC[C@]12c1cccc(Br)c1CCN2C 963271508 UXEVZRSBSUTKKV-QPPBQGQZSA-N 457.412 4.218 0 1 JIAF CSc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)CC2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963528962 VJLJJAQRXVGFNE-LDJYKNEUSA-N 455.576 4.156 0 1 JIAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CCN2Cc1c[nH]c2ccc(Cl)cc12 1857745254 NEJRFSWIYJGXGB-QHCPKHFHSA-N 476.024 4.440 0 1 JIAF COC(=O)[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@]1(C)C=CC=CC=CC=C(C)[C@@H]1O[C@H](C)C(C)=C[C@]1(C)O 2356498779 IQUZSSIAEVCETL-VETWTDPESA-N 458.595 4.463 0 1 JIAF C[C@H](CCC(=O)NCc1ccccn1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356628541 XKTNGPORTGIVCX-NRGLIOTASA-N 498.708 4.076 0 1 JIAF COc1ccc(C2=Nc3ccccc3N(C(=O)c3cccnc3)[C@H]2C(=O)NC2CCCC2)cc1 169341547 QALPMYMSVRALMZ-RUZDIDTESA-N 454.530 4.299 0 3 JIAF COc1ccc(S[C@]2(C(=O)N3CCCC3)CC(=O)N(C(=O)C3CC3)[C@@H]2c2ccc(OC)cc2)cc1 203469901 UXZBEQYTQZBEBQ-SHQCIBLASA-N 494.613 4.067 0 3 JIAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2)c1 4206020 WUDKJYKCYDQSIN-LADGPHEKSA-N 455.986 4.433 0 1 JIAF C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC(C)(C)C)CC(=O)N1CCOCC1 14971742 GFEIJHATAPBSQT-ZWKOTPCHSA-N 487.563 4.193 0 1 JIAF CC(C)/C=C/C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1 15122126 BCKFBSQASKVSKD-KDIFKORWSA-N 489.616 4.135 0 1 JIAF CNCC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1 34014207 GXPIFAHKQNGNSM-UHFFFAOYSA-N 470.495 4.354 0 1 JIAF CC1(C)C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12 36415490 WXNMKLZXAKKCON-UHFFFAOYSA-N 477.464 4.276 0 1 JIAF CN1CCN(CCCNCc2ccccc2-c2cccc(CNCc3ccc4c(c3)OCO4)c2)CC1 45167427 WXYSFJRUXIFJIG-UHFFFAOYSA-N 486.660 4.099 0 1 JIAF COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CCc3ccccc3)C2=O)cc1OC 49035478 LWYQNZCYFLGHPE-UHFFFAOYSA-N 473.525 4.243 0 1 JIAF C[C@H](CC[C@@H](O)[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624796 MCVJTZAENNGXTM-ZOABGKKLSA-N 450.660 4.475 0 1 JIAF in-vitro Cc1cc(C)cc([C@H](O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1 72110275 ZWZAJXXFDVFSIP-DEOSSOPVSA-N 488.993 4.012 0 1 JIAF CCCCOCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074561 DWMRPRYXMOIKIC-QFIPXVFZSA-N 482.602 4.485 0 1 JIAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CC)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143943 CZZTWFDWNFQIDB-IRXDYDNUSA-N 456.587 4.276 0 1 JIAF COc1cc(C[C@H](O)[C@H](CC(=O)C[C@H](CC(C)C)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O 85595850 VMXWDRVRFNKGCK-PPNCUWOSSA-N 488.577 4.129 0 1 JIAF biogenic,in-vitro O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95874640 MQBPPPRPTBCWMV-NXCFDTQHSA-N 460.553 4.344 0 1 JIAF Nn1c(Nc2ccccc2F)nc2c(c(SCc3ccccc3)nn2-c2ccccc2)c1=O 103220981 MTALNIVBPANTIN-UHFFFAOYSA-N 458.522 4.471 0 1 JIAF O=C(Cc1ccccn1)OCc1ccc(C[C@@H](SCCc2ccc(F)cc2)C(=O)O)cc1 114960716 ZHDAXFFRDHBVRM-HSZRJFAPSA-N 453.535 4.478 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](CSc1nc(C)ns1)C2 148716754 ULKQZFRXRYHPCM-WNIIMYAPSA-N 485.675 4.092 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccn(-c4ccc(O)cc4)c3)c2)c2cncnc21 169707915 CUGOIQRYJCNOJD-UHFFFAOYSA-N 480.528 4.316 0 1 JIAF NCCCCc1[nH]c(=O)n([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)c1O 169721781 QWEKLYGZDYDZIP-RUZDIDTESA-N 494.680 4.182 0 1 JIAF COc1ccc([C@H]2C(C(=O)OC/C=C/c3ccccc3)=C(C(OC)OC)N=C[C@H]2C(=O)O)cc1Cl 169727771 FIKMDSGXQRZVPM-RZPZFSSYSA-N 499.947 4.347 0 1 JIAF CC(C)c1cc(CNc2nc(Nc3cc(C(C)C)[nH]n3)cc(O[C@@H]3CCCN(C)C3)n2)on1 203007302 QKGRJELBSIORAM-MRXNPFEDSA-N 454.579 4.263 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CC2CCC2)CC1 220753687 GLEFMSHGFRNELU-UHFFFAOYSA-N 479.602 4.193 0 1 JIAF CN(CCCc1ccccc1)Cc1cn([C@H]2CCCC[C@H]2OC(=O)COc2ccccc2)nn1 254111251 CMSMBSZHUSKCID-IZZNHLLZSA-N 462.594 4.449 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1C[C@@H]2C[C@H]1CN2C 473134944 DKZMYLYIWSBPPC-STQMWFEESA-N 457.893 4.062 0 1 JIAF Clc1ccc(C2=C[C@@H](c3nc4c(I)cnc(Cl)c4[nH]3)ON2)cc1 587077722 YTHYLHZONNNEEV-NSHDSACASA-N 459.074 4.486 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2c1 587225028 VFOINTVWGIYMHY-HSZRJFAPSA-N 462.575 4.161 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1(C)C 587341327 WBULEXFIIBSXRC-NTOOTBGVSA-N 499.535 4.448 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2cccc(N3CCNCC3)c21 587475238 NNDNJFBIBQKERY-LJAQVGFWSA-N 468.553 4.208 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1cc(OC)c(OC)c(OC)c1)CC2=O 587483049 UGUQRUPDOUGCRS-RUZDIDTESA-N 458.507 4.184 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cc(OC)cc(OC)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587583128 QLWGNVPNZYCLEU-FFCVWOAGSA-N 487.508 4.259 0 1 JIAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587704654 KMLOUCNJMDTIPF-JWMBXNKFSA-N 454.258 4.364 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(=O)NC3CC3)c3ccccc23)N1 587758132 PTLJQKFFCVPJGM-JCQPUDPBSA-N 456.359 4.445 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)NC(C)(C)C)cc2)N1 587841047 PCNIUVATTNJYCW-CWTRNNRKSA-N 455.393 4.289 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(Cl)s2)N[C@H](C)Cc2ccc(F)c(Br)c21 587850577 ZXULBFFJMQROJW-LZVRBXCZSA-N 460.752 4.479 0 1 JIAF CNC(=O)c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 653670275 DRTVUYIFGBDHDH-UHFFFAOYSA-N 479.650 4.047 0 1 JIAF COc1ccc(OC)c([C@]2(CC(=O)C(F)(F)F)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962636356 RYOKGKBXCBOMBM-QKFKETGDSA-N 467.484 4.363 0 1 JIAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@]2(c1ccc2c(c1)OCCO2)C1CCNCC1 962693604 CPCXNVAWUGJPHO-IBVKSMDESA-N 454.611 4.204 0 1 JIAF CC(C)NC(=O)Cn1cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c2ccccc21 962701781 RSIITSFLQHAGOF-UGKGYDQZSA-N 477.458 4.012 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2C12CCN(C(=O)c1ccccc1Cl)CC2 963155241 YKOKLGAFBRSYGR-QGZVFWFLSA-N 491.997 4.174 0 1 JIAF Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)C(c2ccc(Br)cc2)=COc2cc(O)ccc21 963513211 ZOUYPDNEUCXVTI-CPJSRVTESA-N 494.341 4.445 0 1 JIAF Cc1cccc2c1[C@@]1(CCCc3nc(CN)ccc31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853081 FKEYUFJARATING-BCHFMIIMSA-N 451.567 4.065 0 1 JIAF CCCCNC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772593755 CRTPDMOTJUVUTJ-UHFFFAOYSA-N 462.516 4.481 0 1 JIAF Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1C1CC1 1772645344 RZYISIGSIXJKBN-UHFFFAOYSA-N 480.931 4.296 0 1 JIAF COc1cccc(CN2C(=O)CN(C(=O)c3ccc(C(F)(F)F)nc3)C[C@@H]2Cc2ccccc2)c1 1857546957 IVOKYWRNGDTSDA-NRFANRHFSA-N 483.490 4.205 0 1 JIAF COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1 1857583489 OKSVHXNYIFGJAB-CYBMUJFWSA-N 497.400 4.231 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1c(Cl)cccc1-2 1857601086 MGDNIHFSZHBKLT-ZJNRKIDTSA-N 456.909 4.271 0 1 JIAF COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC(C)C 1857604937 PXTYVRGVEDPVEG-UHFFFAOYSA-N 450.417 4.462 0 1 JIAF CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N3CCCC3)cc2)cc1 1857612367 VTKHIMXHKJXPBK-UHFFFAOYSA-N 473.529 4.139 0 1 JIAF NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)s1 1857618860 DYQXYJCERCWWPL-SFHVURJKSA-N 479.606 4.335 0 1 JIAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 2356317060 MSFZGQMNKYHGSB-PPJWLVRDSA-N 474.678 4.001 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 767535 HAVHNORTNNUTDS-JYFHCDHNSA-N 460.530 4.163 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCN1CCCC1=O 4153464 LMXRUNCPSWDFGP-VWNXMTODSA-N 487.959 4.098 0 1 JIAF O[C@@H](COc1cccc2cnccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22934104 VTMYSQYPVDIAEB-AREMUKBSSA-N 453.586 4.382 0 1 JIAF CCC1(CC)C(=O)N(C(=O)NCCCC(=O)c2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1 27207005 SWVKNKJBJAILPJ-HSZRJFAPSA-N 452.507 4.111 0 1 JIAF O=C1c2c(c(=O)n3nc(-c4ccc(O)cc4)cc3n2Cc2ccccc2)CN1C1CCCCC1 29413633 GWKFDZJZGWKVDE-UHFFFAOYSA-N 454.530 4.205 0 1 JIAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 31829726 HYAITYUXKHHWLQ-PAWHMVCQSA-N 475.497 4.226 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC(=O)CC1 34587607 KINUYGKZQPWLLK-IZZNHLLZSA-N 486.603 4.299 0 1 JIAF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)[C@H]12 38140813 AJTULIWKBMDPCJ-PJFDBKACSA-N 480.557 4.435 0 1 JIAF COc1cccc(CNc2nc(N(C)C[C@@H](O)c3ccccc3)nc3cc(OC)c(OC)cc23)c1 82126525 HNKFFBIGKFVXKV-HSZRJFAPSA-N 474.561 4.438 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82198621 XTRFZNBZOZGNBU-LAUBAEHRSA-N 492.975 4.213 0 1 JIAF COCCN(C(=O)c1ccco1)[C@@H]1c2ccccc2C=C[C@@H]1N1CCN(c2ccccc2)CC1 84884074 GKBSIMSPQMHQAO-AHKZPQOWSA-N 457.574 4.327 0 1 JIAF COc1ccc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cc1 96907441 WXGVTZYUTNQLMV-HXUWFJFHSA-N 471.517 4.183 0 1 JIAF O=C1[C@@H]2[C@H](C(=O)N1CCc1ccccn1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 101964139 OIQDTYKUQLYDDR-QTGCHDBNSA-N 474.986 4.071 0 1 JIAF O=C1OC[C@@H](c2ccc(F)c(F)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 116186043 PSUNWODMIYVULL-IBGZPJMESA-N 459.416 4.158 0 1 JIAF CCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291262 ODLUKORLPUOBGR-LUQKVYGDSA-N 470.346 4.026 0 1 JIAF C[C@H](CC[C@@H](O)[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 169621726 YVBBHGWYMPLXND-UQDNXEJKSA-N 450.660 4.475 0 1 JIAF COc1cc([C@H]2c3sc(=O)[nH]c3Sc3c2c(O)n(-c2ccc(C)cc2)c3O)ccc1O 169690399 FQASXUGYENCRQY-OAHLLOKOSA-N 454.529 4.306 0 1 JIAF O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@H]5C[C@@H]54)[C@H]3C2=O)CC1 169691841 DBWUIZGNBARRLJ-OVHIBMJUSA-N 481.596 4.223 0 1 JIAF COc1cc2c(cc1Nc1nc(Cc3c(Cl)cccc3Cl)c3[nH]cnc3c1C(N)=O)CNCC2 200870281 UFOABOLPOKQZFV-UHFFFAOYSA-N 497.386 4.352 0 1 JIAF CCc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1 221388207 HOQGPCXOTCMCAD-MDZRGWNJSA-N 461.538 4.014 0 1 JIAF O=C(Nc1cnn(-c2cccc(C(=O)NCCCN3CCCC3)c2)c1)Nc1ccccc1Cl 299818586 AEIFWDBNYVIAIQ-UHFFFAOYSA-N 466.973 4.385 0 1 JIAF Cc1csc(SCc2ccc(-c3nc4cc(S(=O)(=O)N5CCOCC5)ccc4[nH]3)cc2)n1 587021996 SMOTWSKOFXOJAE-UHFFFAOYSA-N 486.644 4.308 0 1 JIAF O=S(=O)(c1ccc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c2c1)N1CCOCC1 587164312 PWMDZVSYYWGMCH-XMHGGMMESA-N 469.563 4.373 0 1 JIAF CN[C@H](c1cccnc1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587221027 FCEQVTHIJBIHIG-LJQANCHMSA-N 461.469 4.086 0 1 JIAF Cc1ccc([C@]2(C[C@@H](C(=O)O)n3cncn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587336692 AJFXKWZVRKEGSG-LLGBQNBKSA-N 487.487 4.402 0 1 JIAF COc1ccc([C@H]2Oc3ccc(C)cc3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1OC 587415092 YOOPIBUSNFGXJE-SHQCIBLASA-N 459.498 4.466 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2cc(Br)c(Br)cc2[nH]1 587566659 WWTLAROLWIHMFE-UHFFFAOYSA-N 478.181 4.007 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(Cl)cc12 587697128 LYFMNTDRFPLLQM-WVDJIFEKSA-N 451.723 4.438 0 1 JIAF COc1ccc([C@]2(CCN(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587738623 BSOFIZZXKNCSKQ-FPTDNZKUSA-N 451.380 4.335 0 1 JIAF CCOC(=O)COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587793507 NJDWVGHJQPBOPE-XUSGNXJCSA-N 452.320 4.162 0 1 JIAF CCOC(=O)[C@@]1(c2cc(Br)ccc2OC)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962631089 QGSBFFGQRUBBHZ-PSLXWICFSA-N 478.383 4.158 0 1 JIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 962701619 KKAHMOUASVPWBD-NFBKMPQASA-N 467.459 4.045 0 1 JIAF CCOC(=O)CCC[C@]1(c2ccccc2Br)NCCc2ccc(C(=O)N(C)C)cc21 962921845 FERHXEDWKJTMOV-XMMPIXPASA-N 473.411 4.274 0 1 JIAF COC(=O)c1cc([C@@]2(c3cccc(Cl)c3Cl)NCCc3ccc(C(=O)N(C)C)cc32)cn1C 962934193 VTSVOULEQJDKGU-VWLOTQADSA-N 486.399 4.258 0 1 JIAF COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12 963106936 NGOHATLWNPOJFK-NJTBCWBZSA-N 488.600 4.211 0 1 JIAF COc1ccc([C@@]2(c3ccco3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963176355 HOPPZGHVRABGDG-OXQOHEQNSA-N 452.816 4.246 0 1 JIAF CC(=O)NC[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772574269 XJEVVZBRJMLMFE-CQSZACIVSA-N 459.547 4.083 0 1 JIAF O=C(Cc1cccc(C(F)(F)F)c1)NCCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 1772587142 RVHNIIFKRVAYAT-UHFFFAOYSA-N 469.438 4.445 0 1 JIAF Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccccc2)cc1 1857556402 RNTYMOIRHJASQS-DHZHZOJOSA-N 450.604 4.328 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(C)=O)n1 1857759340 PEJUBMHYQKMFOZ-UHFFFAOYSA-N 482.972 4.385 0 1 JIAF CCN(CC)CCCNc1cc(N2CCNCC2)nc(=NCc2cccc(-c3ccccc3)c2C)[nH]1 1911576099 KXCCSTZOVPRPNP-UHFFFAOYSA-N 487.696 4.039 0 1 JIAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1O[C@H]1C[C@H](N)C1)n([C@@H](C)c1ccccn1)c(=O)n3C 1911577658 SJZSANRUEJZJLR-SZMVWBNQSA-N 484.560 4.033 0 1 JIAF Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)no1 4092313 QBLWIVJZYWBSCS-RUZDIDTESA-N 493.539 4.069 0 3 JIAF Cc1cc(NC(=O)C2=CC3=N[C@H](c4ccc(Cl)c(Cl)c4)C[C@H](C(F)(F)F)N3N2)no1 100445299 GXVBZFUYFUYVNP-GXTWGEPZSA-N 460.243 4.407 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 773171 LTWRAMMDOXPQIE-JHBZICRXSA-N 460.933 4.389 0 1 JIAF Cc1c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 1632330 FMTCJDLLZQPOSR-UHFFFAOYSA-N 482.565 4.159 0 1 JIAF COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cn3)c3c4ccccc4n(C)c3c2=O)cc1 8595666 GSPYAADVVYFSHT-UHFFFAOYSA-N 459.893 4.187 0 1 JIAF COc1ccc(-c2nc(C(=O)N3CCN(C(=O)NC(C)C)CC3)sc2-c2ccc(OC)cc2)cc1 13735868 MCQULDNAORUORL-UHFFFAOYSA-N 494.617 4.370 0 1 JIAF CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1=O 13780683 UWVMXGKBLZZTBY-XMMPIXPASA-N 485.584 4.143 0 1 JIAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1)c1cccnc1 25200251 VTZSMXMANSLPEN-KNQAVFIVSA-N 494.473 4.123 0 1 JIAF biogenic OC[C@@]1(CCCc2ccccc2)C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 26002045 ONHZVISJAPERIM-IYGIIXAHSA-N 489.656 4.204 0 1 JIAF O=C(O)CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2 26012237 VFXVPEFNCAQRIE-NYSPXZGUSA-N 491.556 4.170 0 1 JIAF CCS[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 26733800 ZDRROHWAEYFVIA-HJIBZVINSA-N 458.532 4.170 0 1 JIAF COC(=O)c1cc2c(c(Br)c1C(=O)OC)CC[C@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 27524703 FERKNNXIQYASNI-RTOPAQNCSA-N 467.356 4.206 0 1 JIAF Cn1nnc(CN[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)n1 27642968 IGSOVECSOZYGEW-QGZVFWFLSA-N 459.394 4.295 0 1 JIAF CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(I)cc2)c2ccccc12 28527099 OKUUVDKNWDYXIC-KRWDZBQOSA-N 480.371 4.120 0 1 JIAF O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC[C@H]1CCO 34643546 FIUQBVQVQVVBHN-QHCPKHFHSA-N 478.559 4.407 0 1 JIAF Nc1ncc(Cl)c(C(=O)N[C@H]2c3ccccc3-c3c(-c4nc5ccncc5[nH]4)cccc32)n1 34777459 RCHSWIOHLXMCES-FQEVSTJZSA-N 453.893 4.150 0 1 JIAF CS(=O)(=O)NC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1 40564226 BLLQMEIXCAJQKW-VLIAUNLRSA-N 477.982 4.027 0 1 JIAF COc1c(C)cc(I)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1 45321704 DHGACNUERUPGKO-UHFFFAOYSA-N 477.346 4.042 0 1 JIAF CNCc1cc(NC(=O)OC[C@@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1 45374813 OLHRAPVKZSUQLY-LJQANCHMSA-N 478.578 4.007 0 1 JIAF COc1c([C@@H]2C[C@H]2c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C 59185701 HEKAVWSAFBOGOD-RBUKOAKNSA-N 485.606 4.082 0 1 JIAF CCCN(CCC)c1cc2nc([S@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2cc1NC(C)=O 72170702 LWXYBNRPPFNKFS-XIFFEERXSA-N 471.627 4.476 0 1 JIAF COc1cc2nc(N3CCCN(C)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82127216 RADIPIWDLFLCTH-UHFFFAOYSA-N 475.515 4.420 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)cc1 84705311 ACUPSNHTSUMDJF-HSZRJFAPSA-N 472.936 4.380 0 1 JIAF CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccc2C(F)(F)F)CC1 84726307 IAJVLEUGAMKKGM-HSZRJFAPSA-N 473.539 4.321 0 1 JIAF CN(C)C(=O)[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12 84739538 RUKSKNXOEXKBPC-SFHVURJKSA-N 451.007 4.352 0 1 JIAF Cc1oc(=O)oc1COC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 84741399 BGDXUUMTIYGCCM-UHFFFAOYSA-N 473.909 4.068 0 1 JIAF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1F 95580873 RDPUYEVMJJXGRV-UHFFFAOYSA-N 459.890 4.263 0 1 JIAF CC(C)[C@@H]1C(=O)N[C@H](c2ccc3c(c2)OCO3)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 95664808 AVKBHOYPOJUHQT-KDEGZRBQSA-N 464.562 4.487 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H](CO)N3C)cc1 95877618 LDBJMIMXUXPDIQ-KHMOSXFSSA-N 482.577 4.064 0 1 JIAF O=S(=O)(Cc1cccc(I)c1)N1CCC(Cc2ccccc2)CC1 96271764 ZHAFILXCNOYRFH-UHFFFAOYSA-N 455.361 4.076 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@@]12Cc1ccc3ccccc3c1C2 136096509 WWHBVDPXSKVTSJ-HHDUDMGVSA-N 493.603 4.074 0 1 JIAF COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 238730994 UBTUMRAEQXKCDO-YZSLYWCZSA-N 470.562 4.012 0 1 JIAF C[C@@H](CCC[C@@H](C)CCC[C@H](CCCC(C)(C)O)COS(=O)(=O)O)CCOS(=O)(=O)O 238788320 HPNWHFAQDFCLQZ-CEXWTWQISA-N 490.681 4.186 0 1 JIAF COc1ccc(COc2ccc(Cn3cnc4cc(OC)c(OC)cc4c3=O)cc2OC)cc1OC 299837707 PFJOIHWQIPKUKT-UHFFFAOYSA-N 492.528 4.067 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299880004 LPJTVMORWILYQO-NLWGTHIKSA-N 464.324 4.009 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c12 587071446 MOWWJEJPLTVAJG-KRWDZBQOSA-N 479.002 4.275 0 1 JIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(C(=O)OC)nc3[nH]2)c1C 587166409 YVBNTPHDSRFLHS-UHFFFAOYSA-N 450.470 4.080 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]2COC[C@H]1CC1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337682 MIQOULAWUOQIJK-HMFYCAOWSA-N 469.509 4.427 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(F)cc1)(C1CCN(C(=O)C(F)(F)F)CC1)O2 587381690 JQQFJKJAHKWQKO-JOCHJYFZSA-N 450.432 4.378 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1 587660191 CXGHGTYSOMWESW-QGZVFWFLSA-N 451.498 4.490 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)N(C)C=C2OCc2ccccc2)N1 587761493 UVFYVDRRHVJYMO-PSLXWICFSA-N 473.342 4.290 0 1 JIAF C[C@]1(c2cc(Cl)ncc2Br)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962627514 GMLUMEWNVGVUPM-BBRMVZONSA-N 465.653 4.259 0 1 JIAF CCN1C(=O)COc2ccc([C@H]3c4c(C)cccc4C[C@H](CC(=O)O)N3C(=O)OC(C)(C)C)cc21 963854052 MHVWVAHDWPYKIE-CLOONOSVSA-N 480.561 4.466 0 1 JIAF CC(C)COc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O 1772624272 GQFAKQOBPPYQMR-UHFFFAOYSA-N 462.598 4.095 0 1 JIAF CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3C)ccc21 1772643941 PCJRLTPRBXAYJZ-UHFFFAOYSA-N 498.587 4.382 0 1 JIAF CCCN1CCN(Cc2cc(-c3ccc(CN4CCOCC4)cc3)nc3ccc(F)cc23)CC1 1857566938 CZDFDAWAFAOVQV-UHFFFAOYSA-N 462.613 4.401 0 1 JIAF CCCCn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21 1857598842 UHEHQSWAPGZRHJ-UHFFFAOYSA-N 493.571 4.040 0 1 JIAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NC2CCC(F)(F)CC2)C[C@H]1O 2356289101 PLYTUTDKXKCIIG-UWHLTILDSA-N 485.497 4.230 0 1 JIAF CC[C@@H]1Cc2cc(O)ccc2-c2c(OCCO)cc3c(c21)C[C@H](O)[C@@H](c1ccc(O)c(OC)c1)O3 2356731145 DHCLIIHAOZIODH-WGOLNMHCSA-N 478.541 4.231 0 1 JIAF CC[C@@]12C(=O)N(c3ccc(C)cc3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12 15936627 RJOXGGROYQQTPA-SOLZYKTISA-N 489.572 4.076 0 3 JIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1CCC1=CCCCC1 72139802 KCPARBQBMKLYSR-DEOSSOPVSA-N 488.717 4.103 0 3 JIAF COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)cc(OC)c1 201443822 YKDLHBOVBHJXIM-KRWDZBQOSA-N 460.596 4.041 0 3 JIAF C[C@H]1C[C@H](C)CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C1 4048732 XGUDYUQTYXQFAO-OALUTQOASA-N 463.582 4.050 0 1 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OC)cc(OC)c1 4052983 SJXCLKHCALGZKM-AOYPEHQESA-N 460.530 4.163 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2)c(OC)c1 4296330 JBELEUUSZGVHOO-UPVQGACJSA-N 471.985 4.051 0 1 JIAF CO/C(=C\c1ccc(O)cc1)C(=O)N/C=C/c1cc(Br)c(O)c(Br)c1 13378881 DIAAHMADUFVQJZ-OCSBKKPVSA-N 469.129 4.397 0 1 JIAF O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1 13493012 TZOUCQOJXCRYRE-UHFFFAOYSA-N 484.579 4.431 0 1 JIAF O=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 13493122 RISQKYKOQGWYDC-VWLOTQADSA-N 466.449 4.454 0 1 JIAF CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(I)nc21 13780551 KZBYGJHGWIMULJ-UHFFFAOYSA-N 485.329 4.009 0 1 JIAF C[C@@H]1CO[C@@]2(C)Oc3c4c(c5c(c3C[C@@H]12)O[C@@]1(C)OC[C@@H](C)[C@@H]1C5)O[C@@]1(C)OC[C@@H](C)[C@@H]1C4 14885872 HFZTVRRNBDAJIS-PKEOJEOZSA-N 456.579 4.487 0 1 JIAF O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1 22927424 VVGGTFABAXUKNX-DEOSSOPVSA-N 456.533 4.405 0 1 JIAF COc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 27645516 RTYBEMRAXWNHLF-UHFFFAOYSA-N 482.072 4.496 0 1 JIAF CN1CCN(CCCCNc2cc(-c3ccc(N4CCN(C)CC4)cc3)nc3ccccc23)CC1 28640687 NOGIMSNXAMGZAV-UHFFFAOYSA-N 472.681 4.093 0 1 JIAF N=C(N)SCCCOc1oc(=O)c2cc(NC(=O)CCc3ccccc3)ccc2c1Cl 28757405 NBUYUEIRSZOOKI-UHFFFAOYSA-N 459.955 4.413 0 1 JIAF CC(=O)N1[C@H]2CC[C@@H]1CC(CN1CCC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC1)C2 28979993 UUIZLNSNFOSYKR-ZKSIIRFLSA-N 470.511 4.220 0 1 JIAF O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2c1 40951551 HUPWJKZBMGOXCR-UHFFFAOYSA-N 468.586 4.269 0 1 JIAF CCCCCCOc1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1Cl 42990012 FZQKLCODLKAOGJ-UHFFFAOYSA-N 479.470 4.493 0 1 JIAF CCCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(c1ccc(C(=O)OCC)cc1)CC2 53230581 JIFAMUYNXPIZSI-XMMPIXPASA-N 483.653 4.300 0 1 JIAF COc1ccc(-c2cnc(-c3cnc(N4CCC[C@@H](C(N)=O)C4)nc3-c3ccco3)s2)cc1 82165827 ZCUZHDPYTLWJBJ-MRXNPFEDSA-N 461.547 4.237 0 1 JIAF O=C(/C=C/c1ccc(Cl)cc1)N[C@]12CCC(=O)[C@@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 84534175 LEZJEUHTDDKUOY-BNLIUSHLSA-N 489.015 4.311 0 1 JIAF COc1ccc([C@@H]2C(C(=O)O)=CNC(C(OC)OC)=C2C(=O)OC/C=C/c2ccccc2)cc1Cl 84654148 MNPCYUIPZOBQKZ-TYOLEZHBSA-N 499.947 4.134 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95691955 MRCAHRJZOZLPQK-RNHFSVANSA-N 488.673 4.214 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95701185 KHGWYQNTVNQZQS-ISJBWFOZSA-N 463.622 4.391 0 1 JIAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@@H]2N1CC 100094587 XMWVGMSKJROREA-SBRUOBNCSA-N 469.585 4.171 0 1 JIAF O=C1C[C@@H](c2ccccc2C(F)(F)F)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 101654742 FPKSWIKAFJYFNS-IBGZPJMESA-N 499.455 4.389 0 1 JIAF C[C@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@H](C)Nc4cc(F)cc(F)c4)c3o2)CCO1 116735044 LXCSAPOGAXFOIJ-GJZGRUSLSA-N 471.504 4.171 0 1 JIAF O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cnn(CC(F)F)c3)nc2n1 169704089 SLFNZIYIXQVRDI-UHFFFAOYSA-N 451.481 4.298 0 1 JIAF Cn1cc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)cn1 169710592 QWDMFZWAFQYQCR-OAQYLSRUSA-N 482.587 4.214 0 1 JIAF Fc1ccc(N2CCN([C@H]3CC[Si](c4ccc(F)cc4)(c4ccc(F)cc4)C3)CC2)cc1 170112494 OVXHOHJLTMSIKP-DEOSSOPVSA-N 452.596 4.261 0 1 JIAF O=C(N[C@H](c1ccc(F)c(Cl)c1)[C@H]1CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1 207577079 SYKRLDPZXIDMRJ-FDDCHVKYSA-N 483.975 4.094 0 1 JIAF C[C@@]1(c2sc(-c3ccnc(-c4ccsc4)c3)cc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(N)=N1 217750904 AWAMUWVIPTUDIC-LEWJYISDSA-N 494.063 4.352 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1 218136427 GBGXXLPKYDLGDN-YNHOBRIKSA-N 482.299 4.457 0 1 JIAF O=C(c1cccc(-c2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)c1)N1CCCC1 219749510 BYVQZIUSFGGVMI-HHHXNRCGSA-N 456.586 4.388 0 1 JIAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1 221667148 GBGXXLPKYDLGDN-XIZWVBILSA-N 482.299 4.457 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccccc1)C2 261140401 MYQNMAVASRUUIC-IMGVDEBUSA-N 461.602 4.356 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299886758 XSJWAENJUJHBMW-HGPLWSSJSA-N 487.940 4.158 0 1 JIAF COc1ccc(C=O)c2cc(-c3nc4c(Cl)ncc(I)c4[nH]3)oc12 586903798 NPDMAUOWJTZHCN-UHFFFAOYSA-N 453.623 4.450 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(F)c(Br)c3[nH]2)c1 586950771 CQUWAYMOPYQCLD-UHFFFAOYSA-N 489.164 4.335 0 1 JIAF FC(F)(F)c1cc(-c2ccccc2)nc2c(Br)c(-c3nc4ncc[nH]c-4n3)nn12 587121086 RHEDJTJDASCRLJ-UHFFFAOYSA-N 460.217 4.463 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C(F)(F)F)cnc5[nH]4)nc3n2)cn1 587128864 RVSMYRKYKHMZPG-UHFFFAOYSA-N 477.401 4.021 0 1 JIAF COC(=O)C[C@]1(c2ccc(C(=O)OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354091 TYWHRLWNBWZHCD-JYFHCDHNSA-N 464.445 4.135 0 1 JIAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@@H]2C1 587386233 HVWULVHXFUCJNK-USSDFCRPSA-N 466.578 4.033 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587580646 CKWCUUWJTORQNE-YBZFOXLFSA-N 470.525 4.307 0 1 JIAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(CO)ccc21 587608567 LPXJZTYPGVEOOK-RBJSKKJNSA-N 450.446 4.334 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc4n[nH]cc4c3)c(=O)c3ccccc23)cc1OCC 587669043 IGENXZATQNUCPL-UHFFFAOYSA-N 454.486 4.426 0 1 JIAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OCC(=O)O 587698642 ZGSQOAVPRSFKMA-LZVRBXCZSA-N 458.711 4.337 0 1 JIAF CCOC(=O)[C@@H]1CCC(=O)[C@H]([C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1 587710587 SYFPKFNXHGHLRU-ZJGWCVBLSA-N 480.296 4.429 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2c(F)cccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587718706 JGGCBYRPGNDXKP-SBKAZYGRSA-N 456.258 4.042 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)[C@@H](n3cncn3)[C@@H](c3ccccc3)C2)N1 587761434 UHBCTAOVYLGCFS-XMSXUTLMSA-N 469.358 4.297 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2nc(-c3ccc4c(c3)OCO4)no2)N1 587793026 JDSPEVSXXAPHCJ-FIKIJFGZSA-N 460.303 4.359 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@]3(C2)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587841014 OTECICSBYBZTQX-IVZQSRNASA-N 494.430 4.177 0 1 JIAF CCN(C(=O)C[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1ccccc1C 962707698 YAMDQEMTXWGKPM-GCJKJVERSA-N 452.448 4.410 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(CCCCC(=O)c1ccc(C3OCCO3)s1)NCC2 962927125 DUIXJBRYEGHDNF-VWLOTQADSA-N 456.608 4.300 0 1 JIAF C[C@@]1(Cc2nc(-c3ccc(Cl)cc3)no2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962996671 QEAYXXMSHRAWQQ-VLIAUNLRSA-N 454.260 4.378 0 1 JIAF Cc1ccc(C)c(-c2n[nH]cc2[C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963132340 AHHQIUOJHWKWHB-HKUYNNGSSA-N 454.552 4.486 0 1 JIAF COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(c3ccccc3)CC2)cc1OC 1857545137 DSGPDKAEAQIJHT-UHFFFAOYSA-N 477.609 4.484 0 1 JIAF CC(=Cc1coc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356383589 RINOSSPYIGLHTK-XHONRMLZSA-N 461.599 4.408 0 1 JIAF O=C(C=Cc1ccc2c(c1)OCO2)Nc1cccc(C(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)c1 2356657088 UQLAFBTWOXWWKY-GMAHTHKFSA-N 461.562 4.062 0 1 JIAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4050837 OXZDLAAFLACGIR-VIOWHOEJSA-N 463.347 4.203 0 1 JIAF COc1cc2nc3c(c4c2c(c1OC)NCC4)CCc1cc(OCCCN2CCN(C)CC2)ccc1-3 27193033 MYWRPCORAYNKNZ-UHFFFAOYSA-N 488.632 4.002 0 1 JIAF COc1cccc(-c2c3n(c(=O)n(C[C@H](N)c4ccccc4)c2=O)[C@@H](c2ccccc2)CC3)c1F 28128581 XBVPJDQBUFALDA-FCHUYYIVSA-N 471.532 4.060 0 1 JIAF COc1cc2c(cc1N1C[C@H](C)N(C)[C@H](C)C1)N(S(=O)(=O)c1ccc3ccccc3c1)CC2 28960695 DPBWBYIGPQXZBC-KDURUIRLSA-N 465.619 4.129 0 1 JIAF CCOC(=O)[C@@H](C)ONS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 28967201 RHQSXEALXQMPAV-OAHLLOKOSA-N 497.495 4.028 0 1 JIAF COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)s1 36176595 AOWOTPRAOFUJLY-NLSFWIRASA-N 492.018 4.291 0 1 JIAF CC(C)CCc1cc(S(=O)(=O)Cc2ccccc2)nc(S(=O)(=O)Cc2ccccc2)n1 40952247 WIWQVVDDDMRCQI-UHFFFAOYSA-N 458.605 4.013 0 1 JIAF C=CCN(C)C(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 44681395 LOYDRRJEOCNYIZ-KFJFRPCUSA-N 483.678 4.205 0 1 JIAF biogenic CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncccc4c23)c1 72190134 FKVUUHNQEIBVAF-UHFFFAOYSA-N 490.629 4.309 0 1 JIAF investigational CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCC1CCCCC1 82071200 SBEBZXOGWMBYEO-OAQYLSRUSA-N 489.663 4.249 0 1 JIAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143765 JZTQWBCRRRFGHE-ROUUACIJSA-N 468.598 4.420 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](CC2CCCCC2)N3)cc1 82205990 QDEBKMOIJJWCNH-QHCPKHFHSA-N 489.620 4.229 0 1 JIAF CNC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)CCCC(=O)N4C)ncc2Cl)c1 84713094 LVXQLMJEKSIZDV-UHFFFAOYSA-N 450.930 4.276 0 1 JIAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1ccccc1)O2 95700073 ZJAVDKAJIVGZAE-IPVFLDMMSA-N 487.600 4.049 0 1 JIAF COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccc(C)cc1 103233090 JQUZETBZKCBLIE-SFHVURJKSA-N 451.523 4.094 0 1 JIAF CC(=O)O[C@@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@H](OC(=O)c4ccccc4)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103559892 IDDLQFSLFADOOA-CHZZQOQZSA-N 478.585 4.278 0 1 JIAF biogenic,in-vitro Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccc(C)[n+]([O-])c3)c2)ccc1F 139912133 QLURYKVIFSRCNJ-UHFFFAOYSA-N 454.465 4.100 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1cccc(C)n1)CC2 143950991 PAFHAOSUMLJLLD-UHFFFAOYSA-N 462.521 4.349 0 1 JIAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@H](N)C2CC2)NC(=O)[C@@H](C)c2ccccc2)cc1 144740418 FCXPXNRKKALRMV-WJQBNGMASA-N 465.638 4.316 0 1 JIAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4csc(-c5cccnc5)n4)c3)cc2C1 167953180 UNIBCIFGYIERHY-UHFFFAOYSA-N 483.597 4.375 0 1 JIAF CCOC(=O)C1=C(Nc2ccc(Cl)cc2)C(=O)N(c2ccc(Cl)cc2)[C@H]1C(=O)OCC 299828703 SBYJKMAVSHOCSZ-LJQANCHMSA-N 463.317 4.201 0 1 JIAF COc1cc2ncn(Cc3ccc(OCc4cccc(F)c4)c(OC)c3)c(=O)c2cc1OC 299832021 JOWNSYPAIRTPBP-UHFFFAOYSA-N 450.466 4.189 0 1 JIAF COc1cc(Nc2nc3n(n2)C2(CC2)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1 299834252 RKELUJLKVGWPHP-UHFFFAOYSA-N 473.512 4.090 0 1 JIAF COc1cc(Nc2nc3n(n2)[C@@H](c2ccccc2)CCN3CC(C)(C)O)ccc1-n1cnc(C)c1 299835469 WHVYNJMAHPWJFG-OAQYLSRUSA-N 473.581 4.095 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@H]3C(=O)N[C@@H](C)CO)ccc2c1 299879388 KQJSVTXTVPXFDH-BASPBRSGSA-N 496.648 4.015 0 1 JIAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2c(I)cnc(Cl)c2[nH]1 586917606 UDDFKPPBURHPAT-BBATYDOGSA-N 467.694 4.432 0 1 JIAF O=S(=O)(c1cc(-c2nc3c(S)nc(S)nc3[nH]2)ccc1Cl)N1CCc2ccccc21 586956884 YKKSLOHYLVHEMW-UHFFFAOYSA-N 476.008 4.002 0 1 JIAF Cc1cc(-c2nc3cc(I)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125816 SBTOMNXOYJGKBE-UHFFFAOYSA-N 481.237 4.404 0 1 JIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(Br)c(Br)cc2[nH]1 587225792 UOXCSJQVCPEIPE-SNVBAGLBSA-N 453.134 4.172 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349065 PCPDTVGYNHCTFV-NLFFAJNJSA-N 458.482 4.027 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ncc(Br)cn3)c(=O)c3ccccc23)c(O)c1 587664884 FYNAEODUIAYKCI-UHFFFAOYSA-N 466.339 4.157 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2C(=O)CCC2=O)(c2ccccc2Cl)N1 587694284 GQQFSFBZJJKYDV-LAJNKCICSA-N 465.750 4.168 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587726977 ALUIWINQWLCMGS-MCMMXHMISA-N 463.322 4.341 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587733168 PWVAEDOUTRZXPN-GTJPDFRWSA-N 452.295 4.293 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587742180 QJIZSYSFRNZUFE-RRBDUCOWSA-N 461.375 4.375 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587764133 OKHIEICYLXFHMW-IPQOISQHSA-N 474.330 4.169 0 1 JIAF CC(C)c1cccc(OCCN2[C@H]3CC[C@H]2CC(NS(=O)(=O)c2ccc(F)c(F)c2)C3)c1 653688515 GBFUMVREOPDVJR-PMACEKPBSA-N 464.578 4.441 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)n1C 653728004 GOLAHDQVVNCLCU-QFBILLFUSA-N 492.571 4.490 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ncccc23)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645972 UABBQFARZRQOJW-DWACAAAGSA-N 452.558 4.117 0 1 JIAF Cc1cc(C)cc([C@@]2(c3ccc(CN4CCN(C)CC4)cc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963038626 ZLSYRSGXCRKINS-NLGDKJDOSA-N 494.683 4.396 0 1 JIAF CCOC(=O)c1cccc([C@]2(c3ccc(OC)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963230899 QOCPIMZANKPWSA-WNJJXGMVSA-N 482.536 4.311 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CC[C@H]2[C@H](C(=O)NCC(C)C)[C@H]21 963863284 SEKNPFTYXJTJGX-CFILZRTDSA-N 470.610 4.255 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CC[C@H]2[C@H](C(=O)NCC(C)C)[C@H]21 963863285 SEKNPFTYXJTJGX-GTYTZMOVSA-N 470.610 4.255 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@H](O)C2)cc1 1772623455 YZMZVWNQHSBDHP-ITSWEJNFSA-N 459.537 4.102 0 1 JIAF COC1=CC(=O)N(CCCNc2ccnc3cc(Cl)ccc23)[C@]1(O)Cc1ccc(F)cc1 1772631113 CYRMHWZVQOLTGP-DEOSSOPVSA-N 455.917 4.133 0 1 JIAF C[C@H](NC(=O)[C@H]1C[C@H](F)C1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](O)C2)cc1 1772639068 AYZKIOGHSCJKTD-RNVYBPCISA-N 452.570 4.450 0 1 JIAF Cc1cc(=O)oc2cc(OCc3cn(CCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12 1857546403 CRQJIBCBTZTSOY-UHFFFAOYSA-N 473.485 4.238 0 1 JIAF COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](COC(C)(C)C)C(=O)O)c3ccccc23)cc1 1857555510 LPNGQAKQDHEARU-QFIPXVFZSA-N 472.563 4.329 0 1 JIAF N[C@H]1CC[C@H](N=c2nc3c(ncn3[C@H]3CCCCO3)c(Nc3ccc(Br)cc3)[n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c2cccc3ccccc23)C(=O)N1Cc1ccccc1 61923455 OITHVDZISFMZCE-DEOSSOPVSA-N 469.585 4.257 0 3 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4053206 LMMQDNISMADOIP-USZFVNFHSA-N 453.542 4.230 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4204890 CTQZMJVNMZSYQL-SCTDOJESSA-N 474.557 4.426 0 1 JIAF O=C(CCc1c[nH]c2ccccc12)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13476867 PRAMZIFFSPSSCP-DEOSSOPVSA-N 455.514 4.165 0 1 JIAF COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)Nc5cc(C)on5)CC4)cc(C)nc23)cc1OC 20279869 KUBQUJXWQPGCGC-UHFFFAOYSA-N 490.564 4.182 0 1 JIAF C[C@H](CN1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 22931035 GRSJCQNPOIIGRR-HXUWFJFHSA-N 464.564 4.348 0 1 JIAF Cc1cc(C)cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)c1 24985003 OYSKVILZFAAMME-SXOMAYOGSA-N 466.585 4.165 0 1 JIAF biogenic CC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)OC(C)=O)[C@H]1O[C@@H]2C/C(C)=C\CC[C@@]1(C)OC(C)=O 38734591 UOMBURBYNOYDKO-HCUZRPHYSA-N 462.583 4.288 0 1 JIAF CN1CCN(CCCNCc2cccc(-c3ccc(CNCCc4ccccc4)cc3)c2)CC1 45168946 IVAUDYHJXSRXDC-UHFFFAOYSA-N 456.678 4.413 0 1 JIAF C[C@H]1CN(C(=O)c2ccc(-c3ccncc3F)c(F)c2)CCN1C(=O)c1ccc2cc[nH]c2c1 49051595 NXYIECURMPFRGT-INIZCTEOSA-N 460.484 4.495 0 1 JIAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@H](N)Cc2ccccc2)nn1 70463223 KYTVWAYPPPKGDG-PKOBYXMFSA-N 464.463 4.456 0 1 JIAF COC(=O)[C@]1(Cc2ccc(OCc3ccccc3)cc2)[C@H](C)C(=O)N1Cc1ccc(OC)cc1 72118673 JQYSDFRDDHOUQL-NGOKVRLYSA-N 459.542 4.407 0 1 JIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 73165221 IKJZLFTZCFPOCO-AREMUKBSSA-N 494.582 4.338 0 1 JIAF CC1(C)C=Cc2nc(CN(c3ccccc3)S(=O)(=O)c3ccc4c(c3)OCO4)ccc2O1 73220330 QLNXFRQAVUNBGV-UHFFFAOYSA-N 450.516 4.390 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82069433 CZFMSOVREFVTDC-QHCPKHFHSA-N 488.657 4.443 0 1 JIAF CCCCOC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82081130 UNPOQVYFIFXJST-FQEVSTJZSA-N 481.574 4.114 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)NCCc2cccc(F)c2)cc(OC)c1OC 82144364 BSOASQSEVPVZAX-UHFFFAOYSA-N 494.567 4.271 0 1 JIAF CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206844 GYEVPMYKCOCVMU-SFHVURJKSA-N 473.360 4.068 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)cc1 82213500 MDOLNRHPMIGHBL-VAYYINJRSA-N 492.660 4.416 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2 95688330 KZQLWMFDTATSFP-CUVVAGTFSA-N 497.636 4.050 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95690351 YJDVPIUPODSEFW-OHUGHZGNSA-N 473.658 4.421 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)Nc4ccc(F)cc4)CC(=O)N3[C@H]2CO)cc1 95866038 JZNAXNDBIPUARO-USZFVNFHSA-N 459.521 4.004 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3C)cc1 95878517 MINTUMWMERYQBK-BUALBWRZSA-N 478.614 4.233 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2ccc(N3CCOCC3)nc12 96175718 IROGUKJVAOHNCZ-UHFFFAOYSA-N 487.564 4.451 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]21C 96286567 UWNQSONNONTGTF-LZQXZSSUSA-N 486.605 4.336 0 1 JIAF C[C@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccc(Cl)cc1 101338065 HBCBDBJOYXEMJV-GIEZCARCSA-N 462.968 4.266 0 1 JIAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3nc(C)ns3)cc2F)CC1 103225251 NAALIFWBMQLWGT-QHCPKHFHSA-N 467.614 4.384 0 1 JIAF COCCOc1ccn2c(-c3ccc4cccc(OCC5(F)CCNCC5)c4n3)cnc2c1 103240612 OUJDQQBZGPBOKT-UHFFFAOYSA-N 450.514 4.045 0 1 JIAF CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2ncccc21 117678431 ALPMIDBDCVDTKH-XQUWXSQBSA-N 453.486 4.417 0 1 JIAF CC#Cc1csc(-c2ccc3c(c2)[C@]2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)n1 140570847 MTBZAGNJZIZGCK-NSBKXYHSSA-N 462.619 4.074 0 1 JIAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(Cl)cccc43)cccc21 144446174 GVBOFXLKZFMXEP-MRXNPFEDSA-N 450.873 4.323 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2COC(F)(F)F)n2c1COCC2)c1ccccc1 146055543 GKDWFNPKDWOAAE-IEBWSBKVSA-N 479.499 4.040 0 1 JIAF C[C@H](C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)nc2)ncc1Cl 211113655 JKWCRJGFBDYBDW-INIZCTEOSA-N 465.001 4.110 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@H]2[C@H](c2ccccc2)N(C(C)=O)[C@H]1c1ccccc1 253947751 UXSRPVGADCBLKP-QORCZRPOSA-N 490.629 4.446 0 1 JIAF CC(=O)OC/C=C(\C)CC[C@@H]1C(C)=CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)C[C@H](O)C[C@]12C 263638567 VUCSNLWVUZEZFP-MBDNYDEVSA-N 464.599 4.434 0 1 JIAF Fc1cccnc1Nc1ncc(-c2cnc3ccc(N[C@H]4CC[C@H](N5CCCC5)CC4)nn23)cn1 299849309 FWEXBPHIHWIZFZ-WGSAOQKQSA-N 473.560 4.283 0 1 JIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 586926409 PKPZEZDJJNTTDP-UHFFFAOYSA-N 491.285 4.443 0 1 JIAF FC(F)(F)c1ccn(Cc2cc(-c3nc4c(Br)ncc(Br)c4[nH]3)no2)n1 587118552 OPUSZVRSXOFFOP-UHFFFAOYSA-N 492.053 4.402 0 1 JIAF O=S(=O)(NCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)c1ccc(F)c(F)c1F 587134368 PPZVKVQFGQCODD-UHFFFAOYSA-N 488.207 4.240 0 1 JIAF NC(=O)[C@@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325255 XGUNOAGYUZCDSB-UGKGYDQZSA-N 456.267 4.034 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342148 ZIFOGMZDAZDEGW-JVFUWBCBSA-N 471.481 4.113 0 1 JIAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CS(C)(=O)=O 587360099 LMNDUAQBSGCAAX-ZCYQVOJMSA-N 470.518 4.359 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc(I)cc1)([C@H]1CCCO1)[C@@H](C2)C3=O 587428537 PEJDHBWFROZUFK-YRISNDGFSA-N 462.283 4.122 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=COc1ccc(Br)cc12 587677774 BFYFFVOGIATWDN-HOGDKLEQSA-N 483.131 4.489 0 1 JIAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(=O)O 587697962 XMOZGTWRCHOANU-DYBLOJMWSA-N 458.711 4.337 0 1 JIAF CCn1cc([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587707008 RYEIFSWGKHRJBX-MGNBDDOMSA-N 462.285 4.412 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN([C@H](C(=O)O)c3ccc(F)cc3)CC2)N1 587737019 VRXYAXOZUMICOG-XCLFUZPHSA-N 465.338 4.379 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(C)(C)O[C@H]2[C@@]2(O)C(=O)Nc3ccccc32)N1 587792037 KVXCGDIZRZOSQC-PJQSNSNBSA-N 489.385 4.115 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805611 GQZMLCLFMJBIAR-NPMABZOXSA-N 494.357 4.171 0 1 JIAF COc1ccc(CN(C)C(=O)c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)cc1OC 653674092 ZYAAUDLDGUEAPN-KRWDZBQOSA-N 490.556 4.369 0 1 JIAF CCOC(=O)[C@]1(c2ccc3ccccc3c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696047 JYXLFIXHWZNXEA-NFBKMPQASA-N 461.411 4.403 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)cc1OC)N(C(=O)c1ccccc1N)CC2 963158018 LZPBYJXIKGAXAN-SANMLTNESA-N 478.545 4.100 0 1 JIAF COc1cc(O)c(C(=O)C[C@@]2(c3ccccc3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)c(OC)c1 963638775 UXNSVUQSDJXRBE-HPGBDJQBSA-N 477.557 4.477 0 1 JIAF COc1c(F)cc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)cc1F 1772629358 DDFMXQUBHBJYGG-UHFFFAOYSA-N 478.434 4.475 0 1 JIAF Nc1ncnn2c(-c3cccc(CN4CCOCC4)c3)cc(-c3ccnn3C3CCCCC3)c12 1857620679 FJICQDCRRPUMTC-UHFFFAOYSA-N 457.582 4.179 0 1 JIAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)[C@H]5C[C@@H]5C4=O)sc23)c1C[C@H]1OCCN[C@@H]1C 1911586083 QANIPMSZUGTHAV-PCGFQKROSA-N 496.032 4.349 0 1 JIAF CC1(C)OC(=O)C=C[C@]23C[C@]24CC[C@]2(C)[C@H]([C@@H]5C[C@H]6C[C@H]5OC(=O)[C@]6(C)O)CC[C@]2(C)[C@@H]4[C@@H](O)C[C@H]13 2356407320 AZKDYAMSJHZPNH-AQPQVTFMSA-N 498.660 4.171 0 1 JIAF CC(=O)O[C@@H]1CO[C@]2(O)[C@@H]1OC(=O)[C@]2(O)CC=C(C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]21 2356474500 UNRGCEXOJBFAII-NDODUXNCSA-N 490.637 4.209 0 1 JIAF CC(C)[C@@H](CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)O 2356493940 LRBORSRGSBLHKA-YMXUJSMTSA-N 478.714 4.196 0 1 JIAF CCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H]3CC[C@@H]4C(=CC[C@@H]4c4ccoc4)[C@@H]3[C@H](O)[C@@H]3OC[C@]1(C)[C@@H]32 2356737252 GQMNNLWLLADUIS-CCXNLLNZSA-N 484.589 4.005 0 1 JIAF COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]2[C@@]23C=CC(C)(C)O[C@@]12c1ccccc1N(C)C3=O 2356759760 VSELBETVYPLSQS-GOFZDKTCSA-N 457.482 4.297 0 1 JIAF CC1=C[C@H]2[C@@H](C[C@@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)[C@@H](C)C=C[C@H]2C(C)C 2356784957 QUVLKVWPCGMARN-RDVBHIECSA-N 452.595 4.439 0 1 JIAF COc1ccc(OCCNC(=O)c2ccc3nc(C)c(N(C)C(=O)CCc4ccccc4)n3c2)cc1 61903976 SSESUWLHRCCABT-UHFFFAOYSA-N 486.572 4.056 0 3 JIAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764868 NNDQWNYYSVMUFY-SIKLNZKXSA-N 469.557 4.178 0 1 JIAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC 773362 BACDROHTUZTBLN-MSOLQXFVSA-N 470.497 4.207 0 1 JIAF COCOc1c([C@@H](OCOC)c2cnc(Sc3ccccc3)n2C)ccc(OC)c1OC 13002761 JLXPFFHIOZTYEU-HXUWFJFHSA-N 460.552 4.281 0 1 JIAF CC(C)Oc1ccc2c(c1)C(OCCCCCO)=C(C(=O)O)[C@@H](c1ccc3c(c1)OCO3)O2 13473446 OWIZPRCBBSSNRM-HSZRJFAPSA-N 456.491 4.311 0 1 JIAF Cn1cncc1-c1ccc(N2Cc3c([nH]c4ccccc4c3=O)[C@H]2c2ccc3c(c2)CCO3)nc1 13613001 LZIMQRPTGQTCJP-HHHXNRCGSA-N 461.525 4.368 0 1 JIAF O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CCCC2)ccc2c1CCCC2 14964886 BLBLUAHDQGANFH-ALCCZGGFSA-N 458.555 4.313 0 1 JIAF CCN(C)CCN1C(=O)[C@@H](OC(C)=O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27734325 XRCCVNITYUHQDQ-FCHUYYIVSA-N 462.999 4.412 0 1 JIAF CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3cccc(Cl)c3)C2)cc(-c2nnnn2C)c1 28332842 CCBLDBBIQVRKSJ-FQEVSTJZSA-N 482.032 4.169 0 1 JIAF CC(C)(C[C@](O)(Cc1cc(O)cc(O)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 28526279 GVGUYJORTPWSSZ-HHHXNRCGSA-N 461.514 4.048 0 1 JIAF Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC6CCNCC6)c45)ccc32)c1 28901082 FHXTXHDRGUEYSH-UHFFFAOYSA-N 471.540 4.279 0 1 JIAF O=C(Nc1ccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)cc1)C1CC1 36338415 UCWPAESBQKWZMV-GMAHTHKFSA-N 480.572 4.344 0 1 JIAF Cc1ccnc(C)c1C(=O)N1CCC(N2CCC(CNC(=O)C3CC3)(Cc3ccccc3)CC2)CC1 40401249 JXSGDKRRRMLEOC-UHFFFAOYSA-N 488.676 4.154 0 1 JIAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@H](O)c1cccc(Cl)c1 72110982 VKDBRLDNTFRIKM-JOCHJYFZSA-N 495.384 4.048 0 1 JIAF C[C@H]1CN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)C[C@H](C)O1 72178366 IWEVMJGBTSZRKZ-PSRXAIMNSA-N 470.573 4.276 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198256 ZVVFFYJLTRWMIG-RJGJBJKLSA-N 498.664 4.261 0 1 JIAF C[C@@H]1CNc2c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212607 BPDDLFXRUOIQAU-CYBMUJFWSA-N 465.381 4.261 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CCCC2)O3)c1 95730289 IDUFABHFDSGNRC-KYTVRQNUSA-N 481.637 4.099 0 1 JIAF CN(C)CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 103253599 UOGHOWRNOZLTER-HNNXBMFYSA-N 488.951 4.017 0 1 JIAF C[C@@H]1CCC[C@@H]1N(C[C@@](C)(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O 148512950 KYLZZESBCKZMBL-XLHILCRZSA-N 450.551 4.274 0 1 JIAF CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)C1 168898854 FZABCGUZEXLVKJ-LPHOPBHVSA-N 480.348 4.010 0 1 JIAF Cc1cc(C)c2c(N)c(C(=O)NCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1 169327105 AWYHXTJQEWRWOA-UHFFFAOYSA-N 473.042 4.252 0 1 JIAF COc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1OCC12CC3CC(CC(C3)C1)C2 216199025 CBGXZYGNBWUQBZ-UHFFFAOYSA-N 470.591 4.042 0 1 JIAF Cc1ccc(-c2cc(F)c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)cn1 221679784 CBMZECRSIJOBEO-LRDNONRASA-N 455.465 4.004 0 1 JIAF CCOC(=O)Cc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1 299836514 NNABZTPERGIPJL-HVCNVCAESA-N 488.632 4.347 0 1 JIAF O=S(=O)(NCCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)c1ccc(Cl)nc1 586942463 LZEIAQPPDFQKCK-UHFFFAOYSA-N 472.798 4.170 0 1 JIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Br)c(F)c(F)c2[nH]1 586945800 MEBMEVYAANRGIM-UHFFFAOYSA-N 474.308 4.404 0 1 JIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(Cl)cc(Br)c2[nH]1 586964384 BYORBKOXKPYOEI-UHFFFAOYSA-N 466.796 4.436 0 1 JIAF O=C(NCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)c1cc2c(s1)CCC2 587034261 GQFPHIKMYJDEFD-UHFFFAOYSA-N 487.006 4.497 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C/c5ccc(N)cc5)[nH]c4c3)cc2)CC1 587252047 RKQAQOPOVYTRQB-AWNIVKPZSA-N 466.589 4.315 0 1 JIAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350572 ZYUSPNFIYCXRTM-BWKNWUBXSA-N 487.524 4.259 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1CN(Cc3ccccc3)CCN1C(=O)OC(C)(C)C)O2 587400449 POPPBFMEPVGMFU-GGAORHGYSA-N 451.567 4.033 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(C(O)(O)C(F)(F)F)=COc2ccc(Cl)cc21 587458768 BHEJBDUDYJSQCV-FQEVSTJZSA-N 470.827 4.378 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3cccc(S(C)(=O)=O)c3)c(=O)c3ccccc23)c(O)c1 587667449 JKDKLDCRIPXVFP-UHFFFAOYSA-N 463.559 4.008 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@@H]3COc4ccccc4O3)c(=O)c3ccccc23)cc1OCC 587668408 BJYRZVVXDDJFNU-DEOSSOPVSA-N 472.497 4.341 0 1 JIAF COC(=O)[C@@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587685746 YPMMMUDMORJBIH-YPMLDQLKSA-N 457.137 4.302 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755640 IGFHIMBZLPHLGN-YTEVENLXSA-N 458.331 4.253 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587758209 CDEHJZXXWHPRMM-FOMLIJIXSA-N 461.375 4.013 0 1 JIAF CCOC(=O)C[C@]1(C2CN(C(=O)OC(C)(C)C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587763142 XBSZRISQBURDBK-WHEQGISXSA-N 485.394 4.138 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(CO)cc12 587826410 KSEVHEGJDXOBAD-YEBMWUKDSA-N 452.323 4.451 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)s2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844848 CBINXDWANKWXJO-NIVTXAMTSA-N 460.752 4.213 0 1 JIAF COc1cccc(-c2cc(N[C@H](CC(=O)NCCCN(C)C)c3cccc(OC)c3)nc(C)n2)c1 653672857 GTYNAQLNLPWQSE-RUZDIDTESA-N 477.609 4.080 0 1 JIAF CCCCn1c(=O)c2c(c3ccccc31)OC(=O)C[C@@]21N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962772350 VZEPNLTUWMNFKD-BVZFJXPGSA-N 484.474 4.000 0 1 JIAF COc1ccc([C@@H]2Oc3c(ccc(OC)c3OC)[C@@]3(NCCc4c3sc(C)c4C)C2=O)cc1 963032796 VMVSCGYQQVRBKD-HFZDXXHNSA-N 465.571 4.483 0 1 JIAF COC(=O)c1cn2c(C)c([C@]3(C)N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)sc2n1 963185690 PTPYETXHWOSNED-ORAYPTAESA-N 487.887 4.025 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)C(F)F)[C@@H]2C 1772577787 XIOKGNQYBGJUAK-CQSZACIVSA-N 495.521 4.334 0 1 JIAF Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C1=O)n(C)c(=O)n2C 1772587870 AHCZNZBUHSRPCU-UHFFFAOYSA-N 454.530 4.130 0 1 JIAF COc1c(Cc2cccc(C)c2C)c(N)c(=O)n2c1SC[C@@H]2c1nc(-c2ccccc2)no1 1857584675 WQVDUBXBZGKQCC-LJQANCHMSA-N 460.559 4.392 0 1 JIAF O=C(NCCc1ccccn1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12 1857619152 IQVWZLNPLGZCCN-UHFFFAOYSA-N 470.548 4.241 0 1 JIAF COc1ccc([C@@H]2[C@H](C(=O)N(C)C[C@H]3CCCN4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 2356588940 MVQUCZQSOGSQBX-HHPVDLARSA-N 475.633 4.329 0 1 JIAF CN1CCN(C(=O)C2=C[C@@H](c3csc4ccccc34)C[C@@H](OCc3ccc(CO)cc3)O2)CC1 13656924 AVTQNFSZMUNMDN-RLWLMLJZSA-N 478.614 4.098 0 3 JIAF CC(C)(C)n1nnnc1[C@H](CCc1ccccc1)N1CCC(n2c(O)nc3ccccc32)CC1 72134241 GVTJYFHDHNMNHI-QHCPKHFHSA-N 459.598 4.494 0 3 JIAF O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789632 RKQXVPVBJACIEZ-SANMLTNESA-N 495.639 4.247 0 1 JIAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Oc3ccc(F)cc3)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 5885973 UMMMPHSPVYALOO-OCBMDVHSSA-N 494.471 4.332 0 1 JIAF CCN(C(=O)OC)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 26504173 AWHDRJBXLAKQNX-HSZRJFAPSA-N 487.666 4.034 0 1 JIAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C3C=CC=C[C@H]3N(C)C(=O)[C@H]2C(=O)O)cc1 26575661 XZAPETFYSPSINT-QPPBQGQZSA-N 468.557 4.080 0 1 JIAF COc1ccc(C[C@H](C(=O)O)N(Cc2ccc(OC)cc2)Cc2cc(OC)c(OC)c(OC)c2)cc1 27642676 LSMUPOVKKKWVFN-XMMPIXPASA-N 495.572 4.428 0 1 JIAF COc1ccc(C[C@H](C)NC[C@H](O)COc2ccccc2/C=C/c2cc(C)no2)cc1OC 29231080 AYGMDMLHZRHNBE-YFAYCFMXSA-N 452.551 4.131 0 1 JIAF CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3C)c3ccccc23)CC1 36184918 LITJWFBBLZHRQM-UHFFFAOYSA-N 495.601 4.300 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CCCCC3)cc2)cc1 38156542 WZXZLPJHIZMBJW-UHFFFAOYSA-N 451.596 4.371 0 1 JIAF COc1ccc(-c2cc(C(=O)O)n(C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)n2)cc1 64447534 KIODKCFJCYGUIX-QGZVFWFLSA-N 457.486 4.331 0 1 JIAF CCC[C@H](NC(=O)C1(NC(=O)c2cccc(N(C)C)c2)CCCCC1)C(=O)c1nc2ccccc2o1 82064374 BMRFQGITNVFTJU-QFIPXVFZSA-N 490.604 4.494 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCc3cccc(OC)c3)c3cc(OC)c(OC)cc3n2)CC1 82126807 AXGKTQYBZLRGBR-UHFFFAOYSA-N 480.565 4.047 0 1 JIAF COc1cc(-c2nc3c(NCc4ccccc4)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82178252 LEHVXYPMWPJTOG-HXUWFJFHSA-N 458.566 4.304 0 1 JIAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@@H]1CCCC[C@H]1N2 82205797 UHTHCUBBPZHTAX-NHCUHLMSSA-N 460.509 4.465 0 1 JIAF O=C(SCCO[N+](=O)[O-])N1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1 84617522 AXKDUYGQDSXQGO-LPHOPBHVSA-N 478.498 4.100 0 1 JIAF CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccc2C(F)(F)F)CC1 84726305 IAJVLEUGAMKKGM-QHCPKHFHSA-N 473.539 4.321 0 1 JIAF CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCNCC2)c(Cl)c1 118256447 FEPJBZUXDXSERS-FPOVZHCZSA-N 489.852 4.390 0 1 JIAF CC(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3C(F)(F)F)CC(C)C)cc2)CC1 145585062 PZYGNMWOOHESPU-UHFFFAOYSA-N 497.583 4.221 0 1 JIAF CCn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2)CC3)cn1 224950906 NDVDUHONBQZAGA-UHFFFAOYSA-N 451.538 4.003 0 1 JIAF COc1ccc(C[C@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)c1ccccc1 473124121 NBQIFBIEOUCUIS-SFHVURJKSA-N 478.497 4.374 0 1 JIAF O=C1C[C@H](Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c2c(Br)cccc2O1 587001991 CWYQXKWRWKSCMF-ZDUSSCGKSA-N 480.322 4.020 0 1 JIAF CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1Cl 587064645 FGUZDWZUCQSUBX-UHFFFAOYSA-N 452.323 4.459 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(Br)c5[nH]4)nc3n2)cn1 587128947 UTAJBGHNDANQHA-UHFFFAOYSA-N 487.312 4.369 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2c1 587164031 XPAMDIBLERNDCI-UHFFFAOYSA-N 468.510 4.083 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338961 PGTYVKKRQRAABP-LFOOMZKHSA-N 497.519 4.200 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2c(N)c(C(=O)O)cc(Br)c21 587371271 JVMJAZAFPQENDF-DEOSSOPVSA-N 493.313 4.074 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc4c5c(cccc15)C(=O)N(N)C4=O)[C@@H](C2)C3=O 587438956 SDEFOWDOSFXCSB-ZTOMLWHTSA-N 476.488 4.009 0 1 JIAF C[C@]1(c2cc(Br)ccc2OCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540727 QTPJUVTZTZQIIC-NZQKXSOJSA-N 485.286 4.495 0 1 JIAF C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=Cc2nc4nc(O)nc(O)c4cc2C[C@@]13C 587562532 DUHUUOPARIMCCI-PNNVMEBZSA-N 485.584 4.406 0 1 JIAF CCOC(=O)C[C@@]1([C@H]2CCCN2C(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587235 LSXWMBZXROYQMX-YRTUYQHASA-N 497.544 4.445 0 1 JIAF C=CN1CCCC[C@H]([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587599084 ZFZZMUKPMNMWJZ-OSADXMDESA-N 456.498 4.417 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(I)s2)N1 587735297 VOQULURGXKTRAW-INWYIAFRSA-N 453.118 4.273 0 1 JIAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OCc1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587802211 QAMPRMIECVFAQL-SWLSSDSJSA-N 490.369 4.260 0 1 JIAF COc1ccccc1CC(=O)c1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[nH]1 587929369 HUITVZVQAIVOLE-UHFFFAOYSA-N 455.923 4.451 0 1 JIAF Cc1ccc([C@@]2(CC(=O)CCCO)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962921131 GBNYKYQMRPLGON-XTEPFMGCSA-N 475.541 4.067 0 1 JIAF COc1ccc2c(c1OC)[C@](C)([C@@](C)(OC)C1CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809054 VYBGFJPPMMDQGX-IZLXSDGUSA-N 476.573 4.483 0 1 JIAF CC(=O)N1CCc2nc(N3CCC(C(=O)c4cc(Cl)ccc4F)CC3)c(NC(C)C)nc2C1 1772576415 UGDZPENZKZLXQZ-UHFFFAOYSA-N 473.980 4.093 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)C[C@H](C)N(C[C@H]2CC[C@@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 1772622024 JCSBOEWGZOIJQZ-NBCNXNJRSA-N 486.494 4.126 0 1 JIAF CCN1CCN(c2nc(Cl)nc3c2ncn3CCCNc2ccnc3cc(Cl)ccc23)CC1 1772652421 OSPGWZYLSCPVTD-UHFFFAOYSA-N 485.423 4.325 0 1 JIAF CCN(CC)CCN(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)n1 1857618256 BMHMBAZHAKMHGU-UHFFFAOYSA-N 469.582 4.280 0 1 JIAF COc1ccc2nc(S(=O)(=O)Cc3ccc(OCc4ncc(C)c(OC)c4C)c(OC)c3)[nH]c2c1 1857639263 RBZVXPKNFNAIFW-UHFFFAOYSA-N 497.573 4.153 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(C)=O)cc2)n1 1857762315 PXFIENHQGCMODS-UHFFFAOYSA-N 482.972 4.385 0 1 JIAF CCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O 2356482065 HAIYFJMVNRQOTK-MYIRVZICSA-N 478.585 4.496 0 1 JIAF CC(C)[C@]1(O)C[C@]2(O[C@@H]3C[C@H]4[C@@H]5C(=O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)O[C@@]1(C)O 2356600061 XQZFXRHLMVBGSW-DHDDHXIQSA-N 490.681 4.042 0 1 JIAF CC1=C[C@H](CNC(=O)Nc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356819360 JCTZOAFDULMBKL-BFLUCZKCSA-N 490.672 4.360 0 1 JIAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1 12482173 QILGRGWAIATWGM-HXOBKFHXSA-N 489.494 4.401 0 3 JIAF O=C(NCc1ccccc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2cccc3cccnc23)on1 61926831 SESJLSALMVMMPA-OAQYLSRUSA-N 476.558 4.069 0 3 JIAF CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(=O)N3CCOCC3)ccc2O1 758548 LEZHDCADDDODLK-YKSBVNFPSA-N 496.579 4.222 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4081398 LPJTVMORWILYQO-HBFSDRIKSA-N 464.324 4.009 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153419 AIKPPYWIEYENOQ-MHXAIHSWSA-N 460.933 4.389 0 1 JIAF Cc1ccc(Cn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ncccc3c2=O)cc1 9830302 XWOAHKXQZGDTNH-UHFFFAOYSA-N 475.961 4.102 0 1 JIAF Cc1cnc(-n2ncc(C(=O)N(CCO)C(C)C)c2-c2cccs2)nc1-c1ccc(F)cc1 11882425 QJLSGHIAYSUXOX-UHFFFAOYSA-N 465.554 4.348 0 1 JIAF O[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 13529040 NMNPPYXDZREMDV-VPUSJEBWSA-N 464.581 4.054 0 1 JIAF CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(O)cc2)[C@H]1O 13553989 RJEHRPZAQZYFIL-DNQXCXABSA-N 460.640 4.362 0 1 JIAF CC(C)CN1C[C@](O)([C@H](CC2CCCCC2)NC(=O)CC(C)(C)C)C[C@H]1C(=O)NC(C)(C)C 29307516 LKIPCSCCIKSSLF-BERHBOFZSA-N 465.723 4.254 0 1 JIAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O 36479879 MOMPUOVKLQCIDO-UHFFFAOYSA-N 497.039 4.496 0 1 JIAF CC(=O)N1CCN(CCCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 66259231 VDQRJGIQZYNMBA-UHFFFAOYSA-N 468.642 4.100 0 1 JIAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCCCOC(C)C)c2cc1OC 82136539 QIGWHNFZWJXGLT-UHFFFAOYSA-N 495.624 4.209 0 1 JIAF CCCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144151 XMLGBRJEUJLZSR-UHFFFAOYSA-N 482.556 4.493 0 1 JIAF COc1ccc2cc3[n+](cc2c1OCC(=O)Nc1ccccc1)CCc1cc2c(cc1-3)OCO2 84617601 AROWZXFOFCMTDA-UHFFFAOYSA-O 455.490 4.105 0 1 JIAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 88260676 ZHEPPBPVKCEYIQ-OFNKIYASSA-N 483.461 4.301 0 1 JIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc6c(c5)OCO6)C[C@@H]34)cc2)c1 95874945 BFUNZCQAGFJDLS-HFASVGIHSA-N 484.596 4.456 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1Cl 95894281 LSORUDCULMRQKE-SGIRGMQISA-N 462.933 4.058 0 1 JIAF COc1ccccc1N1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(C)c2=S)CC1 96937758 YDGBBXVVQYUIEO-UHFFFAOYSA-N 453.656 4.207 0 1 JIAF CCCN(CC1[C@H]2COC[C@H]12)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 100626678 PQNJSDAXWWLRJQ-QZTJIDSGSA-N 487.622 4.344 0 1 JIAF Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCC(C(=O)N4CCOCC4)CC3)cc12 114710935 REAHLLQWVTXAAZ-UHFFFAOYSA-N 458.628 4.059 0 1 JIAF COc1c(N2CCC(=C(Cl)CNC(C)C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 143738224 LPSLTKZLXPHGDH-UHFFFAOYSA-N 477.964 4.273 0 1 JIAF CC[C@@H](C)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)CC1 145881835 ZGDOXZLCWRRSKR-LJQANCHMSA-N 457.582 4.454 0 1 JIAF CCN(CC)Cc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)nc2=O)c(C)c1 169711429 GKJPGQSDKZTLEF-UHFFFAOYSA-N 499.409 4.013 0 1 JIAF CNC(=O)[C@H](CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)on1)N=O 169724750 ZHSZISXSXFCTGV-SFHVURJKSA-N 487.557 4.250 0 1 JIAF CCCCCCC(=O)[C@@H]1C[C@H]2[C@@H]3Cc4ccc(OC)c5c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c1ccc(Cl)cc1)CC(=O)C[C@@H]2c1ccc(Cl)cc1 473249735 YHIUSRBGOXWCTD-KDURUIRLSA-N 459.329 4.261 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(F)cc(C(=O)O)c3[nH]1)C(=O)OC2 586915442 NHBAVMUYLMXEFT-WCIBSUBMSA-N 454.454 4.215 0 1 JIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(Br)c(Br)cc3[nH]2)s1 587023513 FFTATUVVIOLVHT-UHFFFAOYSA-N 489.193 4.877 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cncc(Br)c4[nH]3)ccc2s1 587035355 SPOKPQKRYCEPAC-UHFFFAOYSA-N 489.351 4.267 0 1 JIAF CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(Br)cc21 587549788 YBERBDFEFWQUAB-WMZHIEFXSA-N 466.287 4.378 0 1 JIAF COCCC[C@]1([C@@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577733 LKMOQFQQRPWQNI-UHUZZHMISA-N 457.523 4.432 0 1 JIAF CC(C)(C)n1cc2c(n1)[C@]1(CC3(CCNCC3)O2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582950 RUYHDPMRHKLNEY-KDYSTLNUSA-N 475.545 4.106 0 1 JIAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c(O)ccc(O)c21 587608066 KDYZGKIJFZFICH-KCWPFWIISA-N 452.418 4.253 0 1 JIAF CCOc1ccc(-c2nn(-c3ccc(-n4cnnc4)cc3)c(=O)c3ccccc23)cc1OCC 587668530 BOYQPKZNUNVESN-UHFFFAOYSA-N 453.502 4.431 0 1 JIAF CCn1ncc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587702537 DWWMXFCTBKEPQS-YPMLDQLKSA-N 462.285 4.412 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1COC[C@@H]2C[C@H](NC(=O)OC(C)(C)C)C1 587751663 YQKPUMMMTKAGPA-HOMUEIIFSA-N 469.395 4.267 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587765914 FBMDFAYGVQRHHB-TVVUZDRGSA-N 475.402 4.403 0 1 JIAF CCOC(=O)C[C@@]1(COCc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587803560 XHDOWXKCSQNVTR-NYHFZMIOSA-N 450.348 4.488 0 1 JIAF CN(Cc1cccc(Cl)c1)C(=O)C[C@]1(C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962627001 DZCHCINEAJRLFX-IERDGZPVSA-N 470.875 4.101 0 1 JIAF FC(F)(F)[C@@]1(c2ccc(N3CCNCC3)nc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645908 TWMYXCXFHXSGBY-SHQCIBLASA-N 493.577 4.044 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccccc2)(c2ccc3n2CC[C@H]3C(=O)O)N1 962697876 MKYUGZIYLSDJTI-YIEPVFBUSA-N 488.437 4.109 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(c3cccc(F)c3CCN2[C@@H]2CCSC2)c2cccc(OC)c21 962713451 RWCBPWOFMABNBV-CPJLOUKISA-N 454.567 4.250 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COCc4ccccc4)C3)cc2c1 1857574823 NINUYMWGRNMAAD-XMMPIXPASA-N 483.568 4.247 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2C[C@]3(OC2(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@@H](OC(=O)C=Cc2ccccc2)[C@@]13C 2356733303 NHCPGNIHWLCSCD-JZYFAXIFSA-N 484.589 4.479 0 1 JIAF C[C@@]1(CO)[C@H]2Cc3sc(-c4cccnc4)nc3[C@H](CC(=O)NC3CCCCC3)[C@@]2(C)CC[C@H]1O 2356875453 ZQGXBJGWNURZHU-XSZVYHFMSA-N 483.678 4.460 0 1 JIAF COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F 61968952 DLOMFQOIUVOGGF-GOEBONIOSA-N 467.444 4.285 0 3 JIAF O=c1[nH]c2ccccc2n1C1CCN([C@@H](c2ccnc3ccccc23)c2nnnn2C2CCCC2)CC1 72120391 MWYHRYSJSHLAJY-SANMLTNESA-N 494.603 4.406 0 3 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1c1cccc(Cl)c1 199359104 HQNMZCZXBKOPBH-SFHVURJKSA-N 470.772 4.338 0 3 JIAF COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)c1 760621 JSJCUUWABHDIAH-VWNXMTODSA-N 480.605 4.250 0 1 JIAF CNC(=S)N(Cc1cccc(C(F)(F)F)c1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 763055 RSRODVKRMKHGGT-QGZVFWFLSA-N 451.514 4.413 0 1 JIAF CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 771220 YJHJIVRYYBNQBJ-HXUWFJFHSA-N 485.650 4.057 0 1 JIAF COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1 776622 DTDGAWWBNPAZIC-LADGPHEKSA-N 466.578 4.255 0 1 JIAF CCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1555099 YJCGBKXKHUBCDM-UHFFFAOYSA-N 453.506 4.452 0 1 JIAF O=C1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)[C@H](Cc2c[nH]c3ccccc23)N1 3807390 XTSMGYUOSWQEGE-SFHVURJKSA-N 469.385 4.275 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(C(C)C)cc1 4039438 MCRPDBVHESHLHB-AZGAKELHSA-N 450.627 4.426 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cccc3ccccc23)C1 4208458 CSIYJQGWXFBKLK-PBXXJUDPSA-N 461.949 4.322 0 1 JIAF Cc1cc(=O)c(Oc2ccc(I)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1 13581198 QPUYEECFJJKBFA-UHFFFAOYSA-N 482.295 4.416 0 1 JIAF CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21 13611500 JXDMRMYIFDKNHE-UHFFFAOYSA-N 489.579 4.499 0 1 JIAF COc1cccc(-n2c(=O)n(C)c3ccc([C@@](O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1 14955644 JLXNKRBNOATJIM-SANMLTNESA-N 474.948 4.009 0 1 JIAF COc1cc2nc(N3CCC(N4CCC[C@@H](CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC 40425373 VQVJOORGRHBCAX-HXUWFJFHSA-N 497.684 4.455 0 1 JIAF CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 40568160 OJQONMBPRYVLMC-FQEVSTJZSA-N 458.331 4.470 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)[C@H]3C[C@H]3C(=O)O)c2)n1 58511253 BIIVSPRYJBILCM-VQTJNVASSA-N 475.549 4.151 0 1 JIAF O=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1c(F)cccc1F 58603398 XFSMGVJTXWOBLE-UHFFFAOYSA-N 473.527 4.260 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12 63539235 DSSRVQAIWBZWON-UHFFFAOYSA-N 491.542 4.445 0 1 JIAF Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc([C@H]2CNCC[C@H]2CC(C)C)c1 66073839 UOINQQVOVCJELJ-MBSDFSHPSA-N 467.017 4.293 0 1 JIAF CCc1cc(=O)c2ccc(OCc3ccncc3)c(COC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2o1 72116921 BDZSPYRYUJLFBY-WUFINQPMSA-N 491.540 4.495 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(CC)n1 82074500 CAVWKCFMXYTURZ-QFIPXVFZSA-N 488.698 4.039 0 1 JIAF CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085714 VUEIHFZCQOVRQF-UHFFFAOYSA-N 483.037 4.316 0 1 JIAF N[C@H](CC(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O 82156931 HVYSRLPOSBCBIE-GOSISDBHSA-N 476.533 4.318 0 1 JIAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccccc1F)CC(C)(C)O2 82172086 FGYVEVGSUKHCMT-HSZRJFAPSA-N 486.584 4.373 0 1 JIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCCc3ccccc3F)ncnc21 82180660 XORXPLRYCBBJHH-UHFFFAOYSA-N 452.921 4.077 0 1 JIAF O=C(Cc1ccccc1)OCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 95067980 SRYIPVQFKOLEIV-DEOSSOPVSA-N 459.498 4.154 0 1 JIAF CN(C)C[C@H]1CCn2cc(c3ccccc32)[C@@H]2C(=O)N=C(O)[C@@H]2c2cn(c3ccccc23)CCO1 95569944 DRIXYLZMWNQAEJ-YKQNXRHISA-N 470.573 4.311 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95701115 JOIZGMIMTXHCGU-WYEJZRMESA-N 497.611 4.147 0 1 JIAF Cc1ccnc(NCC2CCN(c3ccc(C[C@H](NC(=O)c4ccccc4)C(=O)O)cc3)CC2)c1 165978247 RYVSEJYVROGWSK-VWLOTQADSA-N 472.589 4.144 0 1 JIAF CC(C)(C)c1csc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)n1 168399651 RFFBYOBLYAPUQW-KOUHRCEDSA-N 470.683 4.200 0 1 JIAF COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC5CCC5)C4)c(=O)c3n2)c1 169331004 RWJGTNWURCJOPH-QFIPXVFZSA-N 498.631 4.473 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)N3CCC[C@H](O)C3)no2)cc1C#N 202713838 AGXOFTPHIOIAFM-WMZHIEFXSA-N 487.560 4.216 0 1 JIAF CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O 255266169 SPCSEMLFKVZFJN-XATAZVRTSA-N 490.725 4.055 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc3c2)cc1 473144218 AEIOZNSJYSBFEO-UHFFFAOYSA-N 498.582 4.459 0 1 JIAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586922259 KUMRRLMREMSAHF-UHFFFAOYSA-N 475.979 4.478 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C)cc(Br)c4[nH]3)c2)o1 586923828 XHQBPIIPCQGOCC-UHFFFAOYSA-N 461.341 4.220 0 1 JIAF Cc1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2cc1Cl 586944292 QZRUKDHVVVUDSP-UHFFFAOYSA-N 481.405 4.136 0 1 JIAF O=S(=O)(Cc1nc2cc(Br)c(F)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950155 ASBZKKCJWPKOGJ-UHFFFAOYSA-N 467.364 4.397 0 1 JIAF COC(=O)[C@@H]1Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)CN1C(=O)OCc1ccccc1 586987524 CGPRROVKQHPWIB-QFIPXVFZSA-N 494.503 4.388 0 1 JIAF CC(=O)N[C@H](Cc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(C)cc1 587206065 KAPKZTCVCUMQMT-CYBMUJFWSA-N 452.150 4.211 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@]1(O)CC[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]31C)O2 587405986 ZRFHJQCGSWYMTR-GNWMBXNCSA-N 497.676 4.408 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2C 587539928 GJVCABVBSPLSIP-WZONZLPQSA-N 466.287 4.297 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587580644 CKWCUUWJTORQNE-FFCVWOAGSA-N 470.525 4.307 0 1 JIAF CC1(C)OC[C@H]([C@H](OCc2ccccc2)[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)O1 587617957 RWBIIMWNLVDDQM-PWGHIRGTSA-N 462.498 4.459 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(=O)N3CCOCC3)c3ccccc23)N1 587765629 KVYLZPNLDWHKQC-OWJWWREXSA-N 486.385 4.025 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1(C)C 587767041 HXTUWPVJBBQOEF-IPTDYSPRSA-N 485.394 4.136 0 1 JIAF CCOC(=O)COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587793504 NJDWVGHJQPBOPE-GTJPDFRWSA-N 452.320 4.162 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587841177 QJHLNSVOVNKVBT-YPMLDQLKSA-N 461.784 4.077 0 1 JIAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@](C(=O)O)(c2ccc(O)cc2)N1C(=O)c1ccc(Cl)cc1 963007783 JXABMQHKEFIKNG-RLWLMLJZSA-N 490.899 4.007 0 1 JIAF COc1ccc(-c2c[nH]nc2[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1 963146264 XLHWYNZMNZXDGT-HHHXNRCGSA-N 484.556 4.473 0 1 JIAF Cc1ccc(C)c(-c2[nH]c3ccccc3c2[C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963207687 RUIKWUSZPDGIFI-MCEYFSPLSA-N 465.557 4.022 0 1 JIAF C[C@@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772607887 QBDKMRMPVNMNLT-OXFYSEKESA-N 481.490 4.258 0 1 JIAF Cc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@](c3ccc(Br)cc3)(C(F)(F)F)C2)cc1 1772629670 IZCXIAMLSGVDFU-LJQANCHMSA-N 478.272 4.159 0 1 JIAF CCN(CC)CCCCNC(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1 1772655193 LVEAWKNKMLOVLK-UHFFFAOYSA-N 486.657 4.117 0 1 JIAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCc2[nH]c3cc(C(=O)NCCO)ccc3c2C1 1857596327 NAIXZCFFXGSLPB-ZDUSSCGKSA-N 494.901 4.241 0 1 JIAF CCc1nc(-c2ncc(OC)cn2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1 1857609636 AASLOEMOCBUITM-UHFFFAOYSA-N 456.550 4.048 0 1 JIAF CC(=O)c1c(OCCCCN2CCN(c3cccc(F)c3)CC2)ccc2c(C)cc(=O)oc12 1857640998 RTDNLSPSRWFNQS-UHFFFAOYSA-N 452.526 4.424 0 1 JIAF Cc1ccc([C@]23C[C@@H]2C(=O)N(CCCCN2CCN(c4cccc5sccc45)CC2)C3=O)cc1 1857653927 DWQCLXJTFOLDNW-QDPGVEIFSA-N 473.642 4.439 0 1 JIAF CCOC(=O)c1c[nH]c2ccc(-c3ccc(C(=O)O)cc3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911570870 ZHUQLKCPIBDRKM-IRJFHVNHSA-N 476.577 4.126 0 1 JIAF CN1CCN(c2ccc(Nc3ncc(Cl)c(=NCc4ccc(C(F)(F)F)cc4)[nH]3)nc2)CC1 1911574452 UIHNAPJVFVHQJQ-UHFFFAOYSA-N 477.922 4.073 0 1 JIAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccncc1Nc1cc(F)ccc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n2c(O)nc3ccccc32)CC1)C(c1ccccc1)c1ccccc1 95565778 FTBXRZMWPVUPOF-UHFFFAOYSA-N 454.574 4.327 0 3 JIAF COc1ccc(C2=Nc3ccccc3NC(=O)[C@@H]2N(CCc2cc(OC)cc(OC)c2)C(C)=O)cc1 103056729 GDYHOPKXISTIHW-HHHXNRCGSA-N 487.556 4.245 0 3 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc3c(c2)OCO3)[C@@H]1c1cn(C)c2ccccc12 2468710 HOWLXNROERJZBX-DQEYMECFSA-N 453.498 4.456 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045223 NDUDHXQLPUGUPF-OCDQVXHZSA-N 495.982 4.357 0 1 JIAF O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 13782642 FAPBSSIWIMZBNO-UHFFFAOYSA-N 453.517 4.147 0 1 JIAF CCS(=O)(=O)C12CC3C[C@@H](C1)C(NC(=O)C(C)(C)Oc1ccc(F)cc1Cl)[C@H](C3)C2 28883181 BPIBIOIIJZPFME-MRCPVMOPSA-N 457.995 4.135 0 1 JIAF C/C(=C\c1coc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 34048736 RINOSSPYIGLHTK-QJKGZULSSA-N 461.599 4.408 0 1 JIAF CCCC1(CCC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O 38912638 RYWJKIRGSBMQLN-IBGZPJMESA-N 499.059 4.244 0 1 JIAF O=C(CN1C[C@H]2C[C@@H]1CN2Cc1ccc(C(=O)O)cc1)Nc1ccc(Oc2ccccc2)cc1 40410846 VIYGBZAOAVYCRL-DHIUTWEWSA-N 457.530 4.074 0 1 JIAF CC(C)C[C@@H](O)c1ccccc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)CC1 40859977 KXLCDKFSKSDYSO-FYYLOGMGSA-N 464.437 4.292 0 1 JIAF Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2S(=O)(=O)c2cccs2)c1 45322379 HHBGBQXOXHOLKR-UHFFFAOYSA-N 455.536 4.342 0 1 JIAF CCN1CCN(c2ccc(Nc3nc4cc(Oc5ccnc(C(=O)NC)c5)ccc4o3)cc2)CC1 71340917 ZWGXLMYFYRQJBC-UHFFFAOYSA-N 472.549 4.260 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1 72371184 AGRQHAQMUFKJFC-FQEVSTJZSA-N 477.895 4.412 0 1 JIAF CCCCOCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82074608 WRIAZULOSWRWAP-XMMPIXPASA-N 480.561 4.325 0 1 JIAF CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](NCc2ccccc2)CC2(CCCCC2)O3)CC1 82180226 NAUTVMROWIMFQP-MHZLTWQESA-N 490.692 4.370 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@@H](C)N(C)C[C@H]1C 95687950 ZUDKXAOBQVFRGQ-SEPYTNNBSA-N 489.016 4.420 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95702033 LQRKOFBSTLXPSB-GNBJCERTSA-N 495.570 4.379 0 1 JIAF CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1Cl)C2 101641478 FJNNGCYCDZKMIU-ADYITMSISA-N 474.432 4.005 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)cc31)[C@@H]1CC[C@@H](C2)N1 113218761 RZCGSPTVTKXKQB-KSSFIOAISA-N 451.452 4.154 0 1 JIAF O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1 167593210 RQSNBTLCFQVWGQ-JOCHJYFZSA-N 463.545 4.019 0 1 JIAF CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1Cl 169689948 YIRINBOOTSMNRB-WOJBJXKFSA-N 471.966 4.039 0 1 JIAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3cccc(Cl)c3)n2)CN1 169707409 GHOHEXFETKADMS-INIZCTEOSA-N 492.885 4.346 0 1 JIAF CCOc1ccc(Cl)cc1-c1nn([C@H]2CCCC[C@@H]2O)cc1NC(=O)c1cnn2cccnc12 205174968 KYALABLULOMGIM-PMACEKPBSA-N 480.956 4.373 0 1 JIAF O=S(=O)(Nc1ccncn1)c1ccc2c(-c3cnn(-c4cccc(Cl)c4)c3)nccc2c1 215517940 QUFCKSWSPJOYGH-UHFFFAOYSA-N 462.922 4.332 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)Cc2ccccc2OC)C1 299883903 SDSYURZOOABVNB-SXSPYAJSSA-N 456.558 4.040 0 1 JIAF Cn1ccc(=Nc2ccc(NC(=O)c3ccc(N=c4ncn(C)c5ccc(N)cc45)cc3)cc2)cc1 377848944 VAKUPGAELZEOEO-UHFFFAOYSA-N 475.556 4.211 0 1 JIAF Nc1ccc(-c2ccc3nc(-c4sccc4S(=O)(=O)Nc4cccnc4)[nH]c3c2)cc1N 586952808 HYKMZSPMJIPFQL-UHFFFAOYSA-N 462.560 4.319 0 1 JIAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2cccc(I)c2[nH]1 586974954 ZANLWTHZINSLHM-MRXNPFEDSA-N 451.333 4.278 0 1 JIAF Cc1nc(NC(=O)CCC(=O)O)sc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586994579 XMRXXULZRWAVFL-UHFFFAOYSA-N 459.483 4.387 0 1 JIAF COc1ccc(CN2CC[C@]3(CC2=O)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587350373 ZEXAHNIPCJMVOS-XNMGPUDCSA-N 461.489 4.460 0 1 JIAF C[C@]1(c2ccc(N3CCCS3(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587372692 FXISTALYXRTJFJ-UKILVPOCSA-N 467.518 4.346 0 1 JIAF COC(=O)[C@]1(CC[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CN(C(=O)OC(C)(C)C)CCC1=O 587518048 ZCRIRSNYMHSKSS-WUFINQPMSA-N 499.604 4.439 0 1 JIAF CC[C@]1(c2ccc(OCC(=O)O)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587792382 KRBIVZDNGKSENV-XUSGNXJCSA-N 452.320 4.248 0 1 JIAF COC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802551 MWXSFVUHTQADGS-AMXDTQDGSA-N 459.315 4.245 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587841175 QJHLNSVOVNKVBT-MLCYQJTMSA-N 461.784 4.077 0 1 JIAF COc1cc(CCNCCc2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1 653854657 XFQRGEPJIICUBL-UHFFFAOYSA-N 476.573 4.118 0 1 JIAF Cn1cc([C@@]2(c3ccccc3C(=O)O)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1C(=O)O 962713392 RLWADJGYSHGBKL-QLXKLKPCSA-N 480.561 4.216 0 1 JIAF COc1ccc(C[C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(C)c1OC 963134843 BUHFOZZNSLEYHL-QMHKHESXSA-N 462.568 4.173 0 1 JIAF COc1cccc([C@]2(c3ccc(C)cn3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963148826 OPRMHFXVWGOQAG-CLOONOSVSA-N 481.574 4.393 0 1 JIAF O=C(O)c1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)nc1 1772619019 ZOXPFMVICKTGCJ-CSKARUKUSA-N 478.512 4.045 0 1 JIAF Cn1cncc1-c1cccc(C(=O)N2C[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(F)(F)C2)c1 1772622801 YIQKIAIKWXCHMQ-KRWDZBQOSA-N 458.896 4.477 0 1 JIAF C[C@@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1 1857566946 FTMYHLQRBRBVKX-SEQKXJMWSA-N 452.548 4.485 0 1 JIAF NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc([C@H](O)CF)ccc23)c1 1857579193 WXUKJOXQIWWCOM-GOSISDBHSA-N 472.479 4.454 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Cc2c(c(O)cc3c2CN([C@H](C(=O)O)[C@H](C)O)C3=O)C[C@@H]1O 2356397022 DPPLDRGYWWTAQV-CZMDAMEWSA-N 485.621 4.121 0 1 JIAF COC(=O)Cc1nnn2c1[C@H](C)[C@H](c1ccccc1Br)OC[C@@H]2c1ccccc1 199723103 FCIUKIIRWYNDCV-BPSNYSSFSA-N 456.340 4.221 0 3 JIAF CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccccc2)cc1)C(=O)N1NCCC[C@H]1C(=O)NC)C(=O)O 3823396 OGRLFEDMYSWXHN-ZNZIZOMTSA-N 493.648 4.425 0 1 JIAF CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)N[C@H]4C[C@]3(C)Oc3ccc(Cl)cc34)c2)CC1 15935207 DTQOWGJAXOYDTN-CPJSRVTESA-N 498.967 4.024 0 1 JIAF O[C@H](COc1cccc2ncccc12)CN1CCN([C@H](c2ccccc2)c2cccs2)CC1 22934366 MKUYHJWPFUGRPG-WXVAWEFUSA-N 459.615 4.443 0 1 JIAF COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC 26019785 FDVHRNJEBIWFEM-FQEVSTJZSA-N 479.602 4.394 0 1 JIAF CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C1CCCC1 26570412 RBQRCCOQDWFSPE-MHZLTWQESA-N 491.657 4.103 0 1 JIAF O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNCC2)cc1 28097306 WBZWKNANAPPRNN-UHFFFAOYSA-N 484.387 4.298 0 1 JIAF COc1cc(O)c2c(c1C)C(=O)CCCCCC(=S)N[C@H](c1nc(NC(C)=O)no1)CSC2 29313315 STGYJGZIMPLJDV-HNNXBMFYSA-N 492.623 4.089 0 1 JIAF O=C1NCCc2cc(F)c3c(c21)C[C@H](N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 34841911 SBPGNMNSCJJZOE-FQEVSTJZSA-N 465.544 4.380 0 1 JIAF COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)NCc1ccncc1 40863113 FDJYGVUUHODORB-DLNLPSGLSA-N 472.541 4.445 0 1 JIAF O=C(c1csc(-c2cccnc2)n1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21 45324407 JYVHDSYKCFNNDO-FQEVSTJZSA-N 482.613 4.241 0 1 JIAF COC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1 73315550 IEHPGROMDBPGLH-VWNXMTODSA-N 480.008 4.465 0 1 JIAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCC1CCCCC1 82071253 ZOBOCCFERBYGNA-QFIPXVFZSA-N 487.622 4.089 0 1 JIAF C[C@@H](CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)CC(C)(C)C 95573070 XWYAUGQDHPVLDO-INIZCTEOSA-N 471.573 4.285 0 1 JIAF Cc1cn([C@H]2CCCN(Cc3cccc(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O 95580323 KXZDTTHXGPMWEF-IBGZPJMESA-N 470.367 4.237 0 1 JIAF O=C1N[C@H](Cc2ccccc2)COCc2cnnn2CC[C@H]1Cc1ccc(-c2ccccc2)cc1 95663531 VFADCRLOJDACES-RRPNLBNLSA-N 466.585 4.452 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCCC1)[C@H](C)CO2 95687847 JFLMHRKNEZCKKO-FHAGJXEFSA-N 473.658 4.421 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2ncc(C3=CCCC3)cc2C1=O 95699592 NBDIGSALJWDELS-WYEJZRMESA-N 467.585 4.140 0 1 JIAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)oc12 100284798 HQEXOIPLNKDNEA-GOTSBHOMSA-N 454.482 4.031 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@H](C2)N(CCc2ccccc2)CC[C@]314 100640801 FZLPZVPOKOYQGI-DNEFNOKRSA-N 464.565 4.405 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1 114601448 ZWISNUUPDBRYSY-UHFFFAOYSA-N 483.421 4.015 0 1 JIAF O=C1OC[C@@H](c2ccc(F)cc2F)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116185016 FSCVJOUWPFHBRC-IBGZPJMESA-N 477.406 4.297 0 1 JIAF CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1CC21CCC(Cc2ccccc2)CC1 142150952 DVQDBYSERQPLTM-FSEIRDBJSA-N 452.396 4.407 0 1 JIAF O=C(C[C@H]1C/C=C\CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 169326979 VJOZJBFMGBVMBJ-WBBRINFPSA-N 468.981 4.493 0 1 JIAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695277 IWWLAXGNKQEFNJ-FGZHOGPDSA-N 478.570 4.334 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C 238756082 LRBBSLBUKSJIDD-QNECVASPSA-N 482.573 4.356 0 1 JIAF CC(=O)NCCN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)CCN1C(=O)Cc1csc2ccccc12 299834363 LGZNBHBKQBAGHZ-SANMLTNESA-N 498.048 4.253 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299876994 GOCRMADXWQBBSS-JHMKDJTOSA-N 462.587 4.146 0 1 JIAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1 299880309 MBCNHJUBSGQBBQ-CVCGSLCWSA-N 461.942 4.373 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299886475 XFWASMIDWVAAAW-ZECXDGGRSA-N 461.965 4.160 0 1 JIAF Cc1noc(Cc2ccc(C(=O)Nc3sc(=Nc4ccc5ccccc5c4)[nH]c3C(N)=O)cc2)n1 473179103 QBECQMWVMHVBBS-UHFFFAOYSA-N 484.541 4.095 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@H](O)c6ccccc65)[nH]c4c3)cc2)CC1 586901313 GRIJDDYGKCKAEG-SQHAQQRYSA-N 481.600 4.132 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(F)cnc5[nH]4)c3c2)cc1 586953934 TVAGRVBLWBCELS-UHFFFAOYSA-N 479.493 4.217 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(CCNc3ccc(Br)cc3)[nH]c2c1 586995926 LWGUOWKZAQCJIS-UHFFFAOYSA-N 451.390 4.011 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2ccc(Br)c(F)c2[nH]1 587178945 OPISVYDKXVRHOV-UHFFFAOYSA-N 462.060 4.327 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587407825 CMRBXXMGMSQSCQ-DEOSSOPVSA-N 452.532 4.267 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc(CCCC(=O)O)cc1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587447295 PJGAKFXHKZMQFR-DWACAAAGSA-N 472.493 4.492 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c1)[C@@H](C2)C3=O 587448926 NFPUFEDNVNYSSW-UQBPGWFLSA-N 466.511 4.269 0 1 JIAF CCOC(=O)/C(=C/N(C)C)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572708 QCOXDQWXEIDQBJ-RGUXRSAPSA-N 459.498 4.258 0 1 JIAF COC(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587718242 YWYZIQVWLOPFOA-YPMLDQLKSA-N 461.253 4.343 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587728012 QIOXDLRRYMMOCD-LAJNKCICSA-N 452.295 4.027 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(COc3ccccc3C(N)=O)o2)N1 587746568 HDQBLAOUMBMOSA-XUSGNXJCSA-N 459.315 4.483 0 1 JIAF CCc1c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)cnn1C1CCN(C(C)=O)CC1 653884564 BPFRWNTWHHVPFL-UHFFFAOYSA-N 464.961 4.131 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962949196 BWWYRIHVIIAZBX-VWLOTQADSA-N 475.507 4.431 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3ncnn3c2)N1C(=O)c1ccc(Cl)cc1 963005294 ALAOUNBZHBEYSW-NZQKXSOJSA-N 471.904 4.105 0 1 JIAF Cc1ccc(S(=O)(=O)NC(=O)N[C@H](C)c2cc(Br)ccc2OC(C)C)cc1 1857758745 YWFJTXPZFRARDN-CQSZACIVSA-N 455.374 4.294 0 1 JIAF COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1OC 2356740421 HAOKTXOIGZTZHY-LNYUQPRGSA-N 465.546 4.341 0 1 JIAF C[C@@H]1O[C@H](OCCCCCCCC=CC(=O)O)[C@@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356755512 SCZSSSOEHFCMKR-QALTUIAKSA-N 459.539 4.187 0 1 JIAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(F)cc1 790098 SLPZMYPHSCJNOJ-VWNXMTODSA-N 493.604 4.101 0 1 JIAF CC(=O)c1c(C)c2cnc(Nc3ccc(N4C[C@H](C)O[C@@H](C)C4)cn3)nc2n(C2CCCC2)c1=O 13641724 NVURUIMJTOVZJR-HOTGVXAUSA-N 476.581 4.170 0 1 JIAF CC(=O)O[C@@H]1[C@H](Oc2c(O)c(C)cc3c2[C@H](C)CC[C@@H]3[C@H](C)CCC=C(C)C)OC[C@@H](O)[C@H]1O 14696735 HZIKKERDFPWVLN-AWWDIHPSSA-N 476.610 4.453 0 1 JIAF biogenic COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3ccc(Cl)cc3)c2=O)cc1 25208305 ATQPYYMKNYNFAG-AEFFLSMTSA-N 492.963 4.414 0 1 JIAF biogenic CN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28089196 IZXOLASPDBAOGH-UHFFFAOYSA-N 473.360 4.317 0 1 JIAF Cc1cccc(N)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 34801072 SINCAXCRAGCJEY-UHFFFAOYSA-N 474.996 4.353 0 1 JIAF CCCC1(CCC)CC(=O)[C@@H]([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 36139819 GSLZBEXVWFVTIG-SIKLNZKXSA-N 475.611 4.186 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccsc3)cc2)cc1 45301359 MJTNGUXXNITGRA-UHFFFAOYSA-N 455.649 4.079 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C)cc1 71296222 MKGZBKFXWSPUTF-UHFFFAOYSA-N 468.560 4.435 0 1 JIAF O=C(Cn1c(=O)ccc2ccc(C(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1 72179347 UBEKWKCSOKGROP-UHFFFAOYSA-N 498.284 4.268 0 1 JIAF CCCCOCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82074611 WRIAZULOSWRWAP-DEOSSOPVSA-N 480.561 4.325 0 1 JIAF COC(=O)N[C@H]1CCCN(c2nc(-c3cccc(-c4cccnc4OC)c3)nc3cnccc23)C1 95578139 FIUXMMVULQJWEZ-IBGZPJMESA-N 470.533 4.087 0 1 JIAF COc1cc(Cn2cc(CCc3cc(OC)c(OC)c(OC)c3)c3c(C)nc(N)nc32)cc(OC)c1 95592179 PTZCXPSHJJKPLZ-UHFFFAOYSA-N 492.576 4.198 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C(=O)NC(C)C)CC1 95666004 VHRRGXSTROSSHJ-QHCPKHFHSA-N 496.652 4.084 0 1 JIAF CCCNC(=O)N1CC2(CCN(Cc3cccc(F)c3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95865354 QYDFIBDVYZDDMK-DEOSSOPVSA-N 494.611 4.318 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCCC2)C[C@@H]1C 95868187 GSMVHQKEPKMZGP-MHPIHPPYSA-N 471.642 4.031 0 1 JIAF CCCn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 100879052 BAAJOVWJVHHJDR-GSDPDGKRSA-N 456.586 4.456 0 1 JIAF Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N[C@H]6CCOC6)cc5c4)n3c2)cn1 144135196 BNUGVTQOMSYBMV-KRWDZBQOSA-N 461.526 4.169 0 1 JIAF O=C(CCc1cc(O)no1)NCCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 150299380 MGNKULCHUXCVIG-UHFFFAOYSA-N 470.353 4.175 0 1 JIAF CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cc(C(N)=O)ccc3-4)cc2)C1 169703917 OIZPCNODPMXFQK-UHFFFAOYSA-N 466.541 4.032 0 1 JIAF Cc1cc(Nc2cc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C 199517553 RPVJHFQMYYKECB-KRWDZBQOSA-N 485.968 4.272 0 1 JIAF COC(=O)c1ccc2nc(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)[nH]c2n1 587056019 GRNKVMZNCWQSOI-UHFFFAOYSA-N 466.881 4.334 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@](F)(Cl)C(F)(F)F)[nH]c4c3)cc2)CC1 587090784 XPUSBQIPVZQJIG-OAQYLSRUSA-N 483.897 4.486 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587141359 QCTBZQNKWCNOHO-QGZVFWFLSA-N 457.886 4.258 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CS(C)(=O)=O)(c1ccc(Br)cc1)CC2=O 587482386 CTGBDESGIZGUGY-FQEVSTJZSA-N 453.354 4.013 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587544869 LDHFZQPGZABWFP-VGSWGCGISA-N 452.260 4.272 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587566575 UFQSQJWJHOAONC-UHFFFAOYSA-N 487.528 4.151 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599252 WSVNKJJQBFJDMF-DHLKQENFSA-N 450.443 4.347 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(S(=O)(=O)N2CCCCC2)c1 587606595 IJAOGIDBRFHWGH-DHLKQENFSA-N 465.527 4.270 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(S(=O)(=O)N2CCCCC2)c1 587606596 IJAOGIDBRFHWGH-RCZVLFRGSA-N 465.527 4.270 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccnn3C(F)F)c(=O)c3ccccc23)cc1OCC 587670872 IWHGXSKDFVAQRH-UHFFFAOYSA-N 454.433 4.141 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(F)cc(C(=O)O)c2[nH]1 587788159 QKUIFRHANYHLAX-UHFFFAOYSA-N 482.420 4.374 0 1 JIAF CCCOC(=O)c1ccc(OCC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 587867528 IDQKQAYDJOVSQW-UHFFFAOYSA-N 463.412 4.259 0 1 JIAF O=C1N[C@H]([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)Nc2scc(-c3ccccc3)c21 962622328 ASFWSMLTJJASRM-WDSOQIARSA-N 489.475 4.135 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCC[C@H]2Cn2cncn2)N1C(=O)c1ccc(Cl)cc1 963008298 DDNMQYRQVZVQAH-VAQYAFAPSA-N 489.963 4.260 0 1 JIAF NC[C@]1(c2ccc(Cl)c(Cl)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191286 GXOLYAWEVOEDTM-NVXWUHKLSA-N 453.675 4.467 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NCc1cncnc1)CC3 1772604247 NJEWPMXIOWCAJW-FQEVSTJZSA-N 453.571 4.097 0 1 JIAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2OC)C4)c1 1772647398 FTYAKRNOLGZGGY-LJQANCHMSA-N 461.587 4.171 0 1 JIAF Cc1nc2ccc(-c3cc4n(n3)CCC(=O)N4)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857568471 CLNKBNFRNOLYBR-GFCCVEGCSA-N 481.482 4.340 0 1 JIAF CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c([C@]3(O)CCC(=O)C[C@H]3O)cn(C)c2=O)CC[C@@H]1C 2356628760 CYNJYGDSSURTLH-RFALAZMDSA-N 489.653 4.267 0 1 JIAF C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1C[C@H](O)[C@@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)C[C@H](O)[C@]3(C)CC[C@]21C 2356718813 HFGFIRVGLTVCJV-APBRITHOSA-N 490.725 4.055 0 1 JIAF CC(C)(C)OC(=O)NCC[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O 2356835089 KOIJOTGEQWJAIQ-KSFYIVLOSA-N 466.534 4.235 0 1 JIAF CC[C@]1(C2CCN(Cc3ccccc3Cl)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12028455 MRVZDMKDSISAJS-RXFWQSSRSA-N 483.996 4.093 0 1 JIAF CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1 13978651 YRWWZNCXCQAWEQ-NRFANRHFSA-N 464.484 4.007 0 1 JIAF Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N23)cc1 15953490 VEINISVGCJHJON-LXFBAYGMSA-N 479.536 4.090 0 1 JIAF biogenic CN1C[C@@H](N(Cc2ccccc2F)S(=O)(=O)c2cn(C)cn2)Cc2cc(-c3ccccc3)ccc21 28816078 NZLPEWRQQKWAEG-DEOSSOPVSA-N 490.604 4.478 0 1 JIAF O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CCCCN2)CC1 45370672 SNLNDEXRVZSRLX-UHFFFAOYSA-N 491.394 4.413 0 1 JIAF NCCCCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12 95574475 CBTCNCYOLDBFCF-UHFFFAOYSA-N 474.378 4.392 0 1 JIAF COc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1 95585099 CQNNIEUFGGWREX-UHFFFAOYSA-N 482.612 4.230 0 1 JIAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)c3ccco3)c(OC)c2)cc1OC 96922280 PBQBXZJTKPFTAD-RBUKOAKNSA-N 466.486 4.099 0 1 JIAF CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc(-c3ccc(C)cc3)cc(-c3cncs3)c2)CC1 113763378 CAYMKCAHMCELQD-LJQANCHMSA-N 462.619 4.068 0 1 JIAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3c3cc(Cl)ccc3OC)ccc2[nH]1 141830211 FZXIJXIHTYTALC-DEOSSOPVSA-N 478.892 4.257 0 1 JIAF O=C(N[C@@H](CCCCN[C@@H]1C[C@@H]1c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1 143725409 ZKIYEAILMJBDRZ-KWXIBIRDSA-N 455.602 4.417 0 1 JIAF CC(C)(C)c1cc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N[C@@H]5CCOC5)nc34)c2)no1 148270220 LCZQFBFAXFMFJX-CQSZACIVSA-N 492.515 4.041 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1cccnc1OCCO 169695285 QRUOOAMLMIBOOS-SFTDATJTSA-N 478.570 4.070 0 1 JIAF Cc1cc(C#N)cnc1C(=O)Nc1cc(Cl)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1 223558820 ZBZPGJLTVUOKJO-LIRRHRJNSA-N 469.826 4.188 0 1 JIAF CC(=O)O[C@@H]1C[C@@H](C)CN2C[C@H]3[C@@H]4CC5=C(C[C@@H](O)[C@H]6C[C@H](O)CC[C@]56C)[C@@H]4CC[C@H]3[C@@H](C)[C@H]12 255236905 MSLNUWPYNNXZPI-QZHDIFGTSA-N 471.682 4.169 0 1 JIAF COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)cc4)cc3)ncn2)cc1 473247745 GWOFGDOAPRBJGM-UHFFFAOYSA-N 485.519 4.195 0 1 JIAF COc1cc(Br)cc(C=O)c1OCc1nc2c(C)c(Br)cnc2[nH]1 586979927 KVTOPDVZSHDPAY-UHFFFAOYSA-N 455.106 4.191 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4cccc5c4c(c3C[C@@H]2CN1C(=O)OC)-c1ccccc1C5=O 587106004 JPWRVEHSPCDDNH-PXAQALGRSA-N 470.525 4.181 0 1 JIAF COc1cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1OC 587106412 AXRNTLVGORDZFZ-OAHLLOKOSA-N 455.458 4.125 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587218628 KFHOPYKYZLAUSW-KRWDZBQOSA-N 471.485 4.490 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)[C@H]2CCCO[C@@H]2C1(C)C 587239095 HPUJXZTYYMLSLA-VQDICGIKSA-N 451.470 4.439 0 1 JIAF CCOC(=O)C[C@]1(C2CN(C(=O)OC(C)(C)C)C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350437 ZHSOXNFSRYAQOO-YIXXDRMTSA-N 499.535 4.449 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1CN(Cc3ccccc3)CCN1C(=O)OC(C)(C)C)O2 587400448 POPPBFMEPVGMFU-FYYLOGMGSA-N 451.567 4.033 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H](C(=O)OCC)CN(C(=O)OC(C)(C)C)CC1(F)F 587468570 YGBZGOFBIDHGAT-MWTRTKDXSA-N 483.508 4.114 0 1 JIAF CC(=O)Nc1sc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1C(=O)O 587614319 RUCFIZVKDGTVHV-HXOBKFHXSA-N 453.472 4.296 0 1 JIAF CCOC(=O)C(C(=O)OCC)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1CC(F)(F)F 587622035 UZIPRHGNXMAGFH-UHFFFAOYSA-N 476.249 4.121 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587697793 PAHFEZRMOPIDTD-PRWKNARSSA-N 454.723 4.417 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]3C2)N1 587757631 AUFGXYCUSRRSHW-OLYZRBFQSA-N 483.378 4.048 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587761355 PIADOZQOUUXMIK-UAPZBGOMSA-N 454.384 4.014 0 1 JIAF CCOC(=O)C[C@]1(c2[nH]c(C)c(C(=O)OCC)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587789082 BSBKNFBVSAYGES-SPSFWMDKSA-N 495.389 4.441 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587834221 KFIQAWNNWHTBKF-WHEQGISXSA-N 464.331 4.392 0 1 JIAF COc1ccc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1Br 587867414 YSLAIKQNIGZWHQ-UHFFFAOYSA-N 456.218 4.432 0 1 JIAF OCc1ccc2c(c1)C1(CCCCC1)c1cc(Br)ccc1N2CCc1nn[nH]n1 621476078 GYDYFMSMIZZZSS-UHFFFAOYSA-N 454.372 4.399 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(CCC[C@@H]1S(C)(=O)=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670218 QGWCOYZUPYPYJZ-CVDCTZTESA-N 497.535 4.214 0 1 JIAF COc1cc(Br)cc(F)c1[C@@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962994491 MNBRAQBYHZRQMV-SGTLLEGYSA-N 464.665 4.391 0 1 JIAF Cc1cc2c([nH]1)CCC[C@@]21c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963081943 VJJWVWRNPWJSDR-BERHBOFZSA-N 479.577 4.382 0 1 JIAF COc1cc2c(cc1OC)[C@](c1ccc(C)cc1)(c1nccn1C)N(C(=O)c1ccccc1N)CC2 963139487 LKPVKTYBNJKUCI-GDLZYMKVSA-N 482.584 4.318 0 1 JIAF CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)c2C2CC2)C1 1772570592 VEDJSLQDAQSSPP-UHFFFAOYSA-N 450.583 4.244 0 1 JIAF Nc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772610857 BGROWMJKQMNBED-AZGABAMRSA-N 498.986 4.248 0 1 JIAF CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@@]6(C)O[C@@]43CC[C@H]65)C2)O[C@@H](C)[C@H]1N 2356392255 WBFUKUDNJLPCFA-CKBCPWHFSA-N 475.670 4.387 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](O)[C@H](C)C[C@@]4(OC(=O)C=Cc4ccccc4)C(=O)[C@]23C)C1(C)C 2356393699 QCKPTJDZJCTEOL-HQRNOJDYSA-N 496.644 4.036 0 1 JIAF CC=C[C@@H]1C=C[C@@H]2[C@@H]3C[C@H](C)CC[C@@H]3[C@@H]3Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@@H]4C(=O)[C@@H]1[C@@H]23 2356616047 QHZOVZGDOREFMP-HAJAADLHSA-N 459.586 4.125 0 1 JIAF CC(=O)O[C@@H](CCC(C)(C)O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@]5(CC[C@H](O)C[C@]45O)[C@H]3CC[C@]12C 2356800208 PVEQNWMWSVQBPG-OTXPWIGRSA-N 492.697 4.229 0 1 JIAF Cc1ccc(Nc2ncc(C(=O)NCCCN3CCN(C)CC3)c3ccccc23)cc1Cl 20104774 SEALYCBSEQDAOV-UHFFFAOYSA-N 452.002 4.308 0 3 JIAF COc1ccc(CN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 777626 RKUFOXKVNXHIJY-DQEYMECFSA-N 491.632 4.410 0 1 JIAF COc1cc([C@@H]2CN3C(=O)CN(C4CC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 2128539 CFSWMBRBLQDITE-WTYVLRPYSA-N 473.573 4.158 0 1 JIAF biogenic CO[C@]12CC[C@@]3(C[C@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5 3830343 RMRJXGBAOAMLHD-SSXCNMDXSA-N 467.650 4.414 0 1 JIAF COc1cc([C@H]2COc3cc(OC)c4c(c3[C@@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O 13378536 BYZNKHLUOZIKLF-IQGLISFBSA-N 450.487 4.099 0 1 JIAF biogenic CC(C)[C@@H](NC(=O)CN(C(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(=O)C(F)(F)F 13450061 XNBGWKNOJAKBBG-JOCHJYFZSA-N 476.495 4.065 0 1 JIAF COc1cccc2c1CC[C@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21 13807858 PJUNYVKXGHDWBR-LAUBAEHRSA-N 475.614 4.355 0 1 JIAF CCN(CC)CCCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964777 QFEHYLCTLSRBTJ-UHFFFAOYSA-N 460.596 4.175 0 1 JIAF O=C(NCc1ccccc1)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1 28704842 QWXMVJIXQUFDNT-UHFFFAOYSA-N 478.980 4.147 0 1 JIAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1ccc(Cl)cc1 28885179 JHFUGOAQHVPVIJ-QFQXNSOFSA-N 485.927 4.440 0 1 JIAF COc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C)C2)cc1 29128275 PYLUBHUVEXFGDV-XMMPIXPASA-N 453.539 4.060 0 1 JIAF CCCS(=O)(=O)N1CCC(c2ccccn2)([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1 40861302 QGHIGFQXHIFPDD-MRXNPFEDSA-N 484.449 4.280 0 1 JIAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1CCC(OC)CC1 72116924 GWUKPBSUFAMODR-YDPRHXJPSA-N 496.677 4.340 0 1 JIAF NC(=O)[C@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)c2ccccc2)CC1 73163625 WEQVPHPZIZXNLS-UYSSGXRJSA-N 458.606 4.190 0 1 JIAF COc1ccccc1CCNc1nc(N(C)C[C@H](O)c2ccccc2)nc2cc(OC)c(OC)cc12 82128339 LVRZDXRMJSPNHY-QHCPKHFHSA-N 488.588 4.480 0 1 JIAF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)cc1 82213246 PQJCKEHXUAJQKY-SDHOMARFSA-N 490.600 4.227 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95687129 WHHLNRNHMOTLCF-ISCCLHIJSA-N 493.648 4.084 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688343 DGGJSEMSEUAJQA-WYEJZRMESA-N 485.600 4.180 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95797138 URSPAAAIEYOBBQ-XFTHFSMPSA-N 489.522 4.338 0 1 JIAF CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc(N)c5ncnc4-5)cc3)cc2)cc1 102947697 WHRNZZWLVPMPSW-UHFFFAOYSA-N 492.651 4.376 0 1 JIAF COC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1 117687934 DTOHHEHNWCGIBY-UHFFFAOYSA-N 490.543 4.261 0 1 JIAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(F)c(Br)cc5[nH]4)c3N)ccc2[nH]1 146562344 XRLFKHYILNWINJ-UHFFFAOYSA-N 453.275 4.253 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@@H]3C[C@H]3c3nc4ccccc4[nH]3)nc(C)n2)cc1OC 205275130 IACBLLRINGPJGO-RTBURBONSA-N 481.560 4.430 0 1 JIAF CNC(=O)N1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220306545 KXXLFHRMLJDFGC-UHFFFAOYSA-N 458.497 4.167 0 1 JIAF CO[C@H]1CCN(c2ccc(C(=O)N3CC(c4ccc(C#N)cc4)C3)cc2-c2nc(C)[nH]c2C)C1 220789251 ZPCXTWKJVMTUBA-QHCPKHFHSA-N 455.562 4.030 0 1 JIAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(I)cnc3[nH]2)c1 587202672 GDXLRZFBMDNEMG-UHFFFAOYSA-N 463.279 4.080 0 1 JIAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CS(C)(=O)=O 587360088 LMNDUAQBSGCAAX-ILBGXUMGSA-N 470.518 4.359 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1OCCC1OCCCO1)[C@@H](C2)C3=O 587417138 IYVDPMVLHSTMPJ-SBUREZEXSA-N 475.335 4.478 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(O)c(I)c1 587566767 AJUNPZKDNKQJIC-XLIONFOSSA-N 460.223 4.405 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598580 YDYJEHJKMZWWTN-WNCULLNHSA-N 476.481 4.169 0 1 JIAF Cn1ccnc1SC[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609092 UTGKNEOZDKKKFC-BWKNWUBXSA-N 460.511 4.481 0 1 JIAF CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccccc1F 587725380 CWJPNFPJLXXNHW-FIKIJFGZSA-N 462.294 4.321 0 1 JIAF CCCNc1cc(OCC)c(Br)cc1-n1c(OC)cc(CC(=O)OC)c1OC 587937934 WRUSKDCKIFUWNA-UHFFFAOYSA-N 455.349 4.193 0 1 JIAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)ccc1OCCc1ccccc1 587946455 UKZLFMULEWZZTR-UHFFFAOYSA-N 450.495 4.275 0 1 JIAF C[C@@]1(c2ccc(F)c(I)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962760089 CXBQWNNQHIWAKQ-RDJZCZTQSA-N 463.212 4.340 0 1 JIAF CN1C=C(C(=O)O)[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(Cl)ccc21 963171565 JWCOUZXATAMIAQ-VBKZILBWSA-N 487.261 4.273 0 1 JIAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@H]1c2ccc(Cl)cc2C[C@H]1C(=O)O 1772630209 FKAIMTZSOKTZRW-GJZUVCINSA-N 499.007 4.386 0 1 JIAF Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCC(N)CC3)cn2)n1 1772656324 SHEPFXMPLORKLW-UHFFFAOYSA-N 450.616 4.329 0 1 JIAF COc1cc(NC(=O)c2cccc(/C=C3\CC(=O)N(c4ccccc4)C3=O)c2)cc(OC)c1OC 1857555565 UZJKUVUIIZNZLH-CPNJWEJPSA-N 472.497 4.312 0 1 JIAF CN(C)c1ccc(C(=O)N2CC(=O)N(Cc3cccc(OC(F)F)c3)[C@@H](Cc3ccccc3)C2)cc1 1857599650 COUWOSQLVWAJQZ-DEOSSOPVSA-N 493.554 4.450 0 1 JIAF COC(=O)c1ccc(-c2nnn(CC(=O)[C@@H](C)Oc3ccc(Oc4ccc(F)cc4)cc3)n2)cc1 1857614026 DXONRRZFHAKONT-MRXNPFEDSA-N 476.464 4.095 0 1 JIAF FC(F)(F)Oc1ccc(-n2cncn2)c(-c2nnc(-c3ccc4c(c3)OC(F)(F)O4)o2)c1 1857617392 PCBGSFFECNVIKO-UHFFFAOYSA-N 453.283 4.204 0 1 JIAF Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cnccn4)cc(Cl)cc32)cc(C)c1F 1857640568 VTXZUCJQZYXKIF-UHFFFAOYSA-N 450.949 4.361 0 1 JIAF CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccco2)C1=O 95599609 XSTHIDYFWIHPPH-NFQMXDRXSA-N 488.625 4.205 0 3 JIAF COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C 203458065 TVFUIBVHCDHMOS-LPUWMQPKSA-N 488.625 4.057 0 3 JIAF COc1cccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)c1OC 772457 QRFWMCPDGUFDQN-OFNKIYASSA-N 454.910 4.401 0 1 JIAF Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1ccc(C(C)C)cc1 8603446 JLDWDSAZABMMBD-UHFFFAOYSA-N 476.549 4.273 0 1 JIAF O=C(N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1c(F)cccc1F 13443086 XHTPGUMZVBTHBY-QFIPXVFZSA-N 475.451 4.191 0 1 JIAF COc1c(-c2ccccc2)oc2c3c(ccc2c1=O)OC(C)(C)[C@H](OC(C)=O)[C@@H]3OC(C)=O 13480487 DAEKLSRTBVWKGC-ISKFKSNPSA-N 452.459 4.176 0 1 JIAF biogenic Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](N(C)CC(N)=O)c3ccccc32)cc1 13758002 HCHRHEOEQGZPRT-DEOSSOPVSA-N 470.573 4.146 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C\CCCC(=O)O)cc1 26014132 CLJNZEHDBPMUPX-YAKQPYBUSA-N 487.593 4.339 0 1 JIAF O=C1[C@@H](c2cccc(S(=O)(=O)N3CCCC3)c2)CC=CCN1[C@@H](CN1CCCC1)c1ccccc1 28398268 NKYJLIWHMCZXIF-SXOMAYOGSA-N 493.673 4.180 0 1 JIAF CN(C)CCCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1 28703524 ZXUDPCQCQFLPJR-UHFFFAOYSA-N 478.853 4.297 0 1 JIAF CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5cccc6ccncc56)CC[C@@H]42)C=C3[C@@H](O)[C@@H]1O 28872498 IEOWZXJCVIOZKX-DZBMUNJRSA-N 472.629 4.349 0 1 JIAF CC(=O)c1sc(NC(=O)N[C@@H]2COCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C 28975161 JMTZNRURKTUFTP-JAXLGGSGSA-N 488.629 4.275 0 1 JIAF O=C(N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C(F)(F)F 29038581 ZUJPXZIUFHGAJI-HXUWFJFHSA-N 474.552 4.327 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(C)s4)nc4ccccc34)CC2)cc1 36382070 GIBMIUIHFXJPHL-UHFFFAOYSA-N 464.616 4.486 0 1 JIAF O=C1c2ccccc2[C@@](OCCNC(=O)C(F)(F)F)(c2ccccc2)N1Cc1ccccc1 40575864 BNCOBPPDSHXQLW-DEOSSOPVSA-N 454.448 4.239 0 1 JIAF CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2Br)C1=O 49124908 CVBFMUUIINJHRK-NZQKXSOJSA-N 466.379 4.415 0 1 JIAF COc1cc(OC)cc(-c2cn(-c3ccc(O)c(C(=O)OCCCc4ccccc4)c3)nn2)c1 53298175 JQZUVUWDZQNNGC-UHFFFAOYSA-N 459.502 4.447 0 1 JIAF CS(=O)(=O)c1ccc(OCc2ccccc2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1 66252148 PKYPYFWOAAMLCH-UHFFFAOYSA-N 476.476 4.239 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCc1ccccn1 68196729 BECROBIDPQYXRW-OAQYLSRUSA-N 455.436 4.036 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C)C[C@H]1C 95687677 HVHQVBJDPAEICM-VBURHUQHSA-N 490.551 4.045 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(C3=CCCCC3)cc2C1=O 95709433 YQGAKIQJRGADCP-HHJKRLRDSA-N 495.595 4.170 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868508 MFMRDYKEEQPCKL-HSZRJFAPSA-N 483.559 4.274 0 1 JIAF CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 96270977 KQDFGAUDKXWAOV-CYBMUJFWSA-N 491.507 4.210 0 1 JIAF COc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccc(Oc5ccccc5)cc4)CC3)o2)cc1 96923034 LCWLKTWUQPQZQC-UHFFFAOYSA-N 492.557 4.048 0 1 JIAF Cc1ccc(C(=O)N2c3ccccc3[C@H](N3CCN(Cc4ccccc4)CC3)[C@@H](O)[C@H]2C)cc1 96941844 HBPWGGOPZBOTJO-WWEDSPNTSA-N 455.602 4.264 0 1 JIAF C[C@H](CC1CCN(C(=O)OC(C)(C)C)CC1)OC(=O)N1CCc2cc(S(C)(=O)=O)ccc21 103271272 ZVYHMOBLENEFNW-MRXNPFEDSA-N 466.600 4.015 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3OC)CCC1)NCC2 114980488 WTZBNPYJZRUWAJ-XMMPIXPASA-N 493.069 4.366 0 1 JIAF O=S(=O)(CCCF)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114981613 CZHDXPQPFJGSLH-HSZRJFAPSA-N 481.033 4.307 0 1 JIAF COc1cc(Nc2ccc(S(=O)(=O)NCc3ccncc3)c(C(F)(F)F)c2)cc(OC)c1 144310587 UJCWTXUQZCESJJ-UHFFFAOYSA-N 467.469 4.340 0 1 JIAF COC(=O)c1n[nH]c2ccc(NC(=O)c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)cc12 166813563 VQNQSPFDZMGSIA-UHFFFAOYSA-N 455.474 4.150 0 1 JIAF CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1 199025242 CTGTWMKGYMJBNV-UHFFFAOYSA-N 490.511 4.361 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCC3)c2)nn1 224830742 IGTRFLRHDXVJBJ-UHFFFAOYSA-N 457.538 4.386 0 1 JIAF O=C(c1cc(F)ccc1-c1ncccn1)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261138882 MSBDPMYPBOZFHI-ZNOIYHFQSA-N 458.415 4.379 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC 299881249 NQMBTLBWQQMNOX-XRTBOVPZSA-N 471.550 4.499 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cccc(Br)c4[nH]3)cccc12 586942442 VGBNYTBLWMDEQB-UHFFFAOYSA-N 459.369 4.023 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc(F)c(F)cc4[nH]3)cccc12 586944355 TXSXYILJISHJRG-IBGZPJMESA-N 487.576 4.209 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccc(O)cc1)[C@@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587452728 KVKJRMMICGSKTM-MQDFASQSSA-N 484.504 4.499 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCCCC3)nc3ccccn3c2=O)N1 587796089 PEOQFVSUUCBTRL-LHSJRXKWSA-N 471.374 4.210 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587798506 YKKDYSZLXKRPGU-QKVFXAPYSA-N 452.320 4.464 0 1 JIAF COc1cc(OC)c2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(C(=O)O)[nH]c2c1 587808542 ZQAFOBXCNRGDRA-AYLIAGHASA-N 463.303 4.409 0 1 JIAF COC(=O)C[C@@]1(C)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962569318 JZGJTCNSHLAUMV-YWEHKCAJSA-N 486.524 4.120 0 1 JIAF Cn1nc(C(F)(F)F)c2cc([C@@H]3c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)sc21 962660353 HDQIVUSQMAZKRL-KKSFZXQISA-N 460.481 4.390 0 1 JIAF CC(C)(C)OC(=O)C[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700128 FRRSJZBHHSBKKZ-AVRDEDQJSA-N 453.432 4.419 0 1 JIAF Cc1ccnc2c1CCN[C@@]2(C[C@@H]1CCC[C@H]1C(=O)O)c1ccc(I)cc1 963070272 GKLHJJGURDQTHN-LYLBAIIYSA-N 476.358 4.275 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(F)cc(Br)c2)NCCc2cc3cccc(OC)c3nc21 963071223 XCFFDGYDRTWXOT-QHCPKHFHSA-N 473.342 4.488 0 1 JIAF COc1ccc([C@@]2(CCCC3OCC(C)(C)CO3)NCCc3c(C(=O)O)cccc32)c(OC)c1 963125790 URJUNSZACTUANI-MHZLTWQESA-N 469.578 4.361 0 1 JIAF O=C1O[C@H](C[C@]2(c3ccc(-n4ccnc4)cc3)NCCc3c(C(=O)O)cccc32)c2ccccc21 963130599 KTZVXOCTXSYYCT-LEAFIULHSA-N 465.509 4.262 0 1 JIAF CCOC(=O)[C@]12CCCC1=C[C@]1(C2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963142249 PCHPBNATRDATQC-NSOVKSMOSA-N 476.573 4.243 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2coc(-c3ccc4c(c3)OCO4)n2)N1 963185354 RHISBVAJQIPGOZ-KBXCAEBGSA-N 466.799 4.431 0 1 JIAF CC(=O)c1cccc(N2C(=O)CN(c3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2CCCC2)c1 1772643312 NBMWLMDVYYBXCT-QFIPXVFZSA-N 473.495 4.189 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CN4CC[C@@H](NC(C)=O)C4)C=C3C)o2)cc1 2356871019 XWMJBYITOXTMAE-LYGMZBLVSA-N 466.626 4.353 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@@H](CC(=O)NCC2CCCCC2)C1 61923490 SELHRXQWZAQWND-JOCHJYFZSA-N 471.617 4.403 0 3 JIAF CCOC(=O)[C@H](Nc1ccccc1NC(=O)OC(C)(C)C)c1nnnn1-c1c(C)cccc1C 205858259 ICWQJIPXJIROOW-LJQANCHMSA-N 466.542 4.342 0 3 JIAF O=C(CC/C=C(/CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 1631818 WGCZBHDSSBFPMJ-QJOMJCCJSA-N 454.569 4.481 0 1 JIAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4045193 HFGNMKODPQHPRX-KNXRVEKPSA-N 461.965 4.160 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCc1ccccc1N 4075600 GOWXOEDMNPBSHW-RSXGOPAZSA-N 458.562 4.142 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4204961 HPBUBNYYNGWHPO-NOZRDPDXSA-N 464.518 4.146 0 1 JIAF CN(Cc1ccccc1)C(=O)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 13559281 ULFBYLWJDCVFRO-VWLOTQADSA-N 453.498 4.414 0 1 JIAF COc1ccc(CS(=O)(=O)c2nc(O)c(C)c(Cc3c(Cl)cccc3Cl)n2)cc1 13677591 OZQXOGKLEVHUAV-UHFFFAOYSA-N 453.347 4.371 0 1 JIAF CN(C[C@@H](C(=O)O)c1ccc2c(c1)OCC2)C(=O)CCCCc1nc2c(cc1C1CC1)CCCN2 13860638 RXTBIRIYBNVLMP-HSZRJFAPSA-N 477.605 4.292 0 1 JIAF COc1ccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1OC 22930489 IZTIJQDBLLGYFY-JOCHJYFZSA-N 470.610 4.013 0 1 JIAF O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1cccc2c(Cl)cccc12 26728814 FOOJGXCHTOFWKM-UHFFFAOYSA-N 452.967 4.252 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCF)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 28087269 BNEYLUYLEILILO-CSZVXOJQSA-N 460.549 4.016 0 1 JIAF Nc1ncc(Cl)c(C(=O)N[C@@H]2c3ccccc3-c3c(-c4nc5ccncc5[nH]4)cccc32)n1 34777457 RCHSWIOHLXMCES-HXUWFJFHSA-N 453.893 4.150 0 1 JIAF COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(CN3CCOCC3)cn2)c(F)c1 36161582 FVEYEMQPBNRYQF-UHFFFAOYSA-N 453.489 4.258 0 1 JIAF CNC(=O)c1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1 66128441 GOMBEKULXIGEDP-KRWDZBQOSA-N 498.505 4.455 0 1 JIAF NCc1ccc(-c2cn[nH]c2-c2c[nH]c(C(=O)NCc3ccc4c(c3)CCO4)c2)cc1C(F)(F)F 71788646 DLMAYQISDQVCSC-UHFFFAOYSA-N 481.478 4.414 0 1 JIAF in-vitro CC(C)c1ccc(S(=O)(=O)N2CCC(N[C@H](c3cnccn3)c3ccc(F)cc3F)CC2)cc1 72101774 JFDVCHWQWBJLOD-VWLOTQADSA-N 486.588 4.411 0 1 JIAF CC(=O)Nc1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(O)nc3c2=O)cc1 73140847 DUCYNSPXQPDYEO-UHFFFAOYSA-N 480.883 4.154 0 1 JIAF COc1cccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2coc(-c3ccccc3C)n2)c1OC 82068983 BJNGPPCURZOAAJ-HSZRJFAPSA-N 499.567 4.325 0 1 JIAF CN1CCC[C@@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82081111 FAYPREHKDWBOPK-JWQCQUIFSA-N 483.568 4.473 0 1 JIAF O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2cccs2)n1 82084611 QUNAWICMRDWXPE-LJQANCHMSA-N 455.605 4.447 0 1 JIAF COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(NCCCOC(C)C)c2cc1OC 82128934 IXVHTEUCHZHISC-UHFFFAOYSA-N 483.588 4.340 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]341 169289951 MQZAVTQSNLATIC-KKLBUVQBSA-N 477.645 4.117 0 1 JIAF O=S(=O)(Nc1cncc(-c2ccc3ncnc(Oc4cccnc4)c3n2)c1)c1ccccc1 169700776 YKGJNIYWWIFXST-UHFFFAOYSA-N 456.487 4.075 0 1 JIAF CN(C)C1CCN(c2cnc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)cn2)CC1 169706664 CDXHPEKDWUSFMQ-UHFFFAOYSA-N 457.586 4.159 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)NCc1cccc(F)c1 206873057 NGWGXZXSNVLDBC-FQEVSTJZSA-N 475.929 4.256 0 1 JIAF O[C@H](COc1cccc(N2CCc3[nH]nc(-c4ccccc4)c3C2)c1)CN1CCc2ccccc2C1 219740146 JWFVFBXNYILOKS-SANMLTNESA-N 480.612 4.437 0 1 JIAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C2CCNCC2)n1CCCN1CCOCC1 220764360 UHWGANGBODUJKW-UHFFFAOYSA-N 478.559 4.257 0 1 JIAF C[C@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)CC=CCCC(=O)O[C@@H]1c1ccccc1 254134990 VKORJMZWMJAINW-QLWBXOBMSA-N 468.981 4.492 0 1 JIAF Cc1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)nc2c1 586945039 BTQGVMGCDVOLIA-CQSZACIVSA-N 464.385 4.067 0 1 JIAF CC1CCC(NS(=O)(=O)Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)CC1 586952140 CWSFLEKACWRSTO-UHFFFAOYSA-N 470.311 4.222 0 1 JIAF CCOC(=O)Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 586963252 GMFLVRQVZWBRHX-UHFFFAOYSA-N 483.981 4.453 0 1 JIAF CN1CCN(c2ccc3nc([C@@H](c4ccc(Br)cc4)N4CCCC4)[nH]c3c2)CC1 586985634 WYZQGOQAIZYKDU-JOCHJYFZSA-N 454.416 4.262 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 587043995 XCFMXDPZDMPQOJ-MRXNPFEDSA-N 476.352 4.310 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3c(cc2[nH]1)OCCO3 587141033 NMDJIYQOAFGZRM-KRWDZBQOSA-N 453.923 4.192 0 1 JIAF COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532339 MCDOFRLKOBXMBN-SANMLTNESA-N 488.569 4.439 0 1 JIAF C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608762 SNQPUXUCSJGJFL-ZEQKJWHPSA-N 479.554 4.444 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(OC)cc3OC)c(=O)c3ccccc23)c(O)c1 587666189 BJHDLDCSNSJTJM-UHFFFAOYSA-N 473.529 4.321 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(C)c1ccc(Br)cc12 587678812 DGEHTWMCHWXDOM-NIVTXAMTSA-N 454.137 4.105 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN2C(=O)CCC2=O)(c2ccccc2Cl)N1 587693066 CKRXHDWBBZKOHD-GTJPDFRWSA-N 465.750 4.168 0 1 JIAF CCOC(=O)COc1ccc(-c2nc(-c3ccc(N(CC)S(C)(=O)=O)cc3)cs2)cc1 587923517 UTUQYEDKBGYADO-UHFFFAOYSA-N 460.577 4.205 0 1 JIAF CCOC(=O)C(C(=O)OCC)c1cc(OCC)n([C@H](COc2cc(F)cc(F)c2)N=O)c1OCC 587944360 FWVPPYDGAQJOCR-GOSISDBHSA-N 498.479 4.118 0 1 JIAF CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1F 653888055 PYKLFDGEAPAGPA-UHFFFAOYSA-N 454.373 4.473 0 1 JIAF O=C(O)[C@H]1Cc2cnccc2[C@@H](c2cnc[nH]2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962566229 DXKBIEPZAJBFIV-RPBOFIJWSA-N 466.497 4.155 0 1 JIAF COc1ccccc1[C@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962637449 LXHWBIPLEDPOOT-JYPPEDEUSA-N 493.478 4.327 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1C[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)C1(C)C 962923045 UDAZQIJWHCRELH-LZCXECNNSA-N 468.550 4.302 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@@](Cn3ncc(Cl)c(Cl)c3=O)(c3ccc(Cl)cc3)c3cccc1c32 963031253 TXMICGMYELCZND-ZLOXQWCVSA-N 489.790 4.201 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@](C)(C[C@H](c3ccc(O)cc3)[C@H]3C(=O)Oc4ccccc4C3=O)c3cccc1c32 963037919 WIASXXNQRDPZNM-DJZIAPRSSA-N 496.563 4.253 0 1 JIAF COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCOc3ccc(C)cc3)cc2)c1 1857599250 NECDUGZIDZSJDT-UHFFFAOYSA-N 470.547 4.221 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)N[C@H]5CCNC5)cc4)cc3n2)cc1Cl 1857600601 UKAWHOCJAQSMGV-IBGZPJMESA-N 476.964 4.431 0 1 JIAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](c1cccc(Cl)c1)C2 1857654656 WDXQLKNAZIRFHC-FQEVSTJZSA-N 469.921 4.436 0 1 JIAF COc1cc(C=C2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)c2ccccc2)cc2c1OCO2 2356485624 NOOJBZHDPURBGQ-DEOSSOPVSA-N 484.552 4.381 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@H](C)[C@@]1(C)O)OCO3 2356526752 KIOQRWNZGHZFHB-BNMJKFNNSA-N 498.528 4.322 0 1 JIAF CC1=C(C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C[C@H](C)CC=C[C@@H]3[C@@H]1O 2356689646 RMKCVIBEARVAGQ-XVTQVEAOSA-N 474.601 4.043 0 1 JIAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=COC(=O)O[C@]23C(=O)N[C@H](Cc2ccc(O)cc2)[C@H]3[C@H]1C 2356721017 QOOQHQWQVSYXFV-GOLOTTMQSA-N 479.573 4.468 0 1 JIAF CO[C@@H]1C=C(C)[C@H]2O[C@@H](c3cc(O)cc(c3)NC(=O)C(C)=CCC1)[C@H](C)CC(=O)[C@H](O)[C@H]2C 2356829357 IXRPGQHNYQUNSU-DVXMDTIYSA-N 457.567 4.064 0 1 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61905809 QMNIJBZRQVLSAZ-RUZDIDTESA-N 497.016 4.411 0 3 JIAF COCCCNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)c(OC)c1OC 2481060 CLCPYCWEQPRCPT-UHFFFAOYSA-N 460.914 4.454 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043655 RJNDLSANWOUTNU-ADYITMSISA-N 459.949 4.057 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N1CCOCC1 4216464 YUHMFLKKVFHFQV-WOJBJXKFSA-N 453.377 4.330 0 1 JIAF CN(C)C(=O)Cn1c2c(c3ccccc31)CCN(CCCC[C@@]13CCCc4cccc(c41)NC3=O)C2 13473738 PLMVUIYPVWTUCU-SSEXGKCCSA-N 484.644 4.484 0 1 JIAF CCCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1 13526717 PDAGNOKNVIMIHE-UHFFFAOYSA-N 473.423 4.441 0 1 JIAF CCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 13755586 DUHSRERDUDMRPS-UHFFFAOYSA-N 450.474 4.204 0 1 JIAF COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2C3CCCC2CCC3)C1 13756913 QRFPXARGJKLHNN-XDHZZZRXSA-N 460.018 4.470 0 1 JIAF C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/CCN1CCOCC1 13806963 DWKWPKBAUKFSKF-HWKANZROSA-N 482.947 4.421 0 1 JIAF Cn1c(SCC(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)nnc1-c1ccccc1Cl 16972863 GJTFCFUQSHESIM-UHFFFAOYSA-N 481.887 4.232 0 1 JIAF Cc1ccc(C[C@H](COC(=O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C 26389897 NFNKGHDILRCHMB-JOCHJYFZSA-N 489.634 4.209 0 1 JIAF CCCc1c(OC[C@H](O)COc2ccc(/C=C3\OC(=O)NC3=O)cc2)ccc(Cl)c1Cl 27196197 LXDSUWMBYYSFTO-SAGYFLTASA-N 466.317 4.372 0 1 JIAF NCCOc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2 45390031 CHGSOUHQHRGRSH-UHFFFAOYSA-N 455.518 4.079 0 1 JIAF O=C(c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc(F)cc1)N1CCOCC1 82139496 PPOVHGFCDAPPMO-UHFFFAOYSA-N 460.431 4.386 0 1 JIAF O=C(Nc1cc(-c2csc(=O)[nH]2)ccc1NS(=O)(=O)Cc1ccccc1)C1CCCC1 95602477 LFEYJDCEDJIPRJ-UHFFFAOYSA-N 457.577 4.174 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@@H]32)cc1 95667464 VTXXGCYXPRHWNU-NQHRYMMQSA-N 454.592 4.191 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95687584 GSOYCTXFSRWGKD-XMERXJNXSA-N 479.621 4.155 0 1 JIAF COc1cc(NC(=O)N2CC=C(c3ncc([C@H](O)CO)cc3Cl)CC2)ccc1C(F)(F)F 141057593 XNYKEEWHQIQQPZ-QGZVFWFLSA-N 471.863 4.109 0 1 JIAF Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC[C@H]6CCCO6)c5)nccc34)cn2)cn1 145583802 UFAIBUDNTUPUQK-HXUWFJFHSA-N 493.571 4.178 0 1 JIAF CS(=O)(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1 150145464 NEICWJGGTLAHSI-BRAJZSMUSA-N 453.530 4.073 0 1 JIAF CN1CCN(CC(=O)O[C@@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 169370609 OUNJNJICLLAMIU-KVSLOUQESA-N 487.688 4.362 0 1 JIAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC[C@@H](C)F)c12 169686689 MUMDPLOSBRNDKV-CYBMUJFWSA-N 463.554 4.301 0 1 JIAF O=C(c1ccncc1)[C@H]1C(=O)c2ccccc2[C@@H]1[C@]1(O)c2ccccc2C[C@@H]1[C@@H](O)c1ccncc1 195517984 DPCWJOJSRMXKQG-UJGYHGCISA-N 476.532 4.049 0 1 JIAF Cc1ccc(-n2nc(C3CCN([C@@H]4CC[C@@H](C)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 204745170 AKDGYVDSQQZQCK-WIYYLYMNSA-N 484.608 4.239 0 1 JIAF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3-c3nn[nH]n3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2CC1(F)F 204933552 MJTBXCWLRBWTBD-YUCVJMTHSA-N 451.477 4.411 0 1 JIAF CC1(C)CN=C(N2CCN(c3ncnc4sc(C(F)(F)C(F)(F)F)cc34)CC2)S1 221780974 GFFCPACLFKCZTI-UHFFFAOYSA-N 451.490 4.349 0 1 JIAF in-vitro CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(O)c3cc(N4CC[C@@H](O)C4)c(Cl)cc3n2)c1 299820671 CSPSXJGGAHJHMN-CQSZACIVSA-N 475.376 4.152 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299880153 LTWRAMMDOXPQIE-BJJLKGPWSA-N 460.933 4.389 0 1 JIAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 299886633 XMRVCYMXMKJWTP-MQHKMBAJSA-N 468.642 4.084 0 1 JIAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 586930974 QVXOVOSSSAYCLU-UHFFFAOYSA-N 488.205 4.180 0 1 JIAF O=[S@](CCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(Br)cc1 586958618 GWCASNXSPRXCIF-SSEXGKCCSA-N 486.395 4.125 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1OC 586975688 PTPZFYLVIAEFCY-AWEZNQCLSA-N 481.219 4.440 0 1 JIAF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cnncc4[nH]3)c2o1 587186642 MPLUKBQESUJHFI-UHFFFAOYSA-N 499.110 4.221 0 1 JIAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]1)C2 587246534 GZXCKNSYTYXPDK-XMMPIXPASA-N 482.993 4.369 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@]2(CCNC2)C1 587333820 CULGYBVEPJTOFK-ZDJNHPEVSA-N 482.552 4.250 0 1 JIAF COC(=O)c1cccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587337163 OPNSSYNINUYYQQ-ZEQKJWHPSA-N 463.461 4.464 0 1 JIAF C[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369027 CJSWFHQSMMIKPL-IRLDBZIGSA-N 461.898 4.106 0 1 JIAF CN(C)S(=O)(=O)c1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587369144 CVXWMHLWPPHXQY-ISKFKSNPSA-N 455.507 4.056 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1c(Cl)[nH]c3ccc(S(=O)(=O)N(C)C)cc13)CC2=O 587487476 OERXSDTULKEBHG-IBGZPJMESA-N 462.955 4.436 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581557 HZRAXUCHGDEVPI-HRRBBWQUSA-N 459.498 4.182 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@]3(C2)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587841017 OTECICSBYBZTQX-OYHNWAKOSA-N 494.430 4.177 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC[C@]3(C2)c2ccccc2C[C@@H]2CN(c4ccccc4)CCN23)cc1 962649567 XOUJLIQVEFZNDV-NAKRPHOHSA-N 473.642 4.032 0 1 JIAF CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)[C@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962668367 OCJXYOFKEOVOLX-NAETUBRWSA-N 458.558 4.286 0 1 JIAF CN(C)CCOc1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962676610 ZQZJCBOIVWHIOW-DHLKQENFSA-N 498.421 4.126 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(N1)c1ccccc1OC(=O)[C@H]2[C@H]1CCCc2ccccc21 962911572 ZOLFKHIOYIDQEZ-SCBMKYQASA-N 457.501 4.324 0 1 JIAF Cc1cc2c(cc1O)[C@@](c1ccc(Cl)cc1)(c1ccccc1CN1CCOCC1)N[C@H](C(=O)O)C2 963473746 SVSJUJASWQUVGR-LBNVMWSVSA-N 493.003 4.077 0 1 JIAF O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cc(C(=O)c2cn(C3COC3)c3ccncc23)ccn1 1772575885 CCCBRXSQFLXHFB-UHFFFAOYSA-N 496.445 4.313 0 1 JIAF COc1ccc(C(=O)Nc2ccc3c(c2)/C(=C/Nc2cccc(N4CCN(C)CC4)c2)C(=O)N3)cc1 1772612102 NBQMOGZRDXYNDS-BWAHOGKJSA-N 483.572 4.104 0 1 JIAF CCOC(=O)c1c(C)oc2cc(OCc3cccc(OC(C)C)c3)c(OS(=O)(=O)O)cc12 1857538778 WICWYEXABYHVLV-UHFFFAOYSA-N 464.492 4.466 0 1 JIAF CC(C)n1cc(-c2nc(Nc3ccc(N4CCN(C5CCN(C)CC5)CC4)c(F)c3)ncc2F)cn1 1857586186 RMABKYRAXCUUAK-UHFFFAOYSA-N 496.610 4.159 0 1 JIAF COc1ccc(CN(C(=O)CSc2ccccn2)c2cc(OC)c(OC)c(OC)c2)cc1 1857655236 NWTPUPXZSGCAOB-UHFFFAOYSA-N 454.548 4.442 0 1 JIAF C[C@@H](C(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1 1857753225 SXZXSKWFAQMQAO-GOSISDBHSA-N 470.566 4.219 0 1 JIAF CC(=C[C@H]1[C@@H]2[C@@H](C)CC[C@@H](O)[C@@]2(C)C=C[C@H]1C(C)=CC[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(=O)O 2356328582 XGCLWUDSOKKOLH-VSQZCPCZSA-N 492.697 4.334 0 1 JIAF C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356755265 VGUDSEYLIKUOJH-QGUASNFJSA-N 492.741 4.278 0 1 JIAF C[C@@H]1O[C@H](OCCCCCCCC=CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356755511 SCZSSSOEHFCMKR-OVSKJSCNSA-N 459.539 4.187 0 1 JIAF O=C1C[C@H]2C(C=Cc3ccc(O)cc3)=C[C@@]1(O)[C@@H](c1cc(O)cc(O)c1)[C@@H]2c1ccc(O)cc1 2356783931 MPKRUEWLEIRQDO-WHENYANWSA-N 456.494 4.350 0 1 JIAF CC1=C[C@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356816798 HRXYJHXVOQPFSP-CYXNTTPDSA-N 481.705 4.234 0 1 JIAF CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccc(F)cc1 95600083 WFTYRGCJNRYXNP-NRFANRHFSA-N 469.601 4.300 0 3 JIAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2)c(OC)c1 4296888 RUFKTKCIUJGLGL-ISKFKSNPSA-N 471.985 4.051 0 1 JIAF CSCC[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)OC(C)C 13533233 IICFEJGVVLSJNF-VWLOTQADSA-N 494.661 4.478 0 1 JIAF OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cccc(Br)c3)CC2)CC1 22926640 RRUGXGDGGHHIOT-UHFFFAOYSA-N 473.411 4.126 0 1 JIAF CN(C)Cc1ccn2c(-c3ccnc(S(=O)(=O)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1 28963768 OBELHMUQLCDHGJ-UHFFFAOYSA-N 487.560 4.492 0 1 JIAF C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(C(F)(F)F)c4)CC3)cc2)CCN1 34849835 DNXDIZDCMLZGSW-LJQANCHMSA-N 474.571 4.145 0 1 JIAF O=C(CCN1CCCCC1)Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12 66112127 LKIQFTRZQPOTFJ-UHFFFAOYSA-N 462.575 4.363 0 1 JIAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(c3c[nH]c4ccccc34)CC2)C1 72141482 FJNWTDVVZNEGPW-UHFFFAOYSA-N 498.549 4.443 0 1 JIAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@@H](O)CN1CCC(O)(Cc2ccccc2)CC1 73162202 HVIHAADXPRSDGN-SANMLTNESA-N 491.603 4.451 0 1 JIAF O=C(NCCCN1CCCC1)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 82180789 AYNBNLMQPIWZCL-LADGPHEKSA-N 455.643 4.197 0 1 JIAF O=C(N[C@@H]1CCc2ccccc21)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82218912 LURXWYFCGNXGQG-GPXOXTDOSA-N 458.558 4.316 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](/C(=C/c2ccc3c(c2)OCO3)[N+](=O)[O-])c2ccccc2)cc1 84653783 AVEBWBBNAUKMDJ-JPFXZVHCSA-N 452.488 4.061 0 1 JIAF CCOC(=O)c1cc2cc(C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)cc([C@@H](C)CC)c2oc1=O 95593466 NVWLFHRARNAVSB-ZDUSSCGKSA-N 497.544 4.064 0 1 JIAF O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1 95594166 QLYYCUQQWPWCAB-UHFFFAOYSA-N 479.433 4.032 0 1 JIAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2c(Cl)c(Cl)ccc2o1 95607748 AGBFMFGHXLRHBP-UHFFFAOYSA-N 475.328 4.223 0 1 JIAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)cc1 95866746 STJDFPNQFZKWTQ-KYPHJKQUSA-N 459.521 4.004 0 1 JIAF COc1cccc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1 114867826 XZAFUXOIMPHIRT-UHFFFAOYSA-N 484.600 4.174 0 1 JIAF Cc1nc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)ccc1-c1ccnc(C(F)(F)F)c1 221663671 SDEKOZLCFXOLKN-PMUMKWKESA-N 488.470 4.140 0 1 JIAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3NC(C)=O)n1)[C@H](C)CN2 221667134 LUMOGDSPGPWXNQ-MRXNPFEDSA-N 489.580 4.296 0 1 JIAF COc1ccc2cc(-c3nc(O)c4cc(C(=O)Nc5ccccc5OC)sc4n3)c(=O)oc2c1 299825081 WAKMGCSIXOMYSD-UHFFFAOYSA-N 475.482 4.440 0 1 JIAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)C(C)C 586933705 WMPJPJKMVFXAIH-FQEVSTJZSA-N 499.058 4.434 0 1 JIAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586949891 FMSNGFVQMKVPEE-UHFFFAOYSA-N 464.263 4.186 0 1 JIAF COC(=O)c1ccnc2[nH]c(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)nc12 586997947 WYLKCFLWDISPSM-OAHLLOKOSA-N 489.370 4.186 0 1 JIAF O=C(O)[C@@H]1C[C@@]2(CN1C(=O)OCc1ccccc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587333352 CTUMXSPAGHPAMI-MYIHVTGJSA-N 491.471 4.125 0 1 JIAF C[C@]1(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587506270 JQLFYCJYOPKCNQ-XMMPIXPASA-N 451.523 4.197 0 1 JIAF Cc1cc(C)cc(N2C=C[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)O)=N2)c1 587770168 PLMKEWHGSIEBQW-PEBXRYMYSA-N 458.331 4.409 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(N3CCC(O)CC3)nc2Cl)N1 587852819 NEZCHPAUBOMPQF-PSLIRLAXSA-N 460.800 4.283 0 1 JIAF CCCn1cc([C@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c(C)n1 963067548 QNHOOJNQQUPOIU-BCQCSXDESA-N 496.608 4.344 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](c2cc(C(C)(C)C)n[nH]2)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963072029 NNZMPGGVMACMJP-SFYKDHMMSA-N 482.581 4.275 0 1 JIAF CCOC(=O)CC[C@]1(c2cc(OC)c(OC)cc2OC)c2ccc(F)cc2C[C@H]2CCCN21 963101212 JOALBAAUINIWNB-NIYFSFCBSA-N 457.542 4.459 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1ccccc1-n1ccnc1)N(C(=O)c1ccccc1N)CC2 963145125 WIQFYQGACRKKKS-VWLOTQADSA-N 454.530 4.260 0 1 JIAF COc1cc2c(cc1OC)[C@]1(CCOCC[C@@H]1C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963162527 XCDJDHXYKLUOTO-GMAHTHKFSA-N 464.484 4.169 0 1 JIAF CN(C)C[C@@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963451378 VLAVYKLXKIQTKD-RBJSKKJNSA-N 453.542 4.125 0 1 JIAF CC1=C([C@@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)[C@@H](C)n2ncnc2N1C 963916165 SFNZXUQTHIKUEL-MIRXNBLZSA-N 481.597 4.423 0 1 JIAF N=C1N[C@](c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C(F)F)C[C@@H](C(F)(F)F)O1 1772596123 KBBIFDWOKVWATN-SUMWQHHRSA-N 466.769 4.462 0 1 JIAF O=C1c2cc(-c3ccnc(NC4CCC(O)CC4)n3)ccc2CN1[C@@H](CO)c1cccc(Cl)c1 1857558575 IORVCIQGMHTKGY-VUNKPPBISA-N 478.980 4.202 0 1 JIAF CCC[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857569476 HLASKZRGMPQAQE-HXUWFJFHSA-N 451.267 4.157 0 1 JIAF Cc1nc(-c2cc(C)c(OCC[C@@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)c(C)c2)no1 1857618218 WNWNMDFZSSQVLY-INIZCTEOSA-N 464.570 4.207 0 1 JIAF O=S(=O)(NCCO)c1cccc(-c2ccc3nccc(-c4ccc(OC(F)(F)F)cc4)c3n2)c1 1857636860 REFWLSZUFNPJFC-UHFFFAOYSA-N 489.475 4.133 0 1 JIAF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H]6[C@](C)(CO)[C@H](O)[C@H](O)C[C@]46C)C[C@]35CC[C@@]2(C(=O)O)CC[C@H]1C 2356331048 USGUPWQQAXUJCO-JHNAANPUSA-N 472.666 4.397 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3[C@@]3(O)COC(=O)C3)[C@]12C 2356632204 XNIAYLYURQDDLT-LCGONEGBSA-N 472.622 4.380 0 1 JIAF COc1cc([C@@H]2c3cc(OC)c(O)cc3[C@@H]3Oc4c(C(C)=O)ccc(O)c4C[C@H]3[C@H]2CO)ccc1O 2356656713 XZPJIKDTGKEUQH-QMMZFJRJSA-N 492.524 4.070 0 1 JIAF CC[C@H](CC[C@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O)CC1=CCN=C1 2356835451 KRYVUKKIHLBQOY-NTKDMRAZSA-N 458.599 4.151 0 1 JIAF COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 95599216 JJLDOKYPPKYDKM-RUZDIDTESA-N 487.608 4.256 0 3 JIAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 767653 SNHGSJHNGSYFGO-VWNXMTODSA-N 476.529 4.129 0 1 JIAF O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCCC1)CCn1cc2c2ccccc21 3812170 WORLFHNBHSSAJQ-FQEVSTJZSA-N 494.595 4.048 0 1 JIAF COc1ccc([C@H](CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cn1 3962016 MSGZVCWOFQOMDA-SFHVURJKSA-N 452.580 4.276 0 1 JIAF CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC(C)C)o4)c(C(C)C)c23)c(F)cc1F 13645322 OSPKANQURMXUIE-UHFFFAOYSA-N 485.495 4.414 0 1 JIAF CCN(CC)CCCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964931 GJEQAQALXUPUOC-UHFFFAOYSA-N 462.587 4.478 0 1 JIAF O[C@@H](COc1cccc2ncccc12)CN1CCN([C@H](c2ccccc2)c2cccs2)CC1 22934362 MKUYHJWPFUGRPG-AJTFRIOCSA-N 459.615 4.443 0 1 JIAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\[C@H]1CCC[n+]2c1sc1ccccc12 29214738 VWYGDGWNCMOOCP-FFDOHOHFSA-N 478.688 4.098 0 1 JIAF CCOC(=O)[C@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1cccc2ccccc12 35050002 SBLKQLKKQDXSOK-HSZRJFAPSA-N 460.511 4.143 0 1 JIAF CN(CCc1ccccc1)C(=O)Cc1ccc(OCCOc2ccc(/C=C/C(=O)O)cc2)cc1 40391337 XXDYLBXNGBRZRM-LFIBNONCSA-N 459.542 4.486 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CCCCC1 64548825 SCTUBQYFUYWOPR-BJKOFHAPSA-N 476.612 4.065 0 1 JIAF CCNC(=O)N1CC[C@@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1 73162923 HIHKWWMEJLAOLH-VQTJNVASSA-N 451.489 4.271 0 1 JIAF CC(=O)N[C@@H](Cc1ccccc1F)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1 82064510 ZLRWFCZGPHCVNL-ZEQRLZLVSA-N 487.531 4.015 0 1 JIAF COC(=O)[C@H](NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1)C(C)C 82070376 CWAQLDNOJCVNJQ-OAQYLSRUSA-N 496.589 4.127 0 1 JIAF CNc1nc(NCc2ccc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)c2ccccc2n1 84634684 MXPLHQONWCDFNI-UHFFFAOYSA-N 495.631 4.283 0 1 JIAF CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(-c3cccc(C(F)(F)F)c3)nn2)CC1 95586973 FUPJKFSSVZSWRN-UHFFFAOYSA-N 487.573 4.357 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3)c1 95604557 RRFOQXNARJTCOZ-YMVVMYQSSA-N 464.587 4.209 0 1 JIAF CCCC(=O)N1CC2(CCN(CC3CCCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95793774 GREXCBBAZRFLOT-HSZRJFAPSA-N 453.627 4.376 0 1 JIAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)N2CCc3ccccc3C2)C1=O 96273422 DSGAHISJOFLORU-PIIWDFAUSA-N 454.526 4.293 0 1 JIAF Cc1ccccc1-c1ccccc1N1CCN(CCOCCC(=O)NCc2ccc(F)nc2)CC1 103270726 GHERODDCXNXPIY-UHFFFAOYSA-N 476.596 4.041 0 1 JIAF COC(=O)c1sc(-c2ccccc2)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C 103298642 SQLUFRDIVFUVCZ-LBPRGKRZSA-N 476.963 4.391 0 1 JIAF COCCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 114758307 WBNSLYAHQGEHEX-UHFFFAOYSA-N 468.517 4.058 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 139231410 FYYIHVSEGVWNCF-HXFMLCQMSA-N 458.639 4.158 0 1 JIAF COc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1 167071353 NZHAPGVRFAQOFK-SUMWQHHRSA-N 450.482 4.388 0 1 JIAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169695130 VZBSVCKVBQOUML-RTWAWAEBSA-N 455.576 4.322 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(-c4cccs4)n3)c2)c2cncnc21 169707684 GWYFAPXRNWIZDU-UHFFFAOYSA-N 471.546 4.202 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 169709699 XJTRLPAMTNOBAG-LPHOPBHVSA-N 477.531 4.056 0 1 JIAF Cc1cccc(C)c1[C@H]1CCc2cc(Oc3ncc(C(=O)NCCN4CCNC4=O)s3)ccc2O1 169710732 PLZOPGHERRAQJD-OAQYLSRUSA-N 492.601 4.374 0 1 JIAF CN1CC[C@H](Oc2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)C1 203006619 GGIMJVWSFVSRCZ-SFHVURJKSA-N 472.553 4.171 0 1 JIAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cccnc3c2)[nH]1 219321278 KZAHLEHIMLMLJK-SFHVURJKSA-N 462.579 4.249 0 1 JIAF O=C(/C=C/CN1CCOCC1)N1CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 221220358 KEAAJOZJHQUQTC-HNQUOIGGSA-N 497.958 4.170 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC=CC(=O)OC2(C)C)C2=CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@@]21C 257565514 VIZDPIMTQWFZEF-UZRPFRARSA-N 496.556 4.207 0 1 JIAF endogenous,in-man CC1=C(c2ccc3nc([C@@H]4C[C@H]5CCCC[C@@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)NNC(=O)C1 586958666 HRWCXQNODAKYPM-VSDWSMLSSA-N 491.617 4.013 0 1 JIAF N[C@@H](Cc1cccc(Br)c1)c1nc2c(I)cnc(Cl)c2[nH]1 586983744 ILYHBPAVPFLVCR-JTQLQIEISA-N 477.531 4.221 0 1 JIAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4c(Cl)c(Br)cnc4[nH]3)n2)cc1 587112154 JMKZKQRAHURRAJ-UHFFFAOYSA-N 458.629 4.094 0 1 JIAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c(I)cnc(Cl)c4[nH]3)cc2N1 587122718 DBQDTECDFGDRQB-XNCJUZBTSA-N 482.635 4.387 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2c1 587226497 QUIHLABWUOYJSA-LJQANCHMSA-N 450.605 4.397 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344776 NOXHGCLDOKOHMG-YGNPSHASSA-N 485.508 4.059 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509098 WEBROWYGEARNRL-UUOWRZLLSA-N 479.520 4.335 0 1 JIAF CN(C)/C=C\[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582896 PAKYZCNGSOUVBY-JXEPJPSMSA-N 486.568 4.069 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587802552 MWXSFVUHTQADGS-IPQOISQHSA-N 459.315 4.245 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12)OCC(C)(C)CO3 587839382 SAHOOGUXUZHVCL-JFAGPJQXSA-N 496.417 4.306 0 1 JIAF CN(C)CCCNC(=O)c1ccc(-c2cn3c(-c4ccc5c(ccn5C)c4)cnc3cn2)cc1 653773166 USUDBBVJLVZWIL-UHFFFAOYSA-N 452.562 4.237 0 1 JIAF COC(=O)CCCCN1C(=O)[C@H](CC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21 1772586174 OTPFLQQXFOYVOP-NRFANRHFSA-N 464.562 4.314 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccc(C(=O)O)cc4)nn3)cc2)c1C(F)(F)F 1857630379 COMUOFMAOAFLQQ-UHFFFAOYSA-N 471.395 4.014 0 1 JIAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@@H]1O 2356311885 VPUJMGAIMWAJHM-YEYQFSMMSA-N 471.692 4.470 0 1 JIAF COc1cc(C=C2CO[C@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)c2ccc(O)cc2)ccc1O 2356421567 NYOJCGUMMQIVQV-QFQXNSOFSA-N 478.497 4.449 0 1 JIAF Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2ccncc2)no1 4092309 QBLWIVJZYWBSCS-VWLOTQADSA-N 493.539 4.069 0 3 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)c3cnccn3)C2)cc1 791587 GUOPLKYMBTVDJW-RDGATRHJSA-N 490.579 4.030 0 1 JIAF COc1ccc(CNc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)c(OC)c1 4239200 KHKKOCRHGIRSQS-UHFFFAOYSA-N 464.547 4.298 0 1 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H]1c1cn(C)c2ccccc12 4793312 VZEZELPJDWHRTQ-IZZNHLLZSA-N 467.525 4.134 0 1 JIAF COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(I)c1O 6041123 VPUNEHVWCPVDTM-INIZCTEOSA-N 461.708 4.437 0 1 JIAF Nc1nc(N)c(-c2ccc(NC(=O)NCCc3ccccc3)cc2)c(COCc2ccccc2)n1 14970762 LGGIVTCQXBEAOP-UHFFFAOYSA-N 468.561 4.389 0 1 JIAF CCOc1c(Br)cc(Cl)cc1CNCCCNc1nc2ccccc2c(=O)[nH]1 28365276 JJETYIDZMMBZNR-UHFFFAOYSA-N 465.779 4.330 0 1 JIAF CC(C)[C@H](C(=O)N[C@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 35806538 ZZQJLJZXUKJYMV-KNAJXNNHSA-N 484.600 4.422 0 1 JIAF biogenic O=C(NC1Cc2ccccc2C1)c1cccc(Nc2ccnc(N3CCN(c4ccccc4)CC3)n2)c1 39267484 VHLIZPPHTCYOJP-UHFFFAOYSA-N 490.611 4.444 0 1 JIAF CCOC(=O)/C=C1\[C@H]2C3CCC(CC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40487399 KPNWBZUJTFCPJL-SVEXTLKESA-N 483.572 4.375 0 1 JIAF CN(C)CCCOc1ccccc1CN1CC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1 40934703 FRMOJTWWQMBDBU-IBGZPJMESA-N 450.410 4.328 0 1 JIAF Cc1nnc(C(C)C)n1C1CCN(CC[C@@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 66080070 HEZYCTTUNIUKQB-DEOSSOPVSA-N 495.693 4.499 0 1 JIAF CN(C)CCN(C)C(=O)c1ccc2nc(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)[nH]c2c1 72175887 NVHDJGILBNYPAZ-UHFFFAOYSA-N 490.571 4.350 0 1 JIAF CC(=O)NCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCc3cccs3)ncnc21 82190133 YKKBSLPVJRUBGW-UHFFFAOYSA-N 476.484 4.202 0 1 JIAF O=C(O)C[C@@H](NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccc(-c2ccc(F)cc2)cc1 95555573 HPTZVPGJYCYQTK-HXUWFJFHSA-N 463.440 4.057 0 1 JIAF CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(\C)Nc1ccc(CN3CCCCC3)cc1)C(=O)N2 103298312 CJKSBTNFDAYWQV-QJOMJCCJSA-N 454.596 4.229 0 1 JIAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3O[C@H](C)C(F)(F)F)c12 118819016 BSQFGMQKQPWJJG-CYBMUJFWSA-N 482.532 4.149 0 1 JIAF CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 140114354 SCYISXNOJNOZQW-HXUWFJFHSA-N 460.582 4.074 0 1 JIAF C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(C(F)(F)F)c2)C1 140638960 RRLWOPKXNIWSER-ICSRJNTNSA-N 464.576 4.265 0 1 JIAF CCCCCC(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(OC)c(OC)c2)c(Cl)c1 169331149 QGVZXWAGOKLWNR-FQEVSTJZSA-N 479.017 4.448 0 1 JIAF CN(C)c1ncc([C@H](CNC(=O)c2cccc(Cl)c2Cl)N2CCC(F)(F)CC2)cn1 207658482 HTUYCWGTWNOBHV-INIZCTEOSA-N 458.340 4.052 0 1 JIAF COC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 213417296 FYHSMVNHGKEDAV-SONWIMMPSA-N 482.621 4.135 0 1 JIAF CS(=O)(=O)N1CC=C(c2cc3cc(C4CCN(CC5(C(F)(F)F)CC5)CC4)oc3cn2)CC1 215832714 NNDGZPGSUHTBHN-UHFFFAOYSA-N 483.556 4.398 0 1 JIAF CC(=O)NC[C@H]1CC[C@H](Nc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261125669 KECDZJDBYUHEDP-UAPYVXQJSA-N 473.021 4.137 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(Br)n3)nc2c1 587154967 HJTAWCVTUJBCGK-UHFFFAOYSA-N 477.315 4.336 0 1 JIAF CNc1nc(N)c([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587371731 CWCHBKONMSGMPR-NBGIEHNGSA-N 461.518 4.914 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(Br)c(OC)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587423373 IWCJLYHPIZKHIG-JLCFBVMHSA-N 479.298 4.202 0 1 JIAF COC(=O)c1ccc(COc2c(OC)cccc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)o1 587455316 MFKUIXWPYSDKEJ-UZUQRXQVSA-N 450.443 4.151 0 1 JIAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583105 QEMWLTQZOXUYFX-VQAQOMFKSA-N 466.534 4.179 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(Br)cc(F)cc12 587731834 LFYSLUKOXRWJSB-IWEMQMMOSA-N 458.100 4.220 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587775735 UIVGZGHXYGFGQF-XLJMECGKSA-N 455.368 4.116 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587791933 JZJMAWOMJCDHLT-QKVFXAPYSA-N 452.320 4.464 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)cc2S(C)(=O)=O)N1 587851503 WWUBLOUQQVPBQD-XLFHBGCDSA-N 477.193 4.378 0 1 JIAF COc1ccc([C@@]2(/C=C3\NC(=O)CS3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587858800 UMTYORVAXGSLIJ-URBXLXTHSA-N 463.372 4.079 0 1 JIAF CC(C)N1CCC(C(=O)N2CCC3(CCCCCOc4ccccc4C(=O)NC3)CC2)CC1 618017023 DYZGTWSQYPZMCN-UHFFFAOYSA-N 455.643 4.098 0 1 JIAF Cc1cn(-c2ccc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)nn2)cn1 653765003 WBFKZFCWHQCMCG-UHFFFAOYSA-N 478.512 4.291 0 1 JIAF C[C@@H]1CC2=C(C=C(c3ccc(Br)cc3)NN2)[C@]2(C1)NCCc1ccc(C(=O)N(C)C)cc12 962930571 LWWKTQFOPMVVDR-AKJBCIBTSA-N 493.449 4.325 0 1 JIAF COc1ccc(Br)c([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)n1 963147413 ZGKMOIHFJGDEIQ-QFIPXVFZSA-N 498.377 4.240 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 963178657 DOZJYNPFOVQRSS-MAUKXSAKSA-N 480.291 4.032 0 1 JIAF CCOC(=O)c1nocc1[C@@]1(c2ccc3ccccc3c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963224154 IGWHBJIKWFGKBJ-IRPSRAIASA-N 493.519 4.444 0 1 JIAF O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2C(F)(F)F)CC1 1857562824 NCMZUNHPJFBZHL-UHFFFAOYSA-N 495.567 4.233 0 1 JIAF Cc1c(NC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)cn(C)c2=O)cccc1-c1ccccc1 1911583175 DNPQQJGPLXEEDA-DEOSSOPVSA-N 459.546 4.052 0 1 JIAF COc1cc(Cc2cccc(O)c2)c2c(c1)[C@H](O)[C@H]([C@H]1COc3ccc4c(c3[C@@H]1O)CCCO4)CO2 2356370377 PFTQIYYJGQWSMC-FDOTVTPFSA-N 490.552 4.101 0 1 JIAF COc1cc(OC)c2c(c1)O[C@]1(c3ccc4c(c3)OCO4)[C@H](c3ccccc3)C[C@H](O)[C@@]21OC 2356667855 SKVASQVJEVFEOC-YCSSOCCXSA-N 462.498 4.111 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccccc1F)CC(C)(C)O2 2487371 LQLHTAJRSOCYHD-XXBNENTESA-N 486.584 4.108 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cccc(OC)c2OC)c(OC)c1 4295890 WCUVNRMKLCUTGB-SQHAQQRYSA-N 490.556 4.172 0 1 JIAF Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccc(F)c4)C[C@H]2C(=O)N3)c1C 8300223 ZFGHFECMGKLPLG-OFVILXPXSA-N 471.532 4.465 0 1 JIAF biogenic COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)CC24CC5CC(CC(C5)C2)C4)C3)cc1C 13446753 LSCYOWDDEYLSLA-VSFNCYNZSA-N 477.605 4.193 0 1 JIAF CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 13685046 FXWMVEMJYSQJEZ-UHFFFAOYSA-N 498.587 4.372 0 1 JIAF CC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1 38211827 RJYBDEJWDSFJHQ-NCAYHCJHSA-N 496.618 4.349 0 1 JIAF COc1ccc(/C=C2/C=C(/C=C/[C@@H]3[C@@]4(CC[C@H]5[C@@]3(C)CC[C@@H](O)[C@@]5(C)CO)CO4)C(=O)O2)cc1 40556635 YVYVLKSLTFAVKZ-UBNIYKDLSA-N 466.574 4.030 0 1 JIAF CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1 40865672 QGHIGFQXHIFPDD-INIZCTEOSA-N 484.449 4.280 0 1 JIAF CC(C)CNc1nc(NCCCN2CCCC[C@@H]2C)ncc1C(=O)NCCc1ccccc1 45299772 REURWKBCNTYIBD-NRFANRHFSA-N 452.647 4.193 0 1 JIAF CC(C)(C)OC(=O)N1CCC(NC(=O)CC2c3ccccc3-c3ccccc32)(C(=O)O)CC1 72187428 OIHUWTMNQQFCEN-UHFFFAOYSA-N 450.535 4.160 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(-c2ccccc2)cc1 82159370 IIPFZNGXGWVUBD-IBGZPJMESA-N 457.578 4.007 0 1 JIAF O=C(N[C@@H](Cc1ccc(OCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl 84758883 BDFHRUNNBXEXIG-IBGZPJMESA-N 474.344 4.305 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CCCC2)C1 95665984 LZJPNQSTZVUCAC-XMMPIXPASA-N 477.580 4.135 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCC1)[C@H](C)CO2 95693611 VSOIFNIWZGPCNV-WZOHSFFVSA-N 473.658 4.421 0 1 JIAF Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)NN3CCOCC3)n2)c1 103292536 MADJUHVGWFLCNT-UHFFFAOYSA-N 467.624 4.189 0 1 JIAF CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CCCC3)CCC[C@H]21 145326059 VEGAAHPOHDZSNL-TXTKFYIRSA-N 452.426 4.002 0 1 JIAF NCC[C@H](C(=O)NCc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 169348747 VCPAESWTSVHRMX-AREMUKBSSA-N 477.052 4.081 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1N1CCOCC1 169696506 COAXCSXMJAQMPD-XZOQPEGZSA-N 489.597 4.145 0 1 JIAF CCC/C=C/C[C@@H]1CC=CC=C(C)C=CC=C[C@H](O)C[C@@H](O)[C@@H](O)C=CC=CC=CC(=O)N1 253798475 VMKRIAILWBEBLR-FHYKUUBZSA-N 453.623 4.378 0 1 JIAF CCS(=O)(=O)c1ccc2cc1CN(C)CC=CCCOc1cccc(c1)-c1ccnc(n1)N2 254127824 BUVPYHQHZUQYBS-UHFFFAOYSA-N 464.591 4.451 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 299875086 CLQSUWOAZLJTMN-FPCALVHFSA-N 478.633 4.102 0 1 JIAF Cc1cc(Br)cc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 587000774 VGRFDHUUSUXJBD-UHFFFAOYSA-N 465.145 4.364 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343321 JQOFJNWOYWOHNZ-PUUVEUEGSA-N 499.535 4.449 0 1 JIAF CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(Br)cc21 587549790 YBERBDFEFWQUAB-XXBNENTESA-N 466.287 4.378 0 1 JIAF O=N[C@H](C(=O)Nc1cccnc1)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576445 HCGPONAEUNDTCH-AVPJRLCVSA-N 481.464 4.418 0 1 JIAF Cc1ccc(S(=O)(=O)n2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)cc1 587609289 UXJWBVMUHAFFQX-RCZVLFRGSA-N 461.495 4.442 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(n2)OCCN3C(=O)C(C)(C)C)N1 587775779 UZTXHEVZXKUMDN-CWTRNNRKSA-N 462.363 4.378 0 1 JIAF CC(C)(C[C@@]1(c2ccc(F)c(F)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)C(=O)O 962630435 FCZLDKIYKACRII-CLJLJLNGSA-N 468.500 4.356 0 1 JIAF COc1cc(C=O)ccc1OC[C@]1(c2ccccc2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21 962909428 MHNQNPPYHLOVCW-OFVILXPXSA-N 469.896 4.222 0 1 JIAF COc1ccc([C@]2(CCCC3OCC(C)(C)CO3)NCCc3c(C(=O)O)cccc32)c(OC)c1 963125789 URJUNSZACTUANI-HHHXNRCGSA-N 469.578 4.361 0 1 JIAF COC1([C@@]2(C)c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)CCOCC1 963929657 WDMYIXZIFFWCNS-HSZRJFAPSA-N 471.989 4.240 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](CO)C4CCOCC4)c(Cl)c3C2=O)c(O)n1 1772580421 GJPUEPDRSRFYRD-LJQANCHMSA-N 479.404 4.412 0 1 JIAF Cc1cc(C(=O)[C@H]2C(=O)N(Cc3ccccc3)c3ccccc32)c(C(=O)N2CCCCC2)c(O)n1 1857651817 RFDWLBGXBVEYKZ-QHCPKHFHSA-N 469.541 4.235 0 1 JIAF C[C@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]23CC[C@H]1COC3=O 2356469939 ICYLFQBETKCDHZ-JNIANYJJSA-N 486.693 4.485 0 1 JIAF CC(=O)N[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21COC(C)=O 2356504701 BLVDGFIHSZVSHY-USAQYRRESA-N 472.670 4.480 0 1 JIAF O=C1NC2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C(=O)N1Cc1cccc2ccccc12 2356832081 JTLODDSXLLEHRW-UHFFFAOYSA-N 477.948 4.309 0 1 JIAF C[C@H]1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Br)cc2)C1=O 36382434 PMFMEPFEVKMNIP-OAHLLOKOSA-N 464.367 4.149 0 3 JIAF CC(C)(C)n1nnnc1[C@@H](c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 95566506 HEDKYAWOGKCJGL-GOSISDBHSA-N 479.938 4.407 0 3 JIAF COc1ccc(CCN(C(C)=O)[C@@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)cc1OC 763310 COAWCONXGGYKDZ-JOCHJYFZSA-N 466.578 4.420 0 1 JIAF COc1ccc([C@@H]2CN3C(=O)CN(Cc4cccc(OC)c4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2127597 ZIMQSYNSKDAHLM-QABMSTFYSA-N 495.579 4.417 0 1 JIAF biogenic CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCOc1ccccc1 4044643 RAJDUQXQNZHITA-XNMGPUDCSA-N 473.573 4.438 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4153572 RKGNKRNFYHIXOI-BYTLBFQTSA-N 454.567 4.099 0 1 JIAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@H](c2ccc(O)c(OC)c2)[C@H](CO)O4)cc1 14884953 NFUKIMCQLPSQOZ-LADGPHEKSA-N 462.454 4.056 0 1 JIAF biogenic CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)[C@@H]2C(=O)C[C@@H](c3ccoc3)[C@]21C 15062855 MTGWPMIDAOGMDB-XDNHSOJXSA-N 468.590 4.469 0 1 JIAF biogenic COc1ccc(F)cc1C(C)(C)C[C@@](O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F 28526448 DAYFWNQOWUPASA-OAQYLSRUSA-N 455.404 4.105 0 1 JIAF O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)N[C@H]1CCc2ccccc2[C@@H]1Cc1cccnc1 29399957 ZKNCAYYYRHDGGY-UIOOFZCWSA-N 495.627 4.231 0 1 JIAF COc1ccccc1CNC(=O)c1sc2ncn(Cc3ccccc3Cl)c(=O)c2c1C 34855422 FYYBMRIZXUEHQA-UHFFFAOYSA-N 453.951 4.407 0 1 JIAF CCC(=O)OCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)ccc1S(N)(=O)=O 40567657 HPWNFJHLNAAXHH-UHFFFAOYSA-N 493.507 4.147 0 1 JIAF CCOc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)cc1 40848472 ROEMIUSYSZDAFU-UHFFFAOYSA-N 456.330 4.234 0 1 JIAF Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(N)=O)c4ccccc43)c(Cl)c2)n1 40918359 JVCNCLXWVYBVPY-AQTBWJFISA-N 456.880 4.389 0 1 JIAF COc1ccc(C(=O)NCc2ccc(N)nc2C)cc1Nc1ncc(-c2cccc(N(C)C)c2)cn1 45187279 HGBIMYMKZJPQJW-UHFFFAOYSA-N 483.576 4.177 0 1 JIAF CC(C)(Oc1ccc(CN(CC(=O)NCc2ccccc2Cl)Cc2ccco2)cc1)C(=O)O 49047926 BYHKEKPNCXTVHL-UHFFFAOYSA-N 470.953 4.494 0 1 JIAF CS(=O)(=O)c1ccc(Oc2ccccc2C(=O)O)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 53293843 QQZUXEFFGUVVJG-UHFFFAOYSA-N 481.935 4.035 0 1 JIAF Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)c(Br)o3)CC2)nc1 64549297 AKAMMAIWYGQAPP-UHFFFAOYSA-N 489.183 4.242 0 1 JIAF COc1ccc(Nc2nn3c(-c4ccc(S(=O)(=O)c5ccccc5)cc4)nnc3s2)cc1 66258837 HJBYFSJMSWNQDL-UHFFFAOYSA-N 463.544 4.438 0 1 JIAF CN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C1CCOCC1 71315948 NBHDZIBOGDDMDF-MJGOQNOKSA-N 481.515 4.005 0 1 JIAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1cccc(C)c1 82146089 ZWLCSUYJQCYLLX-QHCPKHFHSA-N 471.605 4.124 0 1 JIAF CN1CCC[C@@H]1CCn1c(-c2cccc(O)c2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187080 SEFRHEDMAWPPJS-OAQYLSRUSA-N 460.557 4.477 0 1 JIAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)C[C@H](Cc1ccccc1)N2 82205281 LQRHJBBHAZTAOZ-SFHVURJKSA-N 471.388 4.224 0 1 JIAF COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCC(F)(F)F 84375213 QWHVBZHFJHYILF-UHFFFAOYSA-N 455.799 4.375 0 1 JIAF O=S(=O)(Nc1ccccc1OC[C@H]1CCN(c2nc3ccccc3s2)C1)c1ccccn1 95560106 VXTMDNUGGBANEZ-KRWDZBQOSA-N 466.588 4.397 0 1 JIAF COc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(CC5CCOCC5)C[C@@H]34)cc2)c1 95873319 LJBOXLNBDHZCTK-KCHLEUMXSA-N 450.623 4.013 0 1 JIAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 95901862 GAKFIKLLFOVZGV-FNVZBELISA-N 497.567 4.303 0 1 JIAF COc1ccc2c(c1)C(c1ccccc1)=N[C@H](NC(=O)OCc1ccccc1)c1nnc(C)n1-2 96284872 GWZFTXQVWCWFJG-XMMPIXPASA-N 453.502 4.360 0 1 JIAF Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2[C@@H]1CCNC1 115847163 LTXSTNKKYPJETM-QGZVFWFLSA-N 482.470 4.273 0 1 JIAF CNC(=O)c1cccc(Nc2nccc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1 118714581 FAXKGDONEHGCBZ-UHFFFAOYSA-N 457.456 4.084 0 1 JIAF Cc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1 139562908 ORXSJHQWNNYXNB-UHFFFAOYSA-N 459.531 4.246 0 1 JIAF CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2c(Cl)cccc2Cl)C1 169341616 FQUFMTPZDDRKDC-BEFAXECRSA-N 484.424 4.248 0 1 JIAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ncccn1 221044884 JRVPAHDDWKEEHL-JQHSSLGASA-N 454.456 4.118 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 299880939 NDGWMUKIASPHLG-KAGYGMCKSA-N 484.622 4.032 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c2c1 586901481 LDVQSHLQHJSNBD-UHFFFAOYSA-N 453.520 4.293 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)nc2c1 586956254 BZLMIGLZCWCZGY-UHFFFAOYSA-N 497.960 4.430 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1OC 586975702 PZMDVRLGMKMRMP-OAQYLSRUSA-N 468.355 4.222 0 1 JIAF CC(C)Oc1cc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2cc1Br 587170434 SDKWHXHMQWIILN-UHFFFAOYSA-N 456.337 4.072 0 1 JIAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc(Cl)c2[nH]1 587202827 LPHUBRJNIVCXOB-CQSZACIVSA-N 452.692 4.421 0 1 JIAF Nc1ccc(C(=O)CCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 587251763 NCLNHZHXQIGOAK-UHFFFAOYSA-N 454.939 4.415 0 1 JIAF COC(=O)c1cc(O)cc(O)c1[C@@]1(c2c(O)cc(C)cc2O)CC(=O)c2ccc3c(c2O1)CCCC3 587526175 RXDQOHCCZOQEBH-MUUNZHRXSA-N 490.508 4.392 0 1 JIAF O=C(COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)NCc1ccco1 587578220 NCAJUILGZHBYME-SHQCIBLASA-N 471.465 4.383 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587765196 ISHNWFBORAYSBZ-KVYZTJHFSA-N 485.394 4.280 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 587866477 KTGBFDHTEQXDCP-UHFFFAOYSA-N 493.507 4.441 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cn1 587869684 MRRZMTGLQJDLAJ-HUUCEWRRSA-N 495.527 4.023 0 1 JIAF Cn1cccc1-c1nnc(SCCCN2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)n1C 653795032 BLGOAHHKRXNKKY-IBGZPJMESA-N 465.545 4.395 0 1 JIAF O=C1COc2ccc([C@]3(CC(=O)C(F)(F)F)NC4(CC4)Cc4ccc(Br)cc43)cc2N1 961618186 XWHSFDWHRQHKMX-NRFANRHFSA-N 495.295 4.223 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@](CCC2OCCCO2)(c2cccc(F)c2)N1 962636831 OROJKGKSQRPLGE-HTAPYJJXSA-N 469.431 4.110 0 1 JIAF COC(=O)c1ccc(=O)n(C[C@@]2(c3ccc(Cl)cc3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962639153 VAIVQOUYATYAAM-XGCWNURASA-N 496.991 4.126 0 1 JIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(OC)cc2)(c2c[nH]c(C(=O)NCCOC)c2)N1 962954804 XLCRCNIFJIBOCU-PIIWDFAUSA-N 472.589 4.097 0 1 JIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc(F)nc(F)c2)c1 1772644749 OLYXIWKVNAXUFN-OAHLLOKOSA-N 496.848 4.413 0 1 JIAF CCS(=O)(=O)Nc1ccc(Oc2ccc(C(C)C)cc2)c(-c2cn(C)c(=O)c3cncn23)c1 1857560458 PJMXLKGVJMUHCZ-UHFFFAOYSA-N 466.563 4.377 0 1 JIAF CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4occc(=O)c4c3)c2)cc1 1857563667 VWORGHXQEOCTBP-UHFFFAOYSA-N 457.486 4.129 0 1 JIAF C[C@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1 1857566947 FTMYHLQRBRBVKX-WMKMYWHRSA-N 452.548 4.485 0 1 JIAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3Cc4ccccc4C3)cc2)cc1 1857764980 HXLFKSOYXHHJCW-UHFFFAOYSA-N 490.625 4.481 0 1 JIAF N=c1[nH]ccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)[C@H](NC3CCCCC3)C3CCCCC3)ccc12 1911573974 COZMDJBJIVVNGJ-IZZNHLLZSA-N 491.680 4.126 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@](C)(O)[C@](C)(C=CC2=CC(=O)OC2)[C@@H]2CCC=C(C)[C@]12C 2356336196 IDAZDVAOPUCGQD-CDUQAJSYSA-N 494.584 4.317 0 1 JIAF CCCCC[C@@H](C[C@H](OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O 2356366180 BRHVLGHXEJWAKD-DHLKQENFSA-N 475.626 4.463 0 1 JIAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@H]2C[C@H]1CC1=NCCc2cc(O)c(OC)cc21 2356576272 UVZWDXITDZCRDZ-ZDWFVDTJSA-N 450.579 4.496 0 1 JIAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@H](O1)O[C@H](COC(C)=O)[C@H](O)[C@H]2O 2356780285 RHINCMOOOOWDBZ-QDIJLRCYSA-N 486.646 4.178 0 1 JIAF COc1c(C)c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c(C=O)c2c1C(=O)O[C@H]2O 2356831557 JQJFBXCDIYEGAU-AZPOSJHWSA-N 460.567 4.350 0 1 JIAF CNC(=S)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 760170 BLCYRWXWEXCRJA-UNMCSNQZSA-N 467.635 4.204 0 1 JIAF CC(C)(C)c1ccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1 790746 NCNIHYRBHKZBCD-UKILVPOCSA-N 478.637 4.271 0 1 JIAF O=C(c1ccc(-c2ccncc2)cc1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 1483918 QUWXNGCXFLZUFK-UHFFFAOYSA-N 480.977 4.030 0 1 JIAF O=C(O)Cc1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 3790706 PFDRRACKQLLEJV-XMMPIXPASA-N 469.584 4.007 0 1 JIAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(CNC(=O)/C(C)=C/c2ccccc2)cc1 6003636 VSBQZBCKRUSGJC-ONDKDMNRSA-N 495.579 4.402 0 1 JIAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12496004 WHMOBEGYTDWMIG-DNMBCGTGSA-N 472.644 4.305 0 1 JIAF endogenous,in-man CC(=O)N1CSC[C@@H]1C(=O)N/C(=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O 13488052 KSQHLJAEFQEBEB-RYSHMOLBSA-N 495.384 4.036 0 1 JIAF O=C(c1nc2ccccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 13738827 BFLXWADMOLPRJX-VXKWHMMOSA-N 459.546 4.015 0 1 JIAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N21 15954289 HTWUHXVSTOYEBR-UFHPHHKVSA-N 465.553 4.452 0 1 JIAF biogenic O=C1CCN(C2CN(CC[C@@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 27620842 PEJWJTCTMCSLLE-VWLOTQADSA-N 478.464 4.003 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN2CCOC[C@H]2CO1 38432165 ZJFHLSCSEWIASA-JKSUJKDBSA-N 491.375 4.167 0 1 JIAF O=C1O[C@H](COc2ccc(I)cc2)C=C1c1ccc(Br)cc1 45339571 RZYLUUZNMFWRAA-HNNXBMFYSA-N 471.088 4.442 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccccc12 64559841 JCRKWESNMGTARN-NUKCWJJBSA-N 454.526 4.006 0 1 JIAF CC[C@H](c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 72118211 HOVNDQICBBHRRQ-XMMPIXPASA-N 469.589 4.091 0 1 JIAF CCCCOCCCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(CC)n1 82071444 APDWFRHMQUQWLL-LJQANCHMSA-N 463.669 4.060 0 1 JIAF CN(CC(=O)N1CCCCC1)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82073958 KRLANSRKZXNWNE-UHFFFAOYSA-N 463.378 4.464 0 1 JIAF COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82128399 NWQHKXMIZABOCD-UHFFFAOYSA-N 499.059 4.004 0 1 JIAF COc1cc2nc(NCCCCO)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82137223 FWTFJXNMVVCQRC-UHFFFAOYSA-N 450.461 4.462 0 1 JIAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccccc1OCC 82192451 XFOGZFCXOVBTCY-PMZGJIOCSA-N 450.579 4.201 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccccc1 95702318 UFTAWPWKUOWBOI-KYTVRQNUSA-N 477.580 4.240 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(Cl)c2)cs1 218197553 PFONREBTTNAHEI-LYOVBCGYSA-N 463.922 4.272 0 1 JIAF COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1F 299820549 HPWNVZPAOQNUGN-XMMPIXPASA-N 456.395 4.065 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299883957 SGQRCNCJCOTFNN-SLQPCKNISA-N 473.573 4.093 0 1 JIAF COc1cc(OC)c2[nH]c(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)nc2c1 586915060 GYCWQPZZVYQFGV-MLPAPPSSSA-N 452.507 4.395 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3nc(Cl)cnc3Br)[nH]c2c1 587005245 DWPNAGSWQCOICK-UHFFFAOYSA-N 494.758 4.245 0 1 JIAF CCOC(=O)C[C@@]1(C2CN(C(=O)OC(C)(C)C)C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350422 ZHSOXNFSRYAQOO-KCWPFWIISA-N 499.535 4.449 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592712 JSVSULPMSXZULZ-ZEQKJWHPSA-N 464.470 4.220 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598576 YDYJEHJKMZWWTN-KCWPFWIISA-N 476.481 4.169 0 1 JIAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cc(C(=O)O)cn1 587759668 LWRFATKNCOKFML-XUSGNXJCSA-N 474.330 4.163 0 1 JIAF Cc1cc(O)c2c(c1)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1cc(O)cc(O)c1C2=O 587833236 MPQUMWDVRFLTJU-BUBHHJDNSA-N 484.321 4.384 0 1 JIAF CC1=C(C(=O)Nc2ccccn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N2NC=NC2=N1 653765600 KURWWLDUBPUNRE-VWLOTQADSA-N 474.528 4.106 0 1 JIAF CC(=O)N1CCN(C(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)CC1 653861134 ISXRAPCBSUKPIY-UHFFFAOYSA-N 499.640 4.169 0 1 JIAF Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCCN4CCOCC4)cc23)cc1Cl 653882145 NGEDWBUXLPGYBW-UHFFFAOYSA-N 474.993 4.175 0 1 JIAF CCOC(=O)[C@H](C)C(=O)c1ccc([C@]2([C@@H](C)C(=O)OCC)NCCc3cc(C)c(F)cc32)cc1 962381412 YDTCBHPCWUUKOO-UHMYUZELSA-N 469.553 4.105 0 1 JIAF CCOC(=O)CCCC[C@]1(c2cccc(CN3CC=CC3)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963038599 ZIYGKOMWRWJXKY-YUDQIZAISA-N 487.644 4.479 0 1 JIAF O=C1[C@@H](Cc2c(F)cccc2Cl)[C@]2(C=CN1CCc1ccccn1)NCCc1ccc(O)cc12 963340171 FWXNVKNMEAZEFN-YIXXDRMTSA-N 477.967 4.378 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1ccsc1C=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963733049 WLSUUYUYUXBSHR-DEOSSOPVSA-N 474.538 4.416 0 1 JIAF CNS(=O)(=O)c1cccc([C@]2(C)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1 963833442 VXDZNEPNNHZFLZ-SANMLTNESA-N 461.587 4.064 0 1 JIAF CCOC(=O)C(=C(c1ccc(OC)c(O)c1)c1ccc(OC)c(O)c1)c1ccc(OC)c(O)c1 1772617329 JSYKYNFJKGNMHN-UHFFFAOYSA-N 466.486 4.351 0 1 JIAF O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2cc(N3C[C@@H]4CNC[C@H]4C3)c(F)cc2c1=O 1857594414 OXTAYXIYJRZHLX-VXKWHMMOSA-N 483.543 4.210 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](O)[C@H](C)C[C@@]4(OC(=O)C=Cc4ccccc4)C(=O)[C@@]23C)C1(C)C 2356393698 QCKPTJDZJCTEOL-CNPYVQOASA-N 496.644 4.036 0 1 JIAF CCC[C@]1(C)C[C@@H]2OC(=O)C=C[C@H](C)C[C@@]3(O)O[C@@H](C[C@]3(C)O)[C@@H](C)C=C(C)CC[C@@H]2O1 2356794711 IBRCZGAOFWCQNI-XJGSAFJRSA-N 450.616 4.433 0 1 JIAF COc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)c1 1355351 ONCXVVIDIBXPDI-UHFFFAOYSA-N 450.535 4.098 0 3 JIAF CCOC(=O)C(=O)N(C)c1c(CC)nc2c(OCc3cc(Cl)cc(Cl)c3)cccn12 61926457 YXSKPAIUFHQCMO-UHFFFAOYSA-N 450.322 4.308 0 3 JIAF CC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 770666 HYRVDYJWCLNUDH-DEOSSOPVSA-N 468.569 4.116 0 1 JIAF COc1ccc(F)cc1C(C)(C)C[C@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F 1548704 GIBZLWRPPUSMTC-QFIPXVFZSA-N 482.430 4.244 0 1 JIAF COc1c(Br)cc(Br)c(CCN2CO[C@H](C)C2)c1Br 13407407 UEECQEYUPKNHKT-MRVPVSSYSA-N 457.988 4.203 0 1 JIAF biogenic COc1cc(C(=N)N)cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1OC 13474051 YCGYRXIXTWNRIN-UHFFFAOYSA-N 486.475 4.256 0 1 JIAF Cc1cc(C)c(C(=O)O)c(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl 13801612 IIDHJDCIIQVNRQ-UHFFFAOYSA-N 483.955 4.374 0 1 JIAF CC(C)(C)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29482996 YGZITXFVRGWSAT-FOCLMDBBSA-N 452.891 4.398 0 1 JIAF COc1ccccc1C(=O)N[C@@H]1N=C(c2cccc(C(F)(F)F)c2)c2ccccc2NC1=O 33819329 PJYYTDVSVUKGEN-NRFANRHFSA-N 453.420 4.260 0 1 JIAF CS(=O)(=O)c1ccc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1 40412980 RTQWRFHQGAJDII-UHFFFAOYSA-N 495.504 4.187 0 1 JIAF CC(C)C[C@H](O)c1ccccc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)CC1 40859975 KXLCDKFSKSDYSO-GGAORHGYSA-N 464.437 4.292 0 1 JIAF O=C(CN(CCNc1ccnc2cc(Cl)ccc12)C(=O)c1cnccn1)C1CCCCC1 43012816 NUBSGPQIPDAIAR-UHFFFAOYSA-N 451.958 4.382 0 1 JIAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1c2ccccc2C(=O)N1CCc1ccccn1 68196739 FIBXTZWHBIXYFR-OAQYLSRUSA-N 455.436 4.036 0 1 JIAF O=C(NCC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72109874 JJOFHTMQOOJCKZ-DNQXCXABSA-N 479.536 4.381 0 1 JIAF CC(C)(C(F)(F)F)S(=O)(=O)c1ccc2[nH]c(N3CCO[C@H](c4ccccc4)C3)nc2c1 95579572 LQWNEPMCZJZQSB-SFHVURJKSA-N 453.486 4.255 0 1 JIAF CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](C2CCCCC2)[C@H]1CCCO 95783792 ZWTWITACMSIMLG-INNMJMHTSA-N 470.654 4.193 0 1 JIAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904710 QOZXZLIIDCIPSM-RSEQLOHWSA-N 493.510 4.467 0 1 JIAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1 108639044 IZGNURQCEXRYHW-RTWAWAEBSA-N 463.331 4.304 0 1 JIAF COc1ccc(C(=O)Nc2cccc([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F 114346592 WACBDIUIBDYGCE-AWEZNQCLSA-N 459.481 4.302 0 1 JIAF COc1cc(F)ccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694834 BOLKBVPKOJPKHD-LEWJYISDSA-N 450.466 4.378 0 1 JIAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169694936 OCDRKXTXDXJQBX-LEWJYISDSA-N 461.518 4.080 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccccc12 195338863 JCRKWESNMGTARN-TXQOIQMMSA-N 454.526 4.006 0 1 JIAF CNC(=O)N=[S@](C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 206892257 SOSTXYOXUQYPHG-JGCGQSQUSA-N 461.494 4.111 0 1 JIAF Nc1cnc(-c2ccc(C3CCC3)c(Oc3nccc(N4CCC5(CC4)OCCCO5)n3)c2F)cn1 224546371 KVRGRKXOPKLIQV-UHFFFAOYSA-N 492.555 4.448 0 1 JIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC2[C@H]3CC4C[C@H]2CC(Cl)(C4)C3)cc1F 225257816 LCQQYDKDBIPHBD-LTFAJHTKSA-N 467.990 4.490 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)CC1 586953384 ULRDNWRTNCCXJG-UHFFFAOYSA-N 454.312 4.263 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)CC2)cc1 586955599 SMFJVRPQKWSMGZ-UHFFFAOYSA-N 461.591 4.271 0 1 JIAF CCOC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959980 MAWAKNHGGBISIN-SSKFGXFMSA-N 453.564 4.434 0 1 JIAF Clc1ncc(I)c2nc(-c3cnn4cccc(Br)c34)[nH]c12 587007027 UVDTXKUHLPOHQY-UHFFFAOYSA-N 474.487 4.293 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328979 BERBGOUWMCIGPI-RCZVLFRGSA-N 452.409 4.057 0 1 JIAF C[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587349303 YOGPYNYWCGNJST-IVQABGBRSA-N 455.482 4.433 0 1 JIAF COc1cc([C@H]2Oc3cc(C)c(C)cc3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)ccc1O 587413198 QRZBKLWLDDSCPA-SHQCIBLASA-N 459.498 4.472 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(OC(=O)c4ccc(OC)c(OC)c4)c(OC)c1)[C@@H](C2)C3=O 587442251 KPPWDUFWWDVSBG-HFJWLAOPSA-N 476.481 4.429 0 1 JIAF Cc1cccn2c(=O)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3C[C@H](C)O[C@H](C)C3)nc12 587527339 SZSFLBHEWNYHCI-IXFSTUDKSA-N 473.573 4.202 0 1 JIAF COC(=O)C[C@]1(Cc2cc(F)c(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553910 BUJQZBLGABMNBV-URXFXBBRSA-N 458.388 4.316 0 1 JIAF O=C(CN1CCC([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1)OCc1ccccc1 587582923 PFMBZQQVBMEYJX-LEAFIULHSA-N 473.525 4.178 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610900 HLTYDTCAWGDGCL-OFJJYEOVSA-N 452.532 4.625 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587700818 MJPQOUPSEQREBD-PRWKNARSSA-N 454.723 4.417 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cccc(OC(F)F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587717337 KYYQJFWFIDZQIV-FIKIJFGZSA-N 486.284 4.365 0 1 JIAF O=C(NCc1cccs1)c1cc([C@@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c[nH]1 962901959 UUKMRIFARNNDTQ-WNCULLNHSA-N 489.572 4.231 0 1 JIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CC(=O)OC)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 962950563 NOXOGMNWPUFDOH-UYPAYLBCSA-N 455.599 4.498 0 1 JIAF CSc1ccc([C@@]2(c3ccc(CN4CCN(C)CC4)cc3)NCCc3nc4ccccn4c32)cc1 962979885 ATDVUXCGLZXMOJ-GDLZYMKVSA-N 483.685 4.241 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](c2ccc(Br)c3nsnc23)c2scnc2C[C@@H]1C(=O)O 963154523 XWPJXLJDUKERJQ-RISCZKNCSA-N 497.396 4.246 0 1 JIAF Cc1ccc([C@@]2(c3ccccc3CN3CC=CC3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963558074 ZOBGYRYSWFXIDS-SVEHJYQDSA-N 454.570 4.272 0 1 JIAF COc1cc2c(cc1OC)C(=O)N(C[C@]1(C)N[C@@H](C)Cc3c(OC)ccc(OC)c31)/C(=C\Cl)N2 963630077 BKKZVDUNICKISC-CXYZOGFASA-N 487.984 4.076 0 1 JIAF C[C@H](NC(=O)C1CC1)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@H](O)C2)cc1 1772584972 LEVAWBGDUZEKER-LYAKXMMSSA-N 456.533 4.357 0 1 JIAF COc1cc(C(=O)N2CC(C)(C)OC[C@@H]2CO)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772589816 UZFYJBNAWVIPQP-PKOBYXMFSA-N 491.947 4.224 0 1 JIAF Cc1ccccc1-c1ccc2[nH]c(=N)c(CCC(=O)NC[C@@]34CCCO[C@@H]3CCOC4)cc2c1 1857609750 XYNBHIXLWLVKIV-LEAFIULHSA-N 459.590 4.257 0 1 JIAF CN1CCN(c2ccc(Nc3ncc(Cl)c(=Nc4cccc(OC(F)(F)F)c4)[nH]3)nc2)CC1 1911572909 FAMMAJJGTGZIMK-UHFFFAOYSA-N 479.894 4.085 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)(C)[C@@H]2C=C3[C@H](C)CCC[C@]3(C)CC2)OC[C@H]1OC(C)=O 2356331832 RWCFHQDIIQBNEE-QXHJYECISA-N 480.598 4.096 0 1 JIAF COc1ccc(CN2CCC[C@H](O)[C@@H](NC(=O)c3ccc(OCc4ccc(F)cc4)cc3)C2)cc1 2356860028 UAUNQUZGMUXHOU-SVBPBHIXSA-N 478.564 4.169 0 1 JIAF CCCCN1C[C@H](COCc2ccccc2)Oc2cccc(N3CCCCC3)c2S1(=O)=O 96021358 UMDBWSBVYHYZSG-JOCHJYFZSA-N 458.624 4.446 0 3 JIAF CCOC(=O)[C@@]12CCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)N1CCCCC1 201481109 QEVGYUDSPNEQGE-QFQXNSOFSA-N 473.013 4.361 0 3 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCCCCC2)[C@@H]1c1cn(C)c2ccccc12 9776828 NTHFRLFIGFJGFU-SVBPBHIXSA-N 472.633 4.471 0 1 JIAF Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(O)c23)cc1 13776627 SYZXLXOQSSXUNZ-UHFFFAOYSA-N 453.502 4.209 0 1 JIAF O=C1CN(CCc2ccccc2)CCN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1 13800399 UKJAARKQBNAPHJ-UHFFFAOYSA-N 450.529 4.458 0 1 JIAF C/C=C(/C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]21C 14782168 WAJCGTCCWFRXDF-HKZCOJMJSA-N 478.607 4.325 0 1 JIAF endogenous,in-man CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1c[nH]c2ccccc12 20154543 XKZBYYWUXMDVKS-NSOVKSMOSA-N 478.596 4.423 0 1 JIAF COc1cccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(OC)c3)C2=O)c1 26772278 WHNOEHMLGKVSNU-LEAFIULHSA-N 481.552 4.070 0 1 JIAF biogenic COc1c(O)c(C)c2c(c1OC)O[C@](C)(CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)CC2 27430201 GYQXZPFPKJFLAI-BVZFJXPGSA-N 487.574 4.165 0 1 JIAF CCCCS(=O)(=O)N[C@@]1(C(=O)Nc2ccc(N(CC)CC)cc2)CCc2ccccc2C1 28349853 AGBFLBLTGLJOGT-VWLOTQADSA-N 457.640 4.119 0 1 JIAF CN(C)c1ccccc1CC(=O)N1C[C@@H]2[C@H](C1)[C@@H](O)CSC2(c1ccccc1)c1ccccc1 29343909 YWNWTGILUQBCJO-WEWMWRJBSA-N 472.654 4.421 0 1 JIAF CC1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccc(C(C)C)cc4)cc3c2=O)CC1 34858182 XJNRKZUGDUHKNJ-UHFFFAOYSA-N 481.618 4.349 0 1 JIAF Cc1cc(C(=O)N2CCC[C@H](C)c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C 40901563 USZPKBBONLRNHO-DFBJGRDBSA-N 476.621 4.301 0 1 JIAF N=C(N)Nc1ccc(CN2C(=O)[C@H](Cc3ccccc3)N=C(c3ccccn3)c3ccccc32)cc1 66079931 DOXDTBHELYJQTC-VWLOTQADSA-N 474.568 4.382 0 1 JIAF NC(=O)c1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc2ccccc2)c1 72180079 LJXONKYCISOUPS-UHFFFAOYSA-N 473.573 4.482 0 1 JIAF COc1ccc(Oc2nc(NCCc3cc(OC)ccc3OC)nc(N3CC=CCC3)n2)cc1 82066001 XJBWZBPAMCQMSB-UHFFFAOYSA-N 463.538 4.111 0 1 JIAF COCCNC(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCC(F)(F)C2 95559840 RUNGTZFTAALHPX-UHFFFAOYSA-N 478.439 4.399 0 1 JIAF COc1ncc(-c2cccc(C)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 95560013 KMGNGWXHHXJMEM-UHFFFAOYSA-N 460.456 4.159 0 1 JIAF CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3F)CC1)c1ccc(Cl)cc1 95580420 IHENXLOGIPZEHH-NSISKUIASA-N 459.997 4.078 0 1 JIAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 95901856 GAKFIKLLFOVZGV-DCCOOJGFSA-N 497.567 4.303 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104198562 QNLYKZXNSNEBHL-AOYPEHQESA-N 483.056 4.309 0 1 JIAF CC(=O)N1CCC(Nc2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1 147287961 NMGDOSFLGZDHJO-UHFFFAOYSA-N 457.640 4.097 0 1 JIAF C[C@H]1C(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C(=O)[C@@H]1C 169314686 VVAKFMYPSHJCMB-XPNTWCBSSA-N 462.590 4.334 0 1 JIAF Cc1cc(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)no2)c(-n2nccn2)cc1C 218133612 MAGHQKODSAVJCO-KRWDZBQOSA-N 484.438 4.420 0 1 JIAF O=C(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)[C@]12CCC[C@@H]1C[C@H](NC1CCOCC1)C2 230456195 TXFLNOPTEGFOID-IZIIKQMZSA-N 465.560 4.072 0 1 JIAF C[C@H](CNS(=O)(=O)c1ccc(OC(F)F)cc1)c1ccc(NC(=O)c2ccncc2)cc1 230567022 MALHKFAJHOWPKW-OAHLLOKOSA-N 461.490 4.017 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299875498 DAZCAQHSVYPCIU-AVPJRLCVSA-N 474.557 4.426 0 1 JIAF C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299882442 PTJAWVCOPWPBCS-ZGOJTZKKSA-N 492.660 4.464 0 1 JIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 299883977 SHMZPWRNOUNQGF-ZQBYOIRZSA-N 482.781 4.400 0 1 JIAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 299884616 UDJNFSGLYJTRHU-LIKDZFNVSA-N 480.605 4.156 0 1 JIAF CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1 473120663 OZCMNHNQHPBBRI-UHFFFAOYSA-N 454.452 4.367 0 1 JIAF CCOC(=O)Cc1ccc2nc(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2c1 586915211 IMEQRLBEIDLQGJ-UUASQNMZSA-N 478.545 4.483 0 1 JIAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587198457 LBJQPQVTDQIRSG-UHFFFAOYSA-N 474.464 4.382 0 1 JIAF C[C@]1(CC(=O)Nc2ccc3nc(O)[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343704 DCXWUGZOIXQYLJ-WIOPSUGQSA-N 461.449 4.260 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@@H](NC(=O)C(F)(F)F)c1ccccc12 587550597 VHMLOXCJBFDRIK-BVZALQNUSA-N 455.388 4.373 0 1 JIAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577321 KBIJWRMKTRVDBN-LNHOJHAFSA-N 469.534 4.432 0 1 JIAF CCOC(=O)c1c(-c2ccccc2I)[nH]c2ccc(S(C)(=O)=O)cc12 587650813 UIDZSWGDORFMBR-UHFFFAOYSA-N 469.300 4.020 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3[nH]c4ccccc4c3N)c(=O)c3ccccc23)c(O)c1 587667899 UMFJFLSYPRYGSC-UHFFFAOYSA-N 467.529 4.367 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2C(=O)CCC2=O)(c2ccccc2Cl)N1 587693070 CKRXHDWBBZKOHD-QKVFXAPYSA-N 465.750 4.168 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(CCC(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587712138 ZPVSSSWXSOFREW-JEOXALJRSA-N 498.311 4.403 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1COC[C@@H]2C[C@@H](NC(=O)OC(C)(C)C)C1 587751674 YQKPUMMMTKAGPA-QIKFZPQUSA-N 469.395 4.267 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@](C)([C@H]1C[C@@H](CC(=O)O)C1(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634820 XCMKWBILILZBIQ-LKLYCGAKSA-N 473.566 4.488 0 1 JIAF COc1cc(OC)cc([C@@]2(c3cnccc3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962971268 HLSNVLRCBGKCBX-RDPSFJRHSA-N 474.891 4.230 0 1 JIAF CN1C(=O)C[C@H]2CN[C@@H](c3cccc(N4CCN(Cc5ccccc5)CC4)c3)c3cccc1c32 963030302 QNWSHZQOUQBEKS-IADCTJSHSA-N 452.602 4.152 0 1 JIAF O=C1c2ccccc2[C@@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2cccc(Br)c21 963222444 GNFHTQYWQDTLLE-ATIYNZHBSA-N 485.337 4.433 0 1 JIAF Cc1cccc2c1[C@](C)(c1cc(F)ccc1S(C)(=O)=O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963855659 SNJZCRADAYJKPQ-CJAUYULYSA-N 491.581 4.438 0 1 JIAF C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCO 1772604271 OIHFRADBCLGBTJ-UHFFFAOYSA-N 498.587 4.350 0 1 JIAF Fc1ccccc1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1 1857563546 PSZWLEINTJQHBE-UHFFFAOYSA-N 456.569 4.205 0 1 JIAF Fc1ccc(Nc2cc3nc(Nc4cc(N5CCNCC5)ccn4)[nH]c3cn2)cc1C(F)(F)F 1857603830 PWQNXIFMVVSENC-UHFFFAOYSA-N 472.450 4.408 0 1 JIAF Cc1cc2c(cc(C(=O)N[C@@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl 1857606900 IUFOKLVYFIFZOB-LBPRGKRZSA-N 483.373 4.143 0 1 JIAF COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1N(C2)C[C@H]3OC(=O)c1ccc2ccccc2c1 1911573047 QFZHWLMFKPHPLT-HYOHABMOSA-N 485.536 4.213 0 1 JIAF O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)n1)c1ccccc1 1911586768 MXIKGRZQLQIJMW-UHFFFAOYSA-N 477.571 4.391 0 1 JIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O 2356341969 BGGYAYMMFYBWEX-VJBWXMMDSA-N 481.655 4.489 0 1 JIAF CCCCC[C@H](C=C[C@@H]1[C@H](O)C[C@H](OC(C)=O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O 2356788341 CCIGRHRMKHXBAQ-HUUMMWPTSA-N 452.588 4.273 0 1 JIAF COc1ccc(-c2cc(=O)c3c(o2)O[C@]2(C)CC[C@]4(O)C(C)(C)[C@@]5(OC)CC[C@@]4(CO5)[C@H]2C3)cc1 2356798909 SZMGCOXTJPRYJI-HLNBIENKSA-N 482.573 4.329 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 770314 SLPRPGZOLSRZOC-SLQPCKNISA-N 473.573 4.093 0 1 JIAF COc1cc(/C=C2\C(=O)N(c3ccccc3)[C@@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC 1861020 OTFPEHVRTOOCSH-UQTDQPHJSA-N 465.527 4.214 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4153911 ZVOCEMUYZRLKQE-QBMXVRPASA-N 488.584 4.296 0 1 JIAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc([S@@](C)=N)c2)n1 13527759 PNJIHJHHPABIHF-XIFFEERXSA-N 493.614 4.117 0 1 JIAF CCOC(=O)n1c2ccccc2c(=O)n1CCCCN1CCN(c2nsc3ccccc23)CC1 13738132 FWRZTTGLYSGBCQ-UHFFFAOYSA-N 479.606 4.020 0 1 JIAF CCOC(=O)N(CC(=O)O)C(=O)c1c(Br)ccc2c(C(F)(F)F)c(OC)ccc12 13823619 IKKZDPFNPMYMAB-UHFFFAOYSA-N 478.217 4.313 0 1 JIAF CC[C@H](c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 13975189 ZIYJFJXAZHKQHG-HSZRJFAPSA-N 492.023 4.448 0 1 JIAF COc1ccc(C)c(O[C@H](CCN2CCC(n3c(=O)n(CC(=O)O)c4ccccc43)CC2)C(C)C)c1 28874830 IARHSJXOPBHUQS-RUZDIDTESA-N 495.620 4.335 0 1 JIAF CCCCCC[P@@](=O)(O)O[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC 29342132 KTOWNQPJNAMSSU-VXKWHMMOSA-N 479.558 4.138 0 1 JIAF O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1c[nH]c(=O)c(Cl)c1 43118577 XTKKCHSZIDZKRF-UHFFFAOYSA-N 478.902 4.232 0 1 JIAF CONC(=O)c1ccc(C)c(Nc2nc(NC[C@H]3CCC[C@H](CN)C3)nc(NC3CCCCC3)n2)c1 62260335 JOQUGDNCAGUKRL-OALUTQOASA-N 496.660 4.136 0 1 JIAF c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3ccc4occc4c3)n2)cn1 73157339 OPZUSPWPWXFPQX-UHFFFAOYSA-N 488.573 4.385 0 1 JIAF CCCCOCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82085921 NHEZLWMOLCRHCG-FQEVSTJZSA-N 485.606 4.041 0 1 JIAF COc1cc(-c2nc(NCC3CCCCC3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143687 GBVONJDKSDVUQZ-UHFFFAOYSA-N 454.571 4.301 0 1 JIAF O=C(c1ccc(F)cc1F)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196262 HLOATURSPUYNAM-UHFFFAOYSA-N 466.410 4.031 0 1 JIAF COc1cc2cc(c1Cl)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H](O)CC(=O)[C@H](OC)/C=C/C=C(\C)C2 95627977 FDXIJEQRVYBNHT-NMOHGNPQSA-N 492.012 4.014 0 1 JIAF in-vitro CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95680817 AXBYAEYBSLHARC-DGUDUIIESA-N 497.611 4.294 0 1 JIAF Cc1[nH]c2c(c1C(=O)N1CCC[C@H]1CN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21 96284764 VWWPJZRYGAVMKS-FCFMXISVSA-N 462.569 4.362 0 1 JIAF C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)CCCCCCC(=O)NO)cc23)c1 114304588 MHUVTLXVRJYDAB-UHFFFAOYSA-N 461.522 4.148 0 1 JIAF CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)C1 137315673 AKRNFKRFCXLYGZ-IHWYPQMZSA-N 457.578 4.494 0 1 JIAF COCCCOC1CCC2(CC1)Cc1ccc(-c3cccc(OC)c3)cc1[C@@]21N=C(N)N(C)O1 141797953 RYYVKIQCTNVSSO-DFTBRHRKSA-N 465.594 4.245 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@H](N1CCCC1)CC2 142904665 ONVRJXXHWCLXHZ-KAYWLYCHSA-N 486.653 4.271 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(=O)O 169695326 WJCPRPGVJVFDMX-GOTSBHOMSA-N 477.538 4.377 0 1 JIAF COc1ccc(CC(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@@H]2C2CCCCC2)cc1 169695826 GHMLGCILUJTECF-LOSJGSFVSA-N 487.556 4.346 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CC(C(=O)N(C)C)C3)no2)cc1C#N 202707274 XSYSBJURQBNRCZ-HSZRJFAPSA-N 471.561 4.070 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 202732847 DUECEVFEHFYWQB-DENIHFKCSA-N 471.450 4.301 0 1 JIAF COc1ccc(/C=C/C(=O)N2CCc3cc4nccc(N5CCN6CCC[C@@H]6C5)c4cc32)cc1 206877294 APTKQQCKEADZNM-MECCDNJOSA-N 454.574 4.130 0 1 JIAF O=C(NCCCNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Cl)c(Cl)c1 217498367 KIDAGDXZUOIHQR-UHFFFAOYSA-N 481.199 4.246 0 1 JIAF C[C@H](c1cccc(C(F)(F)F)c1)c1ncc(-n2ccc(NC(=O)c3cscn3)cc2=O)[nH]1 219792966 KNZCGSFVJLIXLJ-GFCCVEGCSA-N 459.453 4.440 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)c(F)c2)cn1 221909645 BWMXYVHTSYLXNW-PSVSLLHZSA-N 466.851 4.450 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@@H](C)OC(C)=O)CC[C@]32O)C1 255259753 PQTNFMSSDUEONC-CJXQLTIGSA-N 476.610 4.105 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299887691 ZGPNNXYVEDKLAL-AGBXIKQOSA-N 457.574 4.417 0 1 JIAF CC[C@@H]1OCCC[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586914589 WONYABOIIDYPDP-QAPCUYQASA-N 472.528 4.158 0 1 JIAF Cc1c(F)ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 586943460 XKXICEAONNQEMX-UHFFFAOYSA-N 491.180 4.056 0 1 JIAF Cc1ncsc1CCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587028031 MVWHTMAOZBBMSY-UHFFFAOYSA-N 485.552 4.036 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3ccc(Br)nc3[nH]2)[C@H]1c1ccccc1Cl 587062609 YIIMPIFDCJHRBV-SCLBCKFNSA-N 463.763 4.468 0 1 JIAF COC(=O)c1cc2[nH]c(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)nc2cc1OC 587092282 UKLJONNZHJMXFC-UHFFFAOYSA-N 487.475 4.163 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Br)ccnc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587238435 DDZUXDJZWVWFDT-YZIJFISFSA-N 451.365 4.275 0 1 JIAF CN1CCN(c2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc3n2C)CC1 587595057 OHJDAJBTSXWJCD-RPLLCQBOSA-N 469.541 4.339 0 1 JIAF COC(=O)c1noc(C)c1[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587796219 PQFHSJWDFDQVGQ-YTEVENLXSA-N 459.315 4.497 0 1 JIAF CCCOc1ccc([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587797508 VRZDYJJECLPCKL-FATZIPQQSA-N 478.358 4.287 0 1 JIAF CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(NCc2ccccc2Br)c1OCC 587941248 QQEDNQDLXSMROX-UHFFFAOYSA-N 497.386 4.002 0 1 JIAF COc1cccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NC2CCCCC2)c1 618005113 ZMONPLAVDZAIBO-JOCHJYFZSA-N 474.355 4.104 0 1 JIAF Cc1cc(-c2nnc(-c3cc(F)c(O[C@H]4COC[C@H]4O)cc3Cl)s2)cc(NC(C)C)n1 653749309 CHPSZIOBBIFCFX-AEFFLSMTSA-N 464.950 4.327 0 1 JIAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H]([C@H]2CCN(C(=O)OCc3ccccc3)C2)N1 962699238 HVRFCBZQPCJIJD-VHKYSDTDSA-N 466.431 4.143 0 1 JIAF COc1ccc([C@H]2NCCc3c(C)ccnc32)cc1Cn1nc(C)c(I)c1C 963074867 YJJKYZXWNUCEAX-OAQYLSRUSA-N 488.373 4.100 0 1 JIAF Cc1ccnc2c1CCN[C@@H]2c1c(N2CCC(Cc3ccccc3)CC2)nc2ccccn2c1=O 963087037 KVMQLPLWTVOYNP-HHHXNRCGSA-N 465.601 4.092 0 1 JIAF O=c1nc(N2CCN(C(=S)Nc3ccccc3)CC2)sc2ccc(C(F)(F)F)cc12 1772571123 BZXBTAYDRUCFST-UHFFFAOYSA-N 450.511 4.194 0 1 JIAF CCN(CC)Cc1ccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)cc1F 1857544045 MLLHHVGUTGFDHE-UHFFFAOYSA-N 452.555 4.448 0 1 JIAF C[C@H]1OC2(CCN(CCc3ccccc3F)CC2)CN(c2cnccc2C(F)(F)F)C1=O 1857613051 INCPDVXLHDEOLM-MRXNPFEDSA-N 451.464 4.069 0 1 JIAF COc1ccc(C[C@@H](C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(O)nc2)cc1 1857640680 XHTBRQAZFDVYQO-QHCPKHFHSA-N 461.562 4.415 0 1 JIAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2[C@@H](O)C[C@H]2[C@H]3[C@](C)(CC[C@@]21C)[C@@H](O)C[C@@]3(O)C(C)(C)O 2356683632 AWJCJQZBTQTOOQ-IRORVGSDSA-N 492.741 4.276 0 1 JIAF CC=C1CN2[C@H]3C[C@@]45c6ccccc6N[C@@H]4[C@H]2C[C@H]1[C@H]3[C@@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1 2356782008 CKVGOUASLXKGHJ-DMJNYDPOSA-N 488.584 4.022 0 1 JIAF CCCSC1(SCCC)C(Br)=CC(O)(CC(N)=O)C=C1Br 2356797657 OGQDSPJOGGVGAD-UHFFFAOYSA-N 459.269 4.147 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC 767647 KXYUFGXBWLKPLI-UPVQGACJSA-N 478.520 4.302 0 1 JIAF COc1ccc(CNC(=O)c2cccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@]4(C)C3=O)c2)cc1 2110897 VHHXGMDUHZKDMU-GDLZYMKVSA-N 494.551 4.347 0 1 JIAF biogenic CCCCOc1cccc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2nnc(C)s2)c1 2161427 HWYZMJIXAKCHEE-MOPGFXCFSA-N 453.520 4.083 0 1 JIAF CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)F)o4)c(C(C)C)c23)c(F)cc1F 13645332 JLXBHBVYBGZIEY-UHFFFAOYSA-N 497.384 4.235 0 1 JIAF CN1CCCN(CCCCN2CCCN(C)[C@@H](c3ccccc3)CC2=O)C(=O)C[C@@H]1c1ccccc1 14440626 LNCIXDIFZNXBDP-VSGBNLITSA-N 490.692 4.358 0 1 JIAF biogenic NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2ccc(OP(=O)(O)O)cc2)C1=O 28820339 RCGKFHJQSVTODS-QHCPKHFHSA-N 493.500 4.040 0 1 JIAF COc1cc(C(=O)c2c(N)sc3c2CCN(C(=O)Nc2ccccc2)C3)cc(OC)c1OC 40974559 BKSIFVZZMZXHPM-UHFFFAOYSA-N 467.547 4.177 0 1 JIAF C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 64373511 PYYCTSSONOEHSO-GORAVFDGSA-N 460.655 4.476 0 1 JIAF CCCCOCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(CC)n1 82071861 CKWSVROFTCUTTG-IBGZPJMESA-N 450.626 4.097 0 1 JIAF CN(C)CCCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074548 XXXKJLFPLBYYOP-JOCHJYFZSA-N 481.618 4.010 0 1 JIAF O=C(NCCc1ccccc1F)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197785 GPOTZOLTSHZSRZ-VWNXMTODSA-N 464.537 4.010 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 82213319 OEKJEDIUQZVCJJ-ALMCUBEOSA-N 492.660 4.156 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)CC31CCN(C(=O)NC(C)C)CC1 95867494 FTOODGFNVAJILU-DEOSSOPVSA-N 476.621 4.177 0 1 JIAF COc1ccc(C(=O)CNN2C(=O)/C(=C/c3ccc(F)cc3F)N=C2c2ccc(F)cc2)cc1 103207095 HJKJAFIYYIAPAQ-UUYOSTAYSA-N 465.431 4.130 0 1 JIAF COc1ccnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c12 113514922 GVTHJUGFVUSNNB-UHFFFAOYSA-N 479.411 4.160 0 1 JIAF CCc1ccc([C@@H]2C[C@@H](NS(=O)(=O)Cc3ccccc3)CN(C(=O)C3CCCC3)C2)cc1 113934434 FXQUNZUYTVVFIN-JWQCQUIFSA-N 454.636 4.243 0 1 JIAF CN(C)C[C@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CCO1 145552969 DIVUFHHHVMJPLZ-VXKWHMMOSA-N 479.602 4.404 0 1 JIAF O=C(C[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1cccc(Cl)c1 169295129 UQVOPKWUIIYHLT-NRRFMEMISA-N 454.954 4.103 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5cc6ccccc6n5)C4)cc23)ccn1 200838816 IBOBUOSOXNUHIM-SKCUWOTOSA-N 480.572 4.387 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 205745020 CZCJRJMKFMFGOG-WQTXXOFMSA-N 486.494 4.126 0 1 JIAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(CCC(=O)O)cn12 206202812 PMEIZRTWPXMYNR-UHFFFAOYSA-N 481.459 4.475 0 1 JIAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(F)c4)c3cn2)C1 219771220 UINTWUITMWTJPF-MRXNPFEDSA-N 493.518 4.093 0 1 JIAF CC[C@@H]1C[C@@H](N)CC[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)O1 221381370 LSDYXXXNGXKTAV-HWWQOWPSSA-N 476.553 4.004 0 1 JIAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccc(F)c(F)c3)n1)CCN2 222334707 ZXELVCHPVIEKLU-UHFFFAOYSA-N 454.481 4.055 0 1 JIAF C[C@H](C(=O)NCCCNCCCCN)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253637091 YWDODCQRCJWECN-UUSOMOAKSA-N 473.746 4.397 0 1 JIAF NC(=O)[C@H](N[C@@H]1CC[C@H](c2ccccc2)C1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 254120895 UEOZYVWQNNCYMF-GNCKKJNFSA-N 485.550 4.136 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 299875055 CKHJJTBCXOHINQ-QZWSABBWSA-N 468.638 4.334 0 1 JIAF CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21 473150564 MLGZKVPTJOZDIX-RRPNLBNLSA-N 471.601 4.084 0 1 JIAF COc1cc(Cn2c(=N)[nH]c3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(C(C)C)nc1 473159201 QGYZTXJGBDCZHX-UHFFFAOYSA-N 483.576 4.399 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H](C)Sc5nc(N)cc(O)n5)[nH]c4c3)o2)cc1 586960281 AREWOOVJUGRGRV-LLVKDONJSA-N 461.507 4.220 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ncc(Br)cc4F)[nH]c3c2)cc1 587157400 KQVYXBYVIAFDAZ-UHFFFAOYSA-N 477.315 4.336 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc(Cl)nc5F)[nH]c4c3)cc2)CC1 587178135 REKHXXIDYJPIFK-UHFFFAOYSA-N 492.986 4.460 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344228 LSUWRZSHGVRBCY-AGJHTDJMSA-N 475.516 4.324 0 1 JIAF C=CN1CC[C@@H]([C@@]2(c3cc(OC)cc(OC)c3)CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587476007 SEHCWENURZZXHA-RLWLMLJZSA-N 451.519 4.215 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)O)c(Br)c2)N1 587675254 ADPJWZJDQQFVGN-YYSFKGJASA-N 473.136 4.438 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587760194 JNFMKVBELCEMTD-WOCZXZPTSA-N 454.384 4.014 0 1 JIAF C[C@H](CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)CC(=O)O 587963045 NEXFBQVLVDOCIS-GFCCVEGCSA-N 455.458 4.426 0 1 JIAF Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2C[C@H]3C[C@@H](CN(Cc4ccc(Cl)cc4)C3)C2)cc1 653796618 MKPRCENEENFHGN-LSQMVHIFSA-N 466.025 4.120 0 1 JIAF COc1ccc([C@@H]2C[C@@]3(CC(=O)[C@@H]2n2cncn2)c2cc(OC)ccc2CCN3C(C)C)cc1 962095604 ZGAFLNHWNVYKBR-HUROMRQRSA-N 460.578 4.145 0 1 JIAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962564488 HBRRWQBZGUDDTM-CPJLOUKISA-N 478.545 4.034 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(N1)C(Br)=COc1ccccc12 962705215 VDSQLRAYPXHBLH-KBXCAEBGSA-N 458.205 4.316 0 1 JIAF Cc1c2c(nn1C)[C@@](c1ccc(Cl)cc1)(c1ccc(Br)cc1)N[C@H](C(=O)O)C2 962713025 OXMVMHNPAXFWBW-RXVVDRJESA-N 460.759 4.035 0 1 JIAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]34CCC4(C)C)c(O)c2C(=O)O1 962938959 XXEHYZFWEPIICH-JSZXYRLMSA-N 483.948 4.314 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(CCCN(C(=O)OCc3ccccc3)CC2)N1 962977419 PODBWHFLIUJAMX-FDDCHVKYSA-N 464.896 4.235 0 1 JIAF CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2[C@@H]2NCCc3c(C(=O)O)cccc32)CC1 963130523 JIZCYJDARQYZSI-JOCHJYFZSA-N 471.985 4.330 0 1 JIAF Cc1c([C@@]2(c3ccc(Cl)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)oc2ccccc12 963221368 XOODCELMLLWTHN-NOMHHCBYSA-N 486.959 4.168 0 1 JIAF CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2cnccn2)ccc1Oc1ccc(F)cc1F 1772602021 UMFAKGTZGPUMJQ-UHFFFAOYSA-N 492.482 4.493 0 1 JIAF Cc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Oc2ccccc23)cc1 1772616654 DJZJHSSWDQBDGS-LFKDDQTCSA-N 454.551 4.172 0 1 JIAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764876 IRMKVHOSEAQYJT-NFBKMPQASA-N 454.542 4.385 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCc1ccc(F)cc1 769547 SHQOQYSWTGKWHP-AZGAKELHSA-N 461.537 4.351 0 1 JIAF O=C1CCCN1CCCN[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 2489570 HQZIRBHOECSDOV-HSZRJFAPSA-N 453.627 4.441 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3cccc4ccccc34)=NO2)cc1 13489884 POCYFVQCSDCTGD-DEOSSOPVSA-N 471.538 4.286 0 1 JIAF CCC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 27759015 HNHMOAQGJVBTST-VXKWHMMOSA-N 462.999 4.412 0 1 JIAF O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1 28711327 JTJUCUMXKUPFBQ-OAQYLSRUSA-N 499.442 4.358 0 1 JIAF CO[C@H]1[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(C)(C)C)cc2)CC[C@@]1(C)CCS(C)(=O)=O 29487225 UYSDOEUDTXMVPZ-KNKUVARMSA-N 493.670 4.017 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4nccs4)cc3)CC2)c2ccccc21 33972421 CYTJNXWZAKEWHF-UHFFFAOYSA-N 468.604 4.155 0 1 JIAF O=C(Nc1cccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)c1)C1CC1 36338407 OYPWCLNPRFBHLF-GMAHTHKFSA-N 480.572 4.344 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)Cc4cc5ccccc5s4)CC3)c2c1 45228538 XDUBUBPRCDICOC-VWLOTQADSA-N 475.614 4.315 0 1 JIAF CC[C@H]1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1 66262564 PXEURUZEVKVPGJ-NRFANRHFSA-N 463.603 4.152 0 1 JIAF CCCOC(=O)C[C@H]1C(C(=O)OCCC)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 72114727 AFLHGNKSBLYMCT-OAQYLSRUSA-N 469.534 4.314 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95690226 WREZSNUYDZQHHD-GOHWNWGWSA-N 479.621 4.155 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95873433 WHMKUWVXPXONRZ-OZNIXHKMSA-N 476.642 4.108 0 1 JIAF CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC(C)(C)C)c2ncnn12 96178221 HPELCQDXXOFENA-UHFFFAOYSA-N 498.587 4.491 0 1 JIAF CC(C)(C)CCNC(=O)c1coc([C@H]2[C@@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 100757453 XXPKZGJSABLLHH-XHRGMSINSA-N 454.567 4.362 0 1 JIAF CCn1nc(C(F)(F)F)cc1C(=O)Nc1cccc([C@@H](C)Nc2ncnc3c(C(N)=O)cccc23)c1 114348643 KXICNNJQUUCJQT-CYBMUJFWSA-N 497.481 4.389 0 1 JIAF CC(C)(C)NC(=O)[C@H]1c2ccc(NS(C)(=O)=O)cc2C(=O)N1Cc1ccccc1-c1ccccc1 143460433 HCECWVJFGDUUDI-XMMPIXPASA-N 491.613 4.337 0 1 JIAF COc1cc(-c2cn([C@H]3CCc4ccccc4N(CC(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 147421462 SJBGKCDSJWOJOX-QFIPXVFZSA-N 478.503 4.233 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3Cl)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216888933 SJJHIPRGZMIDEA-IOASZLSFSA-N 467.929 4.105 0 1 JIAF O=C(Cn1c2c(c(-c3cc(Cl)ccc3Cl)cc1=O)C(=O)CC2)Nc1ccc(C(=O)O)cc1 221120592 FZEIVJNFDJHITK-UHFFFAOYSA-N 471.296 4.288 0 1 JIAF CC(C)Oc1cc2c(-c3cc(N4CCn5nc(C(F)(F)F)nc5[C@@H]4C)ncn3)n[nH]c2cc1F 225565754 DQPCVFLXNDXKLX-NSHDSACASA-N 476.438 4.138 0 1 JIAF CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2 253713755 WUACSCWYLJHDBV-HNNHSTSXSA-N 486.609 4.258 0 1 JIAF CCc1cc2nc(O)c3cnn(C4CCC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)CC1 261120534 JLCVKQHIFSBODF-UHFFFAOYSA-N 475.515 4.288 0 1 JIAF CC[C@H]1OCCC[C@H]1c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586910226 HJUNYVQYEJSSDF-RCZVLFRGSA-N 461.610 4.235 0 1 JIAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cccc(I)c2[nH]1 586974953 ZANLWTHZINSLHM-INIZCTEOSA-N 451.333 4.278 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587599076 ZEYKLENKOLBNKJ-GSPPDTAYSA-N 483.517 4.055 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CNc3ccccc3OC)c(=O)c3ccccc23)c(O)c1 587666825 FSJCSCSLRGZYPA-UHFFFAOYSA-N 472.545 4.376 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587765480 CNCFTIJZWLPPMX-KFSOKAEPSA-N 472.402 4.424 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)c1cccc(O)c1C(=O)c1c(O)cccc12 587826378 AKMTUSLHHAUACL-NSHDSACASA-N 454.295 4.370 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(CO)cc12 587828089 RNRGAFRTJJKIMR-OZAJXLCCSA-N 452.323 4.451 0 1 JIAF COc1ccc(C[C@@H](C[C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)NC(=O)OC(C)(C)C)cc1 962901819 UACUEPJOTLHLHK-WMQCIHAUSA-N 458.530 4.000 0 1 JIAF CC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962959154 RWQAXUNSZQRTPT-HYBUGGRVSA-N 498.542 4.125 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(CCOc3c(Br)cc(Cl)cc32)N1 963228245 OEEPYYUUSOMSDT-RXVVDRJESA-N 459.727 4.276 0 1 JIAF COc1cc(C(=O)N2CC(C)(C)OC[C@H]2CO)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772589815 UZFYJBNAWVIPQP-MJGOQNOKSA-N 491.947 4.224 0 1 JIAF O=C(Cn1nnc(-c2ccccc2)n1)Nc1cc(C2(C(F)(F)F)CC2)nn1C1CCCCC1 1857545512 MZIANRZOAFKISZ-UHFFFAOYSA-N 459.476 4.274 0 1 JIAF Cc1nc(/C(=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)c2ccccc2)[nH]c1C 1857750483 SUZJBXAIJDQXPO-ZBPGLEGESA-N 478.552 4.401 0 1 JIAF CC(=O)OC[C@@H]1c2c(C)c(Br)c(C)n2[B-](F)(F)[N+]2=C(C)C(Br)=C(C)[C@H]12 1857764136 XAVHZKZWOPXYBQ-SWLSCSKDSA-N 479.956 4.275 0 1 JIAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356301093 VFAANDPJNGONEO-GVAUOCQISA-N 452.643 4.052 0 1 JIAF CO[C@@H]1O[C@](C)([C@@H]2CC(C)=C(C)C(=O)O2)[C@@H]2C[C@H](O)[C@@H]3[C@@H]4C[C@@H]5OC(=O)CC=CC5=C(C)[C@H]4CC[C@@]132 2356411266 KGUBTBAVJZEEQQ-ZBTIOBTNSA-N 498.616 4.001 0 1 JIAF C[C@@H]1C[C@H](C)[C@H](O)C(CN)=CC=CC[C@H]([C@@H]2CCC[C@@H]2C(=O)O)OC(=O)C[C@H](O)[C@@H](C)C[C@H](C)C1 2356687969 HSRFFKHGZLNWNZ-NOIBOHHTSA-N 493.685 4.071 0 1 JIAF CC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 770689 YYSPJYJRMSRMNE-HOYKHHGWSA-N 469.601 4.199 0 1 JIAF NC(=O)NCCc1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1 1486261 KZCLJYBSSRHRSC-AATRIKPKSA-N 461.305 4.036 0 1 JIAF CCNC(=O)Cc1c(C)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12 13494044 JFCYLQAVLQRDDW-UHFFFAOYSA-N 458.349 4.452 0 1 JIAF CC[C@H](C)[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 21936570 RNOXBGXBIPYFMR-GXZWQRSESA-N 478.574 4.223 0 1 JIAF CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2)s1 29245991 MVKNZYAQWZIGTD-QPLCGJKRSA-N 467.558 4.144 0 1 JIAF CCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O 29461899 OKGFFIQFMRJYDD-QFIPXVFZSA-N 468.594 4.171 0 1 JIAF Cc1ccc(-c2cc(CN(Cc3cccc(Br)c3)[C@H](CCCCN)C(N)=O)no2)cc1 29557418 DOXWBXDNJLZUBI-JOCHJYFZSA-N 485.426 4.398 0 1 JIAF CNC(=O)CCc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)n[nH]3)n2)cc1 35952417 UXQHKXYWTNXEPY-UHFFFAOYSA-N 456.348 4.005 0 1 JIAF CN(C)C1CCN(Cc2cc3nc(-c4c[nH]c5ccccc45)nc(N4CCOCC4)c3s2)CC1 68247937 LZXPJBHMELHIAH-UHFFFAOYSA-N 476.650 4.202 0 1 JIAF NC(=O)c1ccc(-c2nc(-c3nc(Br)cs3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1 73297009 KPHSERJRYUBQDL-UHFFFAOYSA-N 469.320 4.457 0 1 JIAF COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N(CC(C)C)CC(C)C)n2)cc1 82066959 BSEQSHYWHFVJIF-UHFFFAOYSA-N 470.618 4.215 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82144404 RIPMQKIDJWVVRE-UHFFFAOYSA-N 462.550 4.090 0 1 JIAF CC(=O)NCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccc(-c3ccccc3)cc2)n1 82159358 RSQYKPHGGGUTLJ-WOJBJXKFSA-N 471.605 4.477 0 1 JIAF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C(Cl)=C/c1ccccc1 84602268 CEKHKHUEAISXDF-WIHAEEFESA-N 476.997 4.332 0 1 JIAF Cc1c(CCO)sc[n+]1CCCCc1ccc(CCCC[n+]2csc(CCO)c2C)s1 95593201 ZBEQJNLIKMEDLZ-UHFFFAOYSA-N 480.765 4.178 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(CC2CCCC2)CC1 95666700 VCUNJZVXPHLPCD-DEOSSOPVSA-N 482.669 4.178 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CC2CCCC2)C[C@@H]1C 95679530 GSMVHQKEPKMZGP-OSWQYVSFSA-N 471.642 4.031 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(-c3ccccc3)cc2C1=O 95714878 DASFEMRUKZAWRC-RNHFSVANSA-N 479.621 4.007 0 1 JIAF O=C(O)[C@H]1N[C@H](C2CCCCC2)[C@@]2(C(=O)Nc3ccc(CCC4CCCCC4)cc32)[C@@H]1C(=O)O 95783410 DBMURDOZYCFXNR-TZKYFUQOSA-N 468.594 4.096 0 1 JIAF CCCS(=O)(=O)Nc1cc(F)cc(-c2[nH]c(C3CC3)nc2-c2ccnc(NC)n2)c1Cl 96174588 NTVVSBYQCPBGLK-UHFFFAOYSA-N 464.954 4.397 0 1 JIAF COc1cccc(-c2cc(-c3ccc([C@@H]4NC(=O)c5ccccc5N4)cc3)nc(N)n2)c1OC 96909911 VXZCLCLFFMRTRG-DEOSSOPVSA-N 453.502 4.264 0 1 JIAF Cn1cc(S(=O)(=O)[C@H]2CC[C@@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1 101232278 SLAWODYHZHIDLN-OQIWPSSASA-N 485.437 4.055 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 104550912 GZLNHHRFLHMNJK-GIRHEKPGSA-N 486.653 4.291 0 1 JIAF CNC(=O)c1ccc2nc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccc(F)cc4)C3=O)[nH]c2c1 205338698 VTINXWXVGLMVAO-CHAGWJKLSA-N 486.503 4.240 0 1 JIAF N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1 261123412 JVWTZUKPDMRNDC-XYWHTSSQSA-N 487.560 4.266 0 1 JIAF CCOc1ccccc1NC(=O)c1c(NCCO)cc(-c2ccc(Br)cc2)oc1=O 473157132 UCYVJQOMHQENNA-UHFFFAOYSA-N 473.323 4.125 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586938481 WBZMZSBZAQVTAF-ZDUSSCGKSA-N 469.535 4.274 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(I)cc4[nH]3)CC2)cc1 586954314 AWHCHWACPAHHPA-UHFFFAOYSA-N 481.359 4.044 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(I)cnc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239264 IWXLBIVUJONTNA-VQZRKKFQSA-N 498.365 4.118 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N(C)C)[nH]c3cccc(I)c13)O2 587387954 XMYVAJIZLWEDRH-INIZCTEOSA-N 461.303 4.436 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(C[C@@H](NC(C)=O)C(=O)O)cc1)CC2=O 587471378 RGZAFUMRCDEBSY-FUFSCUOVSA-N 487.552 4.386 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587571550 LWUIJMQZYJUQHO-LOPJFHTNSA-N 455.507 4.042 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587596191 VEQACXVUESPYMU-WIOPSUGQSA-N 450.443 4.131 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc2O1 587678858 DIPHAIBJMUCDQE-FEPWDSCHSA-N 499.174 4.453 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)OC(C)(C)C)(C2CCOCC2)N1 587755170 NFRQJPZHHGXWOU-LRTDBIEQSA-N 457.384 4.269 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587758725 DKAPGTREGLKDJZ-TVVUZDRGSA-N 475.402 4.403 0 1 JIAF CCN(CC)CCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769061 MPGOWZVRNHFPMX-IQMFZBJNSA-N 460.391 4.054 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cc(OC)cc(OC)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587769725 PISQNLDOCFSMGB-LTJBIVKBSA-N 489.385 4.375 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587807495 XIIZXLKTDHFCCL-JCQPUDPBSA-N 473.342 4.370 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(CO)ccc12 587828602 UFDZFJNGZIJIJB-OZAJXLCCSA-N 452.323 4.451 0 1 JIAF CCOC(=O)[C@]1(c2c(C)c(C)cc(C)c2C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979327 SGNYLSXBYFRJMC-GAJHUEQPSA-N 451.897 4.257 0 1 JIAF C[C@H]1C[N@@]1P1([N@]2C[C@@H]2C)=NP([N@]2C[C@@H]2C)([N@]2C[C@@H]2C)=N[P@@]([N@]2C[C@@H]2C)([N@@]2C[C@H]2C)=N1 1857624181 NGZPBOGBIKWFQY-JYPJITKZSA-N 471.471 4.063 0 1 JIAF COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)cc1 2356301967 IYXZFQDWGWNTKQ-RBBKRZOGSA-N 491.554 4.137 0 1 JIAF CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356421349 GZMYDRXMKKTTGL-LWCKCDMJSA-N 490.725 4.437 0 1 JIAF CC=C[C@@H]1C=C[C@@H]2[C@@H]3C[C@H](C)CC[C@@H]3[C@@H]3Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@H]1[C@@H]23 2356755024 BDMMASMTKZZIAT-SYAQDKIOSA-N 461.602 4.061 0 1 JIAF Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)NC3CCCCCC3)sc2n1 2911897 UUKJLDSEUQEXAV-UHFFFAOYSA-N 464.639 4.482 0 1 JIAF COc1cc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cc(C(=O)N(C)C)c1 13474038 CEEZQPBILSGNKK-UHFFFAOYSA-N 456.449 4.247 0 1 JIAF C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@@H](N)c1ccccc1)C(=O)O 13558521 NCJYNTULOJIUPY-NTUVXCKYSA-N 480.501 4.030 0 1 JIAF COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc4c(c3)CCC4)C1)CC2 13558961 NTSNRUBLUKAOBI-HSZRJFAPSA-N 464.606 4.124 0 1 JIAF Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N4CCC[C@H]4C(=O)O)CCCC3)cc2)c1 28220972 QRVKSBXFGAFURA-QHCPKHFHSA-N 464.562 4.252 0 1 JIAF O=C(CCN1CCCCC1)Nc1ccc(Nc2nccc(NC[C@@H](O)c3ccccc3)n2)cc1 45211178 VIONTDYDQRRZBY-HSZRJFAPSA-N 460.582 4.180 0 1 JIAF CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3c[nH]cn3)CC2)cc1 45320433 OLAMPAYCRHDOSE-UHFFFAOYSA-N 461.610 4.443 0 1 JIAF COc1cc2c(cc1S(=O)(=O)c1ccc(NC(=O)Nc3ccc(F)cc3)cc1)CCN(C)CC2 45339303 MCPNRSWOWVLWBI-UHFFFAOYSA-N 483.565 4.342 0 1 JIAF C[C@@H](Cc1ccccn1)N1C(=O)c2ccccc2[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 68196724 UUCPNZGXIVELPR-AOMKIAJQSA-N 469.463 4.425 0 1 JIAF C[C@@H](CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1 73197311 ZLXIUIBLWYKVOG-UUOWRZLLSA-N 477.630 4.054 0 1 JIAF C[C@@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(CC3CCCCC3)c(=O)n21 82211811 RTVBVTLKTFHLGK-CQSZACIVSA-N 452.477 4.088 0 1 JIAF CC(C)[C@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1)C(=O)O 84706880 NQHBBGGJAGWQJI-INIZCTEOSA-N 491.426 4.238 0 1 JIAF O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(N2Cc3ccccc3C2)c1 84713463 STWIBIUJSSFCCO-JCTFQTSCSA-N 494.657 4.255 0 1 JIAF CCOc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3c4ccccc4nc-3c2O)cc1 100705644 WZGVVIUMPJYRDY-SFHVURJKSA-N 478.574 4.017 0 1 JIAF CC[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O 100892597 MNZKKAABVMTCFU-PKTZIBPZSA-N 462.590 4.478 0 1 JIAF O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1nc2ccc(F)cc2s1 103197422 CZTPLTVNZSRQHR-UHFFFAOYSA-N 454.464 4.323 0 1 JIAF O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 103252775 IOMJPRIMVDNEHH-HDICACEKSA-N 475.574 4.298 0 1 JIAF CSCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 104634689 LISDQMMCBRSICA-DHIUTWEWSA-N 493.629 4.319 0 1 JIAF Cn1cc(C(=O)c2cncc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)c2cncnc21 169707850 WBJXKIRVULDWBL-UHFFFAOYSA-N 456.384 4.137 0 1 JIAF CCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 169709724 FDUIOJYDWHKRIT-QFBILLFUSA-N 462.516 4.311 0 1 JIAF CC(C)(Nc1ccc(F)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1 202050171 SFFYJMOAIFNGCJ-UHFFFAOYSA-N 480.447 4.259 0 1 JIAF CC(C)c1cc(CNc2nc(Nc3cc(C(C)C)[nH]n3)cc(O[C@H]3CCCN(C)C3)n2)on1 203007313 QKGRJELBSIORAM-INIZCTEOSA-N 454.579 4.263 0 1 JIAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 218791218 XMEZBFFOCRGWIY-SGLJDDLJSA-N 496.673 4.289 0 1 JIAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4cccc(OC(F)(F)F)c4)nc3n2)C1)N1CCCC1 221405717 SBADWZHKYNPSRR-MRXNPFEDSA-N 459.472 4.362 0 1 JIAF CC(C)c1ncc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@@H](C(F)(F)F)C4)ccc23)s1 221609378 OWSVIQULFOYNES-LJQANCHMSA-N 464.513 4.344 0 1 JIAF CC(=O)Nc1nnc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)s1 223643581 TXPKPKQJLJKOBB-UHFFFAOYSA-N 485.610 4.168 0 1 JIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCCCCCc2ccccc2)C[C@@H]3[C@H]1C5 253681950 AMDHKNZJPUJWMI-GUZBCREASA-N 477.645 4.204 0 1 JIAF O=C(c1cccc(F)c1-c1ncccn1)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261109285 HUKWIAXQBOHZIX-XWIAVFTESA-N 458.415 4.379 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)cc1)(C1CCN(C(=O)C(F)(F)F)CC1)O2 587381691 JQQFJKJAHKWQKO-QFIPXVFZSA-N 450.432 4.378 0 1 JIAF O=C(CN1CCC([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1)OCc1ccccc1 587582922 PFMBZQQVBMEYJX-LBNVMWSVSA-N 473.525 4.178 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587758210 CDEHJZXXWHPRMM-IGCHPXFFSA-N 461.375 4.013 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587761954 ROTOLQXLKWUREE-BGUDKVOASA-N 485.394 4.138 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cc(OC)cc(OC)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587768214 LQEXCTLYCWOUHP-BSTGMLCMSA-N 489.385 4.375 0 1 JIAF CCOC(=O)c1ccc(N2CC[C@H](Nc3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653816980 LIAJZQWFOCZRGE-NRFANRHFSA-N 453.546 4.483 0 1 JIAF COc1cccc(C2=C[C@H](c3ccc(Br)cc3)N(c3ccc(S(N)(=O)=O)cc3)N2)c1 957914702 TUAPTIUSUMNATF-JOCHJYFZSA-N 486.391 4.212 0 1 JIAF COc1ccccc1[C@@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962637446 LXHWBIPLEDPOOT-FNJBUYFMSA-N 493.478 4.327 0 1 JIAF COc1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OC(=O)c1ccco1 962646050 SNBVGFLYFASCCA-KCWPFWIISA-N 472.497 4.244 0 1 JIAF CC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12c1ccsc1CCN2Cc1ccco1 962707887 PGDPPSRPQQQXQY-HOYKHHGWSA-N 460.596 4.415 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(C(=O)C2CC2)CC1 1772653511 UXMTZYPJMHGAHV-UHFFFAOYSA-N 470.451 4.135 0 1 JIAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc(-c4ccccc4)cs3)CC2)N1 1857535475 UKLSCFWNVSOLHJ-FQEVSTJZSA-N 463.485 4.009 0 1 JIAF O=C(C=Cc1ccc2c(c1)OCO2)Nc1cccc(C(=O)NC[C@H]2CCCN3CCCC[C@H]23)c1 2356657086 UQLAFBTWOXWWKY-FYYLOGMGSA-N 461.562 4.062 0 1 JIAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@@H]2[C@@H]1O 2356809425 AQPXJZARXAFQDR-PWHASAMDSA-N 458.618 4.442 0 1 JIAF CCN(CC)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2ccc(=O)oc12 13661498 JXWIWLZGQNPZAO-GOSISDBHSA-N 499.560 4.226 0 3 JIAF COc1cccc(OC)c1OCCN1CCC(C(=O)N[C@@H](c2ccccc2)c2ncccc2C)CC1 61907817 OBGBCEFEESFOKT-MHZLTWQESA-N 489.616 4.404 0 3 JIAF COC(=O)[C@@]12C[C@@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2 95567362 UWYRADFBQFSUDF-PIIWDFAUSA-N 496.604 4.030 0 3 JIAF COc1ccc(C2=Nc3ccccc3NC(=O)[C@H]2N(CCc2cc(OC)cc(OC)c2)C(C)=O)cc1 103056731 GDYHOPKXISTIHW-MHZLTWQESA-N 487.556 4.245 0 3 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1F 790337 XWEYWSUIKZDVSP-UKILVPOCSA-N 482.596 4.260 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC 4049571 ORQUMSJOMQRZAJ-ISKFKSNPSA-N 478.520 4.302 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4207745 LZCJNPRAGCQTJL-RBBKRZOGSA-N 478.351 4.353 0 1 JIAF COc1cc(Br)c(C[C@H]2C3=C(CCN2C(=O)C2CCC2)CC2(CC3)OCCO2)cc1O 6040605 YFEYKEOWPPPBJW-FQEVSTJZSA-N 492.410 4.330 0 1 JIAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1cccc(C(=N)N)c1 13442382 YMECJEKTWCOEOU-FYJGNVAPSA-N 486.956 4.278 0 1 JIAF Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3ccnc(NCCO)n3)sc2c1 13536619 WYDMGNFMOQZNLM-UHFFFAOYSA-N 454.943 4.448 0 1 JIAF Cc1noc(NS(=O)(=O)c2cccc(OCC(=O)O)c2-c2ccc(CC(C)C)cc2)c1C 13782462 UUGOVEOBUJMHLD-UHFFFAOYSA-N 458.536 4.421 0 1 JIAF CCCc1nc(C(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13833907 VDRAEBDTPFEPFP-UHFFFAOYSA-N 456.428 4.448 0 1 JIAF O=C1CSc2ccc(C(=O)N[C@@H]3CCc4nn(-c5ccnc6cc(Cl)ccc56)cc4C3)cc2N1 28817391 GHIYDJVXSNSHLI-QGZVFWFLSA-N 489.988 4.405 0 1 JIAF Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2ccc(NC3CCN(Cc4ccccc4)CC3)cc21 34950146 GSXPCDRGOLRUFM-UHFFFAOYSA-N 474.992 4.419 0 1 JIAF CO[C@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 40411818 UHCVHJHATKRASV-CLJLJLNGSA-N 460.461 4.088 0 1 JIAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](COCC(=O)NC)c1ccccc1 40766653 VYMLRIABXQHHAB-GOSISDBHSA-N 478.433 4.329 0 1 JIAF Cn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(Nc2cc3c(cc2Cl)C(=O)NC3=O)c1 73164147 SZTZVLFQNRQRKS-UHFFFAOYSA-N 451.914 4.251 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198370 WVQMCENUQCJTOL-REGLJPTFSA-N 458.643 4.133 0 1 JIAF Cc1cc(F)ccc1NC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C(C)C)on2)cc1 84708075 FQTXNRBZGNGFGI-FQEVSTJZSA-N 454.458 4.272 0 1 JIAF COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC 95585361 PHCCFIGNVNPMML-DNQXCXABSA-N 454.611 4.039 0 1 JIAF Cn1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c2ccccc21 95590339 LXALBFMSGRRRDO-AHKZPQOWSA-N 455.602 4.405 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H](CO)N3)c1 95602325 MBZMHWVETCROEO-RZPHLTDDSA-N 468.550 4.040 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@H](C)CO2 95687082 MUZSUMAYYRPTFF-LZCXECNNSA-N 481.637 4.084 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)cc1 95874020 CQKYAAARFUOYLE-TWLDFKIOSA-N 470.613 4.356 0 1 JIAF COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(-n3cccn3)nc2)c2ccccc12 103245360 LCBWGNVXKRCQQH-ZEQRLZLVSA-N 456.546 4.053 0 1 JIAF C[C@H](C(=O)NCCCNCCCCN)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118932578 YWDODCQRCJWECN-MSZUPSMGSA-N 473.746 4.397 0 1 JIAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 169687252 AJCSMKLQIMMORL-OALUTQOASA-N 453.292 4.210 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)no1 169695762 OKGLRRWUCOZLDR-OALUTQOASA-N 487.434 4.442 0 1 JIAF COCCN[C@H]1CC[C@H](Nc2cc(-c3cncc(N(C)CC4CCOCC4)n3)c(Cl)cn2)CC1 169703817 RGKFLIJUPNFNSK-BGYRXZFFSA-N 489.064 4.014 0 1 JIAF C[C@H](Nc1nc(N2C(=O)OC[C@@H]2[C@@H](C)O)cc(C(F)(F)F)n1)c1nc(-c2ccc(Cl)cc2)no1 221671848 QFFYIIBUJFALQY-OPQQBVKSSA-N 498.849 4.078 0 1 JIAF C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3cccc(Cl)c3)c2)n1 299839700 SMLYYDNERLBKFA-INIZCTEOSA-N 477.956 4.343 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@H]3C(=O)NCCC#N)ccc2c1 299881733 ONJBVPXHTDXEQF-BAURHKQJSA-N 485.584 4.168 0 1 JIAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@@H]3[C@@H](O)[C@]21C 504294475 XJBYWFYXIAOOJI-BMZOPDSISA-N 479.448 4.400 0 1 JIAF biogenic COc1cc2nc(-c3ccc(OC)c(S(=O)(=O)Nc4ccc(Br)cc4)c3)[nH]c2cn1 586949002 WXBKBVGEDKJRKW-UHFFFAOYSA-N 489.351 4.205 0 1 JIAF CCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334595 JUELXBBJGUZXIW-AMZDPNTKSA-N 469.509 4.031 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342150 ZIFOGMZDAZDEGW-KNOQFWTLSA-N 471.481 4.113 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538834 CBTUBHKFEUDEAR-JTSKRJEESA-N 452.260 4.272 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@H](NC(=O)C(F)(F)F)c1ccccc12 587550596 VHMLOXCJBFDRIK-BTCOZLQPSA-N 455.388 4.373 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598571 YDYJEHJKMZWWTN-HOFKKMOUSA-N 476.481 4.169 0 1 JIAF COC(=O)/C(Br)=C(/Br)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587671034 OBLOOPVQJLBWKC-NCWZIQHMSA-N 485.973 4.338 0 1 JIAF COc1cc(Br)c2c(c1)NC(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587678222 CBKXCWKDACXTAQ-CVJBHZAOSA-N 470.136 4.089 0 1 JIAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587797509 VRZDYJJECLPCKL-LFVRLGFBSA-N 478.358 4.287 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)n1nc(C)c(Br)c1C 587866599 GYMLQGWCGPDDJR-LLVKDONJSA-N 472.265 4.450 0 1 JIAF CCOC(=O)[C@]1(c2cc(Cl)ccc2Cl)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979415 SHVMAGNAQDGXQF-AUUYWEPGSA-N 464.679 4.331 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NC[C@@H]1CCCO1)C3 1772634443 BOVOWGBECDGYQJ-OALUTQOASA-N 475.614 4.294 0 1 JIAF CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4nc5ccccc5s4)ccc3OC[C@H]21 1857560063 WYHZBLQNTZAKGM-ZJSXRUAMSA-N 481.618 4.430 0 1 JIAF O=C(CCCCn1c(S)nc2ccccc2c1=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 1857578346 VAAMBJHJULQTIA-UHFFFAOYSA-N 490.551 4.223 0 1 JIAF Cn1nnc(-c2ccc3nc4[nH]c(Cc5ccccc5)nc(NCCc5ccc(O)cc5)c-4c3c2)n1 1857618863 FMEBSAZCYJTXQO-UHFFFAOYSA-N 476.544 4.204 0 1 JIAF C=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(=Nc4cccc(F)c4)[nH]c3cn2)n1 1857633788 AXGYQGZTZNVCKE-UHFFFAOYSA-N 470.512 4.193 0 1 JIAF Cc1cccc(-n2c([C@@H](CC(C)C)NS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)c1 1857743969 ZXVZSTWMCROELX-XMMPIXPASA-N 476.602 4.342 0 1 JIAF CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)nc2O)c1C)C1CCOCC1 1857745827 IBJQZJITWHHCOE-UHFFFAOYSA-N 453.539 4.094 0 1 JIAF CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]13CCCC(C)(C)[C@H]1[C@H](OC(C)=O)[C@H]2OC3=O 2356654305 QCBIICHRPQFAOD-IOUIBGKWSA-N 472.534 4.268 0 1 JIAF O=C(Nc1cccc(C(F)(F)F)c1)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1 205209808 HAKMVKRVZHCVHS-UHFFFAOYSA-N 464.831 4.463 0 3 JIAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1F 790469 OZIILSRWNVPFJJ-NFBKMPQASA-N 485.625 4.439 0 1 JIAF COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487114 HSOGKTWTMJIALH-JOCHJYFZSA-N 453.583 4.239 0 1 JIAF COC(=O)C1=C(C)[C@H](O)[C@@H](C)[C@](C)(c2cc(OC)c(C)c(OC)c2COc2ccccc2)O1 8682207 ZWIMXBHOTBFAPZ-SUEVOUGKSA-N 456.535 4.281 0 1 JIAF COc1ccc2cc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)sc3nc2c1 20178760 ZJVFQSOUQMSQHP-UHFFFAOYSA-N 461.543 4.145 0 1 JIAF C[C@H](OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N)C(C)(C)C 26252606 NKOKYDSPJVMOAQ-IBGZPJMESA-N 486.657 4.376 0 1 JIAF O=C(CN(CCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccncc1)NC1CCCCC1 28365414 HGIDOIHHKRYZCW-UHFFFAOYSA-N 465.985 4.286 0 1 JIAF Cc1cc(C(=O)N2CC(F)(F)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 40421233 QUODKSAJAYXMND-KRWDZBQOSA-N 450.869 4.128 0 1 JIAF COc1cc(Nc2nccc(N3CC[C@@H](NC(=O)Nc4cc(C)ccc4C)C3)n2)cc(OC)c1OC 45339535 ZUFHNQCGVFDWNP-GOSISDBHSA-N 492.580 4.263 0 1 JIAF COc1ccc([C@H](C)CN(C)C/C=C/CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC 64510587 KAZRQWNQMDRZLD-AQKVLALTSA-N 480.605 4.368 0 1 JIAF CCCCC/C=C\C=C\C(=O)OCC1=C[C@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 70450991 PDJLXCBLDTYKBP-XTESEOKLSA-N 498.660 4.059 0 1 JIAF biogenic,in-vitro COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82127960 DAIASRDCUDEOLF-UHFFFAOYSA-N 491.636 4.462 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(C)cc2)cc1 84706576 RQOVMRKVLGIOJY-XMMPIXPASA-N 452.518 4.035 0 1 JIAF CC1(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 95068043 XGIXHZFFXJHXEK-SFTDATJTSA-N 452.507 4.036 0 1 JIAF CCCNC(=O)N1CCC2(CC1)CN(Cc1cccc(F)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95865457 GBSFILIBNNOALY-DEOSSOPVSA-N 494.611 4.318 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3ccc(O)cc3)cc2)CC1)[C@@H]1CCc2nc(N)sc2C1 103253143 REXNUHWKUQIBGM-XMMPIXPASA-N 491.705 4.489 0 1 JIAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(OCc4ccccc4)c3)cc2N1 116254334 JLQMMWOZLOLVOO-LJAQVGFWSA-N 478.504 4.450 0 1 JIAF COCCNC(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(NC(=O)CC3CCCC3)cc1)C2 167006133 CCNGYUOFVQKEND-UHFFFAOYSA-N 464.566 4.129 0 1 JIAF Fc1ccc(N2CCN([C@@H]3CC[Si](c4ccc(F)cc4)(c4ccc(F)cc4)C3)CC2)cc1 170112491 OVXHOHJLTMSIKP-XMMPIXPASA-N 452.596 4.261 0 1 JIAF Cn1cc(Nc2nc(N[C@H]3CCC[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)c3[nH]cnc3n2)cn1 221317131 QFGQRAXSTLOSQJ-OALUTQOASA-N 487.612 4.281 0 1 JIAF C[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CC(=O)O)cc2c1)c1ccc(F)cc1 223553714 ALNYGGOIUJUKCH-OAHLLOKOSA-N 462.452 4.387 0 1 JIAF CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C(C)(C)C)C(=O)[C@H]24)cc1 250575048 NNWNHKGYQAUGQH-NOYQQMLVSA-N 493.648 4.147 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CCc2ccccc2)N(C(=O)c2cccnc2SC)C1 299879545 KVQFWZWMOZMTAX-LSWJPFSZSA-N 469.651 4.341 0 1 JIAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 299880312 MBCNHJUBSGQBBQ-VYSKDJSUSA-N 461.942 4.373 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1 586930143 GIUASZJFAVQJCV-UHFFFAOYSA-N 474.558 4.088 0 1 JIAF CC(C)(C)OC(=O)N(Cc1nc2c(I)cnc(Cl)c2[nH]1)C[C@H]1CCCO1 587196997 GCCYDTFBILDDQI-SNVBAGLBSA-N 492.745 4.132 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)c(OCC(=O)N(C)C)c(OC)c1)CC2=O 587456447 PBGSGJHAKCZPBV-IBGZPJMESA-N 492.366 4.289 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)cc1O 587567915 FUDYJUROQVXUGH-YLJYHZDGSA-N 460.223 4.405 0 1 JIAF CS(=O)(=O)C[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606057 GDBWVAWJQFAHRA-SIKLNZKXSA-N 489.343 4.056 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609897 WIWQRWQXIUNZGC-NZQKXSOJSA-N 473.934 4.221 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 587619694 YQXAJAMZXVKKQX-DANFDKMISA-N 498.443 4.069 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12CCCC(Cl)(Cl)C2(O)O 961782420 YCMSFYWWLRIDPK-HXUWFJFHSA-N 457.398 4.072 0 1 JIAF O=C([C@@H]1Cc2ccccc2[C@H](c2ccc(-n3cccn3)c(Br)c2)N1)C(F)(F)F 962727931 BFFAILFWYZEVKR-WMZOPIPTSA-N 450.258 4.370 0 1 JIAF Nc1cc(F)cc([C@@]2(c3c[nH]c4ncccc34)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962771070 UWTGYHQFAKMCPT-NZQKXSOJSA-N 454.427 4.222 0 1 JIAF Cc1c(OC[C@@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)ccc2c3c(c(=O)oc12)CCC3 963220954 JAWHIDRSCGMFEU-NEKDWFFYSA-N 470.525 4.031 0 1 JIAF Nc1nc(Cl)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c(Cl)n1 963449105 PPZXLUNZUURLGX-MAUKXSAKSA-N 482.327 4.088 0 1 JIAF CCO[C@@H]1C[C@@H](CO)N(C(=O)c2cc(OC)c3oc(N[C@@H](CF)c4cccc(Cl)c4)nc3c2)C1 1772572253 RRAIZSNSKNCOGB-NSHGMRRFSA-N 491.947 4.224 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2CCC[C@@H](c4ccc(Cl)cc4)C2)C3=O)cn1 1772580951 WMGXCCCFAWKKGK-AZUAARDMSA-N 450.970 4.426 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCCN(c4nc5cc(Cl)ccc5o4)[C@@H]3C2)c1 1772598426 GSWHSCSDJCTXBW-HRAATJIYSA-N 462.941 4.111 0 1 JIAF C=CC(=O)N1CC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(Cl)c4)nn32)C1 1772609114 MJLAXJYQTXNTEN-LJQANCHMSA-N 477.952 4.096 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3[C@]3(O)COC(=O)C3)[C@]12C 2356335562 ALSMKEFZXIPNCK-GZSNLPNVSA-N 474.638 4.172 0 1 JIAF CCC[C@]1(C)C[C@@H]2OC(=O)C=C[C@H](C)CC(=O)[C@](C)(O)C[C@H](O)[C@H](C)C=C(C)CC[C@H]2O1 2356381540 QEXPPXSBKRZXRN-CGVYZBRVSA-N 450.616 4.276 0 1 JIAF CC=C1[C@H]2C=C(C)C[C@@]1(N[C@@H]1OCC3=C4CC(C)(C)[C@H](O)[C@@H]4[C@H](C)CC[C@@]31O)c1ccc(O)nc1C2 2356722752 OYEWBWVWUDMBPW-NOOUTKPRSA-N 492.660 4.262 0 1 JIAF O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NCC1CCC(C(=O)O)CC1 2121019 HAVINGMAQNEKHR-UHFFFAOYSA-N 469.921 4.499 0 3 JIAF biogenic CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCCCCO)C2)c2ccccc21 13118585 SNZDBHHRRQKTDU-RLWLMLJZSA-N 462.546 4.121 0 3 JIAF COC(=O)[C@@]12C[C@@H](CC(=O)NCc3cccs3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 95571154 IOCBEWRMJBLQIK-CRICUBBOSA-N 470.591 4.259 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 760604 RIPJMYZVOVBUCX-XMSQKQJNSA-N 454.542 4.451 0 1 JIAF CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764870 JOPYSQPTLMGMKN-DENIHFKCSA-N 485.625 4.343 0 1 JIAF Cc1ccccc1C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](CCCc1ccccc1)NC(=O)C(C)(C)N 13489951 JPYWUCNQBYRTBS-SWIDVAJJSA-N 461.650 4.477 0 1 JIAF O=c1c2c([nH]c3ccccc13)[C@H](c1ccc3c(c1)OCO3)N(c1ncc(-c3cccnc3)cn1)C2 13613018 AKRKBCPZPCYVPG-VWLOTQADSA-N 461.481 4.218 0 1 JIAF COc1ccc(CCNC[C@H](O)COc2ccc3c(=O)cc(-c4ccccc4)oc3c2)cc1OC 13885086 OQCULVWGYINQAR-NRFANRHFSA-N 475.541 4.049 0 1 JIAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 22448619 FLEXENSQDQMATB-AREMUKBSSA-N 458.602 4.060 0 1 JIAF CCO/C(O)=C1\C(COCCN(C)C)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1C(F)(F)F 29412767 YUCALJHIDGBATH-QGWGWZPUSA-N 470.488 4.075 0 1 JIAF O=C1NCCc2cc(F)c3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 34841910 SBPGNMNSCJJZOE-HXUWFJFHSA-N 465.544 4.380 0 1 JIAF Cc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C 40412411 VGGKPFUHSRSUEU-UHFFFAOYSA-N 459.999 4.105 0 1 JIAF O=C(c1cc2ccccc2oc1=O)N1N=C(O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 45319483 ZVXPKTBLTDUMID-ZQHBMWIYSA-N 462.461 4.170 0 1 JIAF Cc1cnc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1 49021078 AEXFOTSQBUVBKJ-PGRDOPGGSA-N 474.556 4.355 0 1 JIAF N=[S@](=O)(CCO)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 59298270 WLQCWGXQCOUKGM-YTTGMZPUSA-N 493.372 4.291 0 1 JIAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 73164854 CVCCTTLKKMJMGV-RUZDIDTESA-N 480.555 4.342 0 1 JIAF COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 73166444 IVAAOBDQWJWBPB-UHFFFAOYSA-N 458.562 4.342 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@@H](N1CCC1)CC2 88261181 WUVOFOHULVJFGW-FTJBHMTQSA-N 489.081 4.395 0 1 JIAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95868967 CBTYYZLNLJQUTQ-UCGXPXSYSA-N 491.563 4.229 0 1 JIAF OCc1cc([C@@H](O)CNCCc2ccc(N3CCC(Cc4ccccc4)CC3)cc2)ccc1O 169351200 RJLSMWJFQOFTBK-LJAQVGFWSA-N 460.618 4.209 0 1 JIAF COCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695466 RMFVNSWZXMIFOT-YADHBBJMSA-N 478.570 4.334 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 299878359 IXCSVZSRFLCWBA-AOHZBQACSA-N 453.970 4.292 0 1 JIAF O=C(O)CN1CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1 584905117 PECRYANCKVXSRI-FDHFVPJWSA-N 486.399 4.178 0 1 JIAF in-vitro CCCc1c(O)ccc2c1O[C@@H](COC1CCN(C(=O)OCc3ccccc3)CC1)CC2=O 587475404 NYOFPNAANGHKFE-HXUWFJFHSA-N 453.535 4.496 0 1 JIAF Cn1c(N)c([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnc1=S 587612892 LJANZOPOPKAIIM-NLFFAJNJSA-N 457.511 4.343 0 1 JIAF COc1cc(NC(=S)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc(OC)c1OC 587660848 HPRRYQRVNQNXIG-UHFFFAOYSA-N 465.506 4.474 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587705625 ZCRQXCHFBXBSRG-GIPWTMENSA-N 454.723 4.417 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(c3ccc(F)c(F)c3)N=C2C(=O)O)N1 587725147 NWIMUNPJIMSBBE-FVINQWEUSA-N 466.257 4.070 0 1 JIAF CN(c1ccc(-c2csc(-c3cccc(I)c3)n2)cc1)S(C)(=O)=O 587923649 CBKDXJFNHGNHRN-UHFFFAOYSA-N 470.357 4.478 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cccc3ccccc23)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962625334 LYSNCBCDDBRUHX-JMQGSBJISA-N 461.558 4.499 0 1 JIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2ccccn2)(c2cn(-c3ccsc3C(=O)OC)nn2)N1 962950751 SRIIWZBNECRNSI-DXPJPUQTSA-N 484.585 4.208 0 1 JIAF COc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1CN1CCCC1 962979560 SUDDIKQLLJMZCO-MBSDFSHPSA-N 450.913 4.085 0 1 JIAF CCC(CC)[C@@]1(c2c[nH]c(C(=O)NCc3ccccn3)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963021661 HBJCPFRUTPFAPO-WRHNGFHOSA-N 471.605 4.073 0 1 JIAF CC(=O)N1CCC(O)(c2ccc3nc(C)[nH]c(=N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1 1857539921 DJCHBKYFJVGZQO-OAHLLOKOSA-N 472.511 4.382 0 1 JIAF COc1cc(N[C@@H](C)CCCNC(=O)/C=C/C(=O)Nc2cccc(F)c2)c2ncccc2c1 1857582592 HCKMSCLWCDNRBE-DVQDXYAYSA-N 450.514 4.274 0 1 JIAF O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2ccccc2)[C@@H](CN2CCC(F)CC2)C1 1857610557 DKFKADVETHQYPL-VWLOTQADSA-N 488.607 4.332 0 1 JIAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)[C@@H]5C[C@H]5C4=O)sc23)c1C[C@@H]1CNC[C@@H](C)O1 1911577916 JLPZIAGJKHDMOQ-UDUMWDJMSA-N 496.032 4.349 0 1 JIAF CC(=O)OC[C@H]1O[C@H](OC(C)(C)[C@H]2CC=C(C)CCC=C(C)CCC=C(C)CC2)[C@@H](O)[C@H](O)[C@H]1O 2356391766 CJUXBFMESPSGKO-CDDJRHTCSA-N 494.669 4.352 0 1 JIAF CC(=O)[C@H]1CC[C@@]2(O)[C@]3(O)CC[C@H]4C=C(O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 2356418641 QMQFACNPAACIRS-JFNNYGOISA-N 468.590 4.351 0 1 JIAF CNCO[C@@H](CCCO)CC(=O)CCc1ccc(O)c(OC)c1-c1ccc2ccc(O)cc2c1 2356688024 JFEQRSFBTHKCOZ-DEOSSOPVSA-N 467.562 4.153 0 1 JIAF C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O 2356699841 LAGPKKZZXHMTAU-CIPOSFKVSA-N 490.725 4.055 0 1 JIAF COc1ccc(-c2cc(=O)c3c(o2)O[C@]2(C)CC[C@@]4(O)C(C)(C)[C@@]5(OC)CC[C@@]4(CO5)[C@@H]2C3)cc1 2356798908 SZMGCOXTJPRYJI-DVVXUNHVSA-N 482.573 4.329 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4274883 VVLFOYFYPDDBSV-VAMGGRTRSA-N 482.394 4.387 0 1 JIAF Cc1cc([C@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)c(C)c(C)c1O 13799735 VBGBXTLGNDFJCA-RUZDIDTESA-N 472.607 4.021 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@@H](Cc1ccccc1)CCC2 13833997 PEJOOMQGCINCRC-VSTBCIAMSA-N 464.537 4.274 0 1 JIAF CC(C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCCC1 15969352 VAIKMUSEBVTDCK-CMTIAEDTSA-N 498.627 4.228 0 1 JIAF biogenic Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2cccnc2)Cc2cccnc2)cc1 26718496 LOQAGOIRDXRGOZ-UHFFFAOYSA-N 472.570 4.428 0 1 JIAF CC(C)(C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 27994190 OKFJSVIAKGACRZ-RUZDIDTESA-N 461.009 4.440 0 1 JIAF CC(=O)c1ccc(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)O)O3)cc1O 29489752 JRYGSSGFBIBTBU-QFIPXVFZSA-N 456.491 4.204 0 1 JIAF CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCCNC(=O)c1c[nH]cn1)c1ccccc1 36184685 RJXBZPLCHUDNKA-SANMLTNESA-N 494.546 4.323 0 1 JIAF O=C(OCCF)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(I)cc1)N2CCCF 36270996 JFMYYNPBZLJDKB-VSZNYVQBSA-N 463.306 4.100 0 1 JIAF CCCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)[C@H]1CCc2c(O)cccc2C1 45374694 WUJBQGWQEZSHSL-QFIPXVFZSA-N 460.622 4.038 0 1 JIAF CC(C)[C@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@@]21C 49872467 XZEUVIHLCFNVAG-MMGLVXLISA-N 492.741 4.132 0 1 JIAF CCc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CCN(C)CC1 58603542 ATIUDCBCVSICHD-UHFFFAOYSA-N 452.418 4.318 0 1 JIAF COC(=O)[C@H]1C(=O)[C@H]2C(=NC(C)=C(C(=O)OCc3ccc(OC)cc3)[C@@H]2c2ccc(C)o2)C[C@@H]1C 59574500 RPWPMWOVCIVNCE-WBIKYFIWSA-N 479.529 4.167 0 1 JIAF COc1ccccc1OC[C@@H](O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 64541197 SOHSSKABZVMGBU-NRFANRHFSA-N 490.629 4.365 0 1 JIAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(CO)[C@]23O)c(C)c1Cl 71330631 PRLQMIJZFAUORD-OXKPQTCESA-N 450.959 4.014 0 1 JIAF CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1 73141032 KNNSIUWFWJYVRB-SANMLTNESA-N 498.649 4.065 0 1 JIAF CC(C)CCc1ccc([C@H](O)CNc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)cc1 73222670 AZFQETDAYCBMAV-XZWHSSHBSA-N 492.660 4.484 0 1 JIAF CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)cc1 73279489 NKYSQEHAAOKBTL-UHFFFAOYSA-N 492.651 4.424 0 1 JIAF in-vitro CCN(CC)CCCNc1nc(NCCc2ccc(OC)cc2)c2cc(OC)c(OC)cc2n1 82131571 UCIORTIQRUKMDK-UHFFFAOYSA-N 467.614 4.454 0 1 JIAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2Cc2ccccc2)C(C)C)ccc1OC 95585359 PHCCFIGNVNPMML-ZEQRLZLVSA-N 454.611 4.039 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)CC1CC1 95847236 ALVYOVUUQJABQS-GGUMNFRJSA-N 498.599 4.032 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4ccc(F)cc4)C[C@H]23)cc1 95866041 JZNAXNDBIPUARO-DGWZTRNLSA-N 459.521 4.004 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95868189 WHHLNRNHMOTLCF-IZVMNLJQSA-N 493.648 4.084 0 1 JIAF C[C@@H](c1ccc(-c2ccn(CCO)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O 96178569 OQLQWHQAVCHLCZ-LGGPFLRQSA-N 490.600 4.467 0 1 JIAF Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccnc(F)c3)cc2c1 115832534 HPBSGHQXVPAVMT-UHFFFAOYSA-N 469.476 4.398 0 1 JIAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1ccc(N2CCC(C(=O)O)CC2)nc1SC1CCCC1 117756720 XXZKFMIMVVOKKH-BVJDSFEDSA-N 499.677 4.087 0 1 JIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F 118778905 PJZKRIUYQAGJRH-DEOSSOPVSA-N 461.403 4.317 0 1 JIAF O=C1O[C@H]2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)[C@@H](c3c(O)c4ccccc4oc3=O)[C@@H]12 169362586 YLBOFBHNQGLFGS-HFSMHLIXSA-N 480.428 4.051 0 1 JIAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 169709581 YCWBDEINSXYUJX-CDXJDZJCSA-N 484.503 4.252 0 1 JIAF COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(NC(C)=O)CC4)cc3)nn2)cc1 473109477 SAYDHMAEZCXKDT-UHFFFAOYSA-N 473.621 4.297 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(C(=N)N)cc2[nH]1 586995827 JWXFXGBZKYXWAH-MRXNPFEDSA-N 472.387 4.288 0 1 JIAF C[C@]1(c2ccc(N(CC(=O)O)N=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339695 SLECINAPVASDII-ISKFKSNPSA-N 450.422 4.378 0 1 JIAF CCOC(=O)c1nn(C)c2c1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344138 VZJIIYWGEBBICN-NBGIEHNGSA-N 450.466 4.032 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2c(O)cccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587410785 ZEMSPHGNMQJXDI-MVIMSGIFSA-N 471.509 4.442 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)cnc2nccnc12 587540031 GTOFQUBMZOLLFZ-UZLBHIALSA-N 450.248 4.196 0 1 JIAF O=C1c2cc(O)ccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(O)ccc21 587612380 UPAFTQDGIMQADU-WNCULLNHSA-N 452.418 4.253 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)Oc3cc(Br)ccc32)N1 587682958 MMFULAQSWYOLIA-LZVRBXCZSA-N 455.121 4.438 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(F)cc21 587736881 XFERUBRGRYMEBD-UZJPJQLHSA-N 467.285 4.453 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC)N[C@@H](C)Cc1cc(Br)c(F)cc13 587776279 WMEMQNJWDRTFLW-DNRXZQDUSA-N 497.405 4.138 0 1 JIAF CCOc1ccccc1-c1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587780365 QUDJYZBPFKLWLI-UHFFFAOYSA-N 470.573 4.046 0 1 JIAF Cn1c(Cl)c([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c2cc(C=O)ccc21 962703536 LWPYTMBBSFADQK-MAUKXSAKSA-N 454.807 4.490 0 1 JIAF O=C(O)[C@@H](c1ccc(F)cc1)N1CCC2(CC1)c1cccc(F)c1CCN2[C@H]1CCSC1 962715812 PMGKOWQUZDBYEQ-WMZHIEFXSA-N 458.574 4.445 0 1 JIAF COC(=O)c1ccccc1C1=CN(C)c2ccccc2[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962931530 NWJOHOXQQYXBCX-LJAQVGFWSA-N 467.569 4.055 0 1 JIAF CCNC(=O)[C@@]1(c2c(-c3ccccc3)[nH]c3ccccc23)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963230176 LQLPDAVKMYRAAK-SETSBSEESA-N 490.563 4.362 0 1 JIAF Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963905494 XTGVLCOYDYEHTD-DWXRJYCRSA-N 450.535 4.444 0 1 JIAF O=C(c1ccc2cc(Oc3ncc(C(F)(F)F)cc3Br)ccc2n1)N1CCNCC1 1772639139 KDIKVVDJGHDMAK-UHFFFAOYSA-N 481.272 4.249 0 1 JIAF O=C1N(c2cccnc2C(F)(F)F)CC2(CCN(CCc3ccccc3F)CC2)OC12CC2 1857561655 QNSPFRSAEHVDGL-UHFFFAOYSA-N 463.475 4.213 0 1 JIAF Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2nc1O 1911583927 NDEORODKVUYMFQ-NHCUHLMSSA-N 463.582 4.085 0 1 JIAF CC(C=CC=C(C)[C@H](O)[C@H](C)[C@H](O)C[C@@H](O)[C@H](C)C=CC=C(C)C(=O)O)=Cc1coc(C)n1 2356381998 JCFFOKMRQOWECW-LUCUUWGPSA-N 459.583 4.221 0 1 JIAF CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)CC2)cc1 627481 DWTOCLBWWMVAPJ-XZOQPEGZSA-N 475.589 4.378 0 3 JIAF O=C1CCC[C@H]2[C@@H](Cc3ccccc3)[C@@H](NS(=O)(=O)c3ccc(F)cc3)CC[C@]23CCCN13 206040393 QQMAUXKJVAYRPU-DDRRAVBJSA-N 470.610 4.287 0 3 JIAF COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 2487398 VZUZTYGWANOHMD-DVECYGJZSA-N 499.627 4.287 0 1 JIAF Cc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)NCc4ccc(OC(C)C)cc4)c32)cc1 8604618 KVIAZFQYPOVOEF-UHFFFAOYSA-N 458.562 4.216 0 1 JIAF Cc1cc(NC(=O)N(C)C(=O)c2ccccc2N)ccc1Oc1ncc(Br)cn1 26290300 LQERHBOKWYHYBT-UHFFFAOYSA-N 456.300 4.226 0 1 JIAF Cc1cc(N2CCN[C@@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 28570116 FAXPUHNSHUFZDY-INIZCTEOSA-N 474.483 4.257 0 1 JIAF COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NS(=O)(=O)Cc3ccccc3)cc21 29478854 LBZSOCMOQRUVHF-UHFFFAOYSA-N 450.516 4.338 0 1 JIAF CN(C)CCOc1cc(Nc2cc(C3CC3)n[nH]2)nc(NCc2cc(-c3ccccc3)no2)n1 35880139 SMQFYWPXCHICKV-UHFFFAOYSA-N 460.542 4.028 0 1 JIAF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 38455313 FYSUZYYFUUADES-DEOSSOPVSA-N 490.600 4.179 0 1 JIAF CS(=O)(=O)NC[C@@H]1CCC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1 40564220 BLLQMEIXCAJQKW-JLTOFOAXSA-N 477.982 4.027 0 1 JIAF CN(C[C@@H](O)C1CCCCC1)N1C(=O)N(Cc2ccccc2)C(=O)[C@H]1CCCCCCC(=O)O 66252238 VUPBKWGXIHBAAR-DHIUTWEWSA-N 473.614 4.033 0 1 JIAF O=S(=O)(C1CCCCC1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72101047 QNCCCSANBBTMHZ-JOCHJYFZSA-N 482.572 4.301 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2C[C@@H]2CCCO2)cc1 82179513 RLESNJKHSVDNKW-NRFANRHFSA-N 475.524 4.253 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@H](C)N3)cc1 82206918 CDZYPXHMCWSRCJ-SFHVURJKSA-N 456.546 4.036 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H](c1ccccc1)CN2)c1ccco1 82210300 FAXYNZMYGNJYCA-JOCHJYFZSA-N 478.508 4.072 0 1 JIAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCOc1ccccc1 82211542 JDBJSBGZLRDPTE-VWNXMTODSA-N 497.661 4.179 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C 95687706 WUFIGIDCBJQXAV-SWYRRKHMSA-N 496.652 4.223 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95710128 UNHBRFZZYMPZGF-LZCXECNNSA-N 459.590 4.101 0 1 JIAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 95900039 SJZOBQPULFHEFI-GRTAZNFBSA-N 497.567 4.303 0 1 JIAF O=c1cc(O)n(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n1[C@H]1C[C@H]2CC[C@@H]1C2 96270090 OPUWGXMJMRBCLN-GHJWDPDVSA-N 462.390 4.357 0 1 JIAF CCc1ccc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 96907447 ARHVTCINCFVQFC-HXUWFJFHSA-N 470.533 4.132 0 1 JIAF c1cc2c3cnc(Nc4ccc(N5CCNC6(CCCC6)C5)nn4)nc3n(C3CCCC3)c2cn1 117689064 WYLTVJRERASWRT-UHFFFAOYSA-N 469.597 4.351 0 1 JIAF CC[C@](c1ccc(C(F)(F)F)cc1)([C@@H](O)C(F)F)n1ncc2c(NS(C)(=O)=O)cccc21 142041390 FXBAUZLTWRVSNU-HKUYNNGSSA-N 477.455 4.206 0 1 JIAF Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N[C@@H]6CCOC6)cc5c4)n3c2)cn1 144135001 BNUGVTQOMSYBMV-QGZVFWFLSA-N 461.526 4.169 0 1 JIAF CC(C)N1CCCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 144222908 JKVGNMFDAXPNBV-UHFFFAOYSA-N 455.566 4.320 0 1 JIAF CCc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(C(F)(F)F)cnc12 146732244 QXXZIVGTJXYLQO-CZUORRHYSA-N 473.471 4.284 0 1 JIAF in-vitro CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 169305170 GDEOGPMQIZOKBN-VRUIKYSZSA-N 498.000 4.324 0 1 JIAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(-c3ccccc3Cl)n2)CN1 169707153 BYXXJVPVEFGMBG-CQSZACIVSA-N 478.858 4.208 0 1 JIAF CN[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cc(F)cc(Cl)c1 199681327 XNBPLAVTZPNVSY-BJKOFHAPSA-N 481.033 4.048 0 1 JIAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cccc3cccnc23)[nH]1 219354108 VTAYPGCDNCLINB-SFHVURJKSA-N 462.579 4.249 0 1 JIAF CC(C)(O)[C@@H](O)[C@H](O)C[C@H](CO)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 255206702 DLSBLQZTALYKLI-HTOBGNNJSA-N 492.741 4.444 0 1 JIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC2[C@H]3CC4C[C@H]2CC(F)(C4)C3)cc1F 261185483 XHTLMOUZSLPLBL-LTFAJHTKSA-N 451.535 4.221 0 1 JIAF O=C(OCc1ccccc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 299821216 BUKZPULTUFEPFI-UHFFFAOYSA-N 489.524 4.429 0 1 JIAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2c(I)cnc(Cl)c2[nH]1 586917612 UDDFKPPBURHPAT-ZMZPIMSZSA-N 467.694 4.432 0 1 JIAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(OCc4ccccc4)ccc3[nH]2)cc1 586946765 OYWHOPSGVGWSPQ-OAQYLSRUSA-N 463.559 4.266 0 1 JIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccc(I)cc2[nH]1 586953892 UQXQUOPWFWQHNL-UHFFFAOYSA-N 482.328 4.092 0 1 JIAF CC1=C(c2ccc3nc(C[S@@](=O)C(c4ccccc4)c4ccccc4)[nH]c3c2)NNC(=O)C1 586961968 ZVNYMUOQOFIAOD-MGBGTMOVSA-N 456.571 4.357 0 1 JIAF FC(F)(F)c1cc2nc(-c3ccccc3)cc(-c3nc4nc(Br)c[nH]c-4n3)n2n1 587120125 SKLGSWPIRWEGKS-UHFFFAOYSA-N 460.217 4.463 0 1 JIAF CC1=C(c2ccc3nc(-c4ccccc4OCC(=O)Nc4ccccc4F)[nH]c3c2)NNC(=O)C1 587155540 ZYAWKVGAVWSFJJ-UHFFFAOYSA-N 471.492 4.142 0 1 JIAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587203377 OUCDWAQOOBVBKC-GFCCVEGCSA-N 458.343 4.054 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C[C@H]3C[C@H](O)[C@@H](C2)N3Cc2ccccc2)[C@@H]1c1ccc(F)cc1 587337940 NGYYAIIFSAUFGP-CCORJGEUSA-N 459.517 4.427 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)C[C@@H]1C(=O)OCC)CC2=O 587474957 IOJHVVDNZGYZHN-ZBLYBZFDSA-N 481.545 4.271 0 1 JIAF CCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587685565 RKSUUUAJSOXXJO-APBUJDDRSA-N 468.164 4.495 0 1 JIAF CC(=O)Oc1ccc(C(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC(C)=O 587812084 PHWQQISTTITGBO-DAOPMYJZSA-N 492.341 4.461 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(CO)cc12 587826394 KSEVHEGJDXOBAD-OZAJXLCCSA-N 452.323 4.451 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)o2)cc1 587837987 APQZDQMEUZAHHR-QKVFXAPYSA-N 479.371 4.380 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc(N)sc1-c1ccc(F)cc1 587867504 GTIXQHGYUNJAPS-UHFFFAOYSA-N 463.416 4.506 0 1 JIAF Cc1ccc(S(N)(=O)=O)nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 653752911 MBYWTVZBZSZNPI-UHFFFAOYSA-N 495.582 4.024 0 1 JIAF COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)c3ccccc3)C3CC3)c2=O)cc1C 653851988 UHMSJZHTWOUBSE-LJQANCHMSA-N 468.941 4.469 0 1 JIAF COC(=O)c1cc([C@]2(c3cccc(Cl)c3Cl)NCCc3ccc(C(=O)N(C)C)cc32)cn1C 962934191 VTSVOULEQJDKGU-RUZDIDTESA-N 486.399 4.258 0 1 JIAF CN1CCN(CCOc2ccc(Nc3nc(-c4ccccc4O)nc4ccccc34)cc2)CC1 1772616557 UINXINVEURCLPZ-UHFFFAOYSA-N 455.562 4.372 0 1 JIAF CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2ncn3C(C)C)c1 1772617502 ZYFRJAWGLQYBTJ-ZWKOTPCHSA-N 456.982 4.444 0 1 JIAF CCN(C)C(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772640814 AUJIIDNXELMEBH-LQBOVUBWSA-N 459.537 4.355 0 1 JIAF CCOc1cc(N2CCC3(CC2)C(=O)Nc2ccc(Br)cc23)nnc1C(F)(F)F 1857578071 KRUCTQPDMQFYOJ-UHFFFAOYSA-N 471.277 4.147 0 1 JIAF O=C(NCc1ccccc1Cl)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1857629869 DTBYPJPLFLSVIX-HXUWFJFHSA-N 471.340 4.288 0 1 JIAF CCN(CC)c1ccc2cc(C(=O)Nc3c(C(=O)O)cnn3-c3ccc(Cl)cc3)c(=O)oc2c1 1857649120 LONSQUNOKPCBFJ-UHFFFAOYSA-N 480.908 4.429 0 1 JIAF CCOC(=O)c1ccc(N2C(=O)C(O)=C(NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 1857747696 LTIJFIZCRLQXMJ-QHCPKHFHSA-N 472.497 4.159 0 1 JIAF CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)o2)N(C)C(=O)N[C@H]1c1ccccc1 1857765012 RQBZWMSHKBAQTG-IBGZPJMESA-N 450.520 4.042 0 1 JIAF CCc1cc(O)c(OC)cc1CCC(=O)[C@@H]1CC[C@H](CC[C@@H]2CN[C@@H]3CC(=O)CC[C@@H]3C2)C[C@H]1O 2356377846 NGTQQHAAFKOMCP-IPKLUBQNSA-N 485.665 4.370 0 1 JIAF CCCCCC=CC=CC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@@H](C[C@@H]3C)C1(C)C 2356451945 XMXZQPNIMGCMHC-UVCPVUFNSA-N 498.660 4.059 0 1 JIAF CNCCC(=O)OC=C1CC[C@@H]2[C@H](C(=O)C[C@@H]3C(C)(C)[C@H](OC(=O)CC(C)(C)O)CC[C@]32C)[C@H]1C 2356777952 IKKLVQWYZKTIQO-OTKNGFAMSA-N 491.669 4.173 0 1 JIAF c1ccc(-c2ccc(-c3ccnc(N[C@@H]4CO[C@@H]5[C@H](NCc6ccco6)CO[C@H]45)n3)cc2)cc1 2356837762 LMRKOLPPSBYGAD-VEYUFSJPSA-N 454.530 4.140 0 1 JIAF CC=CC=CC=CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@@]2(C)C2=C(CN(CCCC(=O)O)C2=O)[C@H]1OC 2356851160 QEUHGZYHGFWVEQ-BCCVMWATSA-N 485.621 4.452 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](c1cccc2ccccc12)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72139426 VNQULKQGIRWAJH-RUZDIDTESA-N 495.631 4.099 0 3 JIAF CCOC(=O)[C@]12CCCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCCC1 203464516 LIQZXKBUQPCLIN-AMGIVPHBSA-N 468.594 4.064 0 3 JIAF CC1CCN(C(=O)[C@H](CCCNc2ccccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 3807341 XPJLGLZCFROROG-DEOSSOPVSA-N 480.634 4.033 0 1 JIAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2C[C@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 3978174 ZZRNFVYWABANJH-RNXYQDBZSA-N 470.562 4.012 0 1 JIAF in-vitro COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)cc(OC)c1 4075449 NCFAQYPYUNKQAP-NOZRDPDXSA-N 479.602 4.282 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4075568 YEYHFNDNGNZLOL-STROYTFGSA-N 496.611 4.296 0 1 JIAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@@H](NC(=O)Nc3ccccc3)COc3ccccc32)c1 13798958 GOTMYVSCCFKKAP-QFIPXVFZSA-N 487.560 4.332 0 1 JIAF O=C(O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN1CCC2(CCCCC2)CC1 27207364 YULOVSUKRKDDAN-SFHVURJKSA-N 470.397 4.034 0 1 JIAF COc1cccc2c1CC[C@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@H]21 29341627 PJUNYVKXGHDWBR-UWJYYQICSA-N 475.614 4.355 0 1 JIAF CC(=O)Nc1ccc(CN2CC[C@@H](NC(=O)c3cc(-c4ccc(N(C)C)cc4)cs3)C2)cc1 45188331 ZYJKCXPYMDNOPW-HSZRJFAPSA-N 462.619 4.444 0 1 JIAF COC(=O)c1ccccc1C[C@@]1(C(=O)OC)C=C[C@H](C)[C@@H](c2ccccc2)N1C(=O)C(F)(F)F 72134107 DUISITMLSSIDRX-GSMBIVSISA-N 475.463 4.266 0 1 JIAF O=C(N[C@H](Cc1ccccc1)C(=O)OCCc1ccccn1)c1csc(Nc2ccccc2)n1 82081140 FQGXQRFJYGBOEK-JOCHJYFZSA-N 472.570 4.409 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2ccccc2OCc2ccccc2)C1 82207690 FTBJQURAPGWZQG-BPHNFWMXSA-N 494.632 4.085 0 1 JIAF C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 95899537 SOHVPPIHHSDNMV-CBYRCLPRSA-N 493.604 4.013 0 1 JIAF COc1ccc(NC(=O)COc2ccc(/C=C/C(=O)Nc3ccc(C)cc3N)cc2OC)cc1 96938647 HEEMOKAUTUKYOF-AWNIVKPZSA-N 461.518 4.264 0 1 JIAF CC[C@@H](Nc1c(Nc2ccc(-c3ccccn3)c(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1 100092384 QDJIUOZZAONOQM-GOSISDBHSA-N 470.529 4.059 0 1 JIAF CCC/C=C/C[C@H]1C/C=C/C=C(C)/C=C/C=C\[C@@H](O)C[C@H](O)[C@H](O)/C=C/C=C/C=C/C(=O)N1 100306002 VMKRIAILWBEBLR-KUJZIYIXSA-N 453.623 4.378 0 1 JIAF in-vitro O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3cccc(Cl)n3)C2)cn1 101634517 HQUWRDCCNSLORW-WGSAOQKQSA-N 459.937 4.399 0 1 JIAF COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC 103175997 JQDJJBCOTACHPW-NRFANRHFSA-N 471.966 4.360 0 1 JIAF O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1ccc(Br)cc1 103185064 BPECUWNSJXIWLH-UHFFFAOYSA-N 458.293 4.336 0 1 JIAF Cc1ccc(-n2nc([C@@H]3CCCN(CC4CC4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 142448331 ARQJXPUDPBAJNS-HXUWFJFHSA-N 455.566 4.065 0 1 JIAF CC(C)(C)n1c(-c2ccccc2C(=O)NC[C@@H]2CCCO2)nc2cc(-c3cnc(N)nc3)ccc21 143907231 XAUVXAPFCVJCMJ-IBGZPJMESA-N 470.577 4.406 0 1 JIAF COc1nc(N)ncc1-c1cc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(C1CCOCC1)C2=O 149950786 MUUZZGAMDJCACC-OAQYLSRUSA-N 481.984 4.494 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N[C@H]3CCOC3)c2)nn1 199367568 BUXPYOUBOFZWIB-IBGZPJMESA-N 487.564 4.376 0 1 JIAF CCCS(=O)(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OCc2ccc(C(C)C)cc2)C1 206740199 OFVJQUFKQBLFEC-GOTSBHOMSA-N 474.602 4.247 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)c(Cl)c2)cn1 218141626 FZJHBXOYJXRIDM-XWCIJXRUSA-N 475.336 4.120 0 1 JIAF CC(=O)OCC[C@@H](CC[C@@]1(C)[C@H](C)[C@H](O)C[C@@]2(C)C(COC(C)=O)=CCC[C@@H]21)COC(C)=O 238740084 VZXCGGGUOOICDE-LCGVYUHHSA-N 466.615 4.212 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1 299876850 GJCFTRSLTOPXHQ-HTYFPPMKSA-N 457.523 4.109 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)C1 299884601 UCKDUWYVOXWWSV-QWFCFKBJSA-N 459.930 4.150 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cccc(I)c2[nH]1 586983777 CFHXRTXSCNCXKA-HNNXBMFYSA-N 484.135 4.350 0 1 JIAF Cc1cc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2cc1Br 587000251 PBZHKBXLEUIEBF-UHFFFAOYSA-N 465.145 4.364 0 1 JIAF Nc1cc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cc1N 587011524 SHWAOXZFIKWDFW-STWVUXQISA-N 490.989 4.357 0 1 JIAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587035698 YKJBOZPLDVOWLX-QGZVFWFLSA-N 456.593 4.299 0 1 JIAF Cc1cc(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126320 XKAVOGVZZXZRHY-UHFFFAOYSA-N 459.759 4.262 0 1 JIAF Cc1cc2[nH]c(-c3ccc(I)c(I)c3)nc2c(C)n1 587178869 NFQGSYQSPBILKL-UHFFFAOYSA-N 475.071 4.451 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348002 GCFDEAIUUZGWQM-SHQCIBLASA-N 478.472 4.317 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 587478677 IALVGPWTYMMCGQ-BVAGGSTKSA-N 462.454 4.025 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1 587489219 SWKLADDBHPMRIK-SSOJOUAXSA-N 461.555 4.400 0 1 JIAF Nc1ccc(N)c2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579787 QAKPBYNTTZDXDM-YIXXDRMTSA-N 450.450 4.006 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587580890 JPJXATVVAYKRSM-BKMJKUGQSA-N 472.453 4.052 0 1 JIAF C[C@@]1(CCC(=O)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606933 JQDCJZABFTUANM-RDGATRHJSA-N 466.511 4.179 0 1 JIAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CCCN1C(=O)[C@@H]2[C@H](N=CN2C)N(C)C1=O 587627705 JBPPDCDREUKIOO-DLBZAZTESA-N 489.420 4.009 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc(OC)cc3O)c(=O)c3ccccc23)cc1OCC 587671829 SIUFPXPZZUKMAB-UHFFFAOYSA-N 460.486 4.264 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cnc3nccnc23)N1 587677528 AHVSHMDXEQKXPN-VXJOIVPMSA-N 452.125 4.313 0 1 JIAF COC(=O)c1cc(Br)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1C 587678689 LFXAYZXNSLLZCH-GLEZIHRCSA-N 460.141 4.099 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCNCC2)(c2ccc(Br)cc2)N1 587683003 SVKRYVIISAQKOY-QKKBWIMNSA-N 497.250 4.034 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587683074 UKJXWNPQXXMPLP-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(N3CCC(O)CC3)nc2Cl)N1 587852818 NEZCHPAUBOMPQF-BJOHPYRUSA-N 460.800 4.283 0 1 JIAF CCOC(=O)[C@]1(c2ccc(Br)s2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962641460 SHRMCLAYMKOABR-FKIZINRSSA-N 454.386 4.211 0 1 JIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1ccc(C(=O)O)s1)N2C(=O)OC(C)(C)C 962701881 AWOOYFGGLAMNHQ-WZONZLPQSA-N 461.511 4.326 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccnc(-c3ccc(OC(=O)c4cccs4)cc3)n1)NCC2 962934127 UVKRXIVDDVIJMW-DEOSSOPVSA-N 484.581 4.361 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176096 HPUSHXRBMMSDJO-CXCSCZSYSA-N 474.907 4.430 0 1 JIAF CC1(C)CN[C@@]2(C[C@@H](NC(=O)c3cccs3)c3cc4c(cc32)OCO4)c2cc3c(cc21)OCO3 963390605 LKJABXXKAWOBAR-WXTAPIANSA-N 476.554 4.205 0 1 JIAF COc1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3=O)cc1)CN2C(=O)c1ccccc1 1772588598 GLBBKBICECWYOV-UHFFFAOYSA-N 455.514 4.477 0 1 JIAF C[C@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772607890 QBDKMRMPVNMNLT-XAUMDUMWSA-N 481.490 4.258 0 1 JIAF Cc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](c3ccc(Br)cc3)(C(F)(F)F)C2)cc1 1772629669 IZCXIAMLSGVDFU-IBGZPJMESA-N 478.272 4.159 0 1 JIAF CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4ccc5scnc5c4)ccc3OC[C@H]21 1857572326 LYLNGHHEGYQUJV-RCZVLFRGSA-N 481.618 4.430 0 1 JIAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 2356298553 KMKFFZIYKPJAJJ-SFLYRZDNSA-N 457.540 4.204 0 1 JIAF CCCCN1C[C@@H](COCc2ccccc2)Oc2cc(Br)ccc2S1(=O)=O 61931259 KCJIWLCJKYAUFA-SFHVURJKSA-N 454.386 4.218 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153703 HKVZKZKDRAYNDO-NZJKTDFXSA-N 463.578 4.038 0 1 JIAF COc1ccc([C@@H]2Cc3c(ccc(Br)c3OC)N(CCN(C)C)C(=O)[C@@H]2C)cc1 13450675 SWFLTIITSZOZAL-CRAIPNDOSA-N 461.400 4.337 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1 13526314 OAMRDAGXTITKDJ-VAWYXSNFSA-N 461.528 4.446 0 1 JIAF CCc1ccc(NS(=O)(=O)c2ccccc2NCCCN2CCCC[C@H]2C)c(C(=O)O)c1OC 14965123 DWPRZEQNQFZDNF-GOSISDBHSA-N 489.638 4.433 0 1 JIAF CCCCN1CC(=O)N2[C@@H](c3ccc(OC(C)C)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15954316 WVKWWLKOTGQDGT-AMGIVPHBSA-N 475.589 4.449 0 1 JIAF biogenic CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 29560739 KSQVWJZRTGUBBM-DQEYMECFSA-N 471.686 4.474 0 1 JIAF O[C@H](CNC1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1)COc1ccccc1 64541047 VPFPAAWUHMKSMF-OAQYLSRUSA-N 478.593 4.496 0 1 JIAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccccc2F)CC1 73164846 ZUSIGWMDHBRWIN-HSZRJFAPSA-N 480.555 4.342 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1 73274649 UDJPWFAMMNLHMX-UHFFFAOYSA-N 458.027 4.374 0 1 JIAF O=C(NCCCC[C@H](CO)NC(=O)c1csc(Nc2ccccc2)n1)OCc1ccccc1 82085039 KFOUOGRMASYMDC-HXUWFJFHSA-N 468.579 4.074 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C)cs1 82088014 SBXKAOQCTSIOKZ-UNMCSNQZSA-N 493.629 4.187 0 1 JIAF CCCCNC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1cc(OC)c(OC)c(OC)c1 82143152 DIFPSBCHCAOQNL-UHFFFAOYSA-N 454.527 4.213 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82200508 CLQSUWOAZLJTMN-CWTOASCOSA-N 478.633 4.102 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H]1CCCC[C@H]1N2)c1ccco1 82206034 ZSALFYOTRWOQTN-HZPDHXFCSA-N 475.332 4.120 0 1 JIAF N[C@H]1CN(c2ccc(CCNC(=O)c3ccc(OCC4CC4)cc3)cn2)C[C@@H]1c1cc(F)ccc1F 84619372 YAMBDJLWOBAEIP-RSXGOPAZSA-N 492.570 4.052 0 1 JIAF CN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1 84669561 LCJXIGPIXIZELV-UHFFFAOYSA-N 477.697 4.324 0 1 JIAF CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccn5)cc4)n[nH]3)cc2)CC1 96270667 SDKZHBFUPPRZJU-UHFFFAOYSA-N 496.575 4.120 0 1 JIAF COCCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C)c2ccsc2)cc1 96940075 FMIIJAPXLVPSCC-QGZVFWFLSA-N 463.563 4.262 0 1 JIAF C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OCCOC)C1 141382607 COPLGQWUQQQMJL-UHFFFAOYSA-N 490.894 4.106 0 1 JIAF C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H]2CC[C@@H](O)[C@H]2O)C1=O 142659200 CPDLQUCIPXCTHZ-BPTDMEFESA-N 492.399 4.416 0 1 JIAF COc1ccc(Cc2nccc3ccccc23)c(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c1OC 169323673 PLPQIUNEXUFGDN-QGZVFWFLSA-N 495.535 4.466 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OC(F)F)cc2)no1 169695759 NPRVBUVVFYCWEC-RTBURBONSA-N 469.444 4.145 0 1 JIAF COc1cc(OC)cc(N(CCCN2CCOC2=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204159570 UXFVYTDPWIHCQK-UHFFFAOYSA-N 488.548 4.028 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(OC2CCOCC2)c(-c2cncnc2)c1 205922850 CCLWEIZBZDXZJJ-UHFFFAOYSA-N 460.412 4.247 0 1 JIAF C[C@@H]1CN(c2cccc(-c3ccc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)n2)C[C@@H](C)O1 220090854 UBTSEGOKQRUGQQ-ZIAGYGMSSA-N 457.456 4.116 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2Cl)no1 221668192 FIJAWJNDDPPIQM-LYOVBCGYSA-N 464.309 4.318 0 1 JIAF C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H](C[C@H](C)C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 253684850 RLHYVCYVLRHHCK-ASSBKIAESA-N 463.615 4.245 0 1 JIAF COc1ccc(-c2cc(NC(=O)N[C@H](C(=O)O)c3ccc(OC)cc3)c(C(=O)O)s2)cc1 299857978 FXOPHYMTZNLCBI-SFHVURJKSA-N 456.476 4.078 0 1 JIAF O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O)c1cccc(F)c1 473134381 BQJKCILRQIRJHT-VWLOTQADSA-N 481.568 4.281 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(OCCN(C)C)cc3[nH]1)C(=O)OC2 586916241 XDENURDDRKJJBI-SOFYXZRVSA-N 479.577 4.318 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(Cl)nc4[nH]2)cn3C2CC2)C1 587172239 DPIVPPWJASBPLB-ZDUSSCGKSA-N 466.948 4.385 0 1 JIAF C/C=C\C/C=C/CC[C@]1([C@@H]2O[C@@H]2C(N)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341566 ZCFFACYXVUIXIH-HDJDMVTNSA-N 451.494 4.184 0 1 JIAF COc1ccc([C@@]2(CCn3cncn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587344094 VWXPJHGKEGWEFN-AZGAKELHSA-N 459.477 4.476 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccc(O)cc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587406249 AOKGWEYOWUYJPD-UUPLDMHLSA-N 471.509 4.442 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587571728 PDSIVDZRZZBVQN-SHQCIBLASA-N 476.504 4.077 0 1 JIAF CC(C)(C)OC(=O)N1CCO[C@H]([C@@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587583141 QWCAADDFGVDARM-LZCXECNNSA-N 467.518 4.139 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(F)cc21 587736871 XFERUBRGRYMEBD-CHNSCGDPSA-N 467.285 4.453 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587768580 KVOMXLTUGXJALX-FFGDKHQKSA-N 455.368 4.116 0 1 JIAF COC(=O)c1noc(C)c1[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587793143 JZBSYPKEVJCIOL-IPQOISQHSA-N 459.315 4.497 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809861 RILXWUUNOTWYOA-WHEQGISXSA-N 464.331 4.162 0 1 JIAF CC(C)CCSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1 618007424 VIGAFYIAKQVWBP-OAQYLSRUSA-N 465.619 4.492 0 1 JIAF CC(C)(NC(=O)C1(C(F)(F)F)CC1)C(=O)Nc1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 653712769 FHONMXXMJLOINN-UHFFFAOYSA-N 493.436 4.388 0 1 JIAF Cc1[nH]c(C)c([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1I 962705482 NSRQNUWHQCFRQP-DOMZBBRYSA-N 482.215 4.082 0 1 JIAF Cn1ccnc1[C@]1(c2ccccc2Cl)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962706053 WEAZXQXIYOAZHE-FXAWDEMLSA-N 453.823 4.122 0 1 JIAF COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12c1ccc(F)cc1C[C@H]1CCCN12 963106832 NGOHATLWNPOJFK-AIGMYPEUSA-N 488.600 4.211 0 1 JIAF COc1ccccc1N1CCC2(CC1)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N 963147427 XOENZHMWURHCGP-UHFFFAOYSA-N 487.600 4.489 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cc(Cn3cncn3)c(C)cc1C)N(C(=O)c1ccccc1N)CC2 963150331 VIHKZPPUFBXMDM-NDEPHWFRSA-N 497.599 4.331 0 1 JIAF O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cc(C(=O)c2cn(CCO)c3ccncc23)ccn1 1772589122 BOZSLRZTNARHPX-UHFFFAOYSA-N 469.328 4.143 0 1 JIAF [C-]#[N+]c1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(=N)N4)c3)ncnc2c1 1772643898 FXIBSISNODTNIJ-HNAYVOBHSA-N 463.370 4.499 0 1 JIAF Cc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3C(C)C)c(O)n1 1857542405 CPZRQRFSALPFHY-UHFFFAOYSA-N 486.624 4.156 0 1 JIAF C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(C(F)(F)F)cc4)cn3)CC2)n1 1857568597 FZBJCFSKGSGOFW-XJKSGUPXSA-N 476.434 4.466 0 1 JIAF CN1CCN(CCOc2ccc(NC(=O)c3sc4nc(-c5cccs5)ccc4c3N)cc2)CC1 1857633843 PGEGPCIGLVVYHI-UHFFFAOYSA-N 493.658 4.486 0 1 JIAF CC[C@@H](O)COc1cc(O)cc2oc(-c3ccc(O)c(Cc4cccc(O)c4)c3)c(O)c(=O)c12 2356308611 IPFXGLZTGNPXCP-QGZVFWFLSA-N 464.470 4.023 0 1 JIAF C[C@H](CCC(=O)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O)[C@]4(C)C(=O)O 2356646792 PLBUBUFCNAFBIN-RUTKMDGKSA-N 462.627 4.323 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)c(OC)c1 4080548 NWJUBPOJNXWPSX-VPUSJEBWSA-N 473.573 4.438 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4207746 LZCJNPRAGCQTJL-UNMCSNQZSA-N 478.351 4.353 0 1 JIAF CCN(CC)CCNC(=O)c1cnn(-c2ccc(F)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 9227745 ZAPWSUMGWQTODS-UHFFFAOYSA-N 487.620 4.198 0 1 JIAF O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc3c(c1)OCO3)N(c1ncc(-c3cccnc3)cn1)C2 13613021 AKRKBCPZPCYVPG-RUZDIDTESA-N 461.481 4.218 0 1 JIAF NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)cc2-c2ccc(F)cc2)cc1 13761847 AUDIKJKYMGBIIN-UHFFFAOYSA-N 470.913 4.232 0 1 JIAF C[C@H](CN1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1cccc(F)c1 22931014 OSMWOUQXOWZMEO-AUSIDOKSSA-N 464.564 4.190 0 1 JIAF COC(=O)[C@@H](Oc1nc(OC)cc(OC)n1)[C@](C)(Oc1ccc(SC)cc1)c1ccccc1 26254174 RDRXGODJFLFYPJ-ZJSXRUAMSA-N 470.547 4.131 0 1 JIAF O=C(O)CC[C@@H]1CC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21 29128534 VEURZJJLHUQJDJ-LJQANCHMSA-N 497.555 4.308 0 1 JIAF CS(=O)(=O)c1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1 45349230 ZEPNGNWMMYJWPW-UHFFFAOYSA-N 457.379 4.150 0 1 JIAF c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12 49068458 BZSDSYSGDUHDMQ-UHFFFAOYSA-P 496.611 4.281 0 1 JIAF O=C(Nc1ccccc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72178842 OFSGZMLVVWEIEL-AKIFATBCSA-N 472.570 4.452 0 1 JIAF CC[C@@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144460 KRUMRUVGHVRWRZ-YESZJQIVSA-N 456.587 4.498 0 1 JIAF CCOc1ccc(CCNc2ncc(C(=O)NCC3CC3)c(-c3ccccc3F)n2)cc1OC 82151692 NOQXXGQTHANCCL-UHFFFAOYSA-N 464.541 4.484 0 1 JIAF CC(C)NC(=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO 95793616 QNAJOHJXYWJRCR-RUZDIDTESA-N 499.615 4.450 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(Cc2ccccc2)CC1 95793677 XJPFUMPQUSJEKG-XMMPIXPASA-N 476.621 4.177 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1ccccc1OC[C@@H](O)CNC(C)(C)C 100050328 IIDYZUATRJYDDM-PWYRHWPRSA-N 474.598 4.016 0 1 JIAF CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 100777779 SPCSEMLFKVZFJN-BGHAPSBESA-N 490.725 4.055 0 1 JIAF endogenous,in-man C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)cc(N(C)C(=O)N2CCOCC2)c1)c1cnccn1 142651100 NWEZLYUBOKAIPB-QGZVFWFLSA-N 479.968 4.176 0 1 JIAF Cc1cccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCNC(=N)N)CNC3=O)c1 143225816 YJVVLQUVYXOXOT-KRWDZBQOSA-N 471.483 4.187 0 1 JIAF COc1c(CN2CCC[C@H](n3cc(C)c(=O)[nH]c3=O)C2)cccc1Oc1cc(F)cc(Cl)c1 169325517 VUKPKISFEOAHAU-IBGZPJMESA-N 473.932 4.276 0 1 JIAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(-n5ncnc5C)ccn34)c12 169706581 VAIBMKQWAFGBFT-UHFFFAOYSA-N 491.559 4.140 0 1 JIAF CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4C)cc2)CC3)n1 224949820 YRONGIKDOAUNNP-UHFFFAOYSA-N 465.565 4.312 0 1 JIAF CCc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1 225991619 ITOCVTAHTOAABY-LLVKDONJSA-N 450.852 4.051 0 1 JIAF CC(=O)OC[C@]1(O)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CC(=O)O[C@H]1O 238753705 BPTQNEYHUCKNPL-MLCLXLQWSA-N 460.611 4.297 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 255209076 FFQIWNOIOQPRPS-YPQRWMNSSA-N 468.590 4.192 0 1 JIAF C[C@H](NC(=O)N1CCC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261181537 WFHRUGIXXZVKDV-LRXVAGHRSA-N 472.536 4.250 0 1 JIAF Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)c12 473172837 ZAXFYYCHCGZIPG-UHFFFAOYSA-N 459.937 4.064 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)C(C)C)cc1 586932419 FEMWFLMQZMIBBI-IBGZPJMESA-N 469.394 4.181 0 1 JIAF CCOC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959978 MAWAKNHGGBISIN-HVETUWLQSA-N 453.564 4.434 0 1 JIAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587093221 YKSCDTHIEKJSAV-JTQLQIEISA-N 460.865 4.147 0 1 JIAF COC(=O)c1ccc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c2n1 587128951 GFAHWLXDUKIMBH-UHFFFAOYSA-N 492.490 4.061 0 1 JIAF CC(C)(C)c1cccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 587139660 OEJRDGVOCMVYFR-UHFFFAOYSA-N 496.402 4.450 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587142246 PNUSZMGUGDEJPA-GWCFXTLKSA-N 483.331 4.292 0 1 JIAF O=C(COc1ccccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)Nc1ccccc1F 587154883 URVHYAZQRKSHFI-UHFFFAOYSA-N 484.491 4.446 0 1 JIAF COc1ccc(Br)cc1[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538245 DOPLZNUCSIPOOT-PGRDOPGGSA-N 471.259 4.105 0 1 JIAF CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581744 MFNQANZBWHWQRL-PXDATVDWSA-N 456.454 4.458 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(C)c1cccc(Br)c12 587681163 KDGKTFSXXKLNIB-NIVTXAMTSA-N 454.137 4.105 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(C[C@@H](N)C(=O)O)cc2)N1 587745025 IZRPWQXFNHQLFP-MOUXGWKHSA-N 483.381 4.369 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587794866 HVKBMTZIKIIEDV-FATZIPQQSA-N 478.358 4.108 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587852512 MBBDNVWOSFWORU-FYYVMTAXSA-N 454.409 4.742 0 1 JIAF C=C1C=C(n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)N2NC(C(F)(F)F)=NC2=N1 587863970 AJFOMXUHMWWFEE-UHFFFAOYSA-N 456.350 4.430 0 1 JIAF NC(=O)c1cc([C@]2(c3ccc(Cl)cc3Cl)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c[nH]1 962760512 FSTZJZUWYBTFEX-UWJYYQICSA-N 482.289 4.358 0 1 JIAF COC(=O)c1ccc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1I 963113254 QICKZYKLPOTTHI-HNAYVOBHSA-N 451.279 4.327 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CCC(=O)O)c1ccc(F)c(Cl)c1 963136792 GFWQTTFRTNBDSE-YCRPNKLZSA-N 484.933 4.290 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1ccco1)N(C(=O)c1cccnc1NCc1ccncc1)CC2 1772607338 COCWFZSMDJLGQK-RUZDIDTESA-N 470.529 4.487 0 1 JIAF COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)NC(=N)S2 1857557433 HYUOULLGMKCVMR-CWFSZBLJSA-N 452.914 4.157 0 1 JIAF COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(Cl)s2)c1 1857581930 IOGUMCBIYXKSIB-UHFFFAOYSA-N 462.984 4.359 0 1 JIAF CCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)CCC1=O 1857597700 CAIOKAFJOHKEQM-DEOSSOPVSA-N 496.611 4.081 0 1 JIAF CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(=N)[nH][nH]3)CC2)Cc2cc(Cl)ccc21 1911579924 LTOBNYIXGDLZAY-NRFANRHFSA-N 486.451 4.056 0 1 JIAF C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356394451 CKPHIHBBFUKEIW-OQQNJPAMSA-N 492.660 4.326 0 1 JIAF CC(C)=CCCC(C)=CCC[C@@H](C)C=CC(=O)NCCC1=CN(CCCNC(=N)N)CN1C 2356786329 ZYXTZSCLBGQPQI-HSZRJFAPSA-N 458.695 4.077 0 1 JIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccs1 20508061 AQNDTCSNKXPALN-UIOOFZCWSA-N 489.641 4.020 0 1 JIAF CCN1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 22940759 SFPIUNVSVANBEJ-UKILVPOCSA-N 471.020 4.431 0 1 JIAF Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cccs3)c2=O)c2ccccc21 25417887 KKZCLYQSDYCVAS-MSOLQXFVSA-N 458.587 4.273 0 1 JIAF biogenic CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)Nc1cccc(Br)c1 28702126 AHENSJMQEFGFPN-GOSISDBHSA-N 473.327 4.200 0 1 JIAF CCC[C@H](Nc1cncc(-c2ccc(NC(=O)NCCN(C)C)c(OC)c2)n1)c1cccnc1 43062089 FKGYBKHMVLWODZ-FQEVSTJZSA-N 463.586 4.184 0 1 JIAF CN1CCN(c2cccc(N(Cc3cccnc3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1 58583355 ZZCYCEGPUCSXLP-UHFFFAOYSA-N 472.614 4.382 0 1 JIAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCCc3ccccn3)co2)cc1 82069215 PWMHOVNWGVXWFE-HSZRJFAPSA-N 455.514 4.172 0 1 JIAF CC(C)[C@H]1Cn2c(c(NCc3ccccc3F)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206109 YYKADZHDIYFGDG-HSZRJFAPSA-N 458.537 4.413 0 1 JIAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO 95599155 HOUQLVIJHAVUFG-NQHRYMMQSA-N 470.541 4.194 0 1 JIAF O=C(Nc1ccccc1F)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95873877 UUKGUSUARHZAIY-ZNZIZOMTSA-N 460.553 4.344 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@@H]32)cc1 95878299 HNOQQFKVSAASTK-DCEDVJGZSA-N 468.550 4.040 0 1 JIAF Oc1nc(-c2ccc(CCN3CCN(c4nc5ccccc5nc4Cl)CC3)cc2)cs1 98082834 BNCAESZMAFAMKO-UHFFFAOYSA-N 451.983 4.477 0 1 JIAF CC(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 143207832 ZZSFUNHOPNGTQD-UGKGYDQZSA-N 471.450 4.300 0 1 JIAF CC(=O)O[C@H]1[C@H](O)[C@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)OC[C@H]1O 148335798 LIGCKFITVVCGPV-MSJSQDLTSA-N 474.594 4.160 0 1 JIAF COc1cc(OC)c([C@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccccc2Br)[nH]n1 169352580 OLZKKYVFRNLIHH-KBXCAEBGSA-N 488.382 4.009 0 1 JIAF CCOCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169696574 FZVDJKNMPQFWSB-PKTZIBPZSA-N 462.502 4.213 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2cc([C@H](C)N4CCN(C(C)C)CC4)c(C)cc2OCC3)n(C(C)C)n1 204425181 AONHOLGNPLOIDI-FQEVSTJZSA-N 477.657 4.486 0 1 JIAF N#C[C@H]1CCCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1 207307218 RAKDVHGCCKGNID-ZIAGYGMSSA-N 490.614 4.205 0 1 JIAF COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(Cl)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1 220221314 FUXOAMWDPVPAFQ-HXUWFJFHSA-N 496.354 4.340 0 1 JIAF Fc1ccc(-c2csc3ncnc(N4C[C@@H]5C(COCCN6CC[C@H](F)C6)[C@H]5C4)c23)cc1 223011696 SPNRTCSZUUUYDZ-FHWLQOOXSA-N 456.562 4.240 0 1 JIAF OC[C@@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1)c1ccccc1 230565677 PDWKVIUQMFGOPE-HSZRJFAPSA-N 458.541 4.216 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@H]3C(=O)N[C@H](C)CO)ccc2c1 299879387 KQJSVTXTVPXFDH-AGERQMFQSA-N 496.648 4.015 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4oc5c(c4C)[C@H](O)CCC5)nc3c2)cc1 586903374 JXBFPOBQLQRNBV-LJQANCHMSA-N 453.520 4.310 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3ccc(Br)c(C)c3[nH]2)cc1OC 586976779 XTNMJTPNPHHBBB-OAHLLOKOSA-N 455.150 4.462 0 1 JIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2ccnc(Br)c2[nH]1 587167701 QPXAUDJBHAPWDJ-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF CC1=C(c2ccc3nc(-c4ccc(CNC(=O)OC(C)(C)C)nc4C4CC4)[nH]c3c2)NNC(=O)C1 587232391 SOMCCSIJDTYTKB-UHFFFAOYSA-N 474.565 4.283 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CC(=O)Nc3cccc(C)c3C)[nH]c2c1 587239654 UUAYIAIHZJHENZ-UHFFFAOYSA-N 464.547 4.170 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2CC(C(=O)O)C[C@H](C1)C21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596126 RBGBACDSGVNZIC-FLNQQARNSA-N 495.528 4.070 0 1 JIAF COC(=O)C[C@]1(c2cncc(Br)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587678352 CJMOZTYLFAFNBZ-XTZNXHDOSA-N 472.152 4.087 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(c3ccc(F)c(F)c3)N=C2C(=O)O)N1 587724421 HVDCNEGVKCWTCC-FVINQWEUSA-N 466.257 4.070 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(F)c(Br)cc12 587729160 GIQWBPKXGKKYFL-IWEMQMMOSA-N 458.100 4.220 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(CO)N(C)C=C2OCc2ccccc2)N1 587761189 TVBAZCLFBNHPGA-NPMXOYFQSA-N 459.359 4.198 0 1 JIAF COc1ccc(/C=C/[C@]2(C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587804526 BQGMXBPNCQACMM-HYNADRHDSA-N 450.304 4.133 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(O)cc1C(=O)c1ccc(O)cc12 587834135 RBBPXYPGHDZGRK-BSNNYGBQSA-N 454.295 4.370 0 1 JIAF Cc1cc(Br)ccc1[C@@]1(CCCCC(=O)O)NCCc2ccc(C(=O)N(C)C)cc21 962927044 DKSABPBYFJKROR-XMMPIXPASA-N 473.411 4.494 0 1 JIAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(Cl)cc1OCC(=O)O 963190575 WQEXMSIJPMVPRX-SGTLLEGYSA-N 494.249 4.173 0 1 JIAF C[C@]1(Cc2cccc(C(=O)O)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963420558 WSNGMLQCGJUVKA-FIPFOOKPSA-N 468.509 4.476 0 1 JIAF COc1ccccc1N1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)c(Cl)c3)n2)CC1 1772574469 NKKNGELLXVETMM-UHFFFAOYSA-N 489.403 4.139 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@H](C[C@H]1C=CN(Cc3cccc(Cl)c3)C=C1C(N)=O)C2 1772638064 JEGKSGQGZBQTIZ-SJLPKXTDSA-N 452.938 4.117 0 1 JIAF C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccncc4)ccc23)c(OC)cc1N(C)CCN(C)C 1772638745 ZNDOYFXWRJGTJT-UHFFFAOYSA-N 485.592 4.499 0 1 JIAF CC(C)N1CCc2c(sc(NC(=O)CCN3C(=O)C=CC3=O)c2-c2nc3ccccc3s2)C1 1857602637 WXBHNBWBOJZZAL-UHFFFAOYSA-N 480.615 4.045 0 1 JIAF CC1=C(C2=CCNCC2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21 1857614084 NCPOITJXVCKGQB-MHZLTWQESA-N 450.554 4.499 0 1 JIAF COc1ccc(O)c(/C=C(/C(=O)N2CCN(c3ncccn3)CC2)c2cccc(C(F)(F)F)c2)c1 1857639991 SSGDVKBYZBVADC-LTGZKZEYSA-N 484.478 4.099 0 1 JIAF Cc1oc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C(=O)NCCO 1857650109 JQYXVQFHZOUAKO-UHFFFAOYSA-N 470.888 4.368 0 1 JIAF C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@@H]1CC[C@H](O)[C@H]2CC(=O)NCc1ccco1 2356475275 VVOQUOYGZOPTET-MXYDNHFTSA-N 467.606 4.464 0 1 JIAF CC(=O)OC[C@H](C)c1cc2c(c(OC(C)=O)c1OC(C)=O)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2 2356606270 JATPQGUSPSEPTC-LHFVIUMPSA-N 460.567 4.250 0 1 JIAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4ccc(O)cc4)OC[C@H]23)cc2c1O[C@H](c1ccc(O)cc1)[C@@H]2CO 2356684564 RTNCSBDPDVORAW-FQKQELJYSA-N 476.525 4.391 0 1 JIAF C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@@H]2[C@H]1O 2356811729 BQHVITXVPAMXAJ-NMDRQJJXSA-N 469.670 4.222 0 1 JIAF CC[C@H](C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 2100353 CDXWRRZCXWBXLB-IUZBSBKLSA-N 466.379 4.414 0 1 JIAF biogenic CC(C)[C@@H](C(=O)NCc1ccccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2127472 KTCXMOMIASAOKU-HFZDXXHNSA-N 478.980 4.198 0 1 JIAF biogenic CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4051559 YHCYCASNFIEUML-SCCXYENXSA-N 475.383 4.073 0 1 JIAF Cc1noc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O 13817714 AEHRNUUXNPGMHM-KRWDZBQOSA-N 476.316 4.276 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3CO[C@H](O)[C@@H]32)OCO4)cc(OC)c1O 26739266 MHPBLSKQDOZLPM-OCHYCKBXSA-N 495.503 4.157 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1 28898330 VZPDFSOLBKFEDK-AWEZNQCLSA-N 495.981 4.342 0 1 JIAF Cc1cc(CNC(=O)c2cc(-c3ccc(N4CCCC4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O 38310496 JPQLNXQUXRQYHE-UHFFFAOYSA-N 476.577 4.168 0 1 JIAF CCCN(C[C@@H]1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 40420350 UFSULTLEIKMZQU-NVXWUHKLSA-N 453.533 4.366 0 1 JIAF COc1ccc(Nc2nccc(N3CC[C@@H](NC(=O)[C@@H](C)c4ccc(Cl)cc4)C3)n2)cc1 45187527 AWHUSUBHSSDULE-OXJNMPFZSA-N 451.958 4.381 0 1 JIAF COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1N1C[C@@H](C)O[C@H](C)C1 45259706 ZQFGBSVVECFWRT-CHWSQXEVSA-N 467.517 4.061 0 1 JIAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc(Cl)ccc2[nH]1 45287759 UCTGCXLZVIVMAQ-JOCHJYFZSA-N 461.905 4.499 0 1 JIAF COc1cc2nc(N3CCN(C)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82136469 QRPWEJCUUWOBJK-UHFFFAOYSA-N 461.488 4.030 0 1 JIAF O=C(NCc1ccccc1C(F)(F)F)c1cnc(N2CCOCC2)nc1-c1ccccc1F 82150510 WUJNHEJCZLEXRW-UHFFFAOYSA-N 460.431 4.068 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)Cc2ccccc2OC)C1 82198881 SDSYURZOOABVNB-TZYHBYERSA-N 456.558 4.040 0 1 JIAF O=c1c(NCc2ccsc2)c2n(c(=O)n1CC1CCCCC1)C[C@H](Cc1ccccc1)N2 82224124 YWCKICPZFAECQT-NRFANRHFSA-N 450.608 4.301 0 1 JIAF O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccc(Cl)cc2s1 84706931 FSSRAFPHUWDGAZ-UHFFFAOYSA-N 456.940 4.462 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCC1)[C@@H](C)CO2 95686906 CQITZGJAEAORKT-RNHFSVANSA-N 488.673 4.214 0 1 JIAF O=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1cc2cnccc2[nH]1 96282774 MIJPIGVAPZFSNO-UHFFFAOYSA-N 459.449 4.345 0 1 JIAF Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(C)c(S(C)(=O)=O)c1 96929267 SNOKTRLAIMDZAK-SIKLNZKXSA-N 455.624 4.022 0 1 JIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(C(F)(F)F)nc4)c3)ncnc12 114348303 XZHGTQKZIVZJHA-UHFFFAOYSA-N 466.423 4.007 0 1 JIAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1ccccc1-c1ccc(Cl)c(Cl)c1 148409257 JGYVPMJDYWSSHY-UHFFFAOYSA-N 457.360 4.109 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCO 169695246 LVIQIWFYDXOMFV-GOTSBHOMSA-N 463.555 4.285 0 1 JIAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@@H]1c1ccccc1OCCO 169695899 YSFKDHXDCZEENM-JWQCQUIFSA-N 461.514 4.206 0 1 JIAF Cn1cc(C(=O)c2cncc(NC(=O)Cc3cccc(SC(F)(F)F)c3)c2)c2cncnc21 169707736 MPYKSBAKRUQDMR-UHFFFAOYSA-N 471.464 4.387 0 1 JIAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@H](CCO)C3)cc2F)cc1F 224758854 HILYCJVEVDWHRY-MRXNPFEDSA-N 473.545 4.059 0 1 JIAF C[C@H]1C[C@H](O)C2=C(CCC(=O)[C@]2(C)COC(=O)CCc2ccc(O)cc2)[C@]1(C)CCC1=CC(=O)OC1 238732324 PALAAJUOUBMTDY-SFZMJWEHSA-N 496.600 4.204 0 1 JIAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@H](C)[C@@H]21 253654671 AEFCHFDXZTVNCV-QWPIXOLCSA-N 454.548 4.378 0 1 JIAF N#Cc1ncc2nc1OCCC=CCOc1ccc(CCCO[C@H]3CCCCO3)cc1NC(=O)N2 253656195 USWZBRIDHWDDCN-QHCPKHFHSA-N 479.537 4.186 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3cc(Br)c(Br)cc3[nH]2)CC1 586952331 ILEYYMJYXMAECP-UHFFFAOYSA-N 465.211 4.007 0 1 JIAF CCOc1cc2oc(=O)c(-c3nc4cc(OCCN(C)C)ccc4[nH]3)cc2cc1Br 586999374 YUUWITMPUGXPJF-UHFFFAOYSA-N 472.339 4.438 0 1 JIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5nc(Cl)c[nH]c-5n4)c3n2)cnn1C 587129406 JIPSIKSCPWDBOE-UHFFFAOYSA-N 469.887 4.275 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(Br)c(O)c2[nH]1)c1ccc(F)cc1 587170221 PEQJILLSGKOWPD-QGZVFWFLSA-N 476.327 4.238 0 1 JIAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)C1 587344787 NQKMNAOIVOQGFX-BVAGGSTKSA-N 482.552 4.346 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(I)c1O 587570272 OALZISMRBLHRBX-UZLBHIALSA-N 460.223 4.405 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2CC(C(=O)O)C[C@H](C1)C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596129 RBGBACDSGVNZIC-OREZVKGZSA-N 495.528 4.070 0 1 JIAF CC1(C)C(=O)Nc2ccc([C@]3(CCC(=O)O)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc21 587597426 UJSNXKQEHBLSIQ-AMGIVPHBSA-N 473.481 4.344 0 1 JIAF CCOC(=O)CC[C@]1(c2cc(F)ccc2F)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962629999 IYKBPOXOVZPAFK-IIBYNOLFSA-N 473.394 4.049 0 1 JIAF Cn1cc(C(=O)Oc2ccc([C@@]3(C)N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)cn1 963192996 QBDGCKATAPXNLL-DENIHFKCSA-N 493.869 4.174 0 1 JIAF Cc1c(O)ccc2c1[C@@](c1ccccc1)(c1ccccc1CN1CCSCC1)N[C@H](C(=O)O)C2 963505548 BWEZURJQAYPAMK-RBJSKKJNSA-N 474.626 4.140 0 1 JIAF Cc1c(OS(=O)(=O)O)cc(C=CC=CC=CC=Cc2[nH]ccc2Br)oc1=O 2356866629 WGSVVLFQXKDXBC-UHFFFAOYSA-N 454.298 4.059 0 1 JIAF CC1CCN(CC[C@@H](C)N(C)S(=O)(=O)c2ccc(Br)c(Br)c2)CC1 1487241 UJQYOAOHDMKAOJ-CQSZACIVSA-N 482.282 4.343 0 1 JIAF CC(C)N(C)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1 2499588 HOONJRIGTJOQTC-UHFFFAOYSA-N 457.962 4.065 0 1 JIAF CC(C)(CCCCOCCc1ccccc1N)CNCCc1ccc(O)c2[nH]c(=O)sc12 13524245 RXYUHDPRDUNKDF-UHFFFAOYSA-N 457.640 4.465 0 1 JIAF CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O 26771631 OKQNFQFFQWGQMG-QFQXNSOFSA-N 461.562 4.060 0 1 JIAF biogenic O=C(Nc1ccc(C[C@H](NC(=O)[C@H]2CCc3ccccc3C2)C(=O)O)cc1)c1ccnc2ccccc12 29405790 AWURQWKFIPTTCJ-CUNXSJBXSA-N 493.563 4.404 0 1 JIAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(Nc4ccccc4)nc3[C@H](C)[C@H]2[C@@H]1O 36355092 VAODGDRISISYGZ-ZSKKCRRRSA-N 457.640 4.338 0 1 JIAF biogenic Cc1cc(C(F)(F)F)n2nc(C(=O)N(Cc3cncn3Cc3ccccc3F)CC3CC3)cc2n1 45187356 NTPQYPFFOIGZSJ-UHFFFAOYSA-N 486.473 4.493 0 1 JIAF CN1CCN(C2(CN(Cc3cc4ccccc4n(C)c3=O)C(=O)C3CCCCC3)CCCCC2)CC1 58506257 PJVMTTZJMVQBDL-UHFFFAOYSA-N 492.708 4.398 0 1 JIAF COc1c(N2CC[C@@H]([C@@H](C)NCC3CC3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71317490 JCMPHXWNJPFEFL-TZMCWYRMSA-N 472.586 4.014 0 1 JIAF O=C(NCCCNCCCCCCNCCCNC(=O)Nc1ccccc1)Nc1ccccc1 72104637 FOXMALWTXHRVEC-UHFFFAOYSA-N 468.646 4.150 0 1 JIAF COc1ccnc(C[S@@](=O)c2nc3cc(NC(=O)C4CC4)c(Oc4ccccc4)cc3[nH]2)c1OC 72173410 PUNJANIVVDDUPJ-DHUJRADRSA-N 492.557 4.424 0 1 JIAF CCCCOC(=O)COC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081628 HZJJSFFSVCYWTK-NRFANRHFSA-N 464.518 4.234 0 1 JIAF C[C@H]1CCCN1c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1 82231339 XHUHWGDXTKHAQN-INIZCTEOSA-N 469.973 4.209 0 1 JIAF CCCC(CCC)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 95577778 GKWFOFUYQUJGEO-UHFFFAOYSA-N 457.546 4.039 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95663759 YJDVPIUPODSEFW-UMEGOILYSA-N 473.658 4.421 0 1 JIAF O=C(O)CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@]1(c1ccc(F)cc1)CO2 100756637 VFXVPEFNCAQRIE-YUTGCNEPSA-N 491.556 4.170 0 1 JIAF Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2cccc(Cl)c2)cc1 101520888 GBHWTEZJSBLOAL-FDFHNCONSA-N 462.889 4.398 0 1 JIAF COc1cc(C)nc2n/c(=N/C(=O)c3c(-c4ccc(Cl)cc4Cl)noc3C)sn12 103184314 URWMGSJCSABJRL-PYCFMQQDSA-N 450.307 4.119 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1 114600887 XKMZCZXGCDUIMM-UHFFFAOYSA-N 486.688 4.392 0 1 JIAF COc1cc(CN(C)C)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1 146073432 BJUCVCSXUWWCCG-UHFFFAOYSA-N 453.930 4.322 0 1 JIAF CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]cc(C=O)c23)c1 146762646 PIYYLEJFMPDENK-UHFFFAOYSA-N 487.484 4.178 0 1 JIAF C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1 147041368 GETLWSOEMZFCBU-SNVBAGLBSA-N 452.857 4.289 0 1 JIAF NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2 165820934 PECDXCMOJNLSKS-UHFFFAOYSA-N 479.874 4.316 0 1 JIAF C[C@H](NC(=O)c1cnn(C)c1Cl)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709530 MNHUERDNCXYXAW-JTSKRJEESA-N 496.011 4.406 0 1 JIAF C[C@H]1CCCN(Cc2cc(CN3CCC[C@@H](C)C3)cc(CN3CCC[C@@H](C)C3)c(=O)c2O)C1 253679342 UAMPJSDMHKPUDU-ZLNRFVROSA-N 455.687 4.448 0 1 JIAF CCCCCN(C)C(=O)c1coc([C@@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@H]3CC[C@H]2O3)n1 261099301 FYKCCCZUJJEMQA-VDEHWKIFSA-N 454.567 4.458 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299879392 KQKPBYRRLIWONW-YYTDSSBASA-N 459.949 4.057 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299883543 RNBVAFMWHKQMFX-NMFRZSGGSA-N 458.643 4.133 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccc(F)cc1 587171343 WHAKCRWUFTUBLH-KRWDZBQOSA-N 453.392 4.326 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCO3)OCc1ccccc1 587205126 XWIRAWBUFANPNK-NRFANRHFSA-N 473.485 4.393 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343787 DNRDPNCCPKCLDV-IGKIAQTJSA-N 473.456 4.399 0 1 JIAF CCOC(=O)c1nn(C)c2c1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344135 VZJIIYWGEBBICN-CPJSRVTESA-N 450.466 4.032 0 1 JIAF CCOc1ccc(-c2nn(C(=O)CN(C)C(=O)OC(C)(C)C)c(=O)c3ccccc23)cc1OCC 587670843 ITCCYQTVRXENRR-UHFFFAOYSA-N 481.549 4.368 0 1 JIAF CCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587688604 YNWABEJHLFRIGJ-OVWNDWIMSA-N 468.164 4.495 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)OC(C)(C)C)(C2CCOCC2)N1 587752590 DSUHCJBWNWUVTP-LRTDBIEQSA-N 457.384 4.269 0 1 JIAF CCOC(=O)C[C@]1(CNC(=O)OCc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758069 WWARABWCFPTBNM-NPMXOYFQSA-N 493.373 4.197 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(C)(=O)=O)c(Br)c2)N1 587852238 ZDCMHHYISPFZNR-HUTHGQBESA-N 477.193 4.378 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1nc(C(F)(F)F)c2c1CCC2 587868515 NXFBDUNTEJSZNX-UHFFFAOYSA-N 459.350 4.017 0 1 JIAF CCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cc21 653870748 QWAJXFONTVTMLU-UHFFFAOYSA-N 490.029 4.438 0 1 JIAF CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CCC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962920208 DHIZHEJOZHFFKX-CUNXSJBXSA-N 476.529 4.177 0 1 JIAF CN1CCC2(CC1)C[C@@]1(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)c1ccccc1O2 963191840 ZILDIGMXUWJXMT-GAJHUEQPSA-N 480.914 4.448 0 1 JIAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCCC3)n2)cc1 1857548682 DCHPCNJJRUXWSU-UHFFFAOYSA-N 452.603 4.381 0 1 JIAF COc1ccccc1C1CCN(c2nc(C3CC3)nc3c(F)cc(N(C)CCO)cc23)CC1 1857593722 HAYILJUSPUGKGI-UHFFFAOYSA-N 450.558 4.467 0 1 JIAF C[C@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]23CC[C@H]1COC3=O 2356469938 ICYLFQBETKCDHZ-IDRBYVTOSA-N 486.693 4.485 0 1 JIAF C[C@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@@H]3[C@@]2(C)O)OC1(C)C 2356504850 HPHXKNOXVBFETI-GCFPSASQSA-N 462.671 4.268 0 1 JIAF C[C@@H](CCC(=O)NCc1ccco1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356620365 OWWWDLMFDAWDJU-CRCJLZMDSA-N 487.681 4.274 0 1 JIAF Cc1cc(NC(=O)C2=CC3=N[C@@H](c4ccc(Cl)c(Cl)c4)C[C@@H](C(F)(F)F)N3N2)no1 100445308 GXVBZFUYFUYVNP-OCCSQVGLSA-N 460.243 4.407 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCOc1ccccc1 4296771 ZXIDJBVFXAEYCG-VPUSJEBWSA-N 490.556 4.390 0 1 JIAF COc1ccc(-n2nc(C(=O)N3CCCCC3)c3c4ccccc4n(C)c3c2=O)cc1Cl 8596338 IMFUYARMQGGZSN-UHFFFAOYSA-N 450.926 4.166 0 1 JIAF COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)noc1C 9837845 WZGFIYWIEYJRBB-UHFFFAOYSA-N 463.943 4.096 0 1 JIAF O=C(O)Cc1ccccc1OCC[C@H]1Oc2ccc(C(=O)O)cc2N(Cc2ccc(Cl)cc2)C1=O 12358478 QOIYHXFMAHMQBD-HSZRJFAPSA-N 495.915 4.429 0 1 JIAF COc1c2c(c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c13)O[C@@H](C(C)(C)O)[C@H]2O 13376312 PIVLHMBRCYLGSY-WNCULLNHSA-N 472.493 4.265 0 1 JIAF biogenic Cc1cc(C)c(OC(N)=O)c(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl 13801652 ZXLDPDZWYXSDKQ-UHFFFAOYSA-N 498.970 4.134 0 1 JIAF CC(C)C[C@H](C(=O)NCCc1ccccc1F)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15956709 XFVYGPGMASJUSM-QDPGVEIFSA-N 490.579 4.116 0 1 JIAF biogenic CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN([C@@H](C)c2ccc(Cl)cc2)CCO1 27712127 OZAYWKZPGNMCFA-YOEHRIQHSA-N 452.382 4.166 0 1 JIAF CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC)n(C)n1 29062514 JDXWPKWIWHWDGL-UHFFFAOYSA-N 462.937 4.056 0 1 JIAF CC1=CSCC(=O)N1[C@H]1C[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](COC(=O)c2ccc(C)cc2)O1 29341186 QEYMDJSYELLUQJ-CQOQZXRMSA-N 481.570 4.238 0 1 JIAF CC(C)[C@]1(C(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)CC[C@@H](NC2CCOCC2)C1 34662602 VLVHUCXXQLQUHE-YKSBVNFPSA-N 467.576 4.318 0 1 JIAF CNC(=O)c1ccc([C@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1 45317091 ZMIMAIBJSBVNHC-KCZVDYSFSA-N 489.494 4.495 0 1 JIAF Cc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1 49069943 SXIMWTLGTMJJMZ-UHFFFAOYSA-N 478.604 4.272 0 1 JIAF O=C(C[C@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 49113067 DRDSZZCLAHXSAE-MQFKZAGTSA-N 454.954 4.103 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)[C@@H]3C[C@H]3C(=O)O)c2)n1 62224415 BIIVSPRYJBILCM-WOJBJXKFSA-N 475.549 4.151 0 1 JIAF COc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N 66259238 ACHCHZWWPXHTMK-DHIUTWEWSA-N 452.482 4.314 0 1 JIAF COc1ccc([C@H]2CN(CCCN3CCCC3=O)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1 71329217 LXUYAULCTIKKQB-GBXCKJPGSA-N 470.013 4.405 0 1 JIAF COc1ccc(C(=O)Nc2ccc(OC)cc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 73196132 SQFMGRZZHHSOMM-UHFFFAOYSA-N 488.588 4.350 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccccc1OCC 82214181 BILJWSWLVADQSR-AWRZONTFSA-N 480.605 4.210 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(C)c2oc(=O)c(-c3ccc(OC)cc3)cc2c1 95593470 NTKNIUVPIVODIB-NRFANRHFSA-N 464.543 4.133 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95702307 TYQSKLCUUHTQPV-BVFVYWQFSA-N 477.580 4.240 0 1 JIAF C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95899538 SOHVPPIHHSDNMV-ACIXWCJESA-N 493.604 4.013 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=CC(=O)OC2(C)C)C2=CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]21C 100779622 VIZDPIMTQWFZEF-OAYKESRPSA-N 496.556 4.207 0 1 JIAF endogenous,in-man COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1OC 102786738 OXKGAIMCEBOHED-JOCHJYFZSA-N 487.556 4.452 0 1 JIAF O=S(=O)(c1ccc(-c2nnn[nH]2)cc1)N(CC1CC1)c1sc2ccccc2c1Br 115230820 CFVAQJFDHYNRMH-UHFFFAOYSA-N 490.408 4.449 0 1 JIAF Cc1ccc(-n2nc(-c3ccc(S(=O)(=O)C4CC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1 145887842 SWLNQZSFWLGAOV-UHFFFAOYSA-N 498.568 4.079 0 1 JIAF COc1ccc([C@@H]2/C=C/CN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2cccc(F)c2)cc1 169295611 QZHHNLYINPZOFI-KCROQMHPSA-N 494.588 4.473 0 1 JIAF CC(C)n1cc(C(=O)c2cnc(O)c(NC(=O)Cc3ccc4cccnc4c3)c2)c2cncnc21 261119972 JJZVRBSCHLXCFT-UHFFFAOYSA-N 466.501 4.073 0 1 JIAF C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@H]1OCC3=C4CC(C)(C)C[C@H]4[C@@H](C)[C@H](O)C[C@]31O)c1ccc(O)nc1C2 299828907 SJYVGYLWIJIYHJ-RIHXBVQCSA-N 492.660 4.262 0 1 JIAF CCCCCOc1cc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2cc1Br 586931856 MQGGZTTUJDPJBH-UHFFFAOYSA-N 456.362 4.405 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3ccc(Br)c(F)c3[nH]2)cc1OC 586975051 JOCBPRQDOKWXIZ-AWEZNQCLSA-N 459.113 4.292 0 1 JIAF Clc1ccc(C2=C[C@H](c3nc4c(I)cnc(Cl)c4[nH]3)ON2)cc1 587077719 YTHYLHZONNNEEV-LLVKDONJSA-N 459.074 4.486 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(Cl)nc4[nH]2)cn3C2CC2)CC1 587173616 YEGPRXNLYXIMGQ-UHFFFAOYSA-N 466.948 4.209 0 1 JIAF CNc1nc(N)c([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587371717 CWCHBKONMSGMPR-CJFMBICVSA-N 461.518 4.914 0 1 JIAF COCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(Br)cc21 587545407 LXUGPNKHZDBXGL-RDPSFJRHSA-N 496.313 4.005 0 1 JIAF O=C1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(Br)cc2O1 587546079 NRGGNFCVMNEKLE-SIKLNZKXSA-N 453.244 4.321 0 1 JIAF Cn1c(CO)cnc1SC[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567757 BXUHTPPIPSNHJK-BKMJKUGQSA-N 492.528 4.407 0 1 JIAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587593878 FQBNPOOWJYCVDR-WNCULLNHSA-N 476.481 4.170 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3c(C)nc4sccn34)c(=O)c3ccccc23)c(O)c1 587668747 DJHOLJSIQOETLC-UHFFFAOYSA-N 473.558 4.321 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(C(F)(F)F)n(C)n3)c(=O)c3ccccc23)cc1OCC 587670110 ZRIQSFISEJIZHS-UHFFFAOYSA-N 486.450 4.302 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587760209 JOIZAFWEVJGOEK-ZKCQSVRFSA-N 485.394 4.138 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1ccnn1Cc1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623493 DTKGWTBDTNNOQW-BJKOFHAPSA-N 475.545 4.470 0 1 JIAF CCOC(=O)[C@@]1(c2ccc3ccccc3c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696054 JYXLFIXHWZNXEA-REWPJTCUSA-N 461.411 4.403 0 1 JIAF CCOC(=O)c1ccc([C@]2(c3cccc(CN4CCC4)c3)NCCc3c2c(C(C)C)nn3C)cc1 962923169 YLDWQMJWKJCDSK-GDLZYMKVSA-N 472.633 4.364 0 1 JIAF COC[C@@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963062730 GVRVNVARDBRRQE-BCQCSXDESA-N 480.561 4.055 0 1 JIAF COC(=O)CC[C@@]1(c2ccc(Cl)cc2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963148362 PYVMHTIKTJQHHB-KSFYIVLOSA-N 480.970 4.240 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cn(C)nc1C(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963775525 JMZMHHOAXGACRS-QHCPKHFHSA-N 494.498 4.213 0 1 JIAF COc1ccccc1-n1c([C@H](CC(C)C)NS(=O)(=O)c2ccc(N)cc2)nc2ccccc2c1=O 1772601158 AUIGUSRCLXFESW-QFIPXVFZSA-N 492.601 4.042 0 1 JIAF CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2[C@@H]1C 1772636329 ARTKLIDEGICUHA-HNNXBMFYSA-N 459.541 4.089 0 1 JIAF Cc1ccc(-c2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1 1857577466 CYELEOVFHPBFDO-IZZNHLLZSA-N 497.551 4.185 0 1 JIAF FC1(F)CCC(N=c2nc(-c3cccc(Cl)n3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)CC1 1857770414 UIBBMCJNFUASJY-UHFFFAOYSA-N 458.891 4.410 0 1 JIAF O=C(N[C@H]1C[C@H](c2nnc(-c3ccccn3)n2-c2ccccc2F)C1)c1ccnc2cc(F)cnc12 1911573394 XBMLIULZOSKFDL-JCNLHEQBSA-N 483.482 4.227 0 1 JIAF COc1ccc(-c2noc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2[C@@H](C)O)cc1 2356290589 XBPQTWBKHYVOHY-OAHLLOKOSA-N 475.467 4.385 0 1 JIAF CC(=O)OC[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3[C@H](O)[C@H](OC(C)=O)[C@@H]21 2356525437 OZYYCTBJFDZUPF-HEXNFIEUSA-N 460.567 4.341 0 1 JIAF CC=C1[C@H]2C=C(C)C[C@@]1(N[C@@H]1OCC3=C4CC(C)(C)[C@H](O)[C@@H]4[C@@H](C)CC[C@@]31O)c1ccc(O)nc1C2 2356722753 OYEWBWVWUDMBPW-VXSKNTFKSA-N 492.660 4.262 0 1 JIAF COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCCC[C@H]2C)n1 4102028 MMMYILSKKOGDDD-OAHLLOKOSA-N 485.528 4.126 0 3 JIAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3cc(Cl)ccc3c(=O)n2-c2cc(Cl)ccc21 61931321 GPPJKPGQBZNYFS-LJQANCHMSA-N 452.297 4.425 0 3 JIAF COc1ccc(S(=O)(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2ccc(-c3cccc(F)c3)cc2)cc1 72136348 MUNRZMIJEDCWTP-MZBJOSPHSA-N 482.577 4.499 0 3 JIAF CCCOc1ccc([C@H]2CN3C(=O)CN(C4CC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2161244 ZJANAWUYRPPKFZ-PIIWDFAUSA-N 473.573 4.159 0 1 JIAF biogenic COc1c(-c2ccccc2)oc2c3c(ccc2c1=O)OC(C)(C)[C@H](OC(C)=O)[C@H]3OC(C)=O 13480488 DAEKLSRTBVWKGC-LADGPHEKSA-N 452.459 4.176 0 1 JIAF biogenic COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 13480496 WFAOFDKMYNXISN-BJKOFHAPSA-N 452.459 4.176 0 1 JIAF biogenic C[C@H](NC(=O)[C@H](NC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1)c1cccc(Br)c1 13489422 CYHCXTJUTDNJEJ-YCRPNKLZSA-N 494.393 4.473 0 1 JIAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(C)c2)cc1 13740963 LCTRHYXOTRTJQR-MHZLTWQESA-N 460.482 4.139 0 1 JIAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)Nc2ccccc2)cc1 13746859 KEBMJEIVAFVSMB-NKKJXINNSA-N 460.486 4.497 0 1 JIAF NC[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1 13975101 QUVLOFNDTLPRMU-HSZRJFAPSA-N 497.108 4.200 0 1 JIAF COC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc([C@@H](C)COC(C)=O)c(OC(C)=O)c(OC(C)=O)c12 14774254 ZRBHPNFSZQKZEK-UPSBZIQUSA-N 488.577 4.387 0 1 JIAF biogenic O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccsc1 27630074 ACDBMEDURZZSLX-UHFFFAOYSA-N 472.058 4.189 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1 28706568 AUKBKFRDOYNAJZ-RPWUZVMVSA-N 480.586 4.053 0 1 JIAF C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O 28884387 PWRRUNHUWZYATQ-KRWDZBQOSA-N 453.970 4.131 0 1 JIAF CO[C@]1(C)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1 40917876 JDCYSXQYWOYDRV-PXDATVDWSA-N 498.942 4.280 0 1 JIAF CC(=O)Nc1ccc(OC(=O)CNC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)c(C)c2)cc1 45371410 NHPSRTIFNNDGNK-UHFFFAOYSA-N 486.450 4.446 0 1 JIAF Cn1cnc2c(NCCCN)nc(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)nc21 49047945 DNGLOROGIVIBKN-UHFFFAOYSA-N 450.934 4.088 0 1 JIAF CN1CCN(C(=O)C(CN)(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)CC1 66076948 QSKDCDXNVDSXTJ-UHFFFAOYSA-N 487.488 4.229 0 1 JIAF COc1ccc([C@@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2C(=O)c2cccs2)cc1 72120523 YINQEOZMVIHPFU-RJGXRXQPSA-N 478.549 4.344 0 1 JIAF COc1ccccc1N1CCN(CCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1 73170060 GWFJXAOTVGORMU-UHFFFAOYSA-N 498.627 4.045 0 1 JIAF N[C@@H](CC(=O)O)C(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1 73197651 RAYUKQQMIWAHLD-SFHVURJKSA-N 476.533 4.318 0 1 JIAF COc1cc2nc(NCc3cccc(C(F)(F)F)c3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130464 VUGGVQLNXSURIB-QGZVFWFLSA-N 489.498 4.359 0 1 JIAF Cc1ccc(CCNc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccco3)n2)cc1 82142771 RXTOJDMAJLPXCW-UHFFFAOYSA-N 456.502 4.358 0 1 JIAF CCCCNc1ncc(C(=O)NCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144209 BELFMTWZEPRCTP-UHFFFAOYSA-N 450.539 4.311 0 1 JIAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cccc(C)c1 82145948 SPIBFRMVBKOCLL-UHFFFAOYSA-N 471.605 4.091 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2ccc(Cl)cc2)C(C(=O)O)=CN1 84653016 XARRKQQSGMKEIY-AQDCRGGLSA-N 469.921 4.125 0 1 JIAF COCC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2 95560210 DRRMNNYZTQPCTA-UHFFFAOYSA-N 456.486 4.247 0 1 JIAF O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95599801 PMMZXIZMKPITAD-VWEFUHOQSA-N 467.613 4.246 0 1 JIAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874887 HAPGOKOCJKGODP-CUYJMHBOSA-N 468.644 4.029 0 1 JIAF Cc1ccccc1NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCC4)cc3C(=O)N2C)O1 95891921 MACJHOQGZKCZHJ-JHMXWDHMSA-N 491.588 4.143 0 1 JIAF CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO 95899045 FEKMHVLVYAIVTJ-MFEFFIJZSA-N 467.532 4.102 0 1 JIAF CC1(C)CC(=O)C(C(c2ccc(O)c(Br)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 100577577 LKCUFOYRFPLSLC-UHFFFAOYSA-N 463.368 4.387 0 1 JIAF C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)C(=O)O 137742905 CNWPIIOQKZNXBB-KHXADGJHSA-N 450.660 4.475 0 1 JIAF N#Cc1nc(C(=O)NC[C@@H](C(=O)O)c2ccccc2F)c(O)c2ccc(Oc3ccccc3)cc12 146753878 RRUOOJXGLKPFSE-HXUWFJFHSA-N 471.444 4.342 0 1 JIAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@H]1N2CCF 169983080 YSSRHJJPMMULOU-DRVVJHQWSA-N 482.228 4.089 0 1 JIAF O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1 205237043 FXZCBPORQDEBAL-KRWDZBQOSA-N 452.335 4.476 0 1 JIAF CC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 219868739 ZJBLFHZNEUTZMP-SFHVURJKSA-N 472.936 4.150 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Br)cc2)cs1 221665002 DIUJFHLCTQVPQN-XHBSWPGZSA-N 490.383 4.242 0 1 JIAF N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1 261181031 WCWLNMZXDGBSSK-MEMLXQNLSA-N 473.577 4.014 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nccc(Br)c4[nH]3)cc2)cc1 586943691 FCDSQUBLWPVPAB-UHFFFAOYSA-N 485.363 4.069 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(Br)cnc(Cl)c4[nH]3)CC2)cc1 586954307 AUFLXLQVJADQKB-UHFFFAOYSA-N 469.792 4.251 0 1 JIAF CCCOc1cc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2cc1Br 587127029 KVXRXDXYLXYNOF-UHFFFAOYSA-N 464.263 4.470 0 1 JIAF Fc1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)nc1Br 587154548 AMZKQXDARMAIRW-UHFFFAOYSA-N 450.891 4.447 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cc(O)ccc4OC(=O)[C@@H]1[C@@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587453033 NCJIDHPFHYMTIR-NCIXCNSDSA-N 484.504 4.342 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583072 QBCDFHZIRYPBKY-CLQOQPCJSA-N 497.544 4.303 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)Oc3cc(Br)ccc32)N1 587683470 NKNAZLYXOIIDSI-AYLIAGHASA-N 483.131 4.489 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cn(C)c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587758990 RNPQPADGEHCABJ-ZLOXQWCVSA-N 473.342 4.255 0 1 JIAF CC[C@]1(c2ccc(OCC(=O)O)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587792380 KRBIVZDNGKSENV-LAJNKCICSA-N 452.320 4.248 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3c(OC)ccc(OC)c3OC)[nH]c2c1 587926022 GCCLPFMMLWRWOP-UHFFFAOYSA-N 469.519 4.065 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc(N)c(C(=O)O)c3)ccn2)CC1 653727932 QDGJNBPHRLTYBQ-XMERXJNXSA-N 472.589 4.194 0 1 JIAF COc1ccc([C@]2(c3ncccc3C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1OC 962642392 ZINKIXJCQUPKQK-XDHUDOTRSA-N 488.462 4.197 0 1 JIAF COc1cccc([C@@]2(c3cc(F)c(F)c(F)c3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n1 962647003 UAZQJBBGKHMXBN-KAYWLYCHSA-N 493.485 4.446 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(C=C(c4ccccc4O)Oc4ccc(O)cc43)N12 962675949 XFWPNPHWXYEVQC-VMPREFPWSA-N 480.520 4.422 0 1 JIAF Cc1cnc([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nc1 963016901 VJDKLEVLRCUTOV-NBGIEHNGSA-N 460.921 4.335 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(CCCCCN1C(=O)c3ccccc3C1=O)NCC21CCOCC1 963186992 KRYOQXJVMPOKJZ-NDEPHWFRSA-N 492.616 4.427 0 1 JIAF COc1ccc(C(=O)N[C@H](Cc2ccc3cc(OCc4ccc(C(=N)N)cc4)ccc3c2)C(=O)O)cc1 1772609135 NXZBNGLXCGOTGQ-AREMUKBSSA-N 497.551 4.137 0 1 JIAF FC(F)(F)c1ccc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1 1772648438 UTNIELHSQXTLFN-UHFFFAOYSA-N 460.548 4.018 0 1 JIAF CN(C)c1ccc(C(=O)Nc2cc(F)cc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 1857557828 PPJJUYYHDQPMBM-UHFFFAOYSA-N 475.476 4.268 0 1 JIAF COC(=O)CN(c1ccc(Nc2ccnc(NC3CC3)n2)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 1857611909 ZDUGCHMNFVJONJ-UHFFFAOYSA-N 495.605 4.088 0 1 JIAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@H]2[C@@H]3C)cc1 3840790 WQUFYJCOTSLWEP-CPNSDPPUSA-N 497.661 4.372 0 1 JIAF biogenic COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 4296469 GXUAJHLNNYZLRV-KHMOSXFSSA-N 494.975 4.169 0 1 JIAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CN(C)CC3CC3)c2=O)c1 13553294 OKPAYFFQWSXKKJ-KRWDZBQOSA-N 483.559 4.223 0 1 JIAF CC(C)=CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1c(O)cc(O)cc1O)CC2=O)C(C)(C)O 15212578 IACGAKDLGAVHSX-ASSNKEHSSA-N 458.507 4.207 0 1 JIAF biogenic CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCCCC4)nc3c2)n1 27526823 JUMIUYLATFBWNF-VQHVLOKHSA-N 452.580 4.148 0 1 JIAF Fc1ccc(Nc2nc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1 28713157 JGHLVOSTTHBUEV-UHFFFAOYSA-N 450.396 4.233 0 1 JIAF O=C(O)C[C@@H]1OC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21 29128532 AVVMNAYVLDAZHD-QFIPXVFZSA-N 485.500 4.095 0 1 JIAF Brc1cccc(Nc2ncnc3ccncc23)c1NCCCCN1CCOCC1 29133746 PWJJLIRGXBNHEM-UHFFFAOYSA-N 457.376 4.055 0 1 JIAF CCCc1c(OCCCSc2ccc(C(=O)CCn3cnnn3)cc2)ccc(C(C)=O)c1O 29330734 YXNJKCCDKDSWGO-UHFFFAOYSA-N 468.579 4.368 0 1 JIAF CN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)oc4c3=O)cn2)C1 35935526 LCLZDLHNBUWRJC-IBGZPJMESA-N 469.467 4.200 0 1 JIAF NCCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 58591543 LDUBKHXRFKXHKV-UHFFFAOYSA-N 455.349 4.004 0 1 JIAF Cc1nc2ncc(Oc3ccc(F)c4cccnc34)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73311314 DIKDHUPJACSGDO-KRWDZBQOSA-N 462.529 4.095 0 1 JIAF CCCCOCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82068930 ATMCTUFCGVFEHL-JOCHJYFZSA-N 465.619 4.474 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)OC[C@H]3CCCN3C)co2)cc1 82074009 IZQVLRKEIJUGKS-HXUWFJFHSA-N 457.571 4.010 0 1 JIAF COc1ccc(CCNc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccco3)n2)cc1 82142769 OKDHUHQXBZYFDA-UHFFFAOYSA-N 472.501 4.059 0 1 JIAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1 95879400 SCMOCKWDZOFMAR-AZLWMVJWSA-N 491.591 4.318 0 1 JIAF CC(C)(C)n1nnnc1[C@H](Nc1ccc([C@@]2(C)NC(=O)c3ccccc3N2)cc1)c1ccncc1 96909643 HEBLCVVNEYWUMQ-ATIYNZHBSA-N 468.565 4.053 0 1 JIAF CC(C)NC(=O)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1 114592208 ATLLEUOVFBFNHV-UHFFFAOYSA-N 477.540 4.019 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H](C)Cc1cccnc1)CC2 143968773 JHMQLSDKCNXXMP-QGZVFWFLSA-N 462.521 4.287 0 1 JIAF CN(C)c1nc2c(c(Nc3ccc(C#N)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2 145043185 DZDJMMFXQWXXIA-UHFFFAOYSA-N 453.472 4.177 0 1 JIAF O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1Cc2ccc(CN3CCC3)cc2C1 167058526 OEMBNPQPJNWALS-UHFFFAOYSA-N 451.530 4.344 0 1 JIAF COc1cc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)[C@H]2C(=O)CCCC2=N3)cc(OC)c1OC 169689923 VQPDNSUKBYQROH-YADHBBJMSA-N 492.532 4.033 0 1 JIAF CNC(=O)CCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696541 FUCYCVHNNUTESR-CLJLJLNGSA-N 486.568 4.432 0 1 JIAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccc(Cl)cc2)n1 169707091 HXOISXBDIWNKKV-PXAZEXFGSA-N 478.858 4.412 0 1 JIAF C[C@]1(C(=O)N(CCCC(=O)O)c2ccc(Cl)nc2)CCN1C(=O)c1csc2ccccc12 219398836 ZEHHEKWWACYKBC-HSZRJFAPSA-N 471.966 4.452 0 1 JIAF O[C@H](COc1cccc(-c2ccc3ncn(C4COC4)c3c2)c1)CN1CCc2ccccc2C1 219740252 WRDVWZZVGHSXQB-VWLOTQADSA-N 455.558 4.073 0 1 JIAF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257474185 LLFIMDUWAVPJEJ-NHOJTCEXSA-N 464.687 4.419 0 1 JIAF endogenous,in-man COCCOc1cccc2c(NCc3ccccc3)nc([C@@H]3C(ON)=Nc4ccccc43)nc12 261176596 UZNIMEGGHRXVKN-JOCHJYFZSA-N 455.518 4.333 0 1 JIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 299882861 QKSBCTKGVGIDPS-RDRGAXNFSA-N 455.551 4.418 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)C(C)C)cc1 586932901 LGNPTYRIGLUARI-JOCHJYFZSA-N 456.612 4.172 0 1 JIAF O=C1C[C@H](Cc2nc3ccc(Br)c(O)c3[nH]2)c2c(Br)cccc2O1 587002974 ZKCWFCALMRUBCU-QMMMGPOBSA-N 452.102 4.429 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587106427 BNGHKCFCEBCFAA-CYBMUJFWSA-N 475.395 4.429 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CN1CCOCC1)c1ccc(Br)cc1 587545496 MWGTVNAMBNLAGW-RDGATRHJSA-N 496.357 4.344 0 1 JIAF O=C(O)Cc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587602250 HDFUSHYVJLYRNJ-ABYGYWHVSA-N 478.456 4.469 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)ccc2OCC(=O)O)N1 587675628 AMZFZXFILNAVQX-NIVTXAMTSA-N 473.136 4.438 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832832 DCBGMBFTDDRYRX-XMHCIUCPSA-N 464.331 4.392 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)NCc2ccco2)cn1 587867300 ZHMOYKOPWQWVHN-UHFFFAOYSA-N 492.479 4.423 0 1 JIAF COc1ccc2nc(SCC(=O)O)c([C@@H]3c4cc(OC)c(OC)cc4C[C@@H](C)N3C)cc2c1 962630427 NDZBTOCJBURKIP-SHACYNPGSA-N 468.575 4.403 0 1 JIAF COc1cccc(OC)c1[C@]1(c2ccc(C)cn2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962728492 DXSRWOKUEGNJRD-UUOWRZLLSA-N 456.464 4.345 0 1 JIAF CC1=CCC[C@@]12c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962968770 MRCSIDDYPPQLDS-DPFXMDLCSA-N 481.932 4.234 0 1 JIAF COc1ccc(N(C(C)=O)c2nc([C@@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cs2)cc1 962977435 PPUUEBLLVKYVLE-JXFKEZNVSA-N 493.919 4.456 0 1 JIAF Cc1ccc([C@@H]2SCCC(=O)N2NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)cc1 1772599988 CLVNOXYEAIMEDA-NRFANRHFSA-N 461.465 4.164 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@H]32)c1 1772622695 SBLUXTRIVHCWDF-IERDGZPVSA-N 462.941 4.111 0 1 JIAF O=C(c1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(Cc2ccc(C(F)(F)F)cc2)nn1 1857748744 KGZDQQXOQNEEDT-UHFFFAOYSA-N 480.372 4.235 0 1 JIAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(CN4CCOCC4)cc3OC)ncc2Cl)c1 1857771802 UCZBTCQODVEZNI-UHFFFAOYSA-N 494.983 4.004 0 1 JIAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1O[C@H]1C[C@@H](N)C1)n([C@H](C)c1ccccn1)c(=O)n3C 1911577261 SJZSANRUEJZJLR-NXHRZFHOSA-N 484.560 4.033 0 1 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356313961 QXVLJJMJLQPOCO-BPSUIPMCSA-N 456.652 4.484 0 1 JIAF C[C@@H]1C[C@H]2[C@H](C[C@]1(C)O)C1=CC[C@@H]3[C@]4(CC[C@@H]5C(C)(C)[C@H](O)[C@H](O)C[C@@]53C)C[C@]14C[C@H]2C(=O)O 2356553531 DHZLIPNQYOKGEE-LEHSVOSTSA-N 472.666 4.395 0 1 JIAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@H]2OC)cc1 2356596254 CVWJKBJRSZXDIW-NPAAKHOSSA-N 467.562 4.212 0 1 JIAF COc1ccc(C=CC(=O)O[C@@H]2[C@H](OC(C)=O)[C@H]3C[C@H](C)C[C@@]45[C@H]3CCCN4CCC[C@@H]25)cc1OC 2356726373 YXTDBFCJIWOCAS-WDPANHRKSA-N 497.632 4.481 0 1 JIAF C[C@H](C(=O)O)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356838759 MCVJTZAENNGXTM-PGDHMDCYSA-N 450.660 4.475 0 1 JIAF CN1OC[C@@H]2CN(C(=S)NCCc3ccccc3)[C@H](c3ccccc3Br)C[C@@H]21 72137589 PZQJJTMIEXYSOT-YYWHXJBOSA-N 460.441 4.175 0 3 JIAF C=C(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1 605767 FMMSMSALGORHKY-UHFFFAOYSA-N 470.978 4.335 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055819 LYQJVMLZWJAAFY-UNMCSNQZSA-N 478.351 4.353 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4208412 LXADNZSQJWVWHX-GRYUFTJMSA-N 464.949 4.160 0 1 JIAF O=C(c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12)N1CCN(c2ncccn2)CC1 9406565 NYIWWZTZXQINPX-UHFFFAOYSA-N 458.522 4.108 0 1 JIAF Cc1onc2c(=O)n(CCCN3CCN(c4cccc(Cl)c4)CC3)nc(-c3ccccc3)c12 25996607 APEMUPZTAHKZAD-UHFFFAOYSA-N 463.969 4.226 0 1 JIAF NCc1cccc(C2CCN(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)CC2)c1 28470255 PUFGODVTZHZYIQ-UHFFFAOYSA-N 473.598 4.357 0 1 JIAF O=C(NC1=CC=C2N=CN[C@H]2C1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 28523811 FBFNZEPOXGALPB-ROBHXDBVSA-N 465.617 4.110 0 1 JIAF CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(OC)n1 29127595 YWDUWTRHFYJSRS-UHFFFAOYSA-N 477.418 4.498 0 1 JIAF CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c3c2C1 35999278 YFBAOXITVIDIPH-UHFFFAOYSA-N 494.665 4.015 0 1 JIAF COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(=O)C(C)C)cc23)cc1Cl 45497996 XHXWMODRCZLVMZ-UHFFFAOYSA-N 458.946 4.042 0 1 JIAF COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(F)cc2)cc(OC)c1OC 72126969 DWXNTMPAZGYAMQ-UHFFFAOYSA-N 469.494 4.371 0 1 JIAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2coc(-c3ccc4ccccc4c3)n2)c1OC 82085223 AOHJDDNLVYKVOJ-HSZRJFAPSA-N 485.540 4.433 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccc(O)c2)nc2c(NCCc3cccc(F)c3)ncnc21 82179484 YRNAGYACBQPXTH-UHFFFAOYSA-N 474.540 4.005 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198767 NAYBKILULJVYCT-HYVJGQCMSA-N 472.557 4.120 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1 95702397 DMMXCSAWZFJMNJ-DWIXIZSHSA-N 499.611 4.244 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@]3(C)CCCc4ccccc43)C(F)(F)F)cc12 101624909 BMVXBVREUULMTM-PKTZIBPZSA-N 460.452 4.413 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@@]42CC[C@@]1(OC)[C@@H](COCc1ccccc1)C2 138628475 MYQNMAVASRUUIC-ZDIVRMPVSA-N 461.602 4.356 0 1 JIAF O=C(Cn1ccc2cc(F)ccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143688843 HHDHLSYZPSFVCZ-UHFFFAOYSA-N 460.538 4.129 0 1 JIAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(-c2nnc[nH]2)cc1 169694277 IZXFLXCUZKWRMG-UHFFFAOYSA-N 455.905 4.359 0 1 JIAF COCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695258 ASVYEFAALCBOET-VXKWHMMOSA-N 476.529 4.255 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)C[C@@H]1OCCc2ccccc21 206925405 HVCCXEFLFXNTQO-XUZZJYLKSA-N 498.988 4.438 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)C1Cc2ccccc2C1 206934857 OYYMVCPMXSVPHD-QFIPXVFZSA-N 468.962 4.149 0 1 JIAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@H](c3ccccc3)[C@@H](O)C(=O)O)C2=O)cc1 220568866 PRIXIYFKWIVKFK-JWQCQUIFSA-N 477.557 4.387 0 1 JIAF COc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]2C 225969054 HZLCHWSLOVSIJO-NSHDSACASA-N 451.836 4.103 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CCc5cccc(O)c5)[nH]c4c3)cc2)CC1 586896070 ITXQXSQLXCUEFV-UHFFFAOYSA-N 483.616 4.096 0 1 JIAF CC1CCC(NS(=O)(=O)Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)CC1 586952904 NNCFFKWRRWWKMI-UHFFFAOYSA-N 470.311 4.222 0 1 JIAF COC(=O)c1cc2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc2cc1OC 586964234 ZRGATDZFRGXAQJ-UHFFFAOYSA-N 485.953 4.143 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)[C@H]1c1ccccc1Cl 587061057 IMHZPXUTHRSGMQ-BLLLJJGKSA-N 453.852 4.070 0 1 JIAF O=C(N[C@@H](Cc1nc2cc(Br)c(Br)cc2[nH]1)C(=O)O)OCc1ccccc1 587202643 KGPOKBVSRHCAMJ-HNNXBMFYSA-N 497.143 4.010 0 1 JIAF C[C@@]1(c2ccc(N(CC(=O)O)N=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339704 SLECINAPVASDII-VWNXMTODSA-N 450.422 4.378 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(O)c1I)CC2=O 587472419 QAESSPKTROHVTK-MRXNPFEDSA-N 454.260 4.370 0 1 JIAF COC(=O)[C@]1(CC[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CN(C(=O)OC(C)(C)C)CCC1=O 587518047 ZCRIRSNYMHSKSS-VSGBNLITSA-N 499.604 4.439 0 1 JIAF CCCOc1ccn2c(-c3ccc4c(O)nc(O)nc4n3)cc(-c3ccccc3S(C)(=O)=O)c2c1 587562760 KEDYRJZPWUDYPZ-UHFFFAOYSA-N 490.541 4.215 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2cc(OC(C)C)c(Br)cc2[nH]1 587566657 WWQCDSCECCHICI-UHFFFAOYSA-N 457.365 4.032 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(I)ccc1O 587572942 XRDWFMVFGBAIDW-FXAWDEMLSA-N 460.223 4.405 0 1 JIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cc(C(=O)O)cn1 587582413 PKQQZBWNBSFOKR-RCZVLFRGSA-N 472.453 4.047 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3Cc4ccccc4O3)c(=O)c3ccccc23)c(O)c1 587664729 HNJGPEWEATYBNM-DEOSSOPVSA-N 455.514 4.259 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=C(c3ccccc3)N(C)c3ncnn3C2)N1 587793111 JTEKJWDYDASDLZ-RNODOKPDSA-N 454.347 4.316 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc12 587832551 JXSZWZWLVVUNFK-CCGUKBGLSA-N 498.304 4.068 0 1 JIAF COc1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)cc1OC 653668772 HEXHAXYTCHXSDE-UHFFFAOYSA-N 457.486 4.419 0 1 JIAF COc1ccc2c(c1)[C@]1(C(=O)[C@H](c3ccccc3)O2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962666438 NCDOFLIUWUJLGM-LQJQRVQGSA-N 494.547 4.288 0 1 JIAF CCC(CC)[C@]1(c2c[nH]c(C(=O)NCc3ccccn3)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963021660 HBJCPFRUTPFAPO-KWMCUTETSA-N 471.605 4.073 0 1 JIAF CC(C)(C)OC(=O)N1CCCC[C@]2(C1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963151485 WVGUUMQJSZXMHP-NYHFZMIOSA-N 467.588 4.006 0 1 JIAF Cn1cc2c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)cccc2n1 963417041 PXMMCEGHYMKJPC-UKILVPOCSA-N 450.498 4.296 0 1 JIAF COc1ccc(-n2c([C@H](CC(C)C)NS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)cc1 1772620161 FVUSOJUPDSXANX-DEOSSOPVSA-N 492.601 4.042 0 1 JIAF CN1CCCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)CC1 1772623191 YPFIPHCWVWOGPC-UHFFFAOYSA-N 471.483 4.436 0 1 JIAF COC(=O)c1ccc(-c2nnn(CC(=O)[C@H](C)Oc3ccc(Oc4ccc(F)cc4)cc3)n2)cc1 1857614025 DXONRRZFHAKONT-INIZCTEOSA-N 476.464 4.095 0 1 JIAF CC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 2356640905 VPFFDNDJDXYGTG-INWBZJOZSA-N 452.591 4.466 0 1 JIAF COc1ccc([C@@H](NC(=O)C2CCN(Cc3cc(OC)cc(OC)c3)CC2)c2ccccn2)cc1 61930019 CSKPFAFBCXKNCO-HHHXNRCGSA-N 475.589 4.225 0 3 JIAF C(=C/c1ccccc1)\CN1CCN([C@@H](c2cccs2)c2nnnn2Cc2ccccc2)CC1 72134183 YRCAAZQLWVSWGN-OJLNIFTQSA-N 456.619 4.203 0 3 JIAF CC[C@@H](Sc1nc2[nH]nc(C)c2c(=N)n1-c1ccc(Br)cc1)C(=O)N(CC)CC 8583963 VWOWCMDXVAOGRK-OAHLLOKOSA-N 477.432 4.038 0 1 JIAF CC(C)N1CCC(C[C@H](O)CCc2ccccc2C(=O)NC(C)(C)C)=C(C(=O)NC(C)(C)C)C1 13838021 RWTXFFKCVUPPAH-JOCHJYFZSA-N 471.686 4.224 0 1 JIAF C[C@@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@H]3[C@H](C)CO[C@]3(C)O5)C[C@H]3[C@@H](C)CO[C@@]3(C)O4)C[C@@H]12 14885875 HFZTVRRNBDAJIS-XYJFLYJKSA-N 456.579 4.487 0 1 JIAF CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 15953727 IIWCHMHOHWWUJO-QFQXNSOFSA-N 491.588 4.069 0 1 JIAF biogenic CN(C)CCCN(C)c1cc(Oc2ccc(-n3ccnc3)cc2)nc(Cc2ccc3c(c2)OCO3)n1 28709542 GQYFOXVFQHETME-UHFFFAOYSA-N 486.576 4.162 0 1 JIAF COc1ccc(C)c(O[C@H](CCN2CCC(n3c(=O)n(CCO)c4ccccc43)CC2)C(C)C)c1 28874840 HMGPFWIOSDLAJS-AREMUKBSSA-N 481.637 4.243 0 1 JIAF CC1=CSCC(=O)N1[C@H]1C[C@@H](OC(=O)c2ccc(C)cc2)[C@H](COC(=O)c2ccc(C)cc2)O1 29341194 QEYMDJSYELLUQJ-AOHZBQACSA-N 481.570 4.238 0 1 JIAF COc1cc(F)cc2c(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 34395169 FINTYTPBRFYBCW-YJIIWGRFSA-N 471.617 4.374 0 1 JIAF Brc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(C2CC2)[nH]n1 35820931 MEAQPRRPUGMYLI-UHFFFAOYSA-N 456.348 4.163 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNCc3ccsc3)cc2)c1 45303043 GHFVCNFHCXKBTN-UHFFFAOYSA-N 455.649 4.079 0 1 JIAF CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 45368475 DQJWNJYOPPRRGH-UHFFFAOYSA-N 479.383 4.078 0 1 JIAF COc1cc2c(Nc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCCC(=O)NO 59151246 OJKXLGNUFGXHIF-UHFFFAOYSA-N 453.474 4.365 0 1 JIAF CCCN(CCC)c1cc2nc([S@](=O)Cc3nccc(OC)c3OC)[nH]c2cc1NC(=O)C1CC1 72173220 ZBJFVYRIYJWEKU-DHUJRADRSA-N 499.637 4.258 0 1 JIAF CCCCOC(=O)COC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069852 HOIBFODOZBUPDF-UHFFFAOYSA-N 452.532 4.240 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ncccc2c1 95597084 QBOUKBSEZKCZOD-UHFFFAOYSA-N 493.460 4.422 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2OC[C@H](C)NC[C@@H]1C 95688173 VSNOTZHHPOMKDC-WCJKSRRJSA-N 474.989 4.078 0 1 JIAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)cc1 95874021 CQKYAAARFUOYLE-LXQNXJGFSA-N 470.613 4.356 0 1 JIAF CO[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95899051 OEVRCWMHWGKQED-PNCHPQGNSA-N 465.997 4.477 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)ncc2C1 103253166 ZZHXEFFSUPBZMI-MHZLTWQESA-N 470.665 4.117 0 1 JIAF C#Cc1cc2c(cc1OC1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114800993 LSHNVKXFAWDMFB-UHFFFAOYSA-N 465.553 4.133 0 1 JIAF COCCNS(=O)(=O)c1cccc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 142128846 KMGJEYZQXZHEHX-HNNXBMFYSA-N 483.619 4.160 0 1 JIAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695476 PLUXKLCJBWWQTI-ZEQRLZLVSA-N 461.514 4.470 0 1 JIAF CC(C)c1nn(-c2ccc(C(N)=O)cc2C2CC2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12 169703512 AWBFFZCFTWNUSF-UHFFFAOYSA-N 466.549 4.106 0 1 JIAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(O[C@H]3CCCN(C)C3)n2)on1 203008215 JDQBLWRETRFUOW-INIZCTEOSA-N 452.563 4.017 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@H]3C[C@H]3c3nc4ccccc4[nH]3)nc(C)n2)cc1OC 205275146 IACBLLRINGPJGO-RBUKOAKNSA-N 481.560 4.430 0 1 JIAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3ccc(F)cc3)ccc2=O)c1 206890079 KYZIGXNJEQPJTA-UHFFFAOYSA-N 453.518 4.065 0 1 JIAF CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(Br)c3)cc2)C1=O 207742977 ZPFBVUCXEAJUMK-UHFFFAOYSA-N 453.358 4.259 0 1 JIAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@@H](c3ccccc3)[C@H](O)C(=O)O)C2=O)cc1 220568646 PRIXIYFKWIVKFK-DQEYMECFSA-N 477.557 4.387 0 1 JIAF Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOC[C@@H]5C)cc4n3[C@H](C)CC3CC3)cn12 230503744 CFGOTAZMBODAOY-SJORKVTESA-N 489.628 4.251 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(CCc3c(C)c4ccc(OC)c(C)c4oc3=O)[nH]c2c1 586918478 MGXGJAKVIREVOY-UHFFFAOYSA-N 483.590 4.158 0 1 JIAF O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 586949598 VVDHMCGSLLNRMD-UHFFFAOYSA-N 459.487 4.319 0 1 JIAF COC(=O)c1cc2[nH]c(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2cc1OC 586954200 CGMBDHZYCKNCSV-UHFFFAOYSA-N 479.558 4.080 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1 587016118 GSRAFJZIRPWXJE-IBGZPJMESA-N 456.549 4.347 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@H](N)c4ccccc4Cl)[nH]c3c2)cc1 587058688 ICIQJRDZMVRCES-IBGZPJMESA-N 456.955 4.268 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(C=C(CO)OC=C1OCc1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587421940 OKWDFJZRFZEQCE-HJPURHCSSA-N 461.297 4.453 0 1 JIAF CC(=O)OCCN(CCOC(C)=O)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587509096 XJMVHPOSCPJGQX-AREMUKBSSA-N 465.546 4.205 0 1 JIAF O=C(O)c1cc(O)c2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cccc(O)c1C2=O 587534134 WGAJOAOMFRQJTR-HHHXNRCGSA-N 456.450 4.128 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccccc3OC)c(=O)c3ccccc23)c(O)c1 587667981 WNCIDQKFSIECHL-UHFFFAOYSA-N 473.529 4.343 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587681575 QGWHVKYIWASXRJ-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF COc1ccc([C@]2(CCN(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587743751 XUVYQDKNOZYSLH-FPTDNZKUSA-N 451.380 4.335 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cnc(=S)n(C)c2N)N1 587842193 DNSKVPXJCWJGOG-LAJNKCICSA-N 459.388 4.459 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(N3CCC(=O)CC3)nc2Cl)N1 587856085 XVZNQRMZXKFWJH-PSLIRLAXSA-N 458.784 4.491 0 1 JIAF O=C(CNc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CC1 621432719 JJTHIJKRVZKYDP-WGSAOQKQSA-N 450.366 4.028 0 1 JIAF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccccc1Br)c1ccccn1 653905157 KFKAHUSXLBMIJV-QFIPXVFZSA-N 489.377 4.464 0 1 JIAF CCOC(=O)[C@@]1(c2cccc(F)c2C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962632434 RFDZZXIJLRDQCV-WXVAWEFUSA-N 499.535 4.390 0 1 JIAF COc1c(Br)cncc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962921351 AZPMMNKNQPGHIO-PMACEKPBSA-N 471.307 4.039 0 1 JIAF CC(C)N1CCC(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1 1772624908 DPXPATZVVHFEFE-QGZVFWFLSA-N 452.628 4.211 0 1 JIAF COc1ccc(CN2C(=O)CN(C(=O)c3ccc(OC)cc3)C[C@@H]2CCc2ccccc2)cc1 1857609613 WCGZDMSFALFGGY-DEOSSOPVSA-N 458.558 4.190 0 1 JIAF CC(C)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1857610650 VOIZOAKLDPULIT-SREHDYERSA-N 463.703 4.136 0 1 JIAF CNC(=O)CCNc1cc(-c2ccc(C)o2)nc2cc(OCCCN3CCCC3)c(OC)cc12 1857754315 BAJGTIKDJKXLMX-UHFFFAOYSA-N 466.582 4.225 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(C)cc1)CC2 1857760378 VCFCBIUZRIMOMT-NRFANRHFSA-N 475.541 4.474 0 1 JIAF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356346507 SOMSTXFUASXCDL-NNJOVWKKSA-N 490.725 4.484 0 1 JIAF CC(C)[C@@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@@H](O)[C@H]5[C@@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O)C1=O 2356598037 CZSDSCGXOOKZPH-HKTRFFMFSA-N 472.714 4.228 0 1 JIAF COc1c(C=CC(C)(C)O)cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1C=CC(C)(C)O 2356639055 CAOZRDUQRIKELS-OAQYLSRUSA-N 454.519 4.381 0 1 JIAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)OC[C@@H]1[C@H](C)O[C@H](OC[C@@H]2[C@H](C)OC(=O)[C@H]2C)[C@H]1C 2356747489 ZFWVWJMEIUIICD-RUKQCWTHSA-N 464.599 4.083 0 1 JIAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCCCc2ccccc2)C(=O)N1Cc1ccc(F)cc1 61922025 UCQLDVDAAQHNBW-QHCPKHFHSA-N 479.596 4.066 0 3 JIAF Cc1cc2nc3n(c2cc1C)C[C@@H]1C[C@@H](C(=O)NCc2cccc(Br)c2)N(C)[C@@H]31 169295979 LRIFKLKGLGSUDN-ORYQWCPZSA-N 453.384 4.107 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@H](CO)[C@H](C)CC 4153887 GKFYKRNMRXUPAB-AMPPILSTSA-N 462.949 4.493 0 1 JIAF Cc1nc2cnccc2n1CC1CCN(C(=O)C[C@@H](NC(=O)c2ccc(N)cc2)c2ccccc2)CC1 13863955 RGYHMKSQLCOGLF-RUZDIDTESA-N 496.615 4.122 0 1 JIAF N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)n2Cc2ccc(F)cc2)C1)Cc1cc(F)ccc1F 28956694 GQNLLQYFQGLDRV-GOSISDBHSA-N 496.455 4.212 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cc(Cl)cc(Cl)c2)O1 28974690 RDJHYOGQETXERU-MLNJSSBLSA-N 458.242 4.061 0 1 JIAF O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)c1ccc(F)cc1 35904195 HLCQIQBDLSTGGY-BAEXCKCRSA-N 487.314 4.180 0 1 JIAF O=C(O)Cc1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1 43195054 QRBORTBSPFTFBT-UHFFFAOYSA-N 487.329 4.115 0 1 JIAF O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3cccc(F)c3)C[C@H]2C1)c1ccccc1)C1CCCC1 58487738 YBZRNSZSUCQMRL-GSLIJJQTSA-N 463.597 4.267 0 1 JIAF COc1ccc([C@@H]2c3c(nc(N)[nH]c3=O)N=C(c3ccccc3)[C@H]2c2ccccc2)cc1OC 66076897 CEDCHSHPRDWVOO-VXKWHMMOSA-N 452.514 4.419 0 1 JIAF COc1cc2nc(NCC(C)(C)CNC(=O)c3ccoc3)nc(NCc3ccco3)c2cc1OC 82119434 RTHKOWNSWQNIKI-UHFFFAOYSA-N 479.537 4.313 0 1 JIAF COc1cc2nc(N3CCC(Cc4ccccc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82130267 VMNYKTSDZGVSTR-QFIPXVFZSA-N 489.620 4.187 0 1 JIAF CN1CCC2(CC1)C(=O)Nc1ccc(-c3ccc4[n+](n3)[C@@H](Cc3ccc5ncccc5c3)N=N4)cc12 82153363 UAFPVGUXKGSOEA-SANMLTNESA-O 476.564 4.338 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@@H](CC=CC(=O)OC2(C)C)C2=CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]21C 85553574 VIZDPIMTQWFZEF-YNGIHFSSSA-N 496.556 4.207 0 1 JIAF in-man CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95690431 FZYPJVOXNKMGKY-LZJCXSABSA-N 497.611 4.180 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1OCCc3ccccc31)CC2 144050494 AVUWMHAUVVNMHY-HHHXNRCGSA-N 475.516 4.327 0 1 JIAF C[C@@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)cc(Cl)c2F)C[C@@H](C(F)(F)F)OC(N)=N1 223554116 CBBIUJLSFAPYDR-SJCJKPOMSA-N 481.784 4.340 0 1 JIAF CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)CC1)[C@H]1CCc2nc(N)sc2C1 254132341 MUIANZFPBVULSW-IHPCNDPISA-N 494.702 4.361 0 1 JIAF O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261167426 SGABQHZVZUGQTC-JKIUYZKVSA-N 456.627 4.477 0 1 JIAF CN1CCN(CCC(=O)O[C@H]2C[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 299814034 HGMILZORXNSQKF-RPZAWWRESA-N 475.677 4.217 0 1 JIAF C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@](C)(c1cccc(O)c1)[C@@H]3O[C@@]2(C)c1cccc(O)c1 299831332 OBYGGEKTKXMQNA-DXSZVSTRSA-N 461.514 4.220 0 1 JIAF COCCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc(C(F)(F)F)c1)[C@@H]23 474608995 NGLTZDSWEWINHO-UPZYVNNASA-N 474.589 4.386 0 1 JIAF CCCn1cnc2cc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc(Br)c21 587005269 QLNIEGUQWCCPTG-UHFFFAOYSA-N 462.373 4.002 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2c(I)cnc(Cl)c2[nH]1 587233977 YJBJKEHUAARRSB-WPRPVWTQSA-N 462.719 4.377 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334666 PIVPZRSAZQNESP-WIOPSUGQSA-N 452.409 4.057 0 1 JIAF COC(=O)c1ccc(COc2c(OC)cc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)o1 587402802 CJQKBMJHLPQXJG-FQEVSTJZSA-N 467.474 4.260 0 1 JIAF COCOc1cccc([C@@]2(c3ccccc3OCOC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587443333 OPYPIJDCSMEIGW-AMGIVPHBSA-N 462.498 4.352 0 1 JIAF Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661368 OTRYISSWVKCHAB-UHFFFAOYSA-N 496.589 4.006 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)Oc3cc(Br)ccc32)N1 587683472 NKNAZLYXOIIDSI-HOGDKLEQSA-N 483.131 4.489 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)N(C)C=C2OCc2ccccc2)N1 587761492 UVFYVDRRHVJYMO-LFVRLGFBSA-N 473.342 4.290 0 1 JIAF CC(C)(C)OC(=O)NCC1CCC2(CC1)N[C@@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 962640647 WRBMYMFKXMKTGZ-DYDLGINISA-N 458.477 4.094 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176225 HPUSHXRBMMSDJO-URCVVBJGSA-N 474.907 4.430 0 1 JIAF Cc1c(O)ccc2c1[C@](c1ccccc1F)(c1c(C)c(C=O)c3ccccn13)N[C@H](C(=O)O)C2 963529797 YNFMAFKPZMKPLF-KDYSTLNUSA-N 458.489 4.104 0 1 JIAF CCOC(=O)C[C@]1(C(F)F)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963914824 JXQZZRLCNCMXGP-JOCHJYFZSA-N 479.915 4.243 0 1 JIAF Cc1nc([C@@H](CCN(C)C)NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)[nH]2)sc1CO 1772632847 MICKUTINVJCVRB-GOSISDBHSA-N 450.967 4.154 0 1 JIAF CC(=O)N1CC[C@H](Oc2cc3c(=N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)[nH]c(C)nc3cc2F)C1 1857563042 MIJWDIRVJTWXIC-XIKOKIGWSA-N 491.489 4.273 0 1 JIAF CC(=O)O[C@@H]1c2c(cc3occc3c2C)[C@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@]2(O)[C@@H]1OC(C)=O 2356487720 JEQXSBQFTLPLPR-WDVKXLIPSA-N 472.534 4.031 0 1 JIAF COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cncn4C)o3)C[C@@H]2C(C)C)cc1 2356535899 CDDASGPZNGMHCU-JAXLGGSGSA-N 463.582 4.306 0 1 JIAF CNCCC(=O)OC=C1CC[C@@H]2[C@H](C(=O)C[C@@H]3C(C)(C)[C@H](OC(=O)CC(C)(C)O)CC[C@@]32C)[C@@H]1C 2356777953 IKKLVQWYZKTIQO-ULSZISCPSA-N 491.669 4.173 0 1 JIAF COC(=O)CC=C[C@@H]1[C@@H]2OC(=O)c3c(O)cc(C)c4c(OC)cc(c2c34)O[C@@]12CC[C@H](C)O2 2356817571 DMIJIWGQFZTQOT-JMVXVXNFSA-N 454.475 4.097 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)cc1 4075612 PTPCADOWPTUUJW-RSXGOPAZSA-N 458.562 4.142 0 1 JIAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 4206380 BYAWQYMGDWTWBC-ILBGXUMGSA-N 463.965 4.033 0 1 JIAF CCCOc1ccc(C(N)=O)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1 9716066 FHBUUNSHWMUODM-UHFFFAOYSA-N 471.492 4.015 0 1 JIAF COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3ccc4nc(C)nc-4c3)cc1)cn2C(=O)N(C)C 13776726 QANHHBCEBSXXBY-UHFFFAOYSA-N 495.539 4.242 0 1 JIAF C[C@H](C(=O)O)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 13819424 ZTXWLTCCHFRZOL-ZSQFBXSQSA-N 450.623 4.025 0 1 JIAF CC(C)N1CCC(C[C@@H](O)CCc2ccccc2C(=O)NC(C)(C)C)=C(C(=O)NC(C)(C)C)C1 13838024 RWTXFFKCVUPPAH-QFIPXVFZSA-N 471.686 4.224 0 1 JIAF Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12 20115780 DFXIRVLRBBOZTI-UHFFFAOYSA-N 495.645 4.120 0 1 JIAF Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cc(Cl)ccc3Cl)c12 27991019 SETOOABICCJOLZ-UHFFFAOYSA-N 453.333 4.479 0 1 JIAF CC(=O)c1c(C)c2cnc(Nc3ccc(N4[C@H](C)COC[C@H]4C)cn3)nc2n(C2CCCC2)c1=O 28476821 NXIIDIPOBBHKRL-HZPDHXFCSA-N 476.581 4.170 0 1 JIAF FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)[C@@H]1CCCCN1 28528498 KEWCBOBJEQHYIV-SFHVURJKSA-N 473.915 4.237 0 1 JIAF C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)Cc1ccccc1 29334186 XFAWSTHURRVWFP-DVTDBFMDSA-N 491.632 4.494 0 1 JIAF COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1 38471950 LMFPOQCLAWEMKA-UHFFFAOYSA-N 469.904 4.274 0 1 JIAF COC(=O)[C@@H](C(=O)n1cccn1)[C@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC 40895823 AKTNMLZRMIGOQU-NHCUHLMSSA-N 494.345 4.464 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[nH]2)c(F)c1)Cc1ccccc1F 49047133 CFOGJDJXLGLSCI-UHFFFAOYSA-N 475.908 4.189 0 1 JIAF COc1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)c1ccccc1 84668424 ONDDEJLGDCQSTA-UHFFFAOYSA-N 495.557 4.100 0 1 JIAF COc1ccc(NC(=O)N2CCc3nc(-c4ccncc4)nc(N(C)CCc4ccccn4)c3C2)cc1 95562117 MEBZNQHZNOVCLS-UHFFFAOYSA-N 495.587 4.211 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95591370 IORJPTSIJDJGHA-WTOXNGCTSA-N 453.623 4.024 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95687128 WHHLNRNHMOTLCF-PBDKAQRYSA-N 493.648 4.084 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H]1C 95692754 HGUJNTNFLCOWHI-CEYNDMKZSA-N 485.600 4.294 0 1 JIAF COc1ccc(CN2CC3(CN(C(=O)c4ccccc4)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc1 95867843 YLGFRUMMMRQJOB-SANMLTNESA-N 497.595 4.128 0 1 JIAF C[C@H](CNC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)NCCNc1ccccc1 96913755 MISTXUWIWMSTQA-HXUWFJFHSA-N 452.558 4.496 0 1 JIAF COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 103176002 BYVUEKAZFHMRAV-QFIPXVFZSA-N 471.966 4.360 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 104394524 BMNPOJFAZBUDLG-MZLICYQSSA-N 498.595 4.250 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4csc(-c5ccccc5)n4)CC3)n2)c1 118708873 GBUZCWXWEYFHKJ-UHFFFAOYSA-N 471.590 4.482 0 1 JIAF CCC(=O)Nc1ccc(N(C(=O)Cn2ccnc2C)[C@@H](C(=O)NC(C)(C)C)c2ccsc2)cc1 140326476 XIXPYWFQDDXZFH-HSZRJFAPSA-N 481.622 4.291 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CC[C@H](F)C1)CC2 143487954 UJUTYNBZZPDRAB-MSLLRLGPSA-N 486.653 4.080 0 1 JIAF CCc1ncc(Cc2ccc3cccc(OCc4nnn[nH]4)c3n2)c2cc(OC)c(OC)cc12 145095000 UEILTXJSLVJNHA-UHFFFAOYSA-N 456.506 4.046 0 1 JIAF O=c1cc(O)n(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n1[C@@H]1C[C@@H]2CC[C@@H]1C2 169729780 OPUWGXMJMRBCLN-AXAPSJFSSA-N 462.390 4.357 0 1 JIAF CN(C)Cc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1 207216650 POOGYHHHUWNODC-IBGZPJMESA-N 472.511 4.416 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 299886417 XDOZRCVIOVYRMU-PGRDOPGGSA-N 457.578 4.041 0 1 JIAF Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)c12 473160700 ZCYQLRDWLRATNH-UHFFFAOYSA-N 493.489 4.429 0 1 JIAF COc1cncc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c12 586995876 KIRHZWANINSIJY-OAHLLOKOSA-N 461.360 4.408 0 1 JIAF Nc1ccnc2[nH]c([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587012772 ZGQHYYHQNUNEPC-LKBJIICNSA-N 476.962 4.170 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccnc(Cl)c4[nH]2)cn3C2CC2)CC1 587172939 NZQBALBJYCBTCF-UHFFFAOYSA-N 466.948 4.209 0 1 JIAF COc1cc(C)c(N)c(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 587249455 MBBHKQJIJQOVJZ-UHFFFAOYSA-N 495.522 4.052 0 1 JIAF C[C@H](NC(=O)CCC(=O)O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333061 FKCIJWVUGFHQOM-FQICASNESA-N 477.488 4.155 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@@H](NC(=O)C(F)(F)F)c1cc3c(cc12)OCO3 587550300 UJZZIAGPVGRGAT-VNOPPTIDSA-N 499.397 4.101 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCC(N1C(=O)c3ccccc3C1=O)CC2 587582540 MEZHNKZVMOMVSH-MNPJZKMLSA-N 455.466 4.331 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3c(c2)CCC(=O)N3)N1 587792292 HSSLZUDFAFSROM-IPQOISQHSA-N 461.331 4.116 0 1 JIAF CCOC(=O)c1cnc(SC[C@]2(C(C)(C)C)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)nc1O 962573451 RWROQCSNZHFFBU-SGANQWHYSA-N 489.638 4.286 0 1 JIAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3ccc(Oc4ccc(Cl)cc4Cl)cc3)N2C(=O)[C@@H]2CCCN12 963217155 ORWXUGXENIXSKY-CNNODRBYSA-N 483.355 4.356 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](CCC2OCCCO2)(c2cccc(Br)c2)N1 963231705 YMIJORVERDFGQK-RDGATRHJSA-N 497.389 4.383 0 1 JIAF C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(C4CC4)ccc32)C1=O 1857630983 BUEKTRYESPFTGH-WRHNGFHOSA-N 457.574 4.085 0 1 JIAF CC(=O)[C@](O)(C(C)C)[C@@H]1OC(=O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C(CC[C@]3(C)[C@H]12)[C@]1(C)CCC(=O)C[C@H]1CC4 2356470039 LGLOKOSBXYOJBP-KWIQSRFHSA-N 482.617 4.094 0 1 JIAF CCO[C@@H]1O[C@@H]2C[C@](C)(O)[C@H](CCC(C)=C[C@H](O)[C@@H]3OC(=O)C=C3C)[C@]3(C)CCC[C@]1(C)[C@@H]23 2356570454 JEAJJMDKROSZQC-JNKYAMKVSA-N 462.627 4.291 0 1 JIAF COc1ccc(OC)c(-n2cc(C(=O)NC[C@H]3CCCN4CCCC[C@H]34)c3ccccc3c2=O)c1 2356586225 QEQAZPORHPNYFA-NTKDMRAZSA-N 475.589 4.002 0 1 JIAF CC(=CCC[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C)CO 2356615819 LCDLXSRJFJBHFD-SXLZDBLSSA-N 492.741 4.444 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 760619 YYPLLUWAMPSYMN-GMAHTHKFSA-N 466.578 4.077 0 1 JIAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OC)cc(OC)c1 767542 SJXCLKHCALGZKM-AHWVRZQESA-N 460.530 4.163 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 4051163 ICUPWYLWDKROSQ-KLJDGLGGSA-N 453.542 4.182 0 1 JIAF Cc1ccc(OC[C@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)C[C@@H]2Oc2ccc(C)cc2)cc1 5833649 SVNDYEFTLZCTEX-XUVXKRRUSA-N 465.941 4.493 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4F)CC(=O)N23)cc1OC 16043246 SVHITQZHKFBHIQ-LXFBAYGMSA-N 499.542 4.209 0 1 JIAF biogenic Cc1nc2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1 28604191 IZXNMSMOJJZRBE-UHFFFAOYSA-N 456.377 4.315 0 1 JIAF CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2ccccc2)cc(N2CCCC2=O)c1 28978438 SFMOCUPWKLWIBH-RRPNLBNLSA-N 486.616 4.059 0 1 JIAF COc1cc2c(cc1SC(C)=O)O[C@@H](C[C@H](c1ccc3c(c1)OCO3)[C@@H](C)OC(C)=O)C2 29395358 VDQWNVBJBNZACE-ZNOIYHFQSA-N 458.532 4.492 0 1 JIAF O=C1c2ccccc2[C@](OCCNC(=O)C(F)(F)F)(c2ccccc2)N1Cc1ccccc1 40575862 BNCOBPPDSHXQLW-XMMPIXPASA-N 454.448 4.239 0 1 JIAF O=C1NC(S)=N/C1=C\c1cn(CCCCCN2CCN(c3ccccc3)CC2)c2ccccc12 43060839 VNTAYOALAPMBDG-CLCOLTQESA-N 473.646 4.390 0 1 JIAF CN(C)C12C[C@H](OC(=O)CCN3CCC(O)CC3)C([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 58539382 BSRAWBYCTCKUOT-OEGZKJNMSA-N 476.661 4.427 0 1 JIAF C[C@@H]1[C@H](c2ccccc2)NC(=O)N1S(=O)(=O)c1ccc(NC(=O)c2ccc(N)cc2)c(Cl)c1 73139253 CQKIDZAXPNZJGC-SPLOXXLWSA-N 484.965 4.018 0 1 JIAF CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)COCc1ccccc1 82064508 MKWMVODOVIHHED-SVBPBHIXSA-N 478.633 4.365 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198766 NAYBKILULJVYCT-LXBDKUERSA-N 472.557 4.120 0 1 JIAF Cc1nc(N2CCN(C(=O)C3CCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84635872 YIYQKPIFAYQUCR-UHFFFAOYSA-N 493.995 4.058 0 1 JIAF CC(C)(C)c1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1 84726099 VBQRWKQKLUNGCA-UHFFFAOYSA-N 461.566 4.301 0 1 JIAF CCCCC/C=C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 95910356 XMXZQPNIMGCMHC-QUQRVGAQSA-N 498.660 4.059 0 1 JIAF biogenic,in-vitro C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCOc3cccc(Cl)c3)C2)C1=O 101645306 TUGRFNXQHMADFI-RBUKOAKNSA-N 484.980 4.187 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2cccc(OC)n2)n2c1COCC2)c1ccccc1 146059671 CZLYDLUSCLFREP-NHCUHLMSSA-N 476.577 4.184 0 1 JIAF Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3ccccn3)csc12 206531579 JQUCADBJPVVWGQ-UHFFFAOYSA-N 480.351 4.081 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3cccc(F)c3)cc2[nH]1 220577327 BXBGJFSNJYKABR-HWRSSNJWSA-N 460.465 4.291 0 1 JIAF Cc1cncc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 586927498 ZFUQWTOQOMZTHH-UHFFFAOYSA-N 456.568 4.107 0 1 JIAF O=S(=O)(c1ccc(Cl)c(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1)N1CCC1 586954879 ANGBGKUISZRLGU-UHFFFAOYSA-N 462.156 4.089 0 1 JIAF COc1cncc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c12 587128486 AYXSNJZCWRECJA-UHFFFAOYSA-N 464.480 4.283 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccncc1)(C1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587435276 FETZWYLJNCENIU-RXFWQSSRSA-N 450.535 4.380 0 1 JIAF NCCc1ccc([C@@]2(c3cccs3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)s1 962676872 XWMQPNHARGUVNC-RPBOFIJWSA-N 463.628 4.250 0 1 JIAF COc1cc2c(cc1OC)[C@@]1(CCC[C@@H]1C(=O)C(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808837 UAWDSGPUCFNSET-CLYVBNDRSA-N 496.510 4.282 0 1 JIAF COC(=O)N1C[C@@H]2CCC[C@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1 1772593908 ROKHRWDNJQWXIJ-CALCHBBNSA-N 498.634 4.467 0 1 JIAF CCCS[C@@H]1C[C@@H](c2cccc(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857610854 IAIIXFYHQNIOLN-BHIFYINESA-N 463.621 4.352 0 1 JIAF O=C(Nc1ccccc1)N1CCc2c(cnn2Cc2cn(-c3cc(Cl)cc(Cl)c3)nn2)C1 1857630833 ICEMTOAPPDIQGY-UHFFFAOYSA-N 468.348 4.409 0 1 JIAF CCCC=CCC[C@@H]1C[C@@H]2CC[C@@H]3C(C(=O)OCCCCNC(=N)N)=C(CCCCC)NC(=N1)N23 2356419997 LMIRNBRTDWHRJM-FUPPJEDESA-N 486.705 4.328 0 1 JIAF CC(C)(O)[C@@H]1CO[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)C1 2356584949 YFSFBKOPVIZPND-ITZVYWQBSA-N 490.725 4.294 0 1 JIAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356648043 MONHXODQUWQNMQ-FDUBRUMGSA-N 499.746 4.442 0 1 JIAF COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)c1 2356670980 KEKPWUFWEMJLKP-GCCWUPBUSA-N 465.546 4.341 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CCC[C@@H](C2=CN[C](N)C=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356824340 NXKGJIMLMTUZTG-BAURHKQJSA-N 461.538 4.026 0 1 JIAF COCCCN1C(=O)[C@@H](CC(=O)NCCCCc2ccccc2)CC(C(=O)N(C(C)C)C(C)C)=C1C 72137733 CYFKTASRDNFVMK-RUZDIDTESA-N 499.696 4.320 0 3 JIAF CCOC(=O)[C@@]12CCC3=C1N(CCC3)C(=O)[C@H](CC(=O)N1CCC(c3ccccc3)CC1)C2 203472367 SOJYWSAYNGIYOX-AJTFRIOCSA-N 450.579 4.022 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 771781 HPBUBNYYNGWHPO-UKILVPOCSA-N 464.518 4.146 0 1 JIAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4055362 TYJLBHFLSORKDM-HKUYNNGSSA-N 469.738 4.486 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 4208203 QFHTZAMNBSAMAX-WMTXJRDZSA-N 453.970 4.292 0 1 JIAF C[C@@H](O)c1cc2c(cc1NC(=O)c1cnn3c1N[C@H](c1ccco1)C[C@@H]3C(F)(F)F)OCO2 12468305 PUIFCMSZCUVAIO-FWVNDXEPSA-N 464.400 4.171 0 1 JIAF COc1ccc(C)cc1Cn1cnc2c1C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2 13446898 DWNBSSHKSZBBNA-SANMLTNESA-N 495.579 4.418 0 1 JIAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNCC(C)C)c2=O)c1 13553298 CGNXZWZVWKPVAS-KRWDZBQOSA-N 471.548 4.127 0 1 JIAF COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ccc(=O)c5ccccc54)c3)c2cc1OC 13795880 LKQLMGVBCLAGOJ-UHFFFAOYSA-N 468.509 4.208 0 1 JIAF CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 16043042 LMQBFKAKFQKRFJ-PXDATVDWSA-N 461.562 4.060 0 1 JIAF biogenic N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 25967720 LJTKFVOSAVCILF-ZCYQVOJMSA-N 461.993 4.107 0 1 JIAF O=C(O)c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1OC2 27074918 KLVRDQJVVCCJGS-JOCHJYFZSA-N 455.557 4.078 0 1 JIAF O=C(NC[C@H]1CCCC[C@H]1O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 43010109 GKKXKERIMABTMR-AUSIDOKSSA-N 478.559 4.311 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1 95701181 KHGWYQNTVNQZQS-WOVHNISZSA-N 463.622 4.391 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(-c3ccccc3)cc2C1=O 95710120 UNHBRFZZYMPZGF-YZIHRLCOSA-N 459.590 4.101 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)c1 95873687 SUWVCNKGBWKVIR-ISJGIBHGSA-N 489.582 4.232 0 1 JIAF CC(C)(C)n1nnnc1[C@H](NCc1ccccc1)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1 96909670 JUTJXRNPWUJZRV-RPWUZVMVSA-N 467.577 4.161 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104231733 QQXCXKHCCRCCMB-IAPPQJPRSA-N 492.664 4.054 0 1 JIAF COc1cc(F)ccc1[C@@H]1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1Cc1ccccc1 116829551 ICRUVSLUUVTCDG-VWLOTQADSA-N 485.563 4.054 0 1 JIAF COc1cc(O)c2c3c1-c1oc4c(/C=C(/O)C(C)(C)O)c(O)cc(O)c4c(=O)c1C[C@@H]3C(C)(C)O2 136043086 SANABEXHOAVUFX-SMWBLXLWSA-N 482.485 4.066 0 1 JIAF CN1CCN(Cc2cnc(NC(=O)c3ccc(-c4csc5ccccc45)c4nccnc34)[nH]2)CC1 137871289 QUXHWYCXDRREGL-UHFFFAOYSA-N 483.601 4.234 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@@H]1c1ccccc1OCCO 169695226 GDFIREXKOFQYQS-XZOQPEGZSA-N 461.514 4.206 0 1 JIAF COc1ccc([C@@H]2C(C(=O)OC/C=C/c3ccccc3)=C(C(OC)OC)N=C[C@H]2C(=O)O)cc1Cl 169727770 FIKMDSGXQRZVPM-MOQSFERRSA-N 499.947 4.347 0 1 JIAF CCOC(=O)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2nn(C(C)C)cc12 299868887 SOXQZCFEPUSJJH-UHFFFAOYSA-N 457.490 4.071 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 299874501 BMNPOJFAZBUDLG-DCLXLUIPSA-N 498.595 4.250 0 1 JIAF O=c1oc2ccccc2n1CCCCCCN1CCN(CCCCn2c(=O)oc3ccccc32)CC1 473083607 ORUBIRMKJHZHDH-UHFFFAOYSA-N 492.620 4.161 0 1 JIAF CC(C)(C)OC(=O)N1CCC(O[C@H]2CCC[C@H](Oc3ccc(S(C)(=O)=O)cc3)C2)CC1 473098047 FFVWUYMHYGHHJI-PMACEKPBSA-N 453.601 4.196 0 1 JIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Br)c(F)cc2[nH]1 586945886 NSPJKCCPGBEYFY-UHFFFAOYSA-N 456.318 4.265 0 1 JIAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(I)cc3[nH]2)cs1 587014826 ZWKHEKNHJCQJMI-UHFFFAOYSA-N 456.309 4.316 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2ncc(Br)c(C)c2[nH]1 587179808 AETKHKOJXRECPN-ZETCQYMHSA-N 460.117 4.468 0 1 JIAF CCc1ccccc1NC(=O)c1nc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ccc2[nH]1 587241232 RPMMFBJGONIXDY-UHFFFAOYSA-N 496.615 4.377 0 1 JIAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(Br)ccc(Br)c3[nH]1)C2 587247656 WLLDQCBHKBDURK-SFHVURJKSA-N 451.162 4.439 0 1 JIAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cc(C(=O)O)cn1 587759360 KLOLUEPCCVOPLI-QKVFXAPYSA-N 474.330 4.163 0 1 JIAF COc1cc(CCc2cc(Nc3ncnc4cc(N5CCCN(C)CC5)ccc34)n[nH]2)cc(OC)c1 653848992 RUTOEDUMQAHEDL-UHFFFAOYSA-N 487.608 4.041 0 1 JIAF NC1=C[C@@]2(CC1)c1ccncc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962477788 VGMJDYHAARJITD-NAKRPHOHSA-N 467.525 4.174 0 1 JIAF CN(C)CCOc1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962676619 ZQZJCBOIVWHIOW-RCZVLFRGSA-N 498.421 4.126 0 1 JIAF Cc1c([C@]2(C(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)sc2ccccc12 962707217 KMVSYHZSUSPMNW-MGPUTAFESA-N 453.413 4.295 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(Cc1cccc(C(=O)O)c1)N(C(=O)c1ccccc1N)CC2 963135996 GPKFMBXCYNVAEQ-MHZLTWQESA-N 460.530 4.141 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1cncc(Br)c1)N(C(=O)c1ccccc1N)CC2 963158893 SWJIUQMDUKXTBS-NRFANRHFSA-N 468.351 4.231 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2c(Br)cccc2N2CCCC2)N1 963218108 CALRQLOEWWATDP-SIKLNZKXSA-N 452.352 4.286 0 1 JIAF CCCOc1ccc([C@@]2(CCC(=O)OCC)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963234325 UPSCXEVWXMKLDW-RPLLCQBOSA-N 462.546 4.209 0 1 JIAF COc1cc(CN(C)[C@H](CC(C)C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 1772597118 KARPJIIDJPEDOK-HSZRJFAPSA-N 480.605 4.377 0 1 JIAF Cc1nnc2n1[C@H]1CCN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@H]1CC2 1772602440 FQDNCFMDNVWTMH-VJBWXMMDSA-N 471.596 4.469 0 1 JIAF Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl 1772603026 OLHOQKZOYHDOQK-UHFFFAOYSA-N 453.949 4.436 0 1 JIAF O=C(N1CCCC[C@H]1COc1ccccc1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1 1772630963 VOCRRNGEIPIBAF-DEOSSOPVSA-N 468.557 4.464 0 1 JIAF COc1ccc(-c2c(Cn3ncnn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857602985 MBIMXIRREISZLG-UHFFFAOYSA-N 475.512 4.067 0 1 JIAF CC(C)CCN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(=NCc2cccc(F)c2)[nH]1 1857766572 SMLSVDARVXWSDQ-UHFFFAOYSA-N 471.405 4.412 0 1 JIAF CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1cn(-c2ccnc3cc(Cl)ccc23)nn1 1911572146 TWRJQIPMARQYMY-VWLOTQADSA-N 486.963 4.440 0 1 JIAF COC1=CC(=O)O[C@]2(C=Cc3ccc(O)cc3)[C@@H]1[C@H](c1ccc(O)cc1)[C@H]2c1cc(OC)cc(=O)o1 2356548736 BYNFPGYGSIGGGC-YVHASNINSA-N 488.492 4.096 0 1 JIAF COc1ccc([C@@H]2[C@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@@H]34)c3ccccc3C(=O)N2C)cc1 2356588941 MVQUCZQSOGSQBX-QHWQHVLLSA-N 475.633 4.329 0 1 JIAF CC1(C)C[C@H](O)[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5C[C@H](O)[C@]43C)[C@H]2C1 2356779012 JGMQCDPAOXLHEF-LHCWWVPTSA-N 490.725 4.054 0 1 JIAF CCC(=O)N(C)CCCC(=CCl)CC[C@H](C)[C@H](O)[C@H](C)C(=O)N1C(=O)C=C(OC)[C@H]1CC(C)C 2356829091 IURWMKSBPILHRN-SLXNBQQMSA-N 499.092 4.485 0 1 JIAF COc1cc(O)c([C@@H](CCN2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1 13661628 OUVGTTCEDAXVTN-QHCPKHFHSA-N 476.573 4.482 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@@H]3Cn4c(nc5cc(Cl)c(Cl)cc54)[C@H]3N2C)cc1 253961103 ZQRVOSAYQRZTEO-OREJSRFESA-N 459.377 4.086 0 3 JIAF CC(C)=CCN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](c1nccs1)C(C)C)C(C)C 14829656 PFDHHCIJPOAOJM-VABKMULXSA-N 470.683 4.264 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N23)cc1OC 16032407 HSIIMOPXCLEGKM-LXFBAYGMSA-N 499.542 4.209 0 1 JIAF biogenic COCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc3ccccc23)C1=O 26772076 SBOCFHNBKTUFEA-SHQCIBLASA-N 453.542 4.043 0 1 JIAF biogenic O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNC2=O)cc1 28092618 YPBGZCLFPSBVFK-UHFFFAOYSA-N 484.343 4.418 0 1 JIAF COc1ccc2c(c1)CCN(CC(=O)N[C@H](CN1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 29134053 QBJCNCXXQREOOC-JWCTUAFDSA-N 493.692 4.199 0 1 JIAF COc1cccc(Cc2cc(C)nn([C@H](C)C(=O)Nc3ccc(Br)cc3)c2=O)c1 42990018 IXJJOFFFTXGHHC-OAHLLOKOSA-N 456.340 4.113 0 1 JIAF NC1CCN(c2nc(NCCCc3ccc(O)cc3)nc(NCc3cccc4ccccc34)n2)CC1 45189039 MRBQAOOCXKOCRY-UHFFFAOYSA-N 483.620 4.315 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cccc(-c5cc(C)no5)c4)CC3)c2c1 45302605 UEOJUYQHFVVLLO-SANMLTNESA-N 486.572 4.135 0 1 JIAF O=C(NCc1ccc(Cl)cc1)[C@H](CCO)N1CCN(C(c2ccccc2)c2ccccc2)CC1 66104108 NYWSABPTDMTDJF-SANMLTNESA-N 478.036 4.114 0 1 JIAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)no1 71318724 NJRZTVSVISXORF-UHFFFAOYSA-N 477.464 4.417 0 1 JIAF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCN(C(C)=O)CC4)nc3-c3ccco3)s2)c1 82165745 APYFTAMFUZXOAW-UHFFFAOYSA-N 491.573 4.213 0 1 JIAF Cc1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87612974 DCDBMADYECJBIV-OAQYLSRUSA-N 497.477 4.463 0 1 JIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5F)C[C@@H]34)cc2)c1 95877180 AYZWBNSPUGXEJF-ZRRKCSAHSA-N 494.632 4.415 0 1 JIAF CC(C)(C)CCNC(=O)c1coc([C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 100757449 XXPKZGJSABLLHH-ROQCDXFCSA-N 454.567 4.362 0 1 JIAF CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3F)CC2)CC1 101092788 MMNXGMKPQQFESW-OYRHEFFESA-N 475.630 4.025 0 1 JIAF Cc1nn(Cc2ccc(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O 113987662 ACAQKLCGPSVGRZ-UHFFFAOYSA-N 466.481 4.168 0 1 JIAF COCC1CCN(c2nc(N(C)[C@@H]3CCN(C)C3)nc3scc(-c4ccccc4)c23)CC1 146544252 RNUDRTAVNLAOSQ-HXUWFJFHSA-N 451.640 4.361 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)no1 169695761 OKGLRRWUCOZLDR-MOPGFXCFSA-N 487.434 4.442 0 1 JIAF CCCn1c(C)c(Cl)c2cc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)ccc21 169709029 SDBGQUQLHJSYJN-UHFFFAOYSA-N 465.989 4.217 0 1 JIAF O=C1O[C@H](CN2CCN(c3ccccc3F)CC2)CN1CCNc1ccnc2cc(Cl)ccc12 200450225 SBIFYMUCLMDMDF-LJQANCHMSA-N 483.975 4.082 0 1 JIAF Nc1ncnc(N2CCN([C@@H](CCN3CCC3)c3ccc(Cl)cc3)CC2)c1-c1ccc(F)cc1 206941041 WOHMLWSICHUZCI-QHCPKHFHSA-N 481.019 4.477 0 1 JIAF NC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C4CCNCC4)nc3)ncc2Cl)CC1 211091524 YNPZQOCKZKZHEM-UHFFFAOYSA-N 477.012 4.038 0 1 JIAF CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccc(Cl)cc4)S3(=O)=O)c(F)c2)CC1 219891303 NDILJNQRYYYGKG-BXKMTCNYSA-N 494.032 4.203 0 1 JIAF C[C@@]1(c2cc(Nc3nccc4cc(Cl)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1 221070932 UTRZDSNQTMKVHA-UGSOOPFHSA-N 454.815 4.442 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(=O)c2ccccc2)[C@@]13C 238771714 ZZDQHFNFIQDHAR-BFHJBHDXSA-N 458.551 4.079 0 1 JIAF CC(=O)OC/C=C(/C)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)C[C@@H](O)C[C@@]2(C)COC(=O)CCC(=O)O 263638566 VUCSNLWVUZEZFP-BLGGQVQISA-N 464.599 4.434 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cccc3ccccc23)C1 299874117 AVUKNJMQQQEVEO-QFZRFWILSA-N 461.949 4.322 0 1 JIAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@H](C(=O)c2ccccc2F)S3)cc(OC)c1OC 473167188 GTHRWOIRKBWRMJ-DENIHFKCSA-N 496.520 4.345 0 1 JIAF CC[C@@H](Oc1ccc(Cn2c(=N)[nH]c3cc(-c4cnn(C)c4)cnc32)cc1OC)c1ccc(OC)nc1 473215276 DYIZMEHLAPKNNN-JOCHJYFZSA-N 499.575 4.235 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cccc(C(=O)OC)c3[nH]2)c1 586929848 BKMUMCMULIZDJY-UHFFFAOYSA-N 470.595 4.037 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)C(C)C)cc1 586932902 LGNPTYRIGLUARI-QFIPXVFZSA-N 456.612 4.172 0 1 JIAF CC1=C(c2ccc3nc([C@@H]4C[C@H]5CCCC[C@@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)NNC(=O)C1 587028706 ZKEZDWYLTORTJY-WTNAPCKOSA-N 475.618 4.455 0 1 JIAF COC(=O)c1cc(Br)c2nc(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)[nH]c2c1 587125390 PZKFQZHACKBGCB-UHFFFAOYSA-N 492.273 4.349 0 1 JIAF C[C@]1(CSc2nnnn2-c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369561 KMTKQHXWXYLVBY-ZJSXRUAMSA-N 462.506 4.417 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(C(=O)O)n(C)c2)(c2ccccc2C(=O)O)N1 587757455 VQZYHFACEXNEMU-SFDCACGMSA-N 487.325 4.149 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587757484 VINNFHUTNKJOMY-HHNICDRHSA-N 457.384 4.267 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587759313 FTCMYAXDVJGYQD-JFUMZLFPSA-N 485.394 4.138 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587764974 AWCVJEXMLUSQIG-OXDBHQQFSA-N 485.394 4.138 0 1 JIAF COc1cc([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)ccc1OCCO 961779549 UAFDHLVVJVTANL-XMMPIXPASA-N 454.567 4.307 0 1 JIAF CC(=O)Oc1cccc([C@@]2(c3cc(F)cc(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962934142 VBLYMKAFTNTCLW-SANMLTNESA-N 450.485 4.030 0 1 JIAF COCc1nc(CC(=O)Nc2cc(C(=O)c3cn(C(C)C)c4ccncc34)ccn2)c(C2CC2)o1 1772588406 NFOJVUMXALECAD-UHFFFAOYSA-N 473.533 4.436 0 1 JIAF COc1cc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc(OC)c1 1772632604 PQKZRVSSSDAMNO-UHFFFAOYSA-N 494.555 4.126 0 1 JIAF CC(C)NC(=O)COc1cccc(-c2nc3cnccc3c(=Nc3ccc(-c4cn[nH]c4)cc3)[nH]2)c1 1911575526 XEFZVZBFRMDJOZ-UHFFFAOYSA-N 479.544 4.151 0 1 JIAF C[C@H]([C@H](O)[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356653505 LHDJQZOTZGFAIP-FPCPAZNCSA-N 492.741 4.442 0 1 JIAF CCCCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c(C)c1 2314007 QRHNZWXQDCLALU-RPWUZVMVSA-N 457.530 4.116 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NC[C@H](O)CC 4212396 XHQBGKXZZQIEDB-OREJSRFESA-N 485.419 4.367 0 1 JIAF Cc1ccc2cccc(OC(=O)c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)c2n1 5983624 PBLMHZGUFVOFID-UHFFFAOYSA-N 457.920 4.314 0 1 JIAF CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1 13472743 ITNJOKSWZGBZMF-UHFFFAOYSA-N 468.554 4.016 0 1 JIAF CCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl 13759862 JJMUSKOQMJXJNA-UHFFFAOYSA-N 479.746 4.407 0 1 JIAF CCCCc1nn(-c2ccccc2N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832652 DNYAPNXIBFDABQ-UHFFFAOYSA-N 494.603 4.338 0 1 JIAF O=C1NCCCC[C@H]1N(Cc1cc(F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 28957723 KKKQZHXRBXTMHB-GOSISDBHSA-N 478.895 4.358 0 1 JIAF CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)N(C)C)n(C)n1 29062328 AGNSVTMIORSRHI-UHFFFAOYSA-N 476.964 4.398 0 1 JIAF O=C1CN2CCCC[C@@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)c1ccc(Cl)s1 29216695 ZOZZUDHHFSIJQE-QGZVFWFLSA-N 478.039 4.448 0 1 JIAF COc1ccc(-c2coc3cc(OC[C@@H](O)CNC4CCCCC4)ccc3c2=O)cc1OC 49089769 PSBRBCLZHLONKH-IBGZPJMESA-N 453.535 4.139 0 1 JIAF O[C@@H](CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1 64527392 WCPUZUMGETWWNL-NRFANRHFSA-N 460.603 4.357 0 1 JIAF O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)N2CCCC2)cc1 72112675 APVDIQOCRJCGJF-UHFFFAOYSA-N 468.962 4.116 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82214260 LLWIHOCGAFXFMX-VJHDARIPSA-N 454.542 4.164 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95686851 JUZVPPUEGZDEJT-OREGWCPLSA-N 495.664 4.474 0 1 JIAF CSCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 104634699 LISDQMMCBRSICA-GOTSBHOMSA-N 493.629 4.319 0 1 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 142190910 DNFJSIPZGYBGON-NTIAXFJHSA-N 468.546 4.364 0 1 JIAF C[Si](C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1 170111137 ASOGAPFWVCBKBL-IBGZPJMESA-N 462.569 4.140 0 1 JIAF CCN1CCN(c2nc(Cl)cc(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1 204931600 SEHZTCNSIDRBNB-UHFFFAOYSA-N 460.413 4.388 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3c(F)ccc(C4CC4)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221387857 NJTAMRBKVLJZIJ-RKVPGOIHSA-N 491.539 4.468 0 1 JIAF CC1(C)CC[C@]2(CO)[C@@H](O)C[C@]3(CO)[C@](O)(CC[C@@H]4[C@]56CC[C@H](OC5)C(C)(C)[C@@H]6C=C[C@]43C)[C@@H]2C1 238733489 MOIBDUFYYXAQBZ-DSYFEKMBSA-N 488.709 4.073 0 1 JIAF C[C@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@H](CC1CCCCC1)C(=O)N1CCOCC1 253723768 VJUQPOHHLBRDOA-NTKDMRAZSA-N 489.632 4.236 0 1 JIAF C[C@@H]1C[C@@H]1c1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1OCC12CC3CC(CC(C3)C1)C2 261116348 IVNGNQOVORESOS-MQWYZAKASA-N 476.614 4.225 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2ccccc2OCc2ccccc2)C1 299878560 JHARIJOHRBYFMO-DGWZTRNLSA-N 496.648 4.189 0 1 JIAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2c(I)cnc(Cl)c2[nH]1 586963676 QCVJDILMDDHOBB-QMMMGPOBSA-N 461.716 4.263 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1 587114687 XHXUJTNPDRQYOJ-OAQYLSRUSA-N 482.528 4.060 0 1 JIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1C 587165679 ISAPMBCTOCCJCJ-UHFFFAOYSA-N 462.481 4.229 0 1 JIAF COc1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2cc1OC 587173662 ZTYDZCDZNLVODV-OAHLLOKOSA-N 491.567 4.354 0 1 JIAF CC[C@H](c1nc2cc(Br)cc(C(=O)O)c2[nH]1)n1cc(I)c(C)n1 587185033 IAHRCERPRRBBRJ-GFCCVEGCSA-N 489.111 4.133 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336771 AMYFAFALVGMKSX-NAKRPHOHSA-N 487.483 4.410 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577326 KBIJWRMKTRVDBN-ORPQDFNRSA-N 469.534 4.432 0 1 JIAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587596490 RLOSBIGXFSLIGZ-IGKIAQTJSA-N 461.514 4.110 0 1 JIAF Cc1ccc([C@]2(c3c(N)nc4n3CCC4)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587774320 MHRDPMBXAMHXLD-FATZIPQQSA-N 455.375 4.448 0 1 JIAF CC1=C(C(=O)Nc2ccccn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)N2NC=NC2=N1 653760040 GZVBMQTVLYIUEP-SANMLTNESA-N 488.555 4.415 0 1 JIAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N(CC(C)C)CC(C)C 653760794 CFJBVSBKWMEWHE-SSPYTLHUSA-N 490.689 4.415 0 1 JIAF COc1ccc(OC)c2c1N(C)C=C(C(=O)O)[C@@]21c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962642066 TZBHCJYZYGAQIF-CHJDUVSTSA-N 497.595 4.113 0 1 JIAF COc1cc(F)c([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962673022 UYUKGNAKEHAIQW-SIKLNZKXSA-N 459.315 4.333 0 1 JIAF COc1cc2c(cc1OC)[C@]1(C[C@@H]3C[C@H]3C(=O)C1(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807986 NVRPIJGWKBEYON-STZCLMFTSA-N 486.568 4.283 0 1 JIAF C=CC(=O)N1CCc2ccc(N3C(=O)NCc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21 1772570809 JZIBUJLQDDLEEG-UHFFFAOYSA-N 450.502 4.072 0 1 JIAF CCC[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O 1772575148 NSSISFSUFSPGSK-NHMRZNAXSA-N 464.606 4.445 0 1 JIAF C[C@H](N)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772635350 JMWCTQVSXOEURE-HNNXBMFYSA-N 492.942 4.056 0 1 JIAF COc1ccc(-c2c(C(N)=O)c3n(c2C2CC2)CCN(C(=O)NCC24C[C@@H]5CC2C[C@H](C5)C4)C3)cc1 1772642475 WLKBTRLZZISXHV-OVXSNVAISA-N 488.632 4.492 0 1 JIAF CCCN1CCO[C@@H]2c3cc(OCCCCOc4ccc5c(c4)NC(=O)CC5)ccc3OC[C@H]21 1857607377 CCLFPDYNKMPZJO-SHQCIBLASA-N 466.578 4.354 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 2356671607 FFQIWNOIOQPRPS-XIRZEVFKSA-N 468.590 4.192 0 1 JIAF CCC[C@]1(C)C[C@@H]2OC(=O)C=C[C@H](C)C[C@@]3(O)O[C@@H](C[C@]3(C)O)[C@H](C)C=C(C)CC[C@H]2O1 2356794708 IBRCZGAOFWCQNI-JQLRSENJSA-N 450.616 4.433 0 1 JIAF C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356832117 JTTGPCRBDUOCGG-PZCODQLISA-N 483.715 4.427 0 1 JIAF CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(C)C(=O)C1CCCCC1 61926481 DFCLRJQKPWQADE-UHFFFAOYSA-N 475.549 4.023 0 3 JIAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 776985 ZNGAMNXLUIUSEO-SFHVURJKSA-N 476.504 4.498 0 1 JIAF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1 833612 OCGNQQOEEKCTPC-MHZLTWQESA-N 495.583 4.481 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4153724 VGLMKEWWPREPKW-NGYIFUPDSA-N 479.577 4.303 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4153912 ZVOCEMUYZRLKQE-CVTPTMSISA-N 488.584 4.296 0 1 JIAF COc1ccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)cc1 13676660 VFBXMTYMQDPWHB-UHFFFAOYSA-N 453.535 4.339 0 1 JIAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCc3ccccc3)CC(=O)N21 15954199 SPIGCRCQBZQDOP-VAVYLYDRSA-N 479.580 4.494 0 1 JIAF biogenic OC[C@@]1(CCCCc2ccccc2)C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 26003436 SKIDMCPEQHYTLO-UZIYYNMQSA-N 489.656 4.204 0 1 JIAF CCCc1nc(C)cn2c(CC(=O)N[C@@H](CC3CCCCC3)[C@H](O)C3CCCCC3)nnc12 26386510 HZIZOKBELBKGTB-WIOPSUGQSA-N 455.647 4.324 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2CCc3nc4cc(C(F)(F)F)ccn4c3CC2)n1C 29127318 KCFSZIDRLPEDRQ-UHFFFAOYSA-N 491.543 4.028 0 1 JIAF COc1ccc2nc(C(=O)N[C@H](CN3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)[nH]c2c1 29134187 MLBMFOAACHIRNI-WCTKDPGZSA-N 464.610 4.331 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccccc12 64559839 JCRKWESNMGTARN-MHWRTBLVSA-N 454.526 4.006 0 1 JIAF COc1ccc([C@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl 101636108 DHOZKKHZCBDGEK-OPAMFIHVSA-N 460.003 4.196 0 1 JIAF CC(C)OC(=O)/C=C\n1cnc(-c2cc(O/C=C/C(=O)OC(C)C)cc(C(F)(F)F)c2)n1 115889227 WJBGEGUKFZRCNV-CGXWXWIYSA-N 453.417 4.230 0 1 JIAF O=C(Nc1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)nc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1 116602203 ZGGVEUTUVCQEIJ-AOOOYVTPSA-N 495.389 4.039 0 1 JIAF CC(C)S(=O)(=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 118749300 DVICVOYSMQAHCC-UHFFFAOYSA-N 460.559 4.138 0 1 JIAF Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@@H](O)[C@H](N)C3)n2)c1F 140277413 SCFVVTCJKWYEAW-NWLGYZANSA-N 452.505 4.184 0 1 JIAF CCCOc1nc(C(C)(C)C)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146540771 APSBBSNKRNDWTN-HNNXBMFYSA-N 465.591 4.098 0 1 JIAF CC(C)(CO)n1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1 147382238 RDJZVDGWCOWUOH-UHFFFAOYSA-N 472.471 4.276 0 1 JIAF CCCCCCC(=O)[C@@H]1C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169343935 IGWSACAMCHLYDB-GKJLTARRSA-N 451.607 4.479 0 1 JIAF Cc1cc2c(cc1-c1ccnn1C1CCN(C)CC1)OCCn1cc(-c3ncnn3C(C)C)nc1-2 204430277 UVHKCYPQPZAUPA-UHFFFAOYSA-N 472.597 4.221 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@H](COCc1ccccc1)C2 261140398 MYQNMAVASRUUIC-AUTVVPFWSA-N 461.602 4.356 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O 299832276 FQXGAETVDKJVFL-DDVQXDAKSA-N 483.715 4.427 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299880964 NDUDHXQLPUGUPF-OLLUBJOZSA-N 495.982 4.357 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587108085 PEJUSLYEPPLICQ-QGZVFWFLSA-N 479.459 4.432 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c2c1 587175312 XXTVKOUUZGIOKQ-XMMPIXPASA-N 481.505 4.140 0 1 JIAF C[C@]1(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587372240 HYURHLKQZFVKDE-ATIYNZHBSA-N 489.528 4.417 0 1 JIAF COC(=O)c1cc(Br)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1C 587678680 LFXAYZXNSLLZCH-ANRSDYALSA-N 460.141 4.099 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587770252 RWHLIEXBUAGJRN-SZNDQCEHSA-N 476.390 4.386 0 1 JIAF CC(=O)C[C@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813988 XFKNSHUQIAQBLU-DAOPMYJZSA-N 492.341 4.196 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)c3ccc(Br)cc32)N1 587844029 LOJYOWNDHLFCPB-MGNBDDOMSA-N 489.204 4.306 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccccc3[nH]2)cc1 587953532 NCYPRNIQOGFJJH-VXKWHMMOSA-N 458.470 4.388 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C(=O)c3cc(O)ccc3O[C@@H]1c1cccc(O)c1)N(C)[C@@H](C)C2 962618788 CFLRVMWWVORKBX-FGSJYPJCSA-N 461.514 4.203 0 1 JIAF Cc1cc(C)cc(N2C=C[C@@]3(N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)C(C(=O)O)=N2)c1 962920258 MGQHMTFSLOIIDT-CUBQBAPOSA-N 499.523 4.070 0 1 JIAF CCOC(=O)[C@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@]1(C)NCCc2c1sc(C)c2C 963006871 FRXNTTUZJGZRKI-GBXCKJPGSA-N 497.646 4.456 0 1 JIAF Cc1ccc(C)c(-c2n[nH]cc2[C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963132343 AHHQIUOJHWKWHB-PKOBYXMFSA-N 454.552 4.486 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)([C@@H](C)Oc1ccccc1O)N(C(=O)c1ccccc1N)CC2 963149270 UAYSGJOUNYZYSH-XGCWNURASA-N 462.546 4.373 0 1 JIAF CN1CCc2c(Br)cccc2[C@]1(c1ccccc1)[C@H](N=O)C(=O)Nc1cccnc1 963289876 QZUKPLMIBDYMDK-FYYLOGMGSA-N 465.351 4.349 0 1 JIAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(Br)cc5)ncnc43)C2)n1 1772604924 NOYQPNAOYZDOEA-HDICACEKSA-N 492.381 4.038 0 1 JIAF CN1C[C@H](C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)CC1=O 1772657510 PWYJGCAACDQHBT-QYFOZDBKSA-N 464.525 4.381 0 1 JIAF Cc1noc(C)c1-c1ccc2nc(-n3cc(CCO)cn3)[nH]c(=NCc3cccc(Cl)c3)c2c1 1857655856 OWTGXHIOFUBSRC-UHFFFAOYSA-N 474.952 4.310 0 1 JIAF CCCCC[C@H](C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@H](OC(C)=O)C[C@H]1O)OC(C)=O 2356788343 CCIGRHRMKHXBAQ-OYTPZHDJSA-N 452.588 4.273 0 1 JIAF COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCCc3ccccc32)cc1 4057035 WZKJFBFQWZYPLH-UHFFFAOYSA-N 473.602 4.277 0 3 JIAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3S(=O)(=O)c3ccc(F)cc3F)on2)c(C)c1 61907342 WJDDQJPJWXXOOP-HXUWFJFHSA-N 491.516 4.438 0 3 JIAF Cc1cccc(C)c1NC(=O)[C@@]1(C)CSCC(=O)N1C1CCN(Cc2ccccc2)CC1 199230583 FRVVNXSUPGHKQQ-AREMUKBSSA-N 451.636 4.241 0 3 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)cc1OC 776880 UJQSIRMFMJFVDD-FOIQADDNSA-N 454.523 4.171 0 1 JIAF COc1ccc(CN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1 777593 KPNAWZYNRNVTLG-AREMUKBSSA-N 493.648 4.074 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN1CCCC1 4049233 NAASONDKHOFZFI-GMAHTHKFSA-N 486.410 4.152 0 1 JIAF Cc1nc2cnccc2n1CC1CCN(C(=O)CC(O)(c2ccccc2)c2ccccc2)CC1 13745837 KHRYAVSPTWDZNY-UHFFFAOYSA-N 454.574 4.305 0 1 JIAF CCN1c2ncc(COc3ccc(C(=O)OC)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780564 VFPGKUDDYKPCGJ-UHFFFAOYSA-N 452.898 4.244 0 1 JIAF O=C(NCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)Nc1ccc(Cl)c(Cl)c1 27323587 SQSMJNXAZDDOCE-INIZCTEOSA-N 454.335 4.088 0 1 JIAF CCN(CC)CCN1c2ccccc2N=C2C(=CC=CN2CCc2ccc(OC)cc2)S1(=O)=O 28639010 SSJGXXALQAUKJP-UHFFFAOYSA-N 480.634 4.173 0 1 JIAF O=C1O[C@@H]2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)[C@@H](c3c(O)c4ccccc4oc3=O)[C@H]12 28826686 YLBOFBHNQGLFGS-LMNJBCLMSA-N 480.428 4.051 0 1 JIAF COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1 40936093 PSQLDJGYHSFWDB-UHFFFAOYSA-N 460.365 4.145 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N1CCN([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72102080 HYYTWAXYXIPTDN-QFIPXVFZSA-N 462.402 4.484 0 1 JIAF COCCCC[C@@](O)(c1ccccc1-c1ccccc1C)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1 72114853 LUWKXSCMVRTWST-SZTMJRGBSA-N 494.676 4.003 0 1 JIAF CCCCOCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82074200 UIZBMZHMZBYRON-XMMPIXPASA-N 493.604 4.288 0 1 JIAF COc1ccccc1CCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccco2)n1 82142764 PGIKZOBVPGHIAJ-UHFFFAOYSA-N 472.501 4.059 0 1 JIAF Cc1ncsc1CCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208599 PELPZIOFCMDDCZ-NRFANRHFSA-N 499.596 4.391 0 1 JIAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2)no1)C(=O)O 84714623 YDVHWVIKNQLJHU-IBGZPJMESA-N 458.421 4.103 0 1 JIAF CC(=O)O[C@@H]1C[C@]2(C)C=CC[C@]3([C@@H]1[C@](C)(C1CCCC1)CC[C@H]3O)[C@@]2(O)CCC1=CC(=O)OC1 85542439 NULUXOAYISTFMJ-TVJAQQDDSA-N 472.622 4.236 0 1 JIAF biogenic,in-vitro CCOC(=O)C1=NN(C(=O)CN2c3ccccc3Sc3ccccc32)[C@@](O)(c2ccccc2)C1 95574335 BAELEOCKDJOCAW-SANMLTNESA-N 473.554 4.286 0 1 JIAF N#Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c2c1 113517303 KULMRXQPCFRJJZ-UHFFFAOYSA-N 474.395 4.023 0 1 JIAF CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc(-n4cccn4)cc3)c3ccccc23)n1 142351332 ZYZMGDLQMGTNLE-UHFFFAOYSA-N 471.521 4.345 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C#N)cc1Cl 146064828 DUTHNIMJMGJSHG-MGPUTAFESA-N 454.958 4.049 0 1 JIAF COc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CCCC3)nc12 148088683 OCCHOKMQCXNQDI-UHFFFAOYSA-N 488.552 4.310 0 1 JIAF NC1=N[C@@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1ncc(C3CC3)cc12 205165267 WTFLBFWFBAZJJQ-DEOSSOPVSA-N 461.909 4.344 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299880003 LPJTVMORWILYQO-CMKODMSKSA-N 464.324 4.009 0 1 JIAF CCCOc1cc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 473161051 ZOJDYOZPKASTGU-ZDUSSCGKSA-N 476.492 4.425 0 1 JIAF O=C(NCc1ccc2ncccc2c1)C1CCN(c2ccc(-c3cc(CO)ccc3F)cn2)CC1 584905130 JBDGRQUVRNHGJF-UHFFFAOYSA-N 470.548 4.461 0 1 JIAF in-vitro O=N[C@@H]1CCn2c(O)nc3cccc(c32)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587343553 CPVCBAYLMXHBDN-DNRQZRRGSA-N 459.433 4.380 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)(c1cccc(CC(=O)O)c1N)[C@@H](C2)C3=O 587421010 YVYGWQMNQQMFQG-DFBJGRDBSA-N 494.341 4.358 0 1 JIAF Cc1ccc2nc(N3C[C@H](C)O[C@@H](C)C3)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1 587526187 OQAUNBHYJGOQKC-IUKKYPGJSA-N 473.573 4.202 0 1 JIAF O=C(O)[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587546017 NLTVPPUQMLRQRN-YDHSSHFGSA-N 483.270 4.248 0 1 JIAF Cn1cc(C(=O)Oc2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cn1 587578964 CASFHFSTNKASOR-BKMJKUGQSA-N 456.454 4.222 0 1 JIAF CCOc1ccc(-c2nn(C(=O)Cc3cn4ccccc4n3)c(=O)c3ccccc23)cc1OCC 587670181 PMUYNGBWMHVECC-UHFFFAOYSA-N 468.513 4.392 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)cnc3nccnc23)N1 587677525 AHVSHMDXEQKXPN-AYVTZFPOSA-N 452.125 4.313 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)Oc3ccc(Br)cc32)N1 587679214 DUUYQABSVSGTJB-NIVTXAMTSA-N 455.121 4.438 0 1 JIAF COc1cc(Cl)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587696073 KRORSINYZPFQKX-YYSFKGJASA-N 458.711 4.337 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587761955 ROTOLQXLKWUREE-LACYOAMESA-N 485.394 4.138 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cc(OC)cc(OC)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587768217 LQEXCTLYCWOUHP-ULNAFTNLSA-N 489.385 4.375 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(Cn2cc(Br)c(N)n2)cc1 587869906 UEVRBAKNRGTQCS-UHFFFAOYSA-N 484.329 4.366 0 1 JIAF COc1cccc(-c2cc(N[C@@H](CC(=O)NCCCN(C)C)c3cccc(OC)c3)nc(C)n2)c1 653672858 GTYNAQLNLPWQSE-VWLOTQADSA-N 477.609 4.080 0 1 JIAF Cc1cc([C@]2([C@@H]3N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)CCN(C(=O)OC(C)(C)C)C2)ccc1F 963508687 LEYWCZGGBFUBQT-OSADXMDESA-N 484.568 4.367 0 1 JIAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccncc4)CC3)cc2)[C@@H](N(C)C)C1 1772575385 URZVOKCOMSXARX-PXJZQJOASA-N 473.640 4.385 0 1 JIAF COc1ccc(F)c(C(=O)NC[C@@H](c2cnc(C(F)(F)F)nc2)N2CCC(F)(F)CC2)c1Cl 1772583109 HYVZDKYFJYCWRO-ZDUSSCGKSA-N 496.839 4.499 0 1 JIAF COc1cc(-c2cc(NC(C)=O)nc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC 1772606458 HQTDEFGGMGYWFY-UHFFFAOYSA-N 468.506 4.426 0 1 JIAF C[C@H](C(=O)NOCc1ccccc1)N1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O 1857614824 FINYWHIUPMAXQB-GPLLRDDGSA-N 450.438 4.378 0 1 JIAF CCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C 1857639872 QKPQTHQXGQUXRX-INIZCTEOSA-N 452.532 4.142 0 1 JIAF CCCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1 1857748978 CIGSBKXHEYMHAF-OAQYLSRUSA-N 474.609 4.454 0 1 JIAF Cc1cc(C(=O)[C@@H]2C(=O)N(Cc3ccccc3)c3ccc(F)cc32)c(C(=O)N2CCCCC2)c(O)n1 1857768228 WFHQYEOPQIKAKE-HSZRJFAPSA-N 487.531 4.374 0 1 JIAF COc1cc(CC[C@@H](O)CC(=O)[C@@H](Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc1O 2356365359 KWMZDLOQWSMGES-YADHBBJMSA-N 466.530 4.100 0 1 JIAF COC1=C(C(C)C)[C@@H]2CC=C(C)[C@@H]3O[C@](C)(OC)[C@@H]4C(=O)OC(=C(C)CC[C@@]2(C)OC1=O)[C@H]34 2356395482 QENNRKFMCLCAJM-LAFOEWOFSA-N 460.567 4.429 0 1 JIAF CC[C@@H](C(=O)Nc1cc(F)ccc1F)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O 8593467 OJGQQMLCADLQCV-FQEVSTJZSA-N 451.477 4.375 0 3 JIAF COC(=O)Cc1nnn2c1[C@@H](C)[C@@H](c1ccccc1Br)OC[C@@H]2c1ccccc1 199723127 FCIUKIIRWYNDCV-WTGRHJARSA-N 456.340 4.221 0 3 JIAF O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 199958317 KCWDHXLVESWUDE-MRXNPFEDSA-N 473.408 4.392 0 3 JIAF COc1ccccc1[C@@H]1CN2C(=O)CN(CCCOC(C)C)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2128786 AECNFRQRGCYHSB-RBTNQOKQSA-N 475.589 4.023 0 1 JIAF biogenic CCCCCN1CC(=O)N2C[C@@H](c3cccc(OC)c3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2136614 HLHOFAJAVKWNMN-WTYVLRPYSA-N 475.589 4.407 0 1 JIAF biogenic CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H](CO)[C@H](C)CC)c1 4153875 OMPNOFFFKQMNEO-SOHKFWSESA-N 454.567 4.099 0 1 JIAF CC(=O)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1 13441119 URUZCAASSFQCEX-NSCUHMNNSA-N 476.499 4.210 0 1 JIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)c1 26771881 UVIVUAQKUKUKOB-LEAFIULHSA-N 465.553 4.370 0 1 JIAF biogenic CC(C)Cc1ccc([C@H](C)C(=O)OCCCOc2nonc2S(=O)(=O)c2ccccc2)cc1 27100345 VDOJETFONCESJY-SFHVURJKSA-N 472.563 4.217 0 1 JIAF CCO/C(O)=C1\C(COCCn2ccnc2C)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 29481973 NVPWZBXCDYBIHN-PZJQAWQVSA-N 473.957 4.353 0 1 JIAF c1ccc(Cn2c(NC3CCN(C[C@H]4COc5ccccc5O4)CC3)nc3cccnc32)cc1 29568352 YXCDBSUEWQVLRU-QFIPXVFZSA-N 455.562 4.196 0 1 JIAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cccc(C)n3)cn2)o1)C1CCCCC1 45261767 YNDBAVWRUDYKFC-DEOSSOPVSA-N 462.550 4.049 0 1 JIAF O=C(Cc1ccsc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12 45288600 LRHLBUAJTSIOMS-UHFFFAOYSA-N 469.530 4.219 0 1 JIAF CC(=O)Nc1ccc(OC(=O)CNC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1 45371959 JGJLMMREHNNUJW-UHFFFAOYSA-N 486.450 4.067 0 1 JIAF CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)[C@@H]2c1ccc(Cl)cc1)C(=O)OC 58502225 PEZIVNYIFQKXIF-DZFGPLHGSA-N 450.023 4.485 0 1 JIAF FC(F)(F)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 58575742 QYKAETBOAVOBMF-HSZRJFAPSA-N 470.543 4.390 0 1 JIAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2Cl)c1 66104152 YXYLIPRUJOBPES-UHFFFAOYSA-N 492.967 4.178 0 1 JIAF CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1 73197704 UZNNTHWEMCFBAY-UHFFFAOYSA-N 477.428 4.246 0 1 JIAF COc1cccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@@H](c2ccccc2)CN3)c1 82208766 SATCAAVBEGJYMU-HSZRJFAPSA-N 460.578 4.226 0 1 JIAF Cc1cc(O)c(C(=O)CCCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)c(=O)o1 95580775 GVLAHMIKODGIKU-UHFFFAOYSA-N 450.538 4.122 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@@H](C)NC[C@@H]1C 95796773 VOCYCOKXIBOWBC-WJONJSRFSA-N 474.989 4.078 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1)CC31CCN(C(=O)C2CC2)CC1 95867432 JFBPDRYFHHQNNH-VWLOTQADSA-N 473.617 4.006 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(F)c4)cc3[C@@H]21 95878351 NZHDQPRIXPWSJC-YMVVMYQSSA-N 466.578 4.364 0 1 JIAF CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cc(Cl)c(Cl)o3)C(F)(F)F)c(=O)c2=O)c1O 101176927 JAQGOALYPJHHST-INIZCTEOSA-N 492.237 4.049 0 1 JIAF C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCCCCCC(=O)NO)cc23)c1 114298837 ACOYBWHKRHUJTH-UHFFFAOYSA-N 478.549 4.215 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 118936972 FYYIHVSEGVWNCF-BLQLONEQSA-N 458.639 4.158 0 1 JIAF endogenous,in-man CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(Br)cc1)C(=O)N(CC)CC 138955027 NWGQHWGWLHKALX-HNNXBMFYSA-N 477.432 4.159 0 1 JIAF Cc1ccc(NC(=O)c2ccc(CN3C(=O)C=CC3=O)cc2)cc1Nc1nccc(-c2cccnc2)n1 140572165 DIVVSBMSSSTKSJ-UHFFFAOYSA-N 490.523 4.268 0 1 JIAF CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)[C@H](O)CC(=O)C(C)(C)/C=C/[C@@H](C)C2=O 238753229 YDIBJNYWGGQDRW-PFOOCBIQSA-N 496.600 4.238 0 1 JIAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)c3ccc(F)cc3)N(C(=O)c3ccco3)C2)c1 299877002 GOTFZFWCCXYKON-IMRHEYAYSA-N 466.509 4.105 0 1 JIAF CCS(=O)(=O)c1ccc2nc(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2c1 586915390 LLGAUCZTASTCFT-MKMNVTDBSA-N 484.574 4.171 0 1 JIAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc4c(c3[nH]2)CCCC4)c1 586943596 AMFSNJWVNDSXNU-UHFFFAOYSA-N 487.025 4.053 0 1 JIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586964529 GFCNQMRLAMWSGK-UHFFFAOYSA-N 472.447 4.069 0 1 JIAF CCCN1C(=O)[C@](O)(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c2ccccc21 586987745 DZAUMCPZMYKCCV-NDEPHWFRSA-N 450.494 4.339 0 1 JIAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5c(S)nc(S)nc5[nH]4)(C3)C1)C2 587088272 KSFOVOSZWVYAOW-ZTALCFNESA-N 495.461 4.332 0 1 JIAF Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)N(C)CC(=O)O)cc4)nc13)-c1ccccc1C2=O 587101332 FMQAUUSJFUVSTQ-UHFFFAOYSA-N 472.522 4.127 0 1 JIAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cccc(F)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177463 XONWBULEXNUDMP-TXEJJXNPSA-N 482.510 4.066 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Br)cnc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587238846 GRZRTVXFKJTFDN-ZGLRSVDFSA-N 451.365 4.275 0 1 JIAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CCCN1C(=O)[C@H]2[C@H](N=CN2C)N(C)C1=O 587627706 JBPPDCDREUKIOO-IAGOWNOFSA-N 489.420 4.009 0 1 JIAF COc1ccc([C@@]2(CCN(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587738635 BSOFIZZXKNCSKQ-RCDICMHDSA-N 451.380 4.335 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc2cnn(C)c2)N1 587761484 UTHFGMROZJEKHU-JOTOCRJQSA-N 481.410 4.281 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)N(C)C=C2OCc2ccccc2)N1 587761494 UVFYVDRRHVJYMO-QKFKETGDSA-N 473.342 4.290 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC)N[C@H](C)Cc1ccc(F)c(Br)c13 587769285 AGFMYWDHRFBTOW-KWRPRYIASA-N 497.405 4.138 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(OC)c(C)c3OC)[nH]c2c1 587788265 UKTOLINCMRTEMX-UHFFFAOYSA-N 453.520 4.365 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587834222 KFIQAWNNWHTBKF-XMHCIUCPSA-N 464.331 4.392 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587839005 FNIPRZQQEFRENN-MGNBDDOMSA-N 461.784 4.077 0 1 JIAF COc1ccc([C@]2(c3cccc(N)c3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962708746 KURNMNLZZSAUSX-FYYLOGMGSA-N 460.427 4.326 0 1 JIAF O=C(O)c1nc[nH]c1[C@]1(c2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962960447 USADSKHHEYWJOC-HSZRJFAPSA-N 457.452 4.070 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(C[C@@H]3CCC[C@H](C2)N3C(=O)OCc2ccccc2)N1 963229323 KBTRXPCFHMHSGE-VQZDVMOISA-N 471.557 4.383 0 1 JIAF CCOC(=O)CCCCCC[C@]1(c2ccc(OC)cc2OC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963505392 ANEFYYAWJQYCOM-RBISFHTESA-N 499.604 4.464 0 1 JIAF Cc1cc(CN(C)[C@H](c2ccc(Cl)cc2)[C@H](C)C(=O)O)ccc1OCCN1C(=O)CCC1=O 1772583867 QAYGSYUPTPNMJG-XDHUDOTRSA-N 472.969 4.070 0 1 JIAF Cc1ccncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1 1772584923 ZPWVAIVRLQAWBV-QGZVFWFLSA-N 474.895 4.443 0 1 JIAF Cc1cncc(C(=O)Nc2ccc(F)c(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 1772618973 UKORFJAVYCEFPV-UHFFFAOYSA-N 452.574 4.442 0 1 JIAF NCCCNC[C@]12c3ccccc3[C@](CNCCCN)(c3ccccc31)c1cc3ccccc3cc12 1857543618 WPJRGEFACPYKDM-MEKGRNQZSA-N 476.668 4.012 0 1 JIAF Cc1[nH]nc(C2CC2)c1-c1cc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c2cn[nH]c2c1 1857747714 PTBAEVDKXAZYSW-UHFFFAOYSA-N 455.566 4.143 0 1 JIAF O=C1[C@H]2C[C@@H](CN2C(=O)c2ccc(C(F)(F)F)cc2)Oc2ccccc2N1Cc1ccccn1 2356380478 HXPWKAQXHGPFJA-PZJWPPBQSA-N 467.447 4.309 0 1 JIAF COC(=O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 2356809286 APIDJSKOQBTKGH-SOVAYMLDSA-N 474.638 4.159 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)CC[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@@]1(C)C[C@@H]3O 2356867724 WVARVCUKYGNGBL-GDGYRRENSA-N 496.644 4.401 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(F)cc1 790096 SLPZMYPHSCJNOJ-UPVQGACJSA-N 493.604 4.101 0 1 JIAF COc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 1748786 VSMHUFDFAZNOMF-SFTDATJTSA-N 492.509 4.071 0 1 JIAF CCc1nc2n(c1C(=O)NN1CCN(c3ccccc3F)CC1)CCN2c1c(C)cc(C)cc1C 28351672 IERYICVNLAWODN-UHFFFAOYSA-N 476.600 4.129 0 1 JIAF CCCCN[C@H](C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1 28827381 IYODMMGZTGSKGN-KDOFPFPSSA-N 452.571 4.338 0 1 JIAF O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1 28870409 MKWUDYWAMXYKAO-UHFFFAOYSA-N 483.559 4.240 0 1 JIAF O=C(NCc1ccncc1)OC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 28880161 LZALKIBDKKXPNW-FQEVSTJZSA-N 471.966 4.172 0 1 JIAF CCOC(=O)[C@H](C)ONS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 28967206 RHQSXEALXQMPAV-HNNXBMFYSA-N 497.495 4.028 0 1 JIAF CN1CCN([C@H](C(=O)Nc2ccc(Cl)cc2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 28976564 VPKAPNUBYRMMKZ-DEOSSOPVSA-N 477.996 4.102 0 1 JIAF Cn1ccnc1-c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 28979422 AKTKFZRKASJNAZ-NRFANRHFSA-N 498.967 4.117 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccsc3)cc2)cc1N1C[C@H](C)N[C@H](C)C1 38240569 JQYFIRSOYLCOEF-CALCHBBNSA-N 457.621 4.411 0 1 JIAF O=C(NCCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)c1ccncc1 40575635 GPHFDCRGCVCHMG-GDLZYMKVSA-N 463.537 4.385 0 1 JIAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl 66263797 LLYDHPYAMNHNIM-UHFFFAOYSA-N 481.000 4.024 0 1 JIAF CCCCNC(=O)[C@@H](C)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82070721 GYYDINASPFBWRK-SNVBAGLBSA-N 451.367 4.414 0 1 JIAF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3ccccc3)s2)c1 82163330 GNTQPBFILPRZJD-UHFFFAOYSA-N 475.574 4.499 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(NC(C)=O)cc2)cs1 82195054 SMIRFIILKRIYLN-XJABCFGWSA-N 458.628 4.041 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198367 DIGAFCZDKITFLP-RGQLKLRFSA-N 492.660 4.329 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C 95691910 SWHZQECMUFTZAT-DFIYOIEZSA-N 467.610 4.155 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95875431 QUFWUTYVRFBXJH-OYUWMTPXSA-N 484.637 4.397 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2)[C@@H](CO)N3)cc1 95878213 NGPZPOCZBXTZNZ-DNRSQYFGSA-N 455.558 4.045 0 1 JIAF O=C(OCCF)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(I)cc1)N2CCCF 100899157 JFMYYNPBZLJDKB-XLAORIBOSA-N 463.306 4.100 0 1 JIAF COc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C1CC1)C2=O 103236928 IWXMVQQXVUSRLF-UHFFFAOYSA-N 499.932 4.095 0 1 JIAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2-c2c(F)cccc2F)n1 143104826 QOKYUCIKRDCXNZ-UHFFFAOYSA-N 472.503 4.110 0 1 JIAF CN(C)CCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695156 MUHDEJKPFFJEOY-RPWUZVMVSA-N 489.572 4.170 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(CCC(F)(F)F)C1=O 201250035 TWPAIDDCERWFCM-WVSXHZKHSA-N 463.544 4.465 0 1 JIAF CO/C=C(C(=O)OC)/C(C)=C/C=C\c1ccc2c(c1)OC(C)(C)[C@H](OC[C@H]1OC1(C)C)CO2 238748671 GQNXUZDKRRAAIW-NCUYFOQVSA-N 458.551 4.462 0 1 JIAF CCOC(=O)/C=C(/OCC)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1/C(=C\C(=O)OCC)OCC 254140596 ACUAXXWAUOZMQY-GTGYPWSZSA-N 464.942 4.352 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586935875 JIVHTWLIURPCPY-LBPRGKRZSA-N 480.484 4.385 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(OC)n(-c4ccccc4F)n3)[nH]c2c1 587156861 UGMNMTIULNTVGP-UHFFFAOYSA-N 493.520 4.373 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](OCC)[C@@]12CCCN(C(=O)C(F)(F)F)C2 587462735 RSSZKXYWMMKMNB-YUXAGFNASA-N 455.473 4.029 0 1 JIAF Nc1ccc(O)c2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587575125 AYGKGJYBXXAPER-WNCULLNHSA-N 451.434 4.130 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)cc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602424 XNYPQJAXTHUDBO-OZXSUGGESA-N 464.470 4.220 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cc(F)ccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587720968 USHPIXGVWCLJHI-FVINQWEUSA-N 456.258 4.042 0 1 JIAF CCCN1C(=O)[C@](O)(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767369 IVLSZDMRMRTTID-CVRXJBIPSA-N 461.375 4.372 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)C(F)(F)F)cc1 587868909 VTAYARZPIFTXPD-UHFFFAOYSA-N 451.348 4.255 0 1 JIAF COc1ccc2c(c1)/C(=C\c1cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc1OC)C(=O)N2 653739020 LIXLSIIYLVFCHM-RGVLZGJSSA-N 475.497 4.453 0 1 JIAF C=CC(=O)N1CCN(c2ncnc(NC(C)C)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1 653830103 HWBPLFOTWOVKSA-UHFFFAOYSA-N 471.561 4.155 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc3ccccc3c2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962622533 CBRMISPAJZIPDD-WRHNGFHOSA-N 461.558 4.499 0 1 JIAF CCOC(=O)[C@@]1(c2c(OC)ccc3ccccc23)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962759453 BJKXRWFATUISGR-YADARESESA-N 457.448 4.301 0 1 JIAF COc1ccc(OC2=C(C)Oc3cc(O)ccc3[C@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)cc1 962897301 CMXCNWOSWCFURU-NVQXNPDNSA-N 463.461 4.085 0 1 JIAF COc1cc2c(cc1OC)[C@H]1C[C@@]3(CC(=O)N1CC2)c1ccsc1CCN3Cc1cccnc1 962999425 RMWVJOMJCXJMTQ-AJTFRIOCSA-N 475.614 4.334 0 1 JIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)NCC(F)(F)F)cc3)C2)c1F 1772611855 OCEDRUYNGMTYNB-MAUKXSAKSA-N 468.495 4.482 0 1 JIAF CNCCN(C)C(=O)CC1=C(C)/C(=C/c2cc(OC)c(OC)c(OC)c2)c2ccc(F)cc21 1772657841 LPWNQGZMCLICJZ-JAIQZWGSSA-N 454.542 4.247 0 1 JIAF CC(=O)O[C@H]1[C@H](OC(C)=O)c2c(cc3occc3c2C)[C@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@]12O 2356487719 JEQXSBQFTLPLPR-MYODJANLSA-N 472.534 4.031 0 1 JIAF COc1ccc2c3c(n(C(=O)OC(C)(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C3 2356577854 UVFKCBGMNYWBCA-HJNYFJLDSA-N 479.577 4.198 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](OC(=O)C=Cc5ccccc5)[C@H](C)C[C@]4(O)C(=O)[C@@]13C)C2(C)C 2356595702 QIOHKPDNCSVMPP-MAQJYZKNSA-N 496.644 4.036 0 1 JIAF Cc1ccccc1CN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356686139 UIEXIZFKSWMEAY-QPXUXIHVSA-N 471.523 4.161 0 1 JIAF CCOC(=O)c1c(NC(=O)CSC2=NN/C(=C3/C=Nc4ccccc43)N2C)sc2c1CCCC2 100519502 VKYGNIJVYVANOC-LTGZKZEYSA-N 495.630 4.366 0 3 JIAF CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 765496 DPCPZPXEILXAQU-JOCHJYFZSA-N 484.641 4.005 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 767096 WQXNIOJRRVICOU-NGYIFUPDSA-N 497.364 4.400 0 1 JIAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F 768391 ONROCDRDFZYSNE-NFBKMPQASA-N 479.577 4.059 0 1 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCC(C)(C)CO 4080155 BRQPOUDRJMPWIN-AZUAARDMSA-N 495.801 4.338 0 1 JIAF CC(C)N1CC(=O)N2[C@@H](c3cccc(Br)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15955911 ZHJUCBFZQBCMTD-KNQAVFIVSA-N 452.352 4.024 0 1 JIAF biogenic C[C@@H](NC(=O)COc1ccccc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26572590 WXOSCZVOVMDOHQ-WZONZLPQSA-N 463.555 4.193 0 1 JIAF N=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28014765 PQVFCLMXCUWYFV-UHFFFAOYSA-N 483.359 4.233 0 1 JIAF CN1CC[C@@H](N(C)C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)C1 28462609 XNCXMOJZOJYPBA-RTBURBONSA-N 494.583 4.336 0 1 JIAF CCc1nccn1[C@@H](c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)c1cncn1C 28712111 QZTKVVWCNAQOLI-QHCPKHFHSA-N 469.940 4.123 0 1 JIAF COc1ccc(Cl)cc1N1CCN(CCn2c(C)nc3c(sc4ccccc43)c2=O)CC1 40585122 LGOXMVBGBCZVNL-UHFFFAOYSA-N 469.010 4.404 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)OCc4ccccc4)ccc3CC[C@H]2O)cc1 40876157 NCYOTRLUVVIBFO-JWQCQUIFSA-N 480.586 4.324 0 1 JIAF Cc1ccc(NC(=O)CCCc2[nH]c3ccccc3c2C2=C(Br)C(=O)NC2=O)cc1 40915700 NRGCCWFOBRSYSL-UHFFFAOYSA-N 466.335 4.200 0 1 JIAF CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)SC)N(O)C=O 45202306 ZTPMCSZXZHXGBS-CEXWTWQISA-N 498.715 4.311 0 1 JIAF O=C(O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c21 45351746 WIMPWBKZHKEQQS-UHFFFAOYSA-N 491.759 4.171 0 1 JIAF in-vitro Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCN1CCOCC1 49109490 HQUFWKLMOPWCFI-UHFFFAOYSA-N 474.483 4.069 0 1 JIAF CC(C)c1cc(C(F)(F)F)c2nc(C(=O)N3CCC(N4CCOC4=O)CC3)c(Cl)n2c1 68266878 ATKLPDOYMIQGBN-UHFFFAOYSA-N 458.868 4.187 0 1 JIAF COc1ccc2cc3[n+](cc2c1OC(=O)c1ccc2c(c1)OCO2)CCc1cc2c(cc1-3)OCO2 71316045 NVVROXAPOZXSDB-UHFFFAOYSA-N 470.457 4.036 0 1 JIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(CN2CCOCC2)c1 72190109 AJUAGPMBUWOEHV-UHFFFAOYSA-N 465.550 4.125 0 1 JIAF investigational CC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1 73139714 KGLWLAUTFWCKHY-SANMLTNESA-N 483.634 4.272 0 1 JIAF O=S(=O)(NCCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1 73280998 VWXHFWLKSSGPME-UHFFFAOYSA-N 473.042 4.159 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)cs1 82070744 YCYBBXWNUSZUKI-IBGZPJMESA-N 492.645 4.108 0 1 JIAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCc3ccccc3Cl)c2cc1OC 82137860 IHWMHVQKFAYJDC-UHFFFAOYSA-N 469.973 4.337 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)cc1 84705308 ACUPSNHTSUMDJF-QHCPKHFHSA-N 472.936 4.380 0 1 JIAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C3=CCCCC3)cc1)[C@@H]2CO 95873172 WYDYTCUPJRILFB-CUYJMHBOSA-N 472.676 4.319 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N[C@H]3CO)cc1 95878301 HNOQQFKVSAASTK-OPXMRZJTSA-N 468.550 4.040 0 1 JIAF CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 100377386 DDJRBTANSYPPCR-PSWAGMNNSA-N 495.631 4.038 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@]1(c1ccc(F)cc1)CO2 101154974 VFXVPEFNCAQRIE-AQMFWULNSA-N 491.556 4.170 0 1 JIAF Cn1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)n1 103279549 AICAOVXNAVJKDY-UHFFFAOYSA-N 490.007 4.245 0 1 JIAF CO[C@]12CC[C@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5 141797214 RMRJXGBAOAMLHD-DQMRIKKTSA-N 467.650 4.414 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CC[C@@H](F)C1)CC2 143487752 UJUTYNBZZPDRAB-DURWQBQJSA-N 486.653 4.080 0 1 JIAF NC(=O)c1nn(-c2cccc(F)c2)c2c1CCc1ccc(NC(=O)c3cccc(F)c3F)cc1-2 165840477 TWXIAKHXXVMKFD-UHFFFAOYSA-N 462.431 4.406 0 1 JIAF Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CNCCC(F)(F)F)c12 169708356 WOZJHVRYLWDLPU-SNVBAGLBSA-N 471.480 4.291 0 1 JIAF Cc1ccc(-n2nc(C3CCN(Cc4ccncc4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204776773 OMRWWARRLYHORW-UHFFFAOYSA-N 492.587 4.250 0 1 JIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc(OC(F)(F)F)c1 220310517 FSKVHUQOQAWOFU-UHFFFAOYSA-N 457.455 4.373 0 1 JIAF CC1=CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4C[C@@H](O)[C@H]5C(C)(C)OC(=O)C=C[C@@]56C[C@@]46CC[C@]23C)OC1=O 238743832 XYEDKUVFIZKJOE-FVQDMYIDSA-N 498.660 4.481 0 1 JIAF CCC(=O)O[C@@H]1CC/C(C)=C\[C@H]2OC(=O)C(C)=C2[C@@H](OC(C)=O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C 238771986 NVEVLIQBRMJMIO-UFYNEICBSA-N 488.577 4.126 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc2c(c1)OCO2 299880985 NENIXDCKKRVMTD-HHRMVHDGSA-N 467.518 4.354 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)CC[C@@H]2CN1C(=O)OC 586988458 RYRIYHHKLBSHOZ-LIVBEALHSA-N 486.524 4.202 0 1 JIAF O=C(Nc1ccc(Cc2nc3nc(Br)c[nH]c-3n2)cc1)c1ccc(Br)o1 587006832 CANMMIXUFHVXET-UHFFFAOYSA-N 477.116 4.266 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342394 DVJVDRPDMMVMPJ-DVBNTOJCSA-N 499.535 4.449 0 1 JIAF CCOC(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OCC)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586060 AZUVTUINKJDKNF-AJTFRIOCSA-N 493.512 4.324 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cnn(-c4ccccc4)c3)c(=O)c3ccccc23)c(O)c1 587667032 GGTSTIWUPKVLTJ-UHFFFAOYSA-N 479.540 4.490 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cc3ccccc3o2)N[C@H](C)Cc2ccc(F)c(Br)c21 587832178 ZDZCQFFUMUMEFP-IPQOISQHSA-N 460.299 4.244 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 587859404 ISYRCIONPUCCTR-UHFFFAOYSA-N 474.753 4.245 0 1 JIAF CCOC(=O)CCC[C@]1(c2ccc(OCCOC)cc2)NCCc2cnc3c(OC)cccc3c21 963070447 VCVHXICOIXIMTD-MUUNZHRXSA-N 478.589 4.391 0 1 JIAF CCOc1ccc2[nH]c(=O)c([C@@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)cc2c1 963183103 SIWIVGBSQYAFHZ-LPHOPBHVSA-N 466.843 4.287 0 1 JIAF COc1cc2c(cc1OC)[C@H](C1=COc3ccccc3[C@@]13NCCc1ccc(O)cc13)OCC2 963350356 BBYNKLIHDLFVFL-IZLXSDGUSA-N 457.526 4.389 0 1 JIAF Cn1cc2c([C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)cccc2n1 963417042 PXMMCEGHYMKJPC-ZCYQVOJMSA-N 450.498 4.296 0 1 JIAF COCCNS(=O)(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1 1772593084 HDLUTDBWXJSDMI-UHFFFAOYSA-N 466.485 4.139 0 1 JIAF CN[C@@H](C)C(=O)Nc1cc(-c2ccnc3cc(F)cc(F)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772598034 NHQKASIVXKUPSG-LBPRGKRZSA-N 496.905 4.422 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](CO)[C@@H]4CCCO4)c(Cl)c3C2=O)c(O)n1 1772609434 MGRNSIQUUQNPAS-HKUYNNGSSA-N 465.377 4.164 0 1 JIAF COc1cc(N(Cc2ccc(F)c(Cl)c2F)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772652074 LBXDHNIMLOJYEX-LSDHHAIUSA-N 450.869 4.342 0 1 JIAF Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(OCCCO)c4)CC3)cc2oc1=O 1857569112 QLFPNOYDCBXGNI-UHFFFAOYSA-N 451.563 4.462 0 1 JIAF O=S(=O)(NC[C@]1(O)C[C@H](c2ccccc2)Oc2ccccc21)c1cccc(Br)c1 1857594329 AFFFNNZKUVBKJA-FGZHOGPDSA-N 474.376 4.139 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(CCc3ccc(F)cc3)C(=O)[C@@H]21 1857616991 ZERIGJALQBIPQT-IMSXRSKXSA-N 472.453 4.173 0 1 JIAF O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)N1CCN(C(=O)c2ccco2)CC1 4057147 GUPHTHSGBNNSPA-UHFFFAOYSA-N 469.994 4.437 0 3 JIAF COc1ccc([C@H]2C=CCN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18207948 KJOMBQAUYNHBID-AREMUKBSSA-N 494.588 4.473 0 3 JIAF Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21 13473164 SGSLVQYAGBCGFJ-UHFFFAOYSA-N 469.570 4.402 0 1 JIAF CCN(CC)CCn1ccc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21 13611680 PYXYXDOAMGMGFK-UHFFFAOYSA-N 452.005 4.147 0 1 JIAF O=S(=O)(Nc1ccc2c(ccn2CCN2CCCCC2)c1)c1c(Cl)nc2sccn12 13611687 VRGJFPLLFDBSMA-UHFFFAOYSA-N 464.016 4.291 0 1 JIAF CC(C)NC(=O)Cc1cccc(CN2C(=O)[C@H](NC(=O)Nc3ccccc3)CCc3ccccc32)c1 13798736 GNWMRGVKLOQRPP-RUZDIDTESA-N 484.600 4.423 0 1 JIAF COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(OC)c3)c(O)c2)c(O)c1 15266116 JKSDWRCSMYWFLI-UHFFFAOYSA-N 496.468 4.177 0 1 JIAF biogenic Nc1cccc(CN2C(=O)N(C3CCCC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 27104678 OHWAQALVSGFTOH-XAZDILKDSA-N 499.655 4.393 0 1 JIAF CCCc1c(OCCCOc2cc3c(cc2C(C)=O)CC[C@H](C(=O)O)O3)ccc(C(C)=O)c1O 29550908 YLOXBPKCBKGMRW-JOCHJYFZSA-N 470.518 4.376 0 1 JIAF N=C(NCCCCCCCCN1CCCCCCCCN/C(N)=N/C1=O)NCc1ccccc1 45261868 PMLALILBISRTAT-UHFFFAOYSA-N 471.694 4.322 0 1 JIAF COc1ccc([C@@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=C3S[C@@H](C)C(=O)N32)cc1OC 49113280 MHNGKGYICJWOTJ-JQOQJDEVSA-N 450.560 4.268 0 1 JIAF COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(Br)cc4)nn23)cc1 72125840 JRNKRQYSMCFYPU-UHFFFAOYSA-N 493.325 4.093 0 1 JIAF COC(=O)c1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@H](c2ccccc2)CN3)cc1 82209483 PSHBRCFGDQORDK-QHCPKHFHSA-N 488.588 4.004 0 1 JIAF COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(s1)-c1ccnc(n1)N2 84725494 GBFWZCHKVJJGKE-ONEGZZNKSA-N 452.580 4.492 0 1 JIAF CCCC[C@H](O)[C@H](O)/C=C/C(Cc1cccc(O)c1)=C(/CCCCCCCC(=O)O)C[C@H](O)CO 85490852 DIBCPXPVQYYRGQ-BKGKYQKKSA-N 492.653 4.258 0 1 JIAF biogenic,in-vitro CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C 95687969 MQFSDIHVRAKUPD-RNHFSVANSA-N 467.610 4.155 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95702149 YXVUURBIIVURJU-MVYHEMRASA-N 495.570 4.379 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3C)cc1 95865136 FNXFPPYQKSYJER-DURWQBQJSA-N 475.633 4.336 0 1 JIAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccccc4)cc2)[C@@H]3CO)c1 95873306 SUZMMAYJYOJDFY-PKTNWEFCSA-N 476.642 4.275 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3C[C@H]4C=C[C@H]3C4)cc2)cc1 101076181 QRYNIQQRBVXXSN-DJPFJPOOSA-N 461.591 4.003 0 1 JIAF Cc1ncccc1Oc1ncnc(OC2C[C@@H]3CC[C@@H](C2)N3C(=O)OCC(F)(F)F)c1C 101417570 PTRHKBLJKYCVLV-GJZGRUSLSA-N 452.433 4.354 0 1 JIAF Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc([C@@]4(O)CCCOC4)ccc3Cl)nnc12 145968460 HZSBOZQKVGBRRJ-HXUWFJFHSA-N 463.847 4.318 0 1 JIAF C[C@@H](NC(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)c1ccccn1 147474310 ZMQQTGKVVFPDSJ-HXUWFJFHSA-N 455.562 4.079 0 1 JIAF C[C@H](NC(=O)N1CCC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709666 WFHRUGIXXZVKDV-LQBOVUBWSA-N 472.536 4.250 0 1 JIAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCCOc3cccc(Cl)c3)ccc1-2 219836327 VXTHTCNCTWESOA-OAQYLSRUSA-N 468.937 4.135 0 1 JIAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2cnco2)cc1 261118489 JDYTXELXHKVAIL-AYPBNUJASA-N 475.561 4.369 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299879243 KKOGUKCKNVWNRO-HYZYYIOASA-N 474.557 4.426 0 1 JIAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)[C@H]2CCCCN2c2ccccc2)cc1Cl 473154455 HRNVXNSOTQUOOB-LJQANCHMSA-N 462.381 4.151 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(C)c(Br)cnc2[nH]1 586936886 ORRUHRXTZPZKDF-HNNXBMFYSA-N 483.457 4.418 0 1 JIAF CC(C)(SCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(=O)O 586959720 POMQSJGQWVZOGQ-UHFFFAOYSA-N 473.498 4.479 0 1 JIAF CN1CCN(c2ccc3nc([C@@H]4C[C@@H]5CCCC[C@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)CC1 586960823 PATPZJITVVNDOK-OWAUWMPXSA-N 479.650 4.009 0 1 JIAF O=C(O)c1cc(Br)cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586968902 DQMZWADVNOSQLO-UHFFFAOYSA-N 475.280 4.095 0 1 JIAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(O)nc(N)nc6[nH]5)cc4)nc(O)c23)C1 587037453 FECWMSKXHLQKSK-SNVBAGLBSA-N 459.535 4.200 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Br)ncc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240321 SRRUXANZLYPPHD-SZELWCTASA-N 451.365 4.275 0 1 JIAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cccc(I)c3[nH]2)cc1 587243737 ATCZBEHECHVIMI-UHFFFAOYSA-N 458.259 4.307 0 1 JIAF C[C@@]1(CSc2nnnn2-c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369558 KMTKQHXWXYLVBY-QPPBQGQZSA-N 462.506 4.417 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1c(C(C)(C)C)[nH]c4ccc(S(=O)(=O)N(C)C)cc14)[C@@H](C2)C3=O 587447537 BNRAONUOPUDXDM-SBUREZEXSA-N 468.575 4.213 0 1 JIAF CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCCN1CCOCC1 587518115 AXKYTRCICPJNBL-VWLOTQADSA-N 451.563 4.382 0 1 JIAF O=C(C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(=O)NC1CC1 587547629 MSFRLWPHDSOVQU-BKMJKUGQSA-N 477.900 4.141 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@H](NC(=O)C(F)(F)F)c1ccsc12 587551358 ZXCSNDXMUWDOOR-PCMMCCAGSA-N 461.417 4.434 0 1 JIAF O=C(COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)NCc1ccco1 587578221 NCAJUILGZHBYME-SQHAQQRYSA-N 471.465 4.383 0 1 JIAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607082 FQGSHKOPHDDPTG-QHWMMSMNSA-N 460.482 4.360 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587677124 GVWOPWKHTGVMHG-DGIBIBHMSA-N 468.164 4.413 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)Oc3cc(Br)ccc32)N1 587682965 MMFULAQSWYOLIA-YYSFKGJASA-N 455.121 4.438 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(I)s2)N1 587733549 ONRNOIGTZAUZMN-PWCHPLFNSA-N 453.118 4.273 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 587740147 WTTIEMWVOHYUSW-BWKAKNAASA-N 458.100 4.220 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587800674 YEQFYOZNINETKM-OEVHLYDDSA-N 464.331 4.126 0 1 JIAF Cc1cc(OCC(=O)N[C@H]2CC[C@H](NC(=O)COc3ccc(Cl)cc3)CC2)ccc1Cl 621471758 OLBRNFRYPYQFDB-IYARVYRRSA-N 465.377 4.303 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cccc3ccccc23)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962625341 LYSNCBCDDBRUHX-WRHNGFHOSA-N 461.558 4.499 0 1 JIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2cccc(OC)c2)(c2c[nH]c(C(=O)NCCCN(C)C)c2)N1 962942916 CSYCYTYKSQFDCI-RCRUUEGKSA-N 499.659 4.402 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)s2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963659 YIHISSQATRPBQO-NRFANRHFSA-N 487.927 4.448 0 1 JIAF COc1cccc([C@]2(c3ccc(C4OCCO4)s3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963032661 SKHGLDAKJZPWQL-QMTYFTJSSA-N 462.571 4.147 0 1 JIAF CC[C@H]1CC(=O)C[C@]2(C1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963068735 QKPZUWXIXMMIIH-BZIBFJQFSA-N 470.566 4.140 0 1 JIAF CC[C@@H]1CC(=O)C[C@]2(C1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963068761 QKPZUWXIXMMIIH-LGDHUKKKSA-N 470.566 4.140 0 1 JIAF Cc1cc(C)n(-c2ccc([C@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2)n1 963137897 HBVWRELQLAKNRS-MOPGFXCFSA-N 454.552 4.281 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 963178652 DOZJYNPFOVQRSS-CRAIPNDOSA-N 480.291 4.032 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC(N2CC[C@@H](F)C2)C1 1772578705 GTOFFVNUDBXLGX-MRXNPFEDSA-N 460.431 4.309 0 1 JIAF COc1cc(C(=O)N2CC[C@H](O)[C@H](C)C2)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772610105 JUKYMUDXJNGELI-VMDGZTHMSA-N 461.921 4.455 0 1 JIAF C[C@@H](c1ccc(Cl)cc1)n1nnc2c1N(C)C(=O)C(C)(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21 1857542335 JSDXHDFIVPJNOU-RZFZLAGVSA-N 484.387 4.459 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COc4ccc(F)cc4)C3)cc2c1 1857550718 LDQTVHJRJHDWQP-JOCHJYFZSA-N 487.531 4.248 0 1 JIAF COc1cc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc(OC)c1OC 1857566810 WCJKMNUMWCNNNE-MDZDMXLPSA-N 481.574 4.324 0 1 JIAF CCOC(=O)C1=C(CN2CCCCC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 1857754485 ANUAOWFSFJHYMP-IBGZPJMESA-N 462.978 4.330 0 1 JIAF CCCCCC[C@@](C)(O)[C@H]1Cc2c(cc3c(c2OC)C(=CCN2C=CNC2)C=C(C(=O)OCC)O3)O1 2356815515 CSMKDANDAZHNFR-UFHPHHKVSA-N 498.620 4.277 0 1 JIAF COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NC2CCC(C)CC2)c2cc(C)cc(C)c2)c1 201440823 YJMAGEYRQMXBQR-UHFFFAOYSA-N 474.623 4.211 0 3 JIAF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccco1)c1ccc(Cl)cc1 1491465 PNQFAKVOOYJITA-UHFFFAOYSA-N 454.891 4.178 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N1CCOCC1 4215613 RGUIBWKOOOVNOL-SFTDATJTSA-N 483.403 4.339 0 1 JIAF COc1ccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)c(OC)c1 8598886 FYOUKHQCBXQJHK-UHFFFAOYSA-N 483.473 4.034 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@H](O)C[C@@H](O)[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]12C 13783675 UWNQSONNONTGTF-CWEIXOSOSA-N 486.605 4.336 0 1 JIAF Cc1nnc2n1C1=C(C(c3ccccc3Cl)=N[C@H]2C)[C@H]2CCN(C(=O)C3CC3)C[C@H]2S1 26151791 HKRNLAZEYNQDEI-ULFGMLNVSA-N 453.999 4.346 0 1 JIAF O=C(O)c1ccc(NC(=S)Nc2ccc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)cc2)cc1O 27729408 WQCZGNUNAAZJHD-UHFFFAOYSA-N 498.542 4.112 0 1 JIAF O=C1NCN(c2ccc(Cl)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2 28564041 JOHACOBDYIRESQ-RCZVLFRGSA-N 457.977 4.038 0 1 JIAF C[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1 40950824 LMIDTIHLIAUTKA-UYAOXDASSA-N 499.574 4.337 0 1 JIAF CN1CCc2ccccc2[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179333 WQRNYRYXJVKIRS-VWLOTQADSA-N 482.588 4.403 0 1 JIAF Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1 88346113 IHFBFGKMHZJUIQ-UHFFFAOYSA-N 458.909 4.133 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95700021 BWPDTACRMIDUAX-DFIYOIEZSA-N 488.588 4.133 0 1 JIAF COc1ccc(-[n+]2noc(O)c2Cn2c(-c3cccc(Br)c3)nc3ccccc32)cc1 98085697 AEPULGMFMQJQNW-UHFFFAOYSA-O 478.326 4.493 0 1 JIAF COc1ccc2c(OCCCN3CCN(Cc4cccnc4)CC3)c(-c3ccccc3)c(=O)oc2c1 103198008 RSGAPKRJXCNGEP-UHFFFAOYSA-N 485.584 4.450 0 1 JIAF O=C(N[C@H]1CC[C@H](Cn2ccc(N3CCNC3=O)n2)CC1)c1cc(C(F)(F)F)ccc1Cl 117304235 YPJPOBMCXNYBOD-OTVXOJSOSA-N 469.895 4.074 0 1 JIAF COc1cc(-c2cn([C@@H]3CCc4ccccc4N(CC4CC4)C3=O)nn2)ccc1-n1cnc(C)c1 146495943 BIACFOILHHDYPR-RUZDIDTESA-N 468.561 4.378 0 1 JIAF CN1CCC(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1 146987523 VEAVKJXAAKWVEK-UHFFFAOYSA-N 461.591 4.353 0 1 JIAF Cc1ccc(/C=C2\CN(CCN3CCOCC3)C[C@@H]3C2=NC(=S)N[C@@H]3c2ccc(C)cc2)cc1 169730296 CWPXNFBMSPIURZ-QQPDDWEHSA-N 474.674 4.021 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3Cl)C2)cc1 261164522 RPECSEFCQZPCJE-SUMWQHHRSA-N 454.905 4.019 0 1 JIAF CNc1cnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(NCCO)n1 474609687 SMNSGQULQADKFO-UHFFFAOYSA-N 490.029 4.341 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4(c5ccc(O)cc5)CCOCC4)[nH]c3c2)cc1 586913493 LVNAHAHRTMBCIH-UHFFFAOYSA-N 479.558 4.174 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2c1 586914431 IQOWTHSJAPFVPW-UHFFFAOYSA-N 465.531 4.410 0 1 JIAF FC(Br)(Br)c1nc2c(I)cnc(Cl)c2[nH]1 587086552 CVRCLTZQNLPMKZ-UHFFFAOYSA-N 469.277 4.086 0 1 JIAF CN1CCN(c2ccc3nc(-c4ccccc4NS(=O)(=O)c4cc(F)ccc4F)[nH]c3c2)CC1 587141272 PJGLOVSPTIBIQW-UHFFFAOYSA-N 483.544 4.061 0 1 JIAF COC(=O)c1cc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2c(F)c1Nc1ccccc1 587170054 NCJHJXHZJAECGB-UHFFFAOYSA-N 486.500 4.192 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Br)ncc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240319 SRRUXANZLYPPHD-RPLLZPRCSA-N 451.365 4.275 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21 587409192 HEACMYLPMFLWFV-HSZRJFAPSA-N 454.935 4.278 0 1 JIAF CC[C@@H]1[C@H](C(=O)OC)[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583810 VCISEAFSHNDIFP-VKUWRZNHSA-N 497.544 4.301 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(F)cc21 587736874 XFERUBRGRYMEBD-CWKPULSASA-N 467.285 4.453 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1-n1c2nc2ccccc2c1=O 587790065 GNMHXRCAOIWQHI-RZFZLAGVSA-N 462.322 4.427 0 1 JIAF O=C(O)[C@H]1Cc2cnccc2[C@H](c2cnc[nH]2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962566226 DXKBIEPZAJBFIV-JWQCQUIFSA-N 466.497 4.155 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)C1(C)C 962923047 UDAZQIJWHCRELH-UZINWLIJSA-N 468.550 4.302 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1ccsc1C=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963733051 WLSUUYUYUXBSHR-XMMPIXPASA-N 474.538 4.416 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cccc(F)c1S(C)(=O)=O 963855782 TXPATGLUHQGVOU-IERDGZPVSA-N 477.554 4.264 0 1 JIAF Cc1cccc2c1[C@@](c1cnn(C)c1C)(C(F)(F)F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862802 HGLZKVPGYWFOQH-ZHRRBRCNSA-N 467.488 4.479 0 1 JIAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc3ccccc23)C[C@H]1c1cccs1 1772581354 KJOMPEJABZPODX-QFIPXVFZSA-N 454.617 4.116 0 1 JIAF N[C@H]1CC[C@@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccccc2)CC1 1772635135 RUFOCWIZLKLQEG-MIRVZWSXSA-N 494.589 4.225 0 1 JIAF COc1cc2c(=NC3CCN(C(C)C)CC3)[nH]c(C3CCCCC3)nc2cc1NCCN(C)C 1857597510 SQELADKJRAEXMJ-UHFFFAOYSA-N 468.690 4.366 0 1 JIAF Cc1ccccc1N[C@@H]1CCN([C@H]2C(F)=Cc3c4n(cc(C(=O)O)c3=O)-c3ccccc3O[C@H]42)C1 1911577744 BRIMTIRSLGLTHB-PNISEAIOSA-N 473.504 4.157 0 1 JIAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356301096 VFAANDPJNGONEO-ISJGIBHGSA-N 452.643 4.052 0 1 JIAF C[C@@H]1C[C@H](C(C)(C)O)O[C@H]1[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356798087 OVTYCQOQLGRWKT-GDPJXUMTSA-N 490.725 4.293 0 1 JIAF COc1ccc(S[C@]2(C(=O)NCc3ccccc3)CC(=O)N[C@@H]2c2ccc(OC)cc2)cc1 203470056 LBAMSGRHHUJWCT-AOYPEHQESA-N 462.571 4.112 0 3 JIAF CCOC(=O)c1cccc([C@@H]2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1 1490989 FSSLOFIETJPRRA-QHCPKHFHSA-N 453.516 4.392 0 1 JIAF CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492529 BEEPZKMKLKANRC-OAQYLSRUSA-N 453.608 4.327 0 1 JIAF O=C(O)CC/C=C\C[C@@H]1CN(S(=O)(=O)c2cccc3cnccc23)C[C@H]1c1ccccc1O 27101541 UBJAMZPBAMJFDV-NMAOECDQSA-N 466.559 4.156 0 1 JIAF C[C@H](CCCn1cncn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28978282 FQOXLJTWNOIMKF-OAHLLOKOSA-N 469.394 4.141 0 1 JIAF COC(=O)CCC/C=C(/c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1 34086794 CGPUDIUUVSBGLW-OCKHKDLRSA-N 467.518 4.319 0 1 JIAF CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2-c2ccccc21 40423455 VWHKZURJHYEPPX-UHFFFAOYSA-N 481.600 4.396 0 1 JIAF COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)c(F)c1 45302828 UWCDNJFSRHNKJN-UHFFFAOYSA-N 497.636 4.164 0 1 JIAF COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128828 DFXMIKFNPFDGLK-UHFFFAOYSA-N 491.636 4.462 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 82195020 CHTKCUSVOJRYFS-POAQFYNOSA-N 491.654 4.108 0 1 JIAF O=C(NCc1cn(CSc2ccccc2)nn1)Nc1cccc(C(=O)NCc2ccccc2)c1 84669090 QEWZCDJHNPZJON-UHFFFAOYSA-N 472.574 4.280 0 1 JIAF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(O)cc3)cc2)[nH]1)C(C)C 95603982 KPOLPGLLLIQQCZ-GOTSBHOMSA-N 462.550 4.493 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCc1ccccc1)[C@@H](C)CO2 95687079 MUZSUMAYYRPTFF-YZIHRLCOSA-N 481.637 4.084 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95687292 KMNVMWYFKSTSRQ-IPVFLDMMSA-N 481.637 4.431 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 95715603 CDADHUOSEIVGOP-WZOHSFFVSA-N 492.620 4.423 0 1 JIAF O=C(Cc1cccc(Br)c1)OCCOC1=C(c2ccc(Cl)cc2)C(=O)OC1 96914300 KMLBHYHNLBXREN-UHFFFAOYSA-N 451.700 4.173 0 1 JIAF Cc1onc2c1C[C@@]1(CC2)Cc2ccc(-c3cc(F)cc(Cl)c3)cc2[C@]12N=C(N)N(C)C2=O 141776411 DNOOGMCBXHNTTH-JWQCQUIFSA-N 464.928 4.156 0 1 JIAF NC(=O)n1cc(NC(=O)N2[C@H](CNC(=O)Oc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc21 148021758 DPRZPHKUWWQDJF-ZJNRKIDTSA-N 485.903 4.144 0 1 JIAF CCc1ccc(N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148257180 FJTCGAJMYGPZPT-FQEVSTJZSA-N 458.530 4.462 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3CC(=O)N(C)C)cc2)o1 169696387 XKPPCNRXBMEQOW-CLJLJLNGSA-N 486.568 4.384 0 1 JIAF O=C(C[C@H]1CCCOC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697216 HZRDMMLAWDPBJF-XPNTWCBSSA-N 456.627 4.477 0 1 JIAF CN1CCC(Nc2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)CC1 205017699 IMTTXYPMOVLULF-UHFFFAOYSA-N 488.596 4.474 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1 217426585 UGMWZDGPRLEDLZ-USBNGQNGSA-N 464.309 4.318 0 1 JIAF [C-]#[N+]c1ccc(NC[C@@]2(c3ccccc3)CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)nc1 261192369 ZPQDBXUTLMYCEP-LSYYVWMOSA-N 468.557 4.400 0 1 JIAF COc1ccc(NC(=O)c2ccc(C)c(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 299822305 OAEKHWSNFVSYJR-UHFFFAOYSA-N 488.588 4.356 0 1 JIAF O=C(CSc1nc(O)c2ccccc2n1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 299847391 PAMUWGVDNNJVJY-QAQDUYKDSA-N 461.547 4.320 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1OC 299887097 YHCYCASNFIEUML-WSGUNEBOSA-N 475.383 4.073 0 1 JIAF COc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1Cl 586950043 NOKIZBDMBZXVCK-UHFFFAOYSA-N 471.922 4.464 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c2c1 587069351 JMHCBUGMGWNODO-MRXNPFEDSA-N 470.982 4.311 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3nnn(Cc4ccc(Cl)cc4)c3C)nc2c1 587073653 KSRZGAUDQJXOOP-UHFFFAOYSA-N 460.719 4.381 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(Cl)cc(C(=O)OC)cc2[nH]1 587181554 UZVIUGIDDDQHJS-MRVPVSSYSA-N 458.687 4.442 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 587485331 VDCBRMYQLZVPQB-FTJBHMTQSA-N 462.454 4.182 0 1 JIAF COC(=O)COc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540890 RSSHFXGEUXTMTJ-NFBKMPQASA-N 485.286 4.409 0 1 JIAF CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587543790 JMXALQOQWYQYEH-AUSIDOKSSA-N 466.287 4.378 0 1 JIAF NC1CCN(CC[C@@]2(c3ccc(Cl)nc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587551981 LYWBRISRPZBDBC-OZXSUGGESA-N 479.964 4.111 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)C(=O)Nc3cccc(C)c3)c(=O)c3ccccc23)c(O)c1 587666870 GUKHSQHFHOTLFZ-UHFFFAOYSA-N 470.529 4.203 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@H]1COCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587757483 VINNFHUTNKJOMY-CTSYGLHRSA-N 457.384 4.267 0 1 JIAF CC(=O)CC[C@]1(c2ccc(S(C)(=O)=O)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845514 BDVSYBGMMMSGLU-YEJXKQKISA-N 468.388 4.139 0 1 JIAF CCCN(CCN1CCN(Cc2c[nH]c3cccc(Cl)c23)CC1)[C@H]1CCc2nc(N)sc2C1 653780337 BOPGDLXVUHEKFP-IBGZPJMESA-N 487.117 4.247 0 1 JIAF CCOC(=O)CC[C@]1(c2cccc(CN3CCOCC3)c2)c2ccc(F)cc2C[C@H]2CCCN21 963110356 QWSUKAZRRKRAQD-NAKRPHOHSA-N 466.597 4.265 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cccc(I)c1)c1ncco1 963633491 IMZAYKIXUNDKRG-ZSEKCTLFSA-N 476.314 4.123 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2Cl)no1 1772576983 HJSGEOWEKHAQKS-IEVXNVSRSA-N 482.299 4.457 0 1 JIAF O=C(c1n[nH]c2c1CN(CC1CC1)CC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1 1772612638 LLZJRMIXDPBPBN-UHFFFAOYSA-N 468.470 4.495 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@@H](CC(=O)NC2CCCCC2)C1 61923519 OJXWMYIQCYLPNV-HXUWFJFHSA-N 457.590 4.156 0 3 JIAF Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(Cc3c[nH]cn3)C2=O)c1 3783509 SYNRPHGHCPARDX-RUZDIDTESA-N 464.529 4.250 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OC)c1 4052887 SEFSNUFJRCDQSA-AZGAKELHSA-N 460.530 4.163 0 1 JIAF CC1(C)CC(NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)CC(C)(C)N1 15959622 WYWNIVVOBLWGKZ-VWNXMTODSA-N 456.590 4.063 0 1 JIAF biogenic Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3cccc(C#N)c3)c2=O)c2ccccc21 25417896 VHFOMFCEHOCODL-RTWAWAEBSA-N 492.583 4.475 0 1 JIAF biogenic CCC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 27196684 RGINBXZZDLGYDX-FADNFLOSSA-N 464.599 4.390 0 1 JIAF COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 27651280 FYHSMVNHGKEDAV-VDKIKQQVSA-N 482.621 4.135 0 1 JIAF O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1 28870405 XJNWVZSDYXIIEY-UHFFFAOYSA-N 483.559 4.240 0 1 JIAF CCCCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1ccco1 43553254 CALIITZYMHRZCC-WDOULJOOSA-N 475.655 4.070 0 1 JIAF biogenic O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccc(F)cc3)cc2)cc1F 45190325 JWEKBAMNFWCBRG-UHFFFAOYSA-N 485.600 4.296 0 1 JIAF COc1ccc(C2=NN(Cc3ccc(Cn4ccnc4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 45350858 QTASPQPKKWVMSC-XZOQPEGZSA-N 456.546 4.278 0 1 JIAF CN(C)CC(=O)N[C@@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12 73409372 KNVOICXEDILAGT-RUZDIDTESA-N 479.584 4.446 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCc2ccccn2)co1 82074633 FXVPRSAZYBGYEX-RUZDIDTESA-N 485.540 4.146 0 1 JIAF O=C(NCc1cn(CSc2ccccc2)nn1)Nc1cccc(C(=O)NCCc2ccccc2)c1 84669455 LCRAOMHIYMWKGP-UHFFFAOYSA-N 486.601 4.322 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95691255 QXMKZAKCOIHKOR-MVYHEMRASA-N 497.611 4.294 0 1 JIAF O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1c2ccccc2CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)O 95872293 VOLYTURCGBYJQD-PENNKFATSA-N 464.606 4.088 0 1 JIAF CCC[C@@H](Nc1ccc(-n2cc(-c3ccccn3)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170569 VHRAVAIWHJGFEA-XMMPIXPASA-N 484.560 4.487 0 1 JIAF O=C1N(Cc2cncn2Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173156 AXQVXRUOOIQUES-UHFFFAOYSA-N 466.589 4.284 0 1 JIAF CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2F)[nH]1 96941679 OPWHKCBRLDVXPT-QFIPXVFZSA-N 465.573 4.413 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@H]3CCCc4cccc(F)c43)C(F)(F)F)cc12 101409130 WXXUKRKMEGOASI-FPTDNZKUSA-N 464.415 4.378 0 1 JIAF COc1cc(C(=O)N[C@@H]2CCCN(Cc3ccc(Br)cc3)C2)ccc1-n1cnc(C)c1 103224814 WNAODUGGPXHAQZ-OAQYLSRUSA-N 483.410 4.346 0 1 JIAF C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 169302302 PLAIXKHPEVMPQK-ULQOMZCQSA-N 458.661 4.213 0 1 JIAF Nc1nccc(Oc2ccc(N3CCC[C@H](C(=O)Nc4ccccc4)S3(=O)=O)cc2F)c1Cl 169333331 IPXNAVIIYNCYIS-LJQANCHMSA-N 490.944 4.186 0 1 JIAF CCNc1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cccnc5)c4)ccnc32)ccc1C(N)=O 169703541 XEHOZYXZSZFRAL-UHFFFAOYSA-N 466.549 4.322 0 1 JIAF O=C(Nc1nc(C(F)(F)F)c(S(=O)(=O)Cc2ccc(F)cc2F)s1)c1ccccn1 198929993 LNEGTGUJXPDVFJ-UHFFFAOYSA-N 463.409 4.061 0 1 JIAF CCCS(=O)(=O)Nc1cc(Cl)cc(C2=C(c3ccnc(N)n3)O[C@@](C)(CC(C)C)C2=O)c1F 220279937 SFNRBCHYINVQDD-QFIPXVFZSA-N 496.992 4.275 0 1 JIAF CCOC(=O)Cc1ccc2nc(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2c1 586915210 IMEQRLBEIDLQGJ-GIDUJCDVSA-N 478.545 4.483 0 1 JIAF O=S(=O)(NCCc1nc2cc(Br)cc(F)c2[nH]1)c1c(Cl)cccc1Cl 586942101 AVHLGFCMMCSCIK-UHFFFAOYSA-N 467.147 4.292 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(F)cc(Br)c3[nH]2)c1 586950735 BUUDRVUDRORFAV-UHFFFAOYSA-N 489.164 4.335 0 1 JIAF CCOC(=O)Cc1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587006111 HSCQANSILSIDLN-UHFFFAOYSA-N 466.335 4.308 0 1 JIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587113655 RPZGPKUEJKOYRI-JOCHJYFZSA-N 470.455 4.041 0 1 JIAF FC(F)(F)c1cc(Br)cc2nc(-c3nccnc3I)[nH]c12 587186812 VGYUIGSYQJUUJK-UHFFFAOYSA-N 469.002 4.406 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)nc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240078 QVCQVQTYBGHDDO-CJAGKMTESA-N 451.365 4.275 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1coc3c(CSc4nncn4C)cc(Cl)cc3c1=O)O2 587409146 KOLZTRGUBCPGOP-LJQANCHMSA-N 482.949 4.464 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O 587516533 CXOONYNDPPTTJF-JHOBJCJYSA-N 493.515 4.258 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587580892 JPJXATVVAYKRSM-GJZUVCINSA-N 472.453 4.052 0 1 JIAF COc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587789543 DSXNPZYAUIROSJ-AMXDTQDGSA-N 459.315 4.449 0 1 JIAF COc1ccccc1[C@@]1(/C=C2\NC(=O)CS2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587856899 JLDVXBBICNOXHZ-KNFCLAEZSA-N 463.372 4.079 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(S(=O)(=O)N(C)C)c1 587859417 IZQYYUQDNFOUMJ-UHFFFAOYSA-N 468.362 4.194 0 1 JIAF COc1ccc([C@]2(c3ccc(N)cc3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1OC 962632784 JEUAYAYAXYDMSZ-YKSBVNFPSA-N 488.462 4.075 0 1 JIAF COc1ccccc1[C@]1([C@H]2CCC[C@@H](C(=O)O)C2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962641507 OHYDIXZYSGRQAW-FMGZEXBFSA-N 488.584 4.477 0 1 JIAF Cc1cccc([C@@]2(c3ccccc3CN3CCN(C)CC3)NCCc3nc4ccccn4c32)c1C 962988374 NSZBOXXLKWEEMO-PMERELPUSA-N 465.645 4.136 0 1 JIAF Cc1ccc([C@@]2(CC(=O)C(F)(F)F)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)o1 963139981 IXGQKTQDDHTJLP-BLVKFPJESA-N 474.457 4.056 0 1 JIAF CCOc1c(OC)cccc1[C@@H]1c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963148409 ZPJBQYGJSQYYQI-XMMPIXPASA-N 462.546 4.481 0 1 JIAF FC(F)(F)c1cccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCCO5)oc3=S)CC2)c1 1772574933 FUKMZEDZDHQFAI-UHFFFAOYSA-N 478.496 4.442 0 1 JIAF CSc1ccc(/C=C2/C(C)=C(CC(=O)NCCN3CCNCC3)c3cc(F)ccc32)cc1 1772575079 MIFRIKZZDUCVOF-HAHDFKILSA-N 451.611 4.287 0 1 JIAF COc1ccc(N=c2cc[nH]c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)cc1C 1772575960 JBDCWVOLOSBBFU-UHFFFAOYSA-N 489.597 4.405 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2cc(Br)ccc2n3C)c(OC)n1 1772590154 VNQTWZAAKMZRTB-UHFFFAOYSA-N 476.352 4.307 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)cc5F)c34)C2)cc1 1857587367 LNGQPHQTQICUEW-UHFFFAOYSA-N 488.541 4.469 0 1 JIAF Cc1cc(C)c(S(=O)(=O)Nc2ccc([C@@]3(O)CSC(=S)N3Cc3cccnc3)cc2)c(C)c1 1857632883 VQIZOVABTHXKGQ-DEOSSOPVSA-N 499.683 4.487 0 1 JIAF Cc1nc2ccccc2c(=O)n1C/C=C/c1ccc(C(=O)CN2C(=O)COc3ccccc32)cc1 1857645188 QCUXZVNMNMFHOO-VOTSOKGWSA-N 465.509 4.027 0 1 JIAF CCCN1C(=O)[C@@H](C)c2cc(C(=O)CN3CCN(c4noc5cc(Cl)ccc45)CC3)ccc21 1857765571 LVZMEOVUHPCHCH-INIZCTEOSA-N 466.969 4.346 0 1 JIAF C[C@@]1(CO)[C@H]2Cc3sc(-c4cccnc4)nc3[C@H](CC(=O)NCc3cccs3)[C@@]2(C)CC[C@H]1O 2356321197 VGSDAKZQVYCSIW-VDOLTEJLSA-N 497.686 4.389 0 1 JIAF CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356727684 RHVLWSXKCVDNIJ-PXGXUAFYSA-N 474.594 4.315 0 1 JIAF O=C1C[C@H]2C(C=Cc3ccc(O)cc3)=C[C@@]1(O)[C@H](c1cc(O)cc(O)c1)[C@H]2c1ccc(O)cc1 2356783932 MPKRUEWLEIRQDO-WOHWVRMTSA-N 456.494 4.350 0 1 JIAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3S(=O)(=O)c3cccs3)on2)c(C)c1 61907658 GRIPGVFPHNGLCL-SFHVURJKSA-N 461.565 4.221 0 3 JIAF O=C(CCCCCn1c(O)c2cc(Br)ccc2nc1=S)NC[C@H]1CCCO1 198351175 AOYZFZDNOOXGLR-CQSZACIVSA-N 454.390 4.089 0 3 JIAF O=C(CCc1ccccc1)c1cccc(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1 13529270 YKPBKGMQMVWAGB-SANMLTNESA-N 462.565 4.203 0 1 JIAF COCCN(CCOC)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br 13794847 IDJCOHMWHDUQPD-UHFFFAOYSA-N 462.392 4.109 0 1 JIAF O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 28391376 WTBKPINHUNGSOG-UHFFFAOYSA-N 463.603 4.085 0 1 JIAF CN1CCc2nc(C(=O)N[C@@H]3CCCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 28948627 KEOAGFMSNBEWDM-ZWKOTPCHSA-N 486.041 4.127 0 1 JIAF O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(F)c3)CC2)CC1 29125778 HHYAPBFNIKQQRE-UHFFFAOYSA-N 487.424 4.269 0 1 JIAF COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1ncccn1 40392978 GYASZEBQALVLPS-WMNOFMDASA-N 459.502 4.163 0 1 JIAF Oc1ccc(CCNc2nc(NCc3ccccc3-c3ccccc3)nc(N3CCCNCC3)n2)cc1 45210363 SEPREQMZZZXYSF-UHFFFAOYSA-N 495.631 4.311 0 1 JIAF CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Br)c(Cl)c(Cl)c21 45303306 MTFFFWHIQMRUKL-UHFFFAOYSA-N 483.086 4.407 0 1 JIAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12 71335391 AJVYSAAHBIQVKD-UHFFFAOYSA-N 453.468 4.446 0 1 JIAF O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@H](c1ccccc1)CN2 82208841 TUWUKGMBEUOSFN-DEOSSOPVSA-N 464.525 4.432 0 1 JIAF COc1cc(C(=O)NC(=O)Nc2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)cc(OC)c1OC 84670687 UJJUQONJWLFYJA-UHFFFAOYSA-N 488.500 4.408 0 1 JIAF COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1 95675320 LTCMWRCKDZHFDM-NXCFDTQHSA-N 489.572 4.421 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 95681114 JIQMGVTUKPZWRD-XHNVNVPESA-N 485.600 4.180 0 1 JIAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCN(C)C)cc3)nnc2c1 96167733 UXZXUOMOGDRSBE-UHFFFAOYSA-N 490.633 4.201 0 1 JIAF CCCCCCOc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1N(C)S(C)(=O)=O 96907093 RYVPNXBPPCYFIB-UHFFFAOYSA-N 464.584 4.311 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cccc([18F])n3)cc2)CC1 100066145 VUBGTPVVYQBGQN-GLOFJIOZSA-N 461.572 4.229 0 1 JIAF Cc1ccccc1COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 169693225 HDSNOFDRPPUGLN-IZZNHLLZSA-N 497.551 4.405 0 1 JIAF CC(=O)O[C@@H]1/C=C(\C)C[C@H](O)[C@H]2[C@H](C(C)(C)OC(C)=O)CC[C@]2(C)/C=C/[C@@H](C)[C@H]1OC(C)=O 238763119 RRUVFTNSKBGGIY-OEDLJUIESA-N 464.599 4.127 0 1 JIAF OC[C@@H]1C[C@@]2(c3ccccc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 253638768 PLOFBQMQAHOQHM-DNRQBCDUSA-N 462.512 4.244 0 1 JIAF O=c1sc2ccccc2n1CCCCN1CCN(CCCCn2c(=O)sc3ccccc32)CC1 473084947 UXHVANUKJVVBOR-UHFFFAOYSA-N 496.702 4.318 0 1 JIAF CCCCOc1cc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2cc1Br 586949885 FFNBJVMBTFLZOY-UHFFFAOYSA-N 452.374 4.467 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1[nH]c3ncc(I)c-3cc1Cl)O2 587387370 QQPHMUJFRKJEMD-AWEZNQCLSA-N 453.667 4.370 0 1 JIAF CS(=O)(=O)c1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605035 ARSZACFROOMFPU-RXVVDRJESA-N 475.316 4.261 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3cnn(-c4cccc(Br)c4)c3)N12 962646036 SLQAIXDUCBOIJI-URXFXBBRSA-N 477.362 4.371 0 1 JIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CCN(c3cccc(Br)c3)C2)N1 962700290 QLTXDEGCNGUKNG-IEBWSBKVSA-N 473.264 4.312 0 1 JIAF CCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(C(F)(F)F)c[n+]3[O-])c2)CC1 1772578032 LPIAPRUGEJZCKO-UHFFFAOYSA-N 492.542 4.108 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(n4cc(-c5ccc(Cl)cc5)cn4)CC3)n2)c1 1772592667 MXJDPGGLPXGEIM-UHFFFAOYSA-N 488.983 4.333 0 1 JIAF COc1cc(C(=O)N2CC[C@@H](O)[C@H](C)C2)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772610106 JUKYMUDXJNGELI-ZNZDAUKMSA-N 461.921 4.455 0 1 JIAF CC(=O)N[C@@H]1C[C@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772622605 LSVDAUWUFSKXFT-SIKLNZKXSA-N 465.937 4.206 0 1 JIAF Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cccc(Cl)c4)c(F)c3)c2)cnn1C 1772643102 UIAIBLAFNSAMAA-HSZRJFAPSA-N 478.959 4.262 0 1 JIAF Cc1ccc(-n2c([C@H](CC(C)C)NS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)cc1 1772653812 AWUPQKRRNLPJSG-DEOSSOPVSA-N 476.602 4.342 0 1 JIAF C[C@H](N=c1nc(N2C(=O)OC[C@@H]2[C@H](C)F)c2cc[nH]c2[nH]1)c1cn(-c2ccc(Cl)cc2)cn1 1857563135 JZZYEUNYLVHGAO-ZJNRKIDTSA-N 469.908 4.075 0 1 JIAF Cc1cnc(Nc2cc(C(F)F)cc(N3C[C@@H]4C[C@H]3CN4C)c2)[nH]c1=Nc1cccc(CO)c1 1857629554 YEIUDINBUZEVJW-VXKWHMMOSA-N 466.536 4.017 0 1 JIAF C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(C4CC4)ccc32)C1=O 1857630981 BUEKTRYESPFTGH-JMQGSBJISA-N 457.574 4.085 0 1 JIAF COc1ccc(C=CC(=O)Nc2cccc(C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c2)cc1OC 2356487914 RAIXRCXCIRSNAA-UPVQGACJSA-N 477.605 4.350 0 1 JIAF CC1=C2CC(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@]12COC(=O)C[C@H]1OC(C)(C)[C@H]2CC(=O)O 2356519717 NLNLACOJSWLNHE-CPGFGQHQSA-N 472.534 4.202 0 1 JIAF CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@@H](C(C)C)[C@@H]1C=C2CO 2356575371 KRKBJGWABZAQHV-IGBPYXIFSA-N 482.621 4.210 0 1 JIAF CC(=O)[C@@H]1C[C@@]2(C)[C@H](CC[C@@]3(C)Oc4cc(O)c5c(c4C[C@@H]23)C[C@H](C)OC5=O)C(C)(C)C1=O 2356735512 DPIJZZQCJNEDHA-BUQKIAOPSA-N 454.563 4.424 0 1 JIAF O=C(O)c1ccc(Cc2c(C(=O)O)n(Cc3cc4c(cc3Cl)OCO4)c3ccccc3c2=O)cc1 1486335 VCKUAASJHBESRB-UHFFFAOYSA-N 491.883 4.419 0 1 JIAF CCCCc1nc(-c2nccnc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1543150 JYEMBFZEZCNDJS-UHFFFAOYSA-N 494.559 4.365 0 1 JIAF CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2488851 ICVONLWVYQILHR-QFIPXVFZSA-N 485.650 4.070 0 1 JIAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc(C)cc1 13777681 WARQBRAPFLKGEM-QQXGHWHYSA-N 455.558 4.123 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N23)cc1 15969122 KNQQDZSJTJASFL-VWNXMTODSA-N 467.481 4.358 0 1 JIAF biogenic N=C(N)c1ccc(C(=O)NC[C@H]2CCCN(C(=O)NCCC(c3ccccc3)c3ccccc3)C2)cc1 26402320 MTBAFEYFAMWIEP-JOCHJYFZSA-N 497.643 4.344 0 1 JIAF CC(=O)N1CSC[C@H]1C(=O)N/C(=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O 27903173 KSQHLJAEFQEBEB-BRTRPOTNSA-N 495.384 4.036 0 1 JIAF CC(C)(C)c1nc(N2CCN(C/C=C/CN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1 28568327 UZZUNWBAZUITJX-VOTSOKGWSA-N 487.570 4.451 0 1 JIAF CCO/C(O)=C1\C(COCCN2CCCC2)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 29416635 XGOLKEZBXQBZSX-PZJQAWQVSA-N 462.974 4.244 0 1 JIAF O=C(O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccccc1 29560968 MRYSLFOELZNLKR-HSZRJFAPSA-N 452.505 4.255 0 1 JIAF COC(=O)c1ccc2c(c1)/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N2 38357934 XGIIRMLBZISRPR-NYYWCZLTSA-N 453.086 4.197 0 1 JIAF COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1N1CCC(CCCO)CC1 45285725 JCSNVVYJCNGOIV-UHFFFAOYSA-N 495.571 4.436 0 1 JIAF COc1ccc(OC)c(-c2ccc(C(=O)N3CCN(C/C=C\c4ccccc4)CC3)c(N(C)C)n2)c1 64264642 JMGNBCAQESKGGR-FLIBITNWSA-N 486.616 4.303 0 1 JIAF COc1cc(-c2nnc3n2CCCN3C(=O)[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1 66112254 WWWLJBQIXHMFLT-KRWDZBQOSA-N 460.513 4.127 0 1 JIAF O=C(Nc1c(Cl)cc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 68201703 CEQYKGMKRAILAB-FHLIZLRMSA-N 477.323 4.169 0 1 JIAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(OC)cc1 72116477 BGZZDTDZGABGIV-HSZRJFAPSA-N 490.629 4.457 0 1 JIAF COc1ccc(CNc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)cc3n2C)cc1OC 82082960 XYIGMYKEBFTZQX-UHFFFAOYSA-N 487.608 4.093 0 1 JIAF CN[C@H]1[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)C[C@@H]1OC 95099518 VPLNNEMLBWLRFQ-KOXZSUMHSA-N 491.713 4.472 0 1 JIAF biogenic,in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 95715590 CDADHUOSEIVGOP-UMEGOILYSA-N 492.620 4.423 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)CC1CCCC1 95730217 KFKPEQDLMUYLFP-ZYLNGJIFSA-N 455.643 4.381 0 1 JIAF Cc1ccc(Cl)cc1-n1c(SCC(=O)NCCc2ccccc2)nc2nnc(C)c-2c1N 103623414 KHRDNRUDRWSPDQ-UHFFFAOYSA-N 466.998 4.071 0 1 JIAF COc1ncccc1CNC[C@H](C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C 114100415 AJVTYHYPVKOHDL-SFHVURJKSA-N 476.017 4.315 0 1 JIAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F 143726175 APGQYBLWPGCTES-RHSMWYFYSA-N 490.457 4.220 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709251 PREQJRUOAUUEBV-MDKPJZGXSA-N 460.525 4.106 0 1 JIAF CS(=O)(=O)CCCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 220316236 KWYRFVRBRHFZAU-UHFFFAOYSA-N 457.983 4.093 0 1 JIAF Cc1sc([C@@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)nc1-c1ccc(Cl)cc1 221667279 AIVKCQOVERPJLV-XHBSWPGZSA-N 459.959 4.441 0 1 JIAF C/C=C(\C)C(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC(=O)[C@H](OC(C)=O)[C@@]21C 299807033 LGEAXFGKCGRSHE-FEONUMSGSA-N 470.562 4.320 0 1 JIAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(I)cnc2[nH]1 587199092 ZIWIKYSFOGXNBX-UHFFFAOYSA-N 469.286 4.088 0 1 JIAF CCOC(=O)N1CC[C@@](C)(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)C1 587344789 NQKMNAOIVOQGFX-JYFHCDHNSA-N 482.552 4.346 0 1 JIAF COC(=O)[C@H]1CC(=O)[C@@H](C(=O)OC)c2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587363027 OSPZPLCDPZWJHS-OXJNMPFZSA-N 459.454 4.143 0 1 JIAF COc1cc(C)ccc1OCc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587565156 YYMFSZFJHSEPGD-UHFFFAOYSA-N 499.615 4.459 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587807004 LDWBAZMEXRARGJ-ZLOXQWCVSA-N 496.373 4.345 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587852514 MBBDNVWOSFWORU-UHBVIIIMSA-N 454.409 4.742 0 1 JIAF COc1ccc2c(c1)[C@](c1ccc(F)cc1)(c1c[nH]c(C(=O)NCCCn3ccnc3)c1)N[C@@H]1CC[C@@H]21 962995323 MUBUFPFWGIKDRI-JDBUMTGOSA-N 499.590 4.320 0 1 JIAF COCC[C@@H]1CCC[C@@]12c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963058979 AXUNEKWZGWIDAO-GFMVQQFFSA-N 472.582 4.197 0 1 JIAF Cc1ccc(C)c(-c2[nH]c3ccccc3c2[C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963207684 RUIKWUSZPDGIFI-AOJNWGRGSA-N 465.557 4.022 0 1 JIAF CC1=C([C@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)[C@@H](C)n2ncnc2N1C 963916163 SFNZXUQTHIKUEL-AZZGJVAJSA-N 481.597 4.423 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC[C@H](O)C2)c(-c2cccnc2)c1 1772577456 HLINSTHZOOXDEN-SFHVURJKSA-N 458.440 4.256 0 1 JIAF Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(C)(=O)=O)cc1 1857603710 OALCCSFPRWIOIC-OALUTQOASA-N 450.354 4.216 0 1 JIAF CNC(=O)c1cc(Oc2ccc([C@H]3CC(c4ccc(Br)cc4)=NN3)cc2)ccn1 1857763575 XPTVIVOOIDXECV-HXUWFJFHSA-N 451.324 4.435 0 1 JIAF CC(=O)Nc1nc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2s1 1911582652 LIBUEQNUAQURSD-UHFFFAOYSA-N 458.135 4.360 0 1 JIAF CC=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@@H](C)[C@H]1O 2356536740 AOLXWOJZYPAABO-PBPSGSOMSA-N 492.653 4.405 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356812980 CBUDWRGEUSIPLO-VHMHXFPBSA-N 489.697 4.469 0 1 JIAF COC(=O)C(C)=CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356858350 SZDHRKMCESZUCV-IBDZGBKASA-N 462.671 4.483 0 1 JIAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764814 VPAICPYGFLYGEM-IFMALSPDSA-N 451.567 4.039 0 1 JIAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1 773302 FSPPCISEUHQNHW-LADGPHEKSA-N 465.937 4.348 0 1 JIAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)c2cc1OC 13474794 QFDXVHYLKILFEL-UHFFFAOYSA-N 462.337 4.308 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)NCCCN3CCN(c4ccccc4OC)CC3)ccc2c1 13526230 QXYJJYQLUJICPY-NRFANRHFSA-N 461.606 4.289 0 1 JIAF O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1cc(Cc2ccccc2)c2cc(Cl)ccc21)C(=O)O 13781089 VCDSFTGSUSPFFJ-RLWLMLJZSA-N 487.980 4.487 0 1 JIAF COc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2C1 25189481 HJHDQNYMMOLYDR-KBXCAEBGSA-N 493.507 4.166 0 1 JIAF biogenic C[C@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 26156440 DGTMIMHRRNWLRG-URKNILKWSA-N 452.334 4.390 0 1 JIAF COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)Nc1ccc(F)cc1)C2 27712607 WISKHMRPXGTZNS-NRFANRHFSA-N 450.466 4.457 0 1 JIAF C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(OCc2ccccc2)c1 28366031 NOUCOYNKCVTYDV-CLOONOSVSA-N 494.613 4.340 0 1 JIAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3C)SCC(=O)N5)C4)c2c1 28817497 YDLJGJIVGKKEPI-KRWDZBQOSA-N 499.596 4.069 0 1 JIAF CCO/C(O)=C1\C(COCCN2CCCC2)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 29416632 XGOLKEZBXQBZSX-WZFMIUBLSA-N 462.974 4.244 0 1 JIAF CCCC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 45349146 MXRXZCVWTGIHBJ-UHFFFAOYSA-N 453.550 4.428 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)cs2)c1 82081831 VPZMMCOUQDMOLR-UHFFFAOYSA-N 465.575 4.383 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC(C)(C)O2 82172939 LKAQZVOVMDGUSD-SONWIMMPSA-N 494.632 4.419 0 1 JIAF CC(=O)NCCn1c(-c2cccs2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178937 HDLVTQGJUXGICI-UHFFFAOYSA-N 460.485 4.322 0 1 JIAF COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)N4CCC[C@@H]4C(=O)O)cc2NC3=O)ccc1O 87612906 BDWMWPAHXBPXNV-OAQYLSRUSA-N 473.485 4.066 0 1 JIAF CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CN2CCCC2)nc2ccccc12 95563502 BSWUHUICWQFKBZ-UHFFFAOYSA-N 467.017 4.348 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 95687845 JFLMHRKNEZCKKO-RLSLOFABSA-N 473.658 4.421 0 1 JIAF CN1CCC(c2ccc(Nc3nc4c(NCc5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1 96169684 APRIKMQKELYDRU-UHFFFAOYSA-N 490.633 4.298 0 1 JIAF CC(C)c1n[nH]c2c1[C@H](c1cccnc1OCC(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O 96177062 KITUTIUOONDNBY-QHCPKHFHSA-N 473.558 4.271 0 1 JIAF C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O 96178395 GBRWFLMEKQVFJW-HFJWLAOPSA-N 465.525 4.158 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O 100777720 AYDKOFQQBHRXEW-VVJGMBIGSA-N 490.725 4.054 0 1 JIAF endogenous,in-man CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO 101541655 KRKBJGWABZAQHV-MMFKBRBESA-N 482.621 4.210 0 1 JIAF CC1(C)c2cc(OC[C@H](O)CO)c(Br)cc2C(=O)c2c1[nH]c1cccc(Cl)c21 114801535 IOZWDGWLANSNEW-SNVBAGLBSA-N 464.743 4.186 0 1 JIAF Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3cccc(Cl)c3Cl)cc2)n1 115624559 QBSIXQQFPWMBLS-UHFFFAOYSA-N 494.360 4.163 0 1 JIAF Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4CCO5)CC3)CC2)on1 169085855 SUYNNRLZQGBZKP-GRGXKFILSA-N 451.611 4.405 0 1 JIAF COc1ccc2sc(N3C(=O)C(=O)[C@@H](C(=O)C(C)(C)C)[C@@H]3c3ccccc3OC)nc2c1 169694906 YNAIYBFLAHWADJ-OALUTQOASA-N 452.532 4.202 0 1 JIAF O=C(CN1CCN(c2nn3c(-c4ccccc4)nnc3c3ccccc23)CC1)Nc1ccc(Cl)cc1 215924672 JXSXMUGAFREHAX-UHFFFAOYSA-N 497.990 4.359 0 1 JIAF C[C@H](NC(=O)OCC1CC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1 261131185 LESSMRMWPLOBFQ-HRAATJIYSA-N 470.545 4.259 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(CN4CCOCC4)cc3[nH]1)C(=O)OC2 586915421 MLECPTYHWLQVBN-INGKJJEOSA-N 491.588 4.210 0 1 JIAF O=C(c1ccccc1)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586943218 WHUVDZRGQWHKRG-UHFFFAOYSA-N 476.377 4.096 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)cc2)cc1 586944810 WLIUDPMDTDRYIH-UHFFFAOYSA-N 485.468 4.233 0 1 JIAF Cc1c(NS(=O)(=O)c2ccc3nc(/C=C/c4ccsc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587026024 QRTVWWHPHQKQBL-DHZHZOJOSA-N 491.598 4.393 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c2c1 587139002 ZEFPFWOUFDWPJA-UHFFFAOYSA-N 457.458 4.124 0 1 JIAF CC(C)Oc1cc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2cc1Br 587204515 ZCDMWJWIKRXUOC-QGZVFWFLSA-N 476.327 4.035 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@H]3COc4ccccc4O3)c(=O)c3ccccc23)cc1OCC 587668413 BJYRZVVXDDJFNU-XMMPIXPASA-N 472.497 4.341 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCOCC2)(c2ccc(Br)cc2)N1 587676405 DENYHESNHZJHET-SZNDQCEHSA-N 498.234 4.461 0 1 JIAF Cc1cc(O)c2c(c1)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1cc(O)cc(O)c1C2=O 587832662 KPVNWJWPNHVESJ-APXPCNQMSA-N 484.321 4.384 0 1 JIAF O=C(O)[C@@H](c1ccc(F)cc1)N1CCC2(CC1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962715806 PMGKOWQUZDBYEQ-AUSIDOKSSA-N 458.574 4.445 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2c(Br)cncc2Br)N1 962957855 CRZGALOWBNMBSX-IINYFYTJSA-N 482.506 4.227 0 1 JIAF Cc1cc(C)cc([C@@]2(c3ccc(CN4CCN(C)CC4)cc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963038632 ZLSYRSGXCRKINS-ZOYWYXQUSA-N 494.683 4.396 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1c[nH]nc1-c1ccccc1)N(C(=O)c1ccccc1N)CC2 963139912 LVQLNADHEOTAFD-SANMLTNESA-N 454.530 4.464 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](Cc2ccccc2C(F)(F)F)(C(=O)O)N1 963191094 XPBUVFIXYRTPJZ-ACJLOTCBSA-N 481.776 4.499 0 1 JIAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3cccc(Cl)c3Cl)(C3CCCCC3)N2C(=O)[C@@H]2CCCN12 963212464 FLEKMSGDSMLKMU-AXHZCLLHSA-N 473.404 4.298 0 1 JIAF Cc1ccccc1CC[C@@]1(c2ccc(Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963216540 DOXGKFCFTZHYNS-VMODYCNZSA-N 474.992 4.006 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2ccccn2)(c2ccccc2Br)N1 963234687 VFMOUYSMEAHYPM-XUZZJYLKSA-N 460.331 4.283 0 1 JIAF Cc1c(O)ccc2c1[C@](c1cccc(Cl)c1)(c1cccc(CN3CCOCC3)c1)N[C@H](C(=O)O)C2 963489983 JRDHYEXIPNONJX-RBJSKKJNSA-N 493.003 4.077 0 1 JIAF CC(F)(F)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(-c3cncc(F)c3)c2)cc1 1772635669 NGQGLANDYRFTKE-GOSISDBHSA-N 458.440 4.098 0 1 JIAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4ccc(C)cc4)n3)cc2F)ccn1 1772648091 HGHNGIVUYXEWSI-UHFFFAOYSA-N 457.465 4.390 0 1 JIAF O=C(O)CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12 1857555164 CPIDEFQXIIQAOX-UHFFFAOYSA-N 457.147 4.181 0 1 JIAF c1ccc(CN2CC[C@@H](NCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1 1857615568 BSXHVZJBZDQZMH-GDLZYMKVSA-N 454.662 4.258 0 1 JIAF CC1=C(CO)C[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356512990 NDNDTMMVAVFLQO-QLCDZGKISA-N 456.623 4.366 0 1 JIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2[C@@H](O)C[C@H]2[C@H]3[C@](C)(CC[C@@]21C)[C@H](O)C[C@@]3(O)C(C)(C)O 2356650817 RYBVPBNFSNLVFT-ISLUJFLOSA-N 490.725 4.484 0 1 JIAF COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)cc(OC)c1 769866 NCFAQYPYUNKQAP-ZCYQVOJMSA-N 479.602 4.282 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)C1 4077360 UCKDUWYVOXWWSV-NSHGMRRFSA-N 459.930 4.150 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(C[C@@H](O)CN4CCCC4)c4ccccc34)CC2)cc1 9612152 BJKZAMXVMIWEIN-DEOSSOPVSA-N 493.673 4.193 0 1 JIAF O=C(CCc1ccccc1)c1cccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1 13529266 YKPBKGMQMVWAGB-AREMUKBSSA-N 462.565 4.203 0 1 JIAF Cn1cnc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 13761673 CSUKPQVMRKQBSB-JOCHJYFZSA-N 483.590 4.081 0 1 JIAF COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccc(F)cc1 13802576 YSUFYQOHSFXSTE-NDEPHWFRSA-N 490.627 4.321 0 1 JIAF COc1ccc(OC)c(CNc2[nH]nc3cccc(Oc4ccc(S(C)(=O)=O)cc4)c23)c1 28463756 HUIKQSVWWLYLJZ-UHFFFAOYSA-N 453.520 4.388 0 1 JIAF CC(=O)N1CC[C@]2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1 40406037 NMYJHEVKOMVYHA-VWLOTQADSA-N 461.591 4.093 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1cccc(-c2cccc(CNCc3ccsc3)c2)c1 45228172 FONFSUGMSNXZGM-UHFFFAOYSA-N 455.649 4.079 0 1 JIAF COC(=O)c1cc(C)ccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66066189 IVBGUGSAJFXLNW-UHFFFAOYSA-N 460.438 4.245 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95691697 CVHVMLMNHJNHLJ-BUEREQSYSA-N 493.648 4.084 0 1 JIAF CC(=O)N1CCN(c2ccc3cc2COC/C=C\COCc2cccc(c2)-c2ccnc(n2)N3)CC1 96903346 CYHMFOWPBLLTPY-IHWYPQMZSA-N 485.588 4.159 0 1 JIAF O=C(c1ccc[n+](Cc2ccc(Br)cc2)c1)N1CCN(c2ccccc2Cl)CC1 103273933 GCRHPNMOONYQPI-UHFFFAOYSA-N 471.806 4.401 0 1 JIAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(-n3c(=O)oc4ccccc43)c2)nc1 113541587 RDPWIBRBGHHNAM-QGZVFWFLSA-N 451.486 4.235 0 1 JIAF C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12 115624251 LXEPUGYBONNSJH-HNNXBMFYSA-N 463.969 4.314 0 1 JIAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN2CCCC[C@@H]2C1 144249984 LDOALJJGDXURTN-HXUWFJFHSA-N 453.550 4.074 0 1 JIAF C[C@H](NC(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)c1ccccn1 147474460 ZMQQTGKVVFPDSJ-FQEVSTJZSA-N 455.562 4.079 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1ccccc1OCCO 169695440 WXNDDTSQBUXWCN-GOTSBHOMSA-N 463.555 4.285 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299877406 HFGNMKODPQHPRX-PCUYSCTGSA-N 461.965 4.160 0 1 JIAF CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350883 SKZBLGNRSMIHNJ-OAQYLSRUSA-N 470.493 4.312 0 1 JIAF O=C1c2c(O)cccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(CO)cc(O)c21 587352754 MFSFJHMAIXLQKY-GGXMVOPNSA-N 498.462 4.282 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)c(-c3noc(CN4CCOCC4)n3)c1)CC2=O 587467442 SECDKBMRDOSBFR-JOCHJYFZSA-N 467.497 4.073 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3c(cc2Br)NC(=O)CO3)N1 587680440 OBJINRMYFMWGQF-ZRNGKTOUSA-N 484.163 4.479 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)cnc3nccnc23)N1 587685519 RFRSNLLDMZHEFA-VXJOIVPMSA-N 452.125 4.313 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(O)ccc(N)c12 587748560 XQXSOXHRXLONEU-QVQLBTGDSA-N 453.311 4.247 0 1 JIAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCC1CCNCC1 1772631612 ACLVPSMFUAIKLK-UHFFFAOYSA-N 459.660 4.126 0 1 JIAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccc2F)cc1 1857642458 GABBBIIYFOAKGV-OAQYLSRUSA-N 452.869 4.383 0 1 JIAF CC[C@@H](C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356454650 SENGWVUFOJLNFP-CBCOOIFRSA-N 480.730 4.132 0 1 JIAF CCCCNC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)cc2)C2=CCCCCC[C@@]21C(=O)OCC 203464433 IXSHTKSHWLPDCF-AMGIVPHBSA-N 470.610 4.358 0 3 JIAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC(C)(C)O2 2488855 FHBDOWYVFQOFSH-HSZRJFAPSA-N 454.567 4.112 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2)c(OC)c1 4296889 RUFKTKCIUJGLGL-VWNXMTODSA-N 471.985 4.051 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccccn1)[C@H](c1ccc(SC)cc1)N(C)C2=O 4766859 MTVIHPVXWNQBSP-RPWUZVMVSA-N 477.586 4.048 0 1 JIAF COc1ccc(CCN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1OC 16041276 MAJGPSHLVDGFLL-FUFSCUOVSA-N 495.579 4.113 0 1 JIAF biogenic CCO[P@@](=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)N1CCN(CC)C(=O)C1=O 26280356 UUMPBELGUGCRSJ-PMERELPUSA-N 457.492 4.384 0 1 JIAF Fc1ccc([C@@H]2C[C@@H](N3CCN(CCN4CCCN=C4S)CC3)c3cc(F)ccc32)cc1 26379132 ORMXDSNFIZOXNW-LADGPHEKSA-N 456.606 4.151 0 1 JIAF CC(=O)Nc1cccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(c2ccccc2)c2ccccc2)c1 27741574 HNNRHYCRMKQZLP-RRPNLBNLSA-N 471.601 4.043 0 1 JIAF C[C@]12C[C@H](O)[C@H]3[C@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CF 28134848 OJKUREGQWWDLDK-NIIYFUCNSA-N 482.571 4.434 0 1 JIAF CN=[S@@](C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 71280681 GZBXTXQBJOIIGN-VTGBYBNISA-N 456.538 4.220 0 1 JIAF in-vivo CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@@H]4C[C@H](O)CO4)c(C)c3oc2=O)ccc1O 71318738 RBCZUTPFIHKZIZ-WMZHIEFXSA-N 465.502 4.054 0 1 JIAF COc1cc(C)c(Cl)cc1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@@H](c2cccc(O)c2)C1 73162186 GCYCELKVZBWRSS-JOCHJYFZSA-N 471.966 4.366 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(CC)n1 82069126 RITXTWGINWYTKW-OAQYLSRUSA-N 458.672 4.065 0 1 JIAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@H](c2ccccc2)CN3)cc1 82208752 CLOAAPYGEPFDPI-DEOSSOPVSA-N 487.604 4.176 0 1 JIAF CC(C)c1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1 103254516 JFLPIXAKIJIFND-NRFANRHFSA-N 477.443 4.151 0 1 JIAF COc1cc2c(Nc3cc(F)c(Br)c(F)c3)ncnc2cc1OC[C@@H]1CN(C)CCO1 114821857 FBKDSVZIPCLRHF-ZDUSSCGKSA-N 495.324 4.132 0 1 JIAF C[C@@]1(CF)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccc(Cl)cc2O1 143481775 VYVCXWVLZUFBNK-GCJKJVERSA-N 462.909 4.053 0 1 JIAF Nc1nccc2c1nc(Sc1cc3c(cc1Cl)OCO3)n2CCCCCCC(=O)NO 143557617 BWWMDYXVSFWXCY-UHFFFAOYSA-N 463.947 4.003 0 1 JIAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169694934 OCDRKXTXDXJQBX-NHCUHLMSSA-N 461.518 4.080 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 195440553 COQGXOPRUKTRJX-RZNYTTDSSA-N 498.604 4.449 0 1 JIAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccnc(OC)c3c2)[nH]1 219322764 FQHSWVQKHJWUBA-IBGZPJMESA-N 492.605 4.258 0 1 JIAF Cc1cnn(C)c1-c1ccccc1C(=O)N1C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 221912911 JHIBIGDVURAFGJ-CDHQVMDDSA-N 456.468 4.491 0 1 JIAF O=C(NCc1ccc([S@@](=O)c2cccc(OC(F)(F)F)c2)cn1)c1cc2ccncc2o1 223404153 FYBUQDCONREHEO-YTTGMZPUSA-N 461.421 4.218 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299887693 ZGPNNXYVEDKLAL-DLGLWYJGSA-N 457.574 4.417 0 1 JIAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2c(Br)cnc(Br)c2[nH]1 586882307 MZUCYPSKCVWSMA-UHFFFAOYSA-N 451.118 4.412 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)c(F)cc4[nH]3)CC2)cc1 586955560 QSPQZCVIJRYEOE-UHFFFAOYSA-N 452.349 4.341 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(C)c(Br)cnc2[nH]1 586956508 MJPRXMYXJYJXPL-UHFFFAOYSA-N 499.390 4.456 0 1 JIAF CN1CCN(c2ccc3nc(C4(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC4)[nH]c3c2)CC1 587092290 UPRVQLJEUHIWLH-UHFFFAOYSA-N 497.562 4.120 0 1 JIAF O=C1COc2cc3[nH]c(Cn4nc(C5CC5)c5c(-c6ccc(F)cc6)ccnc54)nc3cc2N1 587165828 LNJJYFODNWUOQE-UHFFFAOYSA-N 454.465 4.370 0 1 JIAF O=C(NC1(c2nc3ncc[nH]c-3n2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237304 FURDIEOZJSFGKD-UHFFFAOYSA-N 497.555 4.356 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](COc1ccc(C(=O)c3cncc(Br)c3)cc1)O2 587370550 FZVBEBHHEWDPLE-GOSISDBHSA-N 467.319 4.379 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)([C@H]1CCCN1C(=O)OC(C)(C)C)CC2=O 587484997 HWBHVIBMFSDWBE-CJFMBICVSA-N 461.555 4.401 0 1 JIAF O=C(O)[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587546018 NLTVPPUQMLRQRN-YYDVJCTNSA-N 483.270 4.248 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(C)c1ccc(Br)cc12 587678811 DGEHTWMCHWXDOM-LZVRBXCZSA-N 454.137 4.105 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(CCC(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587709224 JMQLLPFSPQOBCS-WLRWDXFRSA-N 498.311 4.403 0 1 JIAF Nc1cc(Cl)ccc1[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962631572 LCYUAOLHEDHFJD-HOCLYGCPSA-N 454.754 4.226 0 1 JIAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3ncnn3c2)N1C(=O)c1ccc(Cl)cc1 963005265 ALAOUNBZHBEYSW-NFBKMPQASA-N 471.904 4.105 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(c1ccc(N3CCOC3=O)cc1)N(C(=O)c1ccccc1N)CC2 963144101 RJDOUYSEPLAWCH-MUUNZHRXSA-N 487.556 4.205 0 1 JIAF CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 1772578178 OHARIQLJODQTLZ-UHFFFAOYSA-N 467.518 4.210 0 1 JIAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cc(Cl)ccn2)n1 1772629371 GWGWLYLMQXOREL-OAHLLOKOSA-N 474.952 4.452 0 1 JIAF CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2[C@H]1C 1772634261 FMOCPXCISTZQSC-OAHLLOKOSA-N 459.541 4.089 0 1 JIAF C[C@@H]1CN(c2ccnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857602917 ZJACKFWBQFJBDZ-QAPCUYQASA-N 484.526 4.227 0 1 JIAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(CC4CCCCC4)c3=O)noc1-2 1857603742 WSQBKTFEVDQFSX-UHFFFAOYSA-N 464.566 4.480 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC3CCNCC3)cc21 1857604874 DUZCHSOGRDGKHV-UHFFFAOYSA-N 468.601 4.070 0 1 JIAF Cc1ccc(NC(=O)c2ccc(CNCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1 1857768898 LCBDRYZAACISLQ-UHFFFAOYSA-N 481.604 4.494 0 1 JIAF C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1C3 2356334558 JNXFWWUYFSVCSO-HINKLOIRSA-N 462.970 4.233 0 1 JIAF COc1cc([C@@H]2Oc3c(OC)cc(C=Cc4cc(O)cc(O)c4)cc3[C@H]2CO)cc(OC)c1O 2356605972 XIVHUWNGPWFGLM-NLFFAJNJSA-N 466.486 4.209 0 1 JIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)cc1OC 4076417 KSPVXOKWPZYLCB-VPUSJEBWSA-N 473.573 4.221 0 1 JIAF COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 4334475 PNLISZGRZCWRDE-XMMPIXPASA-N 495.620 4.010 0 1 JIAF CC(C)Oc1ccc2c(c1)C(OCCCCCO)=C(C(=O)O)[C@H](c1ccc3c(c1)OCO3)O2 13473445 OWIZPRCBBSSNRM-QHCPKHFHSA-N 456.491 4.311 0 1 JIAF C/C=C(/C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]21C 14782170 WAJCGTCCWFRXDF-TUPHEHACSA-N 478.607 4.325 0 1 JIAF endogenous,in-man C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33973139 QBYUNVOYXHFVKC-LRVVHNOCSA-N 483.715 4.427 0 1 JIAF NCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(Cl)c(-c3ccc4c(N)n[nH]c4c3)[nH]2)cc1 34608070 QEAGMDVPYSGGAS-NRFANRHFSA-N 485.979 4.361 0 1 JIAF Cc1ccc(Cl)c(S(=O)(=O)N[C@H](CCC(=O)Nc2ccccc2)C(=O)Nc2ccccc2)c1 40913584 LLDXAGGMDREIJZ-OAQYLSRUSA-N 485.993 4.353 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cnc3ccccc3c2)n2nccc2N1 40936590 NKALUQZALCAHGA-AREMUKBSSA-N 468.536 4.208 0 1 JIAF O=C(COc1ccccc1Cl)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21 45302071 XMTUEDXPXFCLMS-IBGZPJMESA-N 462.981 4.141 0 1 JIAF CCN1CCN(CCN2CCC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 58592749 QAUIZIAWRXRZHE-FSOBKABBSA-N 460.710 4.360 0 1 JIAF CCCCOCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82085920 NHEZLWMOLCRHCG-HXUWFJFHSA-N 485.606 4.041 0 1 JIAF Cc1nc(C2(N[C@@H](Cc3ccccc3)C(=O)Nc3cc(-c4ccncc4)c[nH]c3=O)CC2)cs1 95554996 AULGPOMNVKYHNM-QFIPXVFZSA-N 471.586 4.031 0 1 JIAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3nc(C)ns3)cc2F)CC1 103225250 NAALIFWBMQLWGT-HSZRJFAPSA-N 467.614 4.384 0 1 JIAF O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O)Nc1cccc(F)c1Cl 115475845 ZVDORRYGKFXKJT-JTQLQIEISA-N 462.330 4.008 0 1 JIAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696111 GAEYDCLJIYMQRU-GOTSBHOMSA-N 478.570 4.334 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3cc(C4CC4)ccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221418576 VMNZZHFLQVMKFN-HLIPFELVSA-N 473.549 4.329 0 1 JIAF CCCC1(c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)CCC1 586877552 DCUJAUMUJCNMIV-UHFFFAOYSA-N 479.606 4.383 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cccc(S(=O)(=O)N(CC)CC)c3)nc2c1 586931085 VPEGURBITUULEX-UHFFFAOYSA-N 480.384 4.200 0 1 JIAF N[C@@H](N=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956585 OVEGWUDMXUFTPZ-NRFANRHFSA-N 467.938 4.358 0 1 JIAF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1Cc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586988361 PYNGLPVKYJEDBC-QAPCUYQASA-N 499.567 4.259 0 1 JIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4c(Cl)c(Br)cnc4[nH]3)cc12 587037367 IGKYLVRRVSKLML-ZETCQYMHSA-N 453.753 4.121 0 1 JIAF CCCCN(Cc1nc2c(O)nc(N)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587192969 NDZSFZBBGUSMSU-UHFFFAOYSA-N 458.522 4.192 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c2c1 587245501 UQFOHEBMOMZXHO-UHFFFAOYSA-N 479.562 4.419 0 1 JIAF COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342050 YKDWNHYZSVHZQC-ZVOVDXHFSA-N 485.508 4.202 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)[C@H]2CN(Cc3ccccc3)C[C@H]1CN(C(=O)OC(C)(C)C)C2 587400021 NMBIHYXFIQJQGL-SFTDATJTSA-N 477.605 4.280 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1C 587549840 SBUYOGDSDOSFGD-XXBNENTESA-N 457.429 4.263 0 1 JIAF COC(=O)C[C@@]1(Cc2cc(F)c(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553913 BUJQZBLGABMNBV-ZJSXRUAMSA-N 458.388 4.316 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583065 PYDHTOVDSDGZRS-YBZFOXLFSA-N 473.525 4.178 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nc(-c4cccnc4)no3)c(=O)c3ccccc23)c(O)c1 587666082 ZTSYCNXMYPVARP-UHFFFAOYSA-N 454.490 4.050 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](/C(Br)=C(/Br)C(=O)O)N1 587671260 PWQUPFMCOYGQIS-ZPYYSNHUSA-N 471.946 4.250 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc(Br)c(Br)n2C)N1 587683824 PGMBEPPZJRLSJN-KGFZYKRKSA-N 481.989 4.470 0 1 JIAF CCOC(=O)COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587793505 NJDWVGHJQPBOPE-LAJNKCICSA-N 452.320 4.162 0 1 JIAF O=C([C@H]1Cc2ccccc2[C@](CC2OCCO2)(c2ccc(Br)cc2)N1)C(F)(F)F 962730497 NSDFHHFKLIVMDE-XLIONFOSSA-N 470.285 4.101 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(CCCC(=O)O)C1CC1 963060307 DKKFEVVYEWURBJ-DYLHXGEVSA-N 486.565 4.026 0 1 JIAF COc1cc(OC)c2c(c1)OCC[C@@]21c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963160432 ROEQIAQCOPKHSU-MUUNZHRXSA-N 490.556 4.028 0 1 JIAF COc1cc2c(cc1OC)[C@H]([C@@H](OC)C(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808884 URJHNQYBYYRLAC-NOZRDPDXSA-N 450.535 4.165 0 1 JIAF CC(C)(C)OC(=O)N1CCC(SC(=S)NCCCCNC(=O)OCc2ccccn2)CC1 1857560991 QWEZQAUECQZHJL-UHFFFAOYSA-N 482.672 4.095 0 1 JIAF COc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1OC 1857595566 HYXBSVAFMGFITP-KRWDZBQOSA-N 486.528 4.200 0 1 JIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC[C@]5(CCCNC5)C4)cc3)sc2n1 1857606932 CJRBGLHFNGAPLC-SANMLTNESA-N 463.651 4.129 0 1 JIAF COc1cccc(OC)c1OCCN1CCC(C(=O)N[C@H](c2ccccc2)c2ncccc2C)CC1 61907816 OBGBCEFEESFOKT-HHHXNRCGSA-N 489.616 4.404 0 3 JIAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2C[C@@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 3978175 ZZRNFVYWABANJH-ZWIHBTGZSA-N 470.562 4.012 0 1 JIAF in-vitro COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N(C)C)cc1OC 4211399 QBYNCQGIKIGBHD-HKUYNNGSSA-N 467.747 4.300 0 1 JIAF O=C(NCCCCCCCCNC(=O)c1cnc2ccccc2n1)c1cnc2ccccc2n1 5891064 CXQFTXGHRGUMMS-UHFFFAOYSA-N 456.550 4.073 0 1 JIAF COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)Nc4cccc(F)c4)cc3)S2(=O)=O)cc1 8603126 REFILTOBUUIFKC-UHFFFAOYSA-N 480.517 4.190 0 1 JIAF aggregator O=C(O)Cc1ccccc1OCC[C@H]1Oc2ccccc2N(Cc2ccc(F)c(F)c2)C1=O 12358460 IPGPSERLZKHKNR-HSZRJFAPSA-N 453.441 4.355 0 1 JIAF CCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1 13526711 QEUSQULDWHRVDG-UHFFFAOYSA-N 459.396 4.051 0 1 JIAF COc1c([C@]2(O)COc3c4c(cc(O)c3C2=O)OC(C)(C)CC4)ccc2c1CCC(C)(C)O2 43020842 VTNVBSWKRFKHFA-AREMUKBSSA-N 454.519 4.071 0 1 JIAF biogenic COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(I)cc1OC(C)=O 64453753 LQEMWINQSJWRQA-UHFFFAOYSA-N 495.357 4.382 0 1 JIAF COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1 72177586 VOSCTWFEMFHHLL-UHFFFAOYSA-N 495.946 4.005 0 1 JIAF CCOC(=O)c1cn(Cc2cn(-c3cccc(Cl)c3)nn2)c2cc(Cl)c(F)cc2c1=O 73294273 AGTKPJDMUZMNHB-UHFFFAOYSA-N 461.280 4.253 0 1 JIAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccccc2F)c(C)c1 82190843 HUPYRTKMKFZBRO-UHFFFAOYSA-N 459.525 4.189 0 1 JIAF COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C)cc1)cn2C(=O)c1ccc(Cl)cc1 95582543 LVXSJIPJLFOGMO-UHFFFAOYSA-N 496.972 4.348 0 1 JIAF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95664663 YJFCQCPZICPJOQ-VJGNERBWSA-N 480.605 4.106 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C 95691816 SWHZQECMUFTZAT-OHUGHZGNSA-N 467.610 4.155 0 1 JIAF Cc1cccc(CN(C)C[C@@H]2Oc3ncc(-c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1 95853424 OKLXZGCMKYITIM-XXAUWVGASA-N 473.617 4.409 0 1 JIAF Cc1ccc(C(=O)Oc2cccc([C@H]3C4=C(O)c5ccccc5C4=Nc4c3c(=O)[nH]c(=O)n4C)c2)cc1 103872998 BSPHFARCQANZQW-NRFANRHFSA-N 491.503 4.150 0 1 JIAF C=C(C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1 145583619 CFJSVUCVZRJFRO-QGZVFWFLSA-N 481.503 4.041 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)NN4CCC[C@](CO)(Cc5ccccc5F)C4)cc23)ccn1 149143138 FFCKCWWPNVEDGV-MHZLTWQESA-N 473.552 4.034 0 1 JIAF CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12 169347350 JCWKMXKBFBTZOR-SANMLTNESA-N 487.441 4.364 0 1 JIAF COc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4ccccc4)c3)n2)c1C 169693426 MUIPLIVUDRSWBO-JOCHJYFZSA-N 457.534 4.304 0 1 JIAF COc1cc(C(F)(F)F)ccc1N1C(=O)[C@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 220243694 IQGDMZMIADQDQK-NSHDSACASA-N 499.492 4.417 0 1 JIAF COc1cc(C(F)(F)F)ccc1-c1nc(C)nc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225103590 CXLLJFCORAILAR-UHFFFAOYSA-N 475.452 4.223 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255247356 NNYKOYIGBZQYAI-MSLLZTJCSA-N 492.741 4.276 0 1 JIAF Cc1cc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)ccn1 299870606 WOPYKMCXINJTDC-VWLOTQADSA-N 457.440 4.486 0 1 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)c3ccco3)C2)c1 299879972 LNTAWKMFIANKDA-SVBUQHLSSA-N 480.605 4.275 0 1 JIAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@H](C(=O)c2ccccc2)S3)cc(OC)c1OC 473170110 QAYYLRAGWSFYMU-DENIHFKCSA-N 478.530 4.206 0 1 JIAF Cc1cc(Br)cc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c12 586943113 OPUDUBVNJYUMKL-UHFFFAOYSA-N 463.184 4.462 0 1 JIAF Oc1nc(S)nc2[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc12 586965854 SJJAAOVZPVOILQ-UHFFFAOYSA-N 471.955 4.193 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1C=O 586967689 CTUKOBRUPUYOHK-UHFFFAOYSA-N 467.938 4.205 0 1 JIAF COC(=O)[C@]1(Cc2c(C)[nH]c3cc(Cl)c(F)cc23)CN(C(=O)OC(C)(C)C)CCC1=O 587632346 UYNWFKJPOGJYEK-JOCHJYFZSA-N 452.910 4.181 0 1 JIAF COc1cccc(-c2cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c3c(C)nn(C)c3n2)c1 587652874 LXKGTLOXXPSKRB-UHFFFAOYSA-N 459.893 4.004 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc(N4CCOCC4)cc3)c(=O)c3ccccc23)cc1OCC 587670238 QQCXHTJEFFQLGA-UHFFFAOYSA-N 499.567 4.386 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(C)c1cccc(Br)c12 587681159 KDGKTFSXXKLNIB-LZVRBXCZSA-N 454.137 4.105 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCN(C)CC3)n(C)c3ccccc23)N1 587765972 LOARRUNWOOADRC-CMJOXMDJSA-N 471.418 4.455 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1cnc(N3CCN(c4ccccc4)CC3)s1)N(C)[C@@H](C)C2 962577802 WBQOOYJSODKMRO-UUOWRZLLSA-N 464.635 4.453 0 1 JIAF COc1ccc(CN2CC[C@@]3(CC2=O)c2ccccc2C[C@@H]2CN(c4ccccc4)CCN23)cc1 962632109 GMFSUWBZJDCMNV-PDDLMNHVSA-N 467.613 4.460 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1cn(C)c3nccc(C)c13)N(C(=O)c1ccccc1N)CC2 963139844 IFTOTTCWBJYQLQ-DEOSSOPVSA-N 456.546 4.269 0 1 JIAF Cc1ccc([C@]2(c3ccc(CN4CCSCC4)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963474540 WAWJQNTUQNNKNV-ABYGYWHVSA-N 488.653 4.449 0 1 JIAF CN(C)[C@H]1C[C@H]([C@H]2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 1772628032 ZPYZUHUGHFFSDX-APJZGJRSSA-N 485.669 4.061 0 1 JIAF COc1ccc2c(n1)CCN(C(C)=O)[C@H]2C(=O)Nc1ccc(OCc2ccccc2Cl)cc1 1857554910 SBLXUTDYBJYLLL-XMMPIXPASA-N 465.937 4.407 0 1 JIAF CCc1ccc2nc([C@H](c3ccc(OC)c(OC)c3)n3cc(CCN(C)C)nn3)sc2c1 1857745719 XSAQBHHMUKPDSI-QHCPKHFHSA-N 451.596 4.209 0 1 JIAF COc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@@H]3c2ccc(F)c(F)c2F)ccn1 1911570577 GIDDAGWISFCFQW-LYZSKQBMSA-N 498.553 4.164 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@@]2(C)O[C@]34CC[C@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 2356378139 XLKFUJPNXPVFRF-OOMWHVOBSA-N 452.591 4.446 0 1 JIAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@H](CC5=CN[C@@H](N)C=C5)CC5(CCCC5)C4)(C[C@@](N)(CCO)[C@H]31)O2 2356811919 BRFXUMZGAADQNJ-GWJIGVHSSA-N 469.714 4.499 0 1 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@@H]3Cn4c(nc5ccccc54)[C@@H]3N2c2ccccc2)cc1 12509481 ASDZOMVZXBAZEU-RFLWCCGPSA-N 452.558 4.354 0 3 JIAF COc1ccc(OCCN2CCC(C(=O)N[C@H](c3ccc(OC)cc3)c3ccccn3)CC2)cc1 61904323 IGBIBZSIZFUXGY-HHHXNRCGSA-N 475.589 4.095 0 3 JIAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)s2)cc1 3814510 TVETVUKIGCRVNH-UHFFFAOYSA-N 452.277 4.030 0 1 JIAF O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(C(=O)O)cc1OCC(F)(F)F 13673985 DIYXVTMYNZRLMZ-UHFFFAOYSA-N 452.719 4.219 0 1 JIAF O=C1CSc2ccc(C(=O)N[C@H]3CCc4nn(-c5ccnc6cc(Cl)ccc56)cc4C3)cc2N1 28817390 GHIYDJVXSNSHLI-KRWDZBQOSA-N 489.988 4.405 0 1 JIAF CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 29151324 NFDWFYUVSMRVIT-VQTJNVASSA-N 493.551 4.015 0 1 JIAF O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)[C@H](SC(=S)N1CCOCC1)c1ccccc1 31905222 QEAPVEWSPLFSKX-QGZVFWFLSA-N 474.995 4.420 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3cc(Br)cc(NC(=O)c4ccco4)c32)cc1 40764346 SYLPFGHWHHPKCI-UHFFFAOYSA-N 477.336 4.054 0 1 JIAF Oc1cccc(OC[C@@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 64540766 OBNBHAGRBKUSPV-NRFANRHFSA-N 476.602 4.062 0 1 JIAF O=S(=O)(Cc1ccccc1)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102736 ZZWJYEQFFCRFHJ-HSZRJFAPSA-N 490.551 4.169 0 1 JIAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(c2ccccc2)CC1 73196922 ABCXUVJIJAVIFF-VWLOTQADSA-N 462.565 4.203 0 1 JIAF CCCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144078 APOCJCRSLPUKSZ-IRXDYDNUSA-N 456.587 4.500 0 1 JIAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccc1 95605712 VJIXGHFEJSVHCN-VHFRWLAGSA-N 494.657 4.254 0 1 JIAF CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccnnc3)cccc2C1=O 95665574 JXTYGLZVHOVPCU-OAQYLSRUSA-N 493.995 4.126 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95702150 YXVUURBIIVURJU-GNBJCERTSA-N 495.570 4.379 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)CC1CC1 95847173 ALVYOVUUQJABQS-LLJLJFOGSA-N 498.599 4.032 0 1 JIAF CCOC(=O)c1nc(N)sc1Sc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1 96258062 SRFJGASSFFCSJO-UHFFFAOYSA-N 452.561 4.120 0 1 JIAF CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)O/C2=C\c2ccc3c(c2)OCO3)cc1 96929009 OCMYVIGDBHHADE-XKZIYDEJSA-N 464.470 4.467 0 1 JIAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(NC(=O)CC3CC3)cc2F)CC1 103227834 BORLQCCBXQSZKN-SANMLTNESA-N 466.601 4.296 0 1 JIAF O=C(Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1 103235595 DUKMTYTZDQEOLB-NRFANRHFSA-N 486.012 4.177 0 1 JIAF Cc1c(Cc2cccc(NC(=O)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12 103283473 CFOIDJZBUPNXCH-UHFFFAOYSA-N 457.914 4.500 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104267902 GZJLALJCYLFRNM-DHIUTWEWSA-N 467.029 4.247 0 1 JIAF COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ccccc3c2=O)cc1 113770149 UUAAHYNWZKQZBM-UHFFFAOYSA-N 483.524 4.020 0 1 JIAF in-vitro Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2CCCO 115839757 ROQWWNPGVFGSRC-UHFFFAOYSA-N 471.443 4.121 0 1 JIAF CCNC(=O)c1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2C(CC)CC)cc1 139252295 YWOKYOUVNVDYSC-DNQXCXABSA-N 487.556 4.311 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)cc1Cl)[C@@H](N)CC2 142595808 YSKWESXKUHQVCF-UNMCSNQZSA-N 471.450 4.301 0 1 JIAF C[C@H]1COCCN1c1cnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1 204990937 KUYMCRLOLWIWOI-HNNXBMFYSA-N 475.553 4.193 0 1 JIAF Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 254134087 STKWJCBTZQGCNO-MOBUCQHHSA-N 486.542 4.224 0 1 JIAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccccc3)nc(Br)c3cccnc23)CC1 254135237 XSVLQZRFNPMINM-WKILWMFISA-N 454.372 4.004 0 1 JIAF CC(C)(O)[C@@H]1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 255246679 NLPJYKHHHISYNB-OXHGUVIASA-N 492.741 4.135 0 1 JIAF CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCC4)cc3)ccc21 299826853 UHSGOUYSWYGEIV-QHCPKHFHSA-N 484.556 4.443 0 1 JIAF CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OC(C)C)cc4)c3cc21 473122123 RFSWRECRAQFFST-UHFFFAOYSA-N 450.495 4.412 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)C(C)C)cc1 586933711 WPSXVJGEGQSTBD-IBGZPJMESA-N 486.491 4.033 0 1 JIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc(F)c(-n4cccn4)cc3[nH]2)cc1 586944143 MAOPTWSIBRHAEE-UHFFFAOYSA-N 467.551 4.137 0 1 JIAF O=S(=O)(c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc2c1)N1CCOCC1 587065384 YWHSHEHPIOLFNU-UHFFFAOYSA-N 483.977 4.483 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539252 DSSYJJJRZDZLBM-GBXCKJPGSA-N 497.297 4.144 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(=O)NC2CC2)(c2ccc(Cl)cc2)N1 587696166 DBWCYRORSQXFRQ-IPQOISQHSA-N 479.777 4.257 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cccc(OC(F)F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587717352 KYYQJFWFIDZQIV-WSVYEEACSA-N 486.284 4.365 0 1 JIAF CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2nc(O)cc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c2c1 621436820 LSWUAXQZZGHJGT-KCXPTXFHSA-N 473.639 4.448 0 1 JIAF COc1ccccc1CN(C)C(=O)c1ccc2c(c1)CC[C@@H](C)N2C(=O)c1ccc(O)cc1O 653663540 PUPFOOFVPKXKKS-QGZVFWFLSA-N 460.530 4.360 0 1 JIAF CC(C)CS(=O)(=O)n1ccc2c(-c3ccccc3C(F)(F)F)cc(N3CCN(C)CC3)nc21 653854395 FTQFFUFTPXRJIA-UHFFFAOYSA-N 480.556 4.308 0 1 JIAF O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)N(CCO)CCO 1772631789 PBAICRXMQVKVMT-SCJCCCEPSA-N 473.613 4.477 0 1 JIAF O=C(Nc1cccc(CN2CCC[C@H](C(=O)NCC3CC3)CC2)c1)c1cccc(C(F)(F)F)n1 1772636049 IBKMOKTZCWPLMZ-IBGZPJMESA-N 474.527 4.481 0 1 JIAF COc1cc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)ccc1F 1857560799 AJZNWEIRQQSCQA-UHFFFAOYSA-N 463.490 4.463 0 1 JIAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)[C@H]5C[C@H]5C4=O)sc23)c1C[C@@H]1CNC[C@@H](C)O1 1911577915 JLPZIAGJKHDMOQ-SLBVSICGSA-N 496.032 4.349 0 1 JIAF COc1ccc(NC(=O)N2CC[C@](C)(O)[C@H](NC(=O)C3CCCC3)[C@@H]2c2ccccc2)cc1 2356298213 BXLCCMLGWDICAI-ZEVJAHDQSA-N 451.567 4.100 0 1 JIAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 2356298552 KMKFFZIYKPJAJJ-BKULYWANSA-N 457.540 4.204 0 1 JIAF CCCCC[C@H](O)C=CC=C(CCCC[C@@H]1N[C@H](C)CCC[C@H]1CC(=O)O)C[C@@H](O)CO 2356656004 DSVBYFSHEPEDNS-MASZLTEFSA-N 453.664 4.335 0 1 JIAF CC1=C(C)[C@H](O)[C@@H]2C=CC[C@@H](C)CC(=O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]13 2356689645 RMKCVIBEARVAGQ-VVMXWRIWSA-N 474.601 4.043 0 1 JIAF Cc1ccc2c(c1C)C1=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@@]1(CO)CC2 2356691372 HTUHZRNLIWZZKI-IKQZLZBTSA-N 468.634 4.271 0 1 JIAF CC1=C[C@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356841131 NFAYWJZHUOMMQG-ZVDOUQERSA-N 451.546 4.436 0 1 JIAF c1ccc(COc2ncnc3c2ncn3CCCNC2CCN(Cc3ccccc3)CC2)cc1 61922684 WGHAPTXAJXYJSO-UHFFFAOYSA-N 456.594 4.050 0 3 JIAF C[C@@H]1OC(=O)C[C@H]2CC(=O)N(CC[C@@H]3CN(C(=O)OCc4ccccc4)c4ccccc43)C[C@H]12 5923569 AMOLYMXAGMCJFB-BWKHYTDRSA-N 462.546 4.117 0 1 JIAF CO[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 13583041 CROKCTHJUBTCIH-PSRNMDMQSA-N 474.642 4.024 0 1 JIAF COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2C(=O)c3c(OC)cc(OC)cc3O[C@]21c1ccc(OC)cc1 13783073 VDWGQTJVRLIABS-DWIHMJRXSA-N 474.509 4.386 0 1 JIAF COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2OC)CC1 13981002 QQLBAAQRZXVWPZ-UHFFFAOYSA-N 451.611 4.439 0 1 JIAF COc1ccc([C@@]2(Cc3cc[n+]([O-])cc3)CCN(C(=O)OC(C)(C)C)C2=O)cc1OC1CCCC1 27325079 PKUYHRMPDZBAFY-MHZLTWQESA-N 482.577 4.298 0 1 JIAF FC(F)(F)c1ccccc1O[C@@H](c1cccc(I)c1)[C@@H]1CNCCO1 28881210 SQWQWSORIRRKHB-IRXDYDNUSA-N 463.237 4.419 0 1 JIAF C[C@@](CCN1C(=O)c2ccccc2C1=O)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 34801848 XSFJTFAYDHIPHP-RUZDIDTESA-N 497.956 4.310 0 1 JIAF CNC(=O)N[C@H]1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1 36351941 ICPOECOBUQHLDO-FQEVSTJZSA-N 485.510 4.333 0 1 JIAF CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cn1 40403921 YHGLLYUUPOBKQI-UHFFFAOYSA-N 457.321 4.175 0 1 JIAF CCOC(=O)c1ncn2c1CN=C(c1ccccc1F)c1cc(I)ccc1-2 40404677 QTZKKKCHGMEJNX-UHFFFAOYSA-N 475.261 4.144 0 1 JIAF C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNCCCO)cc1Cl 43066554 NNKVMZWWDDPOFU-OAHLLOKOSA-N 485.009 4.427 0 1 JIAF COc1ccc(Oc2c(Cl)cnn(-c3ccc(I)cc3)c2=O)cc1 66100304 YFFAFVZJTYECTP-UHFFFAOYSA-N 454.651 4.291 0 1 JIAF Cc1ccc(NC(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)o3)cc2)cc1C 68267522 ZHJSSOSRNJCEPG-FQEVSTJZSA-N 450.495 4.441 0 1 JIAF O=C(O)CC[C@H](NC(=O)c1ccc(-c2cccnc2)cc1)c1nnc(CCc2ccccc2)o1 72178438 GWHSGMKPASBEPW-QFIPXVFZSA-N 456.502 4.253 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(F)cc1 82139920 QYDPRIXABLONOE-PMACEKPBSA-N 472.605 4.280 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2cccnc2SC)C1 82219133 RGGLZZPBWPPMSF-BWAGFHJFSA-N 453.608 4.007 0 1 JIAF Nc1nc(-c2ccccc2)cc(-c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2O)n1 84690289 MMGXKQHAZKMJJA-UHFFFAOYSA-N 450.502 4.317 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95716292 KSDXIMXOHJRZIS-OSWQYVSFSA-N 467.585 4.140 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N[C@H]2CO 95878195 SYIXWYWRRHULIX-JTJYXVOQSA-N 468.550 4.040 0 1 JIAF Cc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cccc(O)c1C2=O 100822774 AGYHUJLPTURBHW-RPWUZVMVSA-N 494.499 4.363 0 1 JIAF endogenous,in-man COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 100919249 XWGGGOMMJKYRJR-WMTVXVAQSA-N 453.627 4.235 0 1 JIAF O=C(O)CCCCc1nc2cc(C(=O)NCc3ccccc3)ccc2c(=O)n1-c1ccc(F)cc1 103240728 FBAHMEKLJZKLIN-UHFFFAOYSA-N 473.504 4.252 0 1 JIAF O=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12 113487754 RCKGPFBLKYHYLI-UHFFFAOYSA-N 464.400 4.148 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@@H]3C[C@H]3c3ccccc3)C(=O)[C@@H]2C1 118195864 TWDSYKIINURWKN-CAOCKLPOSA-N 466.541 4.390 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C1Cc3ccccc3C1)CC2 143994269 IFGDBYCMXBYXNL-UHFFFAOYSA-N 459.517 4.428 0 1 JIAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC[C@H](C)F)c12 169686690 MUMDPLOSBRNDKV-ZDUSSCGKSA-N 463.554 4.301 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1 224379206 UILXLQNRZWNXLV-HNNXBMFYSA-N 469.467 4.070 0 1 JIAF O=C(C[C@@H]1CC=CCCC(=O)N[C@@H]2c3ccccc3C[C@@H]2OC1=O)NCc1ccc(Cl)cc1 254133964 GWFKHZRABSRIEY-KIVTUJJHSA-N 466.965 4.028 0 1 JIAF CC(=O)NC1=NN(C(C)=O)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)S1 299831023 XRMMYYXAYFELFR-HXUWFJFHSA-N 484.379 4.303 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(C(=O)N(C)C)cc3[nH]1)C(=O)OC2 586915880 SHBDGKOWJYODQY-MKMNVTDBSA-N 463.534 4.079 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3nc(Br)c[nH]c-3n2)c1 587050569 YCWLSWKFAUXLDG-UHFFFAOYSA-N 465.739 4.030 0 1 JIAF N[C@@]1(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)C[C@H]1c1ccccc1F 587153753 BWMGHPUPIUVEGZ-NYHFZMIOSA-N 456.930 4.498 0 1 JIAF COc1ccccc1OCc1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)o1 587276603 OTCAONZIUMIFNL-UHFFFAOYSA-N 458.264 4.494 0 1 JIAF NC(=O)[C@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587325246 XGUNOAGYUZCDSB-DENIHFKCSA-N 456.267 4.034 0 1 JIAF COc1cc(NC(=O)COc2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc(OC)c1 587426915 APIUQWVPGRUVEA-QDPGVEIFSA-N 489.524 4.393 0 1 JIAF N[C@@H](Cc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)C(=O)O 587574999 HPJBVCSCNHSYON-OMRWSRCMSA-N 481.504 4.252 0 1 JIAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OCC(=O)O 587698640 ZGSQOAVPRSFKMA-DYBLOJMWSA-N 458.711 4.337 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(OC(F)F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587713453 CXVSQTZXNXQYQJ-WSVYEEACSA-N 486.284 4.100 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(C(=O)O)=C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587735485 URBCWOCSXPWMGH-AMXDTQDGSA-N 477.305 4.433 0 1 JIAF COc1nccc(I)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587737281 DXUSBVNNOLSFSV-AYVTZFPOSA-N 477.115 4.220 0 1 JIAF CCOC(=O)C[C@@]1(COCc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802624 SRSRMADSTPBSOL-NYHFZMIOSA-N 450.348 4.488 0 1 JIAF CC(=O)Oc1cc(OC(C)=O)cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587813584 VQFQANRAHRMMRQ-FIKIJFGZSA-N 450.304 4.237 0 1 JIAF COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(c1ccc3c(c1)OCCO3)N(C)[C@H](C)C2 962568320 FGTSERTYKXFNHX-QKFKETGDSA-N 465.468 4.117 0 1 JIAF COc1ccc2c(c1)c([C@H]1N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)cn2-c1ncccn1 962731883 UQAVCBSJTRTXHW-FPOVZHCZSA-N 452.436 4.164 0 1 JIAF CCOC(=O)[C@@H]1CC[C@@]2(C[C@@H]1C)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N 963155350 GDSDRIGHIPUYAL-UFLBVARNSA-N 466.578 4.179 0 1 JIAF COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)=C[C@]21N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963467814 HQQLRLTWVTZKPX-KMRXNPHXSA-N 489.524 4.002 0 1 JIAF Cc1c(O)ccc2c1[C@](CCC1OCCCO1)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963529226 WFEDUADFTGCSPA-MBSDFSHPSA-N 465.468 4.105 0 1 JIAF CN[C@H](C)C(=O)Nc1cc(-c2ccnc3cc(F)cc(F)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772598033 NHQKASIVXKUPSG-GFCCVEGCSA-N 496.905 4.422 0 1 JIAF COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1OC 1772617669 NADSMCCUYCEYHM-UHFFFAOYSA-N 496.567 4.285 0 1 JIAF Cn1nc(-c2cccc(C(F)(F)F)c2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2c[nH]nc2C1 1857571597 SIMHUZPZCIFLIF-UHFFFAOYSA-N 484.438 4.140 0 1 JIAF COc1cc([C@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(OC)c1N 1857651683 GEKLHHGNJXUYBO-HNNXBMFYSA-N 480.531 4.356 0 1 JIAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1 2356583011 GGEZPMGQYPDHAV-SHUPPUDHSA-N 463.640 4.486 0 1 JIAF Cc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)cnn1-c1nccc(-c2cccs2)n1 12128737 PNPQGSDJHJWWHX-UHFFFAOYSA-N 472.618 4.309 0 1 JIAF CCOc1cc2nc(CS(C)(=O)=O)nc(Nc3cccc(Br)c3)c2cc1OCC 13490837 GBJOKPOQOZABAK-UHFFFAOYSA-N 480.384 4.478 0 1 JIAF CCCC[C@@H](C)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13526989 YSBAHWSIHWBSCV-QGZVFWFLSA-N 495.027 4.155 0 1 JIAF CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 14514511 JOOSAYNHLJGJCN-CLJLJLNGSA-N 472.585 4.416 0 1 JIAF biogenic CC(C)C[C@H](C(=O)NCCc1ccccc1F)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15956708 XFVYGPGMASJUSM-LXFBAYGMSA-N 490.579 4.116 0 1 JIAF biogenic Cc1cccc(NC(=O)N[C@H]2N=C(c3cccnc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1 27650774 SOEPHIPDKNDCDJ-HHHXNRCGSA-N 495.583 4.481 0 1 JIAF Cn1cc(C(=O)O)c(=O)c2cc(C(F)(F)F)c(N3CCN(c4nc5ccccc5s4)CC3)cc21 40951511 CJGNAMCBTSCFDM-UHFFFAOYSA-N 488.491 4.192 0 1 JIAF O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSn1ccnn1 42878233 APBCIZYGBCZMMD-UHFFFAOYSA-N 489.944 4.492 0 1 JIAF CCCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 45374690 WUJBQGWQEZSHSL-JOCHJYFZSA-N 460.622 4.038 0 1 JIAF CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2[nH]cnc2C)CC3)cc1 49014400 APDFBNVDTYKUDI-UHFFFAOYSA-N 452.624 4.462 0 1 JIAF COC1CCN(C(=O)c2ccc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CC1 72125923 BZBBQXMBSCKMNN-UHFFFAOYSA-N 465.945 4.076 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 82196557 QQSCYISAOSILJO-RPWZKSMPSA-N 490.644 4.429 0 1 JIAF CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3(F)F)CC1)c1ccc(Cl)cc1 95575755 GYYWFOFPSXMXBV-VQIMIIECSA-N 477.987 4.159 0 1 JIAF O=C(N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2cccnc2)cc1)c1cccc(F)c1 95868966 DXZZPQSXNZYESD-WMJDNDCMSA-N 490.575 4.316 0 1 JIAF C[C@@H]1O[C@@H](O[C@H](C)CCCCC(=O)OCc2cccc(Oc3ccccc3)c2)[C@H](O)C[C@H]1O 96903689 CKYRXYHVOWZLNK-ZRDJOUIRSA-N 458.551 4.344 0 1 JIAF CNc1ccc(/C=C/c2cnc(OCCOCCOCCF)c([125I])c2)cc1 100067266 MNFDEPKQRJFBNO-AWNDOVSOSA-N 484.326 4.280 0 1 JIAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCF)[C@H](C2)N(CC2CC2)CC[C@]314 100879057 HJNCNAIGIZQYNY-FWDASRDPSA-N 473.592 4.442 0 1 JIAF C[C@H]1Oc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc2NC1=O 143442548 QUIXEVQCRWMFKR-BDJLRTHQSA-N 451.857 4.383 0 1 JIAF Cc1ccc(-n2nc([C@H]3CCCN(Cc4cscn4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145876872 DKOLOVKBKDMIKK-IBGZPJMESA-N 498.616 4.312 0 1 JIAF CCOCc1ccc(N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148552236 VHVRLGJDKHLETN-NRFANRHFSA-N 488.556 4.436 0 1 JIAF CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2C[C@@H]4C[C@H]2CO4)cn3C)ncc1C(F)(F)F 169704588 HUHWITKPBBDVQO-QWRGUYRKSA-N 480.878 4.039 0 1 JIAF CCOC(=O)CCCn1c(=O)nc(Nc2ccc3oc(C)cc3c2)n(Cc2ccc(Cl)cc2)c1=O 200527607 NRMCIFMJBUNITC-UHFFFAOYSA-N 496.951 4.248 0 1 JIAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(F)(C(=O)NC4CCCCC4)CC3)c2)c1 216445923 PAURUYBABKHNHH-UHFFFAOYSA-N 452.574 4.395 0 1 JIAF CC(=O)O[C@@H]1[C@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)OC[C@@H](O)[C@H]1O 238771230 QFLGZTQAQOYMJR-WCSSTPTBSA-N 474.594 4.160 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3ccnc(OC[C@H]4CC4(F)F)c3F)C2)cc1 261085340 CLESVAPDSHLLMA-WDYCEAGBSA-N 478.515 4.245 0 1 JIAF Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)on1 261178709 VNDRDTRYTOSTBB-XUTJKUGGSA-N 453.583 4.199 0 1 JIAF O=S(=O)(Cc1nc2cc(F)cc(Br)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951333 VAUAXDPTJOWCHD-UHFFFAOYSA-N 467.364 4.397 0 1 JIAF O=c1c(-c2nc3nc(C(F)(F)F)ncc3[nH]2)cc(Br)cn1Cc1ccccc1 587006686 NRISUBIZCFFGON-UHFFFAOYSA-N 450.218 4.011 0 1 JIAF CN(Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170005 MDQMGLUEDFKRQU-UHFFFAOYSA-N 466.254 4.304 0 1 JIAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@H]2C1 587386105 HVWULVHXFUCJNK-BVZVQTOJSA-N 466.578 4.033 0 1 JIAF COC(=O)COc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540891 RSSHFXGEUXTMTJ-NZQKXSOJSA-N 485.286 4.409 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546786 KOXARKGDOYGBCA-RDPSFJRHSA-N 452.846 4.035 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)C(=O)OCC)c(=O)c3ccccc23)c(O)c1 587662097 GQUZCWJQKDSDGS-UHFFFAOYSA-N 465.550 4.379 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCO)cc2Br)N1 587680200 UAOGKJKAIKZPJO-MGNBDDOMSA-N 459.153 4.345 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCC(C(N)=O)CC2)(c2ccc(Cl)cc2)N1 587695564 BREKYDDGISGRIK-LFVRLGFBSA-N 494.836 4.217 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587766410 GSHHJICWQRUIHV-LNZPYGSCSA-N 475.402 4.403 0 1 JIAF CC[C@@]1(c2ccc(OCC(=O)O)c(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587790242 DWZNDLRELIQPDF-QKVFXAPYSA-N 452.320 4.248 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]32)N1 587836614 AUVQBJMRTFPYPV-GPABFSEYSA-N 488.353 4.341 0 1 JIAF FC(F)(F)Oc1cccc(Nc2nnnc3ccc(N4CCC(N5CCCC5)CC4)nc23)c1 653710311 SVIQXDINSVWUAD-UHFFFAOYSA-N 459.476 4.127 0 1 JIAF Cn1nc(C(F)(F)F)c2cc([C@H]3c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)sc21 962660350 HDQIVUSQMAZKRL-IERDGZPVSA-N 460.481 4.390 0 1 JIAF CCOc1ccc(C(=O)C[C@]2(C(=O)OC)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962716725 VVSQUNKFKVZMNT-AVRWGWEMSA-N 457.567 4.229 0 1 JIAF CN1CCN(Cc2ccc([C@]3(C4CCCCC4)NCCc4ccc(C(=O)N(C)C)cc43)cc2)CC1 962921723 DJLCWRKTCODFBR-PMERELPUSA-N 474.693 4.105 0 1 JIAF C[C@@H]1CCCN(C[C@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)C1 963070543 VGMCSTHNBZAPPW-QVYLWBBZSA-N 485.625 4.112 0 1 JIAF CCOC(=O)c1cn(C[C@]2(c3ccccc3)c3c(F)cccc3C[C@@H]3CCCN32)c(C(=O)OCC)n1 963110627 QTEDCQKLCXWLEU-KMRXNPHXSA-N 491.563 4.340 0 1 JIAF CC(C)(C)OC(=O)N1CCCC[C@]2(C1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963151489 WVGUUMQJSZXMHP-QRQCRPRQSA-N 467.588 4.006 0 1 JIAF CN1CCC2(CC1)C[C@]1(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)c1ccccc1O2 963191846 ZILDIGMXUWJXMT-SBUREZEXSA-N 480.914 4.448 0 1 JIAF COc1ccc([C@@]2(c3c[nH]c(C(=O)NCc4ccco4)c3)NCC(C)(C)c3cc4c(cc32)OCO4)cc1 963392294 ZJOJQLXYGCZTDR-LJAQVGFWSA-N 499.567 4.448 0 1 JIAF CCCC[C@]1(Cc2ccccc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963686438 KOQIXNUYYLIURR-FEVNIDIWSA-N 486.612 4.347 0 1 JIAF Oc1ncnc2c(-n3cc(CCN4CCC(c5cccc(-c6cccnc6)c5)CC4)cn3)nccc12 1857607295 OKSIGHDJUXBCLG-UHFFFAOYSA-N 477.572 4.400 0 1 JIAF C=Cc1oc2c(OCC)cccc2c(=O)c1CN(Cc1ccccc1)/C(=C/C(=O)OC)C(=O)OC 1857651786 JFVWFYAVOKOIOJ-RCCKNPSSSA-N 477.513 4.067 0 1 JIAF Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3cccc(NC(=O)[C@H]4CCCN4)c3)c2)n1 1857752037 ZKSQNUDDDUEAKR-HSZRJFAPSA-N 491.617 4.094 0 1 JIAF CNC(=O)[C@H]1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1 1857757161 XCNIEJDDCWMNSW-HXUWFJFHSA-N 492.494 4.228 0 1 JIAF CC(=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@H]2[C@@]12OC(=O)C(C)=C2O)CCCC1=CCN(CC(=O)O)C1=O 2356406829 HWCCEEZYJXPUHS-MEYZEHIYSA-N 469.578 4.322 0 1 JIAF COc1ccc(C=C2C(=O)N(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c3cc(Cl)ccc32)cc1 2356673338 HSJDLDYUULZXCD-UXHICEINSA-N 487.987 4.474 0 1 JIAF O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(C(=O)NC[C@H]2CCCN3CCCC[C@H]23)cc1 2356755596 YNRHXCRSERWEKG-FYYLOGMGSA-N 461.562 4.062 0 1 JIAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C 15953065 KAJHLAFVABKIFU-NRFANRHFSA-N 490.604 4.415 0 3 JIAF Cc1nc(N2CCCCC2)c2c(C)c(C(=O)N3CCN(c4ccccc4F)CC3)sc2n1 2924094 CBLRPEAJMRVMDE-UHFFFAOYSA-N 453.587 4.400 0 1 JIAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCC2CC2)cc1 13490286 FANVTDMKSBCCKF-DEOSSOPVSA-N 453.583 4.345 0 1 JIAF CCC(C)(C)C(=O)N[C@@H](c1cc(C)cc(C)c1OC[C@@H](O)C[C@@H](O)CC(=O)O)C1CCCCC1 13824716 XAFSODPXPFYGDP-ZFGGDYGUSA-N 477.642 4.443 0 1 JIAF COc1cc2c(c3c1Oc1cc4c(cc1O3)C(=O)NCC4)[C@@H](Cc1ccc(O)cc1)N(C)CC2 14613271 YOBFMHSMJZZTDC-HXUWFJFHSA-N 458.514 4.356 0 1 JIAF biogenic CC(C)=CCN[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](c1nccs1)C(C)C)C(C)C 14829652 PFDHHCIJPOAOJM-VJBWXMMDSA-N 470.683 4.264 0 1 JIAF biogenic COCCCN1CC(=O)N2[C@@H](c3cccc4ccccc34)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26772075 SBOCFHNBKTUFEA-SQHAQQRYSA-N 453.542 4.043 0 1 JIAF biogenic CCOC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@H]1c1ccc(OC)cc1 27744851 LCNLJVWYYVXGMI-SFTDATJTSA-N 462.543 4.118 0 1 JIAF O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccccc2)c(O)c1 40915837 GDYNHXAJBNGWJJ-MOSHPQCFSA-N 496.304 4.065 0 1 JIAF CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2Cn2ccnc2)cc1 45348958 PGZFLIGICKGSIH-UHFFFAOYSA-N 459.531 4.456 0 1 JIAF O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)C[C@H](c2cc(F)cc(F)c2F)CC1 49046017 DTHHTBOBQCINEW-LLVKDONJSA-N 490.413 4.043 0 1 JIAF Cc1ccc(Oc2ccc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)cc2)cc1 49070643 YITNXPJPZVLMFC-DEOSSOPVSA-N 457.463 4.186 0 1 JIAF O=C(Nc1nc2c(s1)CCCC2)[C@@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 49803272 ZNVQMTZHVCRFNC-FQEVSTJZSA-N 474.648 4.497 0 1 JIAF O=C1CSc2ccc(CNC3CCN(CCc4c(Cl)cnc5ccc(F)cc45)CC3)nc2N1 52996091 DRXZDBOEMPQPIW-UHFFFAOYSA-N 486.016 4.263 0 1 JIAF COc1ccc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O 66103553 RRXQMPUVLHIMQF-IGABQKFOSA-N 453.332 4.482 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(CCc3ccccc3)C(=O)[C@H]2C1 72139707 SJNPBDGOVUXEBV-XMMPIXPASA-N 454.530 4.077 0 1 JIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(OC)c(F)c1 73222986 UJJGSANFFCIQAA-UHFFFAOYSA-N 457.458 4.026 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)CC1 82126758 JYHKXRIGIFXWEB-UHFFFAOYSA-N 480.565 4.047 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95679471 SHLMCYSCOREIGE-MVYHEMRASA-N 497.611 4.180 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@@H](C)CO2 95687081 MUZSUMAYYRPTFF-WOVHNISZSA-N 481.637 4.084 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2ccc4c(c2)OCO4)[C@@H](CO)N3)cc1 95878696 XZUSOFKMWDBHCV-DLNIMUOOSA-N 485.584 4.134 0 1 JIAF COc1ccc(Br)cc1CNc1nc2nc(C)c(Cc3ccccc3)c(O)n2n1 100695419 XMFSOBJGENLHFW-UHFFFAOYSA-N 454.328 4.112 0 1 JIAF O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CCO2 114513517 BLEZZSVMCXMIKS-UHFFFAOYSA-N 490.896 4.017 0 1 JIAF CNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F 139634095 VQPSNAKNXWKIRD-UHFFFAOYSA-N 459.407 4.323 0 1 JIAF CCc1ccc(N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148257400 FJTCGAJMYGPZPT-HXUWFJFHSA-N 458.530 4.462 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 169360215 PISLVZAGNHHXMO-JXHHNEAKSA-N 452.554 4.153 0 1 JIAF C[C@H]1COCCN1c1cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc2c1 204990891 MDINHUDZVSNDEL-INIZCTEOSA-N 457.563 4.054 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(C(F)F)cc2)cn1 221681798 LNZPECKHDHOCTH-FZMZJTMJSA-N 450.396 4.207 0 1 JIAF NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(Cl)cc3F)cc(F)c2F)C[C@@H](C(F)(F)F)O1 223534622 HLDJICBVNWASST-YVEFUNNKSA-N 484.759 4.235 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@@H]2c2ccc(Br)cc2)cc1 299868812 SIOJZUUTFJAOTG-UGKGYDQZSA-N 484.375 4.071 0 1 JIAF CCS(=O)(=O)c1cccc(Cc2nc3cc(Br)c(Br)cc3[nH]2)c1 586922002 JVRDGTLDUGLRDW-UHFFFAOYSA-N 458.175 4.472 0 1 JIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)ccc1Cl 586963791 PXVWUHWDIVRRTM-UHFFFAOYSA-N 459.890 4.185 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(OC)c(C(=O)OC)ccc4[nH]3)cc2)c1C(F)(F)F 587115131 OTTFZZITHWRQSF-UHFFFAOYSA-N 488.422 4.406 0 1 JIAF COC(=O)c1ccc(Oc2ccc3[nH]c(-c4cccnc4S(=O)(=O)C(F)(F)F)nc3c2)cc1 587126453 BFPNIMONXWYJKJ-UHFFFAOYSA-N 477.420 4.497 0 1 JIAF COc1ccc2c([C@]3(C(O)O)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cccc2c1 587346022 AQZBRWNLDYRNMF-IGKIAQTJSA-N 460.457 4.258 0 1 JIAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1C[S@](=O)CC(=O)O 587368941 BPQGLMVVGVJLRN-YMHOBPSFSA-N 498.528 4.148 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Br)ccc(F)c12 587570686 OYZORFJOZCAVMX-HRAATJIYSA-N 456.223 4.103 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C2CC2)([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587769255 NXODSUFVTWETHQ-BUTRMIIQSA-N 469.395 4.364 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)[C@H](CN1CCOCC1)CC2 587775539 SZPNXWJUIRLSAR-LCAJTWGOSA-N 490.461 4.460 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1-n1c2nc2ccccc2c1=O 587790063 GNMHXRCAOIWQHI-OZAJXLCCSA-N 462.322 4.427 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(Cl)s2)N[C@H](C)Cc2ccc(F)c(Br)c21 587850576 ZXULBFFJMQROJW-DYBLOJMWSA-N 460.752 4.479 0 1 JIAF CC1=C(c2ccc(Br)cc2)[C@]2(c3ccc(O)cc3O1)c1nn(C)cc1CCN2C 963953593 BJEYXYXZTABGDY-HSZRJFAPSA-N 452.352 4.443 0 1 JIAF Cc1cc(=O)oc2cc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)ccc12 1644991855 QUQIBOOPHFOKQS-UHFFFAOYSA-N 457.368 4.061 0 1 JIAF O[C@@H](CNCCc1cnc[nH]1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 1772624370 DXWSUONGKFHWCL-INIZCTEOSA-N 492.215 4.236 0 1 JIAF CN1CCN(c2ccc(Nc3ncc4nc(SCc5cccnc5)n(C5CC5)c4n3)cc2)CC1 1857756737 KIIFGPGGSLQCAR-UHFFFAOYSA-N 472.622 4.344 0 1 JIAF CC(=O)N[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C(C)=O)CC[C@]4(C)[C@H]3CC[C@]12COC(C)=O 2356504700 BLVDGFIHSZVSHY-MGAQQIDXSA-N 472.670 4.480 0 1 JIAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C 2356601317 SKQXIRAMSJKHTH-DELYKKQLSA-N 492.741 4.276 0 1 JIAF C[C@@H]1C[C@@H](C(C)(C)O)O[C@H]1[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356798086 OVTYCQOQLGRWKT-BEGNPEGCSA-N 490.725 4.293 0 1 JIAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccc3cccnc23)on1 61930078 GWIXXQDBIPWURY-NRFANRHFSA-N 494.548 4.208 0 3 JIAF CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764819 RSMRVYUXIWQMHB-IRLDBZIGSA-N 467.635 4.204 0 1 JIAF O=C(O)C[C@H]1Nc2cc(/C=C\CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O 13782906 ULFCJKOYMHZEGE-MMUQKUGYSA-N 461.606 4.320 0 1 JIAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccccc3F)CC(=O)N21 15955005 UZURJEIYGBSRGW-UFHPHHKVSA-N 483.543 4.243 0 1 JIAF biogenic O=c1[nH]c2c(sc3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1 28604170 CLMAYMICDQACRV-UHFFFAOYSA-N 475.401 4.034 0 1 JIAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2cnccc12)N1CCCCC1 35064978 FJGHNQFTCBCZGU-UHFFFAOYSA-N 474.380 4.424 0 1 JIAF CN(C)CCNC(=O)C(CN)(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1 66078685 WJZDIPVFXFOKAD-UHFFFAOYSA-N 475.477 4.132 0 1 JIAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3cccc(C)c3)n2)cc1OC 82145957 CERVEFZYZARIHO-UHFFFAOYSA-N 460.578 4.384 0 1 JIAF O=C(NCCO)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197473 BUNAUCHQQZUNRJ-SVBPBHIXSA-N 478.633 4.075 0 1 JIAF Cc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1NC(=O)/C=C/c1cccnc1 84707481 SLEZAQSUJMMIRI-PKNBQFBNSA-N 469.589 4.042 0 1 JIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccccc2)c[nH]1 95579009 KNGJDSQYQMFGQO-DQEYMECFSA-N 454.574 4.369 0 1 JIAF COc1cc(O)c([C@@H](CC(=O)N2CCC[C@@H](C(F)(F)F)C2)c2ccc3c(c2)OCO3)c(OC)c1 95595991 HQTZZWHUSIYTDB-WBVHZDCISA-N 481.467 4.461 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(CC1CCCCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95793629 RDRCNKJCUGVFRC-DEOSSOPVSA-N 467.654 4.386 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@]3(C)CCCc4ccccc43)C(F)(F)F)cc12 101624899 BMVXBVREUULMTM-GOTSBHOMSA-N 460.452 4.413 0 1 JIAF Cn1cc(-c2cc(N3CCC(C(=O)O)CC3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144889734 QMSPMNUFVBLJJL-QHCPKHFHSA-N 457.452 4.167 0 1 JIAF COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1 148741245 HFTHUIUDNIONGS-UHFFFAOYSA-N 480.914 4.277 0 1 JIAF O=C(N[C@H]1CN(C(=O)OCc2ccccc2)CC(F)(F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205012744 FOXHNZSWJJFAKA-HXUWFJFHSA-N 491.498 4.401 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](Cc5ccccc5F)(NC=O)C4)cc23)ccn1 215989059 IWBSYGDPQAGWOS-DWACAAAGSA-N 485.563 4.472 0 1 JIAF CO/C=C(C(=O)OC)\C(=C/C=C/c1ccc(OCC=C(C)C)c(OC[C@@H]2OC2(C)C)c1)CO 238782087 RDXUXGNXNWVHNI-OKYDWORPSA-N 458.551 4.223 0 1 JIAF CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)O 255214715 HEGAQIZAKRFNGS-YFEWVUPCSA-N 494.713 4.226 0 1 JIAF CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@H]4C[C@H](O)[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 255275277 WENNXORDXYGDTP-VAOFXMRMSA-N 490.725 4.437 0 1 JIAF O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)(O)O)[C@@H]2CCCN2[C@H]1c1ccc2ccccc2c1 261130067 KYRFXCZAOWHNCK-RCTAOEEJSA-N 480.501 4.017 0 1 JIAF CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)C1 261147451 OEQABNLZLBEHPD-SSGKUCQKSA-N 468.642 4.220 0 1 JIAF CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)[C@H](C)N)c2)ncc1Cl 299818668 AHNSCZJRLJXRAM-AWEZNQCLSA-N 489.001 4.085 0 1 JIAF O=C(NCc1ccc(F)cc1)c1cn(C2CC2)c2ccc(I)cc2c1=O 299837792 KVSMDODLNAJBHQ-UHFFFAOYSA-N 462.262 4.010 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586950200 ROTNBIMZNMLAIU-UHFFFAOYSA-N 498.630 4.370 0 1 JIAF O=S(=O)(c1ccc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c2c1)N1CCOCC1 586977576 RBZVYSZWPYTSBM-UHFFFAOYSA-N 491.194 4.320 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ncccc5Cl)[nH]c4c3)cc2)CC1 587065464 RCJJBHVPONQITR-UHFFFAOYSA-N 474.996 4.321 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2c1 587075333 GMEWAXOHOLROMG-UHFFFAOYSA-N 480.937 4.273 0 1 JIAF CCOc1ccccc1[C@](N)(c1nc2ccc(I)cc2[nH]1)C(F)(F)F 587093629 WOLSZMKJPSMNIT-INIZCTEOSA-N 461.225 4.331 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc41)[C@@H](C2)C3=O 587453332 RSYSSRLNZWSDPV-MHECFPHRSA-N 467.930 4.178 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609984 WSFCCHZRBMBTCK-RDGATRHJSA-N 467.543 4.348 0 1 JIAF Cn1c(N)c([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnc1=S 587612890 LJANZOPOPKAIIM-CPJSRVTESA-N 457.511 4.343 0 1 JIAF Cc1cc2c(cc1Br)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587682216 RHTHNXUKAQTXFH-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1-n1c2nc2ccccc2c1=O 587790064 GNMHXRCAOIWQHI-RKNYENMMSA-N 462.322 4.427 0 1 JIAF COC(=O)c1noc(C)c1[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793147 JZBSYPKEVJCIOL-YTEVENLXSA-N 459.315 4.497 0 1 JIAF COCCOCCOCCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587797029 VFQTZRPTIDFVON-HJPURHCSSA-N 482.390 4.270 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)OC=C2OCc2ccccc2)N1 587830345 DWVZDIBUYUAPKM-MCMMXHMISA-N 460.299 4.375 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cc(Cl)c3c(c1)OCCO3)N(C(=O)c1ccccc1N)CC2 963157302 KOCQGJUDFOOQFG-DEOSSOPVSA-N 480.948 4.499 0 1 JIAF Cc1ccc([C@@]2(CC3C(=O)CC(C)(C)CC3=O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227186 MUBBVQUXIAIAOC-PWUYWRBVSA-N 470.569 4.350 0 1 JIAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3OC)[C@@H](CCc3ccccc3)C2)cc1 1857547268 DWURRZGHJCQFJZ-DEOSSOPVSA-N 458.558 4.190 0 1 JIAF CCN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21 1857578297 JVDCXWMZHGRZAJ-AMXDTQDGSA-N 456.333 4.189 0 1 JIAF COc1cccc(NC(=O)Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]ccc34)cc2)c1 1857650268 DWTPDLUZKYBTED-QFIPXVFZSA-N 474.561 4.393 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C=CC(=O)O[C@H](C)CCCCCCCCCC[C@H]1OC(C)=O 2356490033 UERYSGLWCGRHSZ-DBICXWQESA-N 454.560 4.184 0 1 JIAF CC(C)[C@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@@H](O)[C@H]5[C@@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O)C1=O 2356598038 CZSDSCGXOOKZPH-JXIHHSGWSA-N 472.714 4.228 0 1 JIAF O=C(Nc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1 13634944 FPODLJZQGKLSOA-HFZDXXHNSA-N 459.498 4.477 0 3 JIAF CC(C)c1cc(Cn2c3ccccc3c(=O)n2[C@@H](C)Cn2cc(COc3ccccc3)nn2)on1 95600905 WFGUKYOPPQNELR-IBGZPJMESA-N 472.549 4.394 0 3 JIAF O=c1[nH]c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc2nc1Cc1ccccc1 766827 OVZPTSYXVDDDQU-UHFFFAOYSA-N 465.479 4.254 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 4051890 CFKKMFQVUBGPSI-SSPYTLHUSA-N 479.577 4.303 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1ccccc1F 4078171 GUBFEHHNSILBCX-RSXGOPAZSA-N 461.537 4.351 0 1 JIAF COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)Nc4ccc(F)cc4C)cc3)S2(=O)=O)cc1 8603181 AXDLRKQBYHOGSS-UHFFFAOYSA-N 494.544 4.498 0 1 JIAF aggregator CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)cc2n(CCC)c1=O 13678728 MZENJXQJSAYEJW-UHFFFAOYSA-N 474.561 4.304 0 1 JIAF O=C(CNC(=O)c1ccncc1)O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 13831724 SOHNPNFOUNPNOJ-FQEVSTJZSA-N 491.853 4.407 0 1 JIAF Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)C3CCCCC3)c2=O)c2ccccc21 25416661 MQCFREBQDFGPCB-CTNGQTDRSA-N 458.606 4.478 0 1 JIAF biogenic CCCCc1cn(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1 26003294 OAQFVLBFBMSCLM-UHFFFAOYSA-N 451.534 4.272 0 1 JIAF COc1ccc2c(c1)CNc1c(Nc3cnc(NC(=O)c4cccc(F)c4)nc3)ncnc1O2 28564840 NFZZVHIHSPLINV-UHFFFAOYSA-N 459.441 4.128 0 1 JIAF CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2cccc3ccccc23)s1 35862148 MOBGBOCWWCEVPV-UHFFFAOYSA-N 450.564 4.415 0 1 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36360982 FLHDASBWEYQBRX-MRZUMUBOSA-N 485.694 4.429 0 1 JIAF biogenic c1ccc(Oc2ncccc2COCCN2CCCN(C[C@@H]3COc4ccccc4O3)CC2)cc1 45498778 AFRRMVBYOMNLHN-RUZDIDTESA-N 475.589 4.238 0 1 JIAF CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)c2ccc(OC)cc2)s1 49888650 SKPYAFCNTMHTRP-RQZHXJHFSA-N 497.584 4.152 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72142888 RLOROTNHUCUAFZ-OAQYLSRUSA-N 481.380 4.018 0 1 JIAF CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](N)CC3(C)C)ncc1Cl 73224442 HAFZQSVDZNBXHX-QGZVFWFLSA-N 497.962 4.063 0 1 JIAF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCCOC)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143643 FBUNWYHZQPBLTI-ZWKOTPCHSA-N 486.613 4.269 0 1 JIAF O=c1[nH]c2ccc(N3CCC(O)(Cc4ccccc4)CC3)nc2nc1CSCc1ccccc1 82231299 FYADBCZXWJOTKY-UHFFFAOYSA-N 472.614 4.326 0 1 JIAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)no1)C(=O)O 84653919 SAQIRRCZDRWIQB-IBGZPJMESA-N 456.886 4.478 0 1 JIAF CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(N2CCCCC2)n1 96923390 XKTYJNIJAHKDAA-SAPNQHFASA-N 451.445 4.225 0 1 JIAF COc1nc(N)ncc1-c1cc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(C1CCOCC1)C2=O 149950590 MUUZZGAMDJCACC-NRFANRHFSA-N 481.984 4.494 0 1 JIAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2F)c1)C(F)(F)F 169707380 QBIJCFQTHLFRCP-PBHICJAKSA-N 490.457 4.220 0 1 JIAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(N3CCOCC3)cn12 206125725 VMMAYWQRBBMUSN-UHFFFAOYSA-N 494.502 4.294 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NCCN(C)C)c2)nn1 224265866 KLXHGLQHMMAYQB-UHFFFAOYSA-N 488.596 4.149 0 1 JIAF Nc1ncnc2nc(-c3ccc(N4C[C@H]5C[C@H]4CO5)nc3)cc(-c3cccc(Br)c3)c12 253783058 RVKYRDAVSOIYPT-DLBZAZTESA-N 475.350 4.076 0 1 JIAF O=C(c1ccncc1)[C@@H]1C(=O)c2ccccc2[C@@H]1[C@]1(O)c2ccccc2C[C@H]1[C@@H](O)c1ccncc1 254074771 DPCWJOJSRMXKQG-JAUZHHQJSA-N 476.532 4.049 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC(C)(C)C4)ncc3Cl)C2)cc1 261138186 MMQWARZSVFOCAE-OXJNMPFZSA-N 458.006 4.221 0 1 JIAF C[C@H](NC(=O)C(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261149407 ONYMAGUNQZMDCR-ZSZQSSIHSA-N 467.463 4.216 0 1 JIAF O=C(Cc1cccc(Cl)c1)NCC1=Cc2cc(Br)ccc2O[C@]1(O)C(F)(F)F 473089192 QYHILOKYRVTROU-SFHVURJKSA-N 476.676 4.488 0 1 JIAF COc1ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 586926073 LKQZWTBGNGZTBG-UHFFFAOYSA-N 471.579 4.412 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc6[nH]ncc6cc5[nH]4)[nH]c23)cc1 586953399 NMVQDWULDHJVHG-UHFFFAOYSA-N 458.503 4.397 0 1 JIAF COc1cc(OC)c2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)nc2c1 586969084 SLJWOYIPXJZASJ-GJZGRUSLSA-N 465.579 4.429 0 1 JIAF Clc1ncc(Br)c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586969897 PVKXOUPLLKIAQP-UHFFFAOYSA-N 466.704 4.445 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1 587114908 ZCLZNPQZGBDMAD-NRFANRHFSA-N 482.528 4.012 0 1 JIAF COc1cccc(-c2cc(F)cc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)c1 587160056 DOTHWXVFSBJZSF-UHFFFAOYSA-N 467.522 4.066 0 1 JIAF CN(Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170948 VJDHUVCOWCNHCW-UHFFFAOYSA-N 482.253 4.184 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OC)c1OC 587596197 VEXQIVONRXOAQC-QFQXNSOFSA-N 480.469 4.140 0 1 JIAF Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611784 JPEDLGYHZGGIJC-DFBJGRDBSA-N 476.510 4.413 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587684343 WBHGRNXNZNTZFT-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF CCN(CC)CCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769060 MPGOWZVRNHFPMX-CMJOXMDJSA-N 460.391 4.054 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802576 NCPAEINDUGDJPH-IPQOISQHSA-N 459.315 4.245 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cc3ccccc3o2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587826945 HDHRKAWXSWCWNX-YTEVENLXSA-N 460.299 4.244 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)N1 587853521 AAHMCYWTCZGGFI-XUSGNXJCSA-N 475.387 4.106 0 1 JIAF FC(F)(F)[C@]1(c2ccc(N3CCNCC3)nc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645910 TWMYXCXFHXSGBY-SQHAQQRYSA-N 493.577 4.044 0 1 JIAF CN1CCC2(CC1)C[C@@]1(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)c1ccccc1O2 963191849 ZILDIGMXUWJXMT-UZUQRXQVSA-N 480.914 4.448 0 1 JIAF Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H]2CCNC2=O)CC1 1772598293 DBOIRLRAXAVLDQ-SKPFHBQLSA-N 482.588 4.435 0 1 JIAF O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857603577 OZDABTRTDNYVFC-UHFFFAOYSA-N 494.930 4.349 0 1 JIAF COc1ccc(Br)cc1[C@H](C)NC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1 1857630030 YRFKSJWAHFGUOE-NSHDSACASA-N 461.765 4.202 0 1 JIAF COC(=O)CNC(=O)CCCc1ccc(OCCCNC(=O)c2ccccc2)c(CCCC(C)C)c1 1857768978 INQUXDDGDLVZSG-UHFFFAOYSA-N 496.648 4.476 0 1 JIAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ncccc3F)cc2)cc1 1857772352 JIHVDVKUIJBBOQ-UHFFFAOYSA-N 483.565 4.112 0 1 JIAF CN1C[C@@H](NCc2cccc(Cl)c2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356300884 ZLDYHFVBARQAEM-GCJKJVERSA-N 463.956 4.041 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCc1ccccc1F 770330 GUBFEHHNSILBCX-AZGAKELHSA-N 461.537 4.351 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4079449 SLPRPGZOLSRZOC-KLJDGLGGSA-N 473.573 4.093 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)C[C@@]32O)C1 27628834 NHHVQEFHQTULER-GGVSKXALSA-N 486.605 4.354 0 1 JIAF CN(C)CCNCc1ccc(/C=C2\NC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1 28899265 DFQQPSBLXHWXIC-BWAHOGKJSA-N 456.546 4.227 0 1 JIAF O=S(=O)(N[C@@H]1CCN(c2ccnc3cc(Cl)ccc23)C1)c1ccc(C(F)(F)F)cc1 45196064 GBUJSRIXJOSUNL-OAHLLOKOSA-N 455.889 4.464 0 1 JIAF COc1cccc(-c2cc(C(=O)O)n(C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)n2)c1 64453898 BUMIUWNFABGPAC-QGZVFWFLSA-N 457.486 4.331 0 1 JIAF CCCN[C@@H]1COCCN1c1nc(N2CCCc3ccccc32)nc(N2CCCc3ccccc32)n1 64637972 ASSLPENHMGUHSU-VWLOTQADSA-N 485.636 4.203 0 1 JIAF COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Br)cc3)C[C@H]2CSC)cc1 72136772 JEBTZDPCNLMQST-LIRRHRJNSA-N 463.397 4.429 0 1 JIAF CC(=O)N[C@H](Cc1ccccc1F)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1 82064511 ZLRWFCZGPHCVNL-BJKOFHAPSA-N 487.531 4.015 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 82218823 URUMQVYAVYVHHE-VVRDVVMGSA-N 476.495 4.354 0 1 JIAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1cc2ccccc2o1 84669762 QRBBSMXWHCKJKB-UHFFFAOYSA-N 451.548 4.433 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cccnc1)CC31CCN(Cc2cccnc2)CC1 95663677 HZVXCVGCJHDBPR-HHHXNRCGSA-N 497.643 4.060 0 1 JIAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO 95676855 HUTGYGSTODGUGG-RJGXRXQPSA-N 478.549 4.017 0 1 JIAF N[C@H]1CC[C@H](Nc2cc(-c3cnc(Cl)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1 115455295 CGHMDIRNKZECHG-GASCZTMLSA-N 451.402 4.366 0 1 JIAF C[C@@H](CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)C(=O)O 118924897 NKHARVSPBOBBTD-XSXZUBRFSA-N 450.660 4.475 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cccc(OC(F)(F)F)c3)cc1[C@]21N=C(N)N(C)C1=O 140828106 VHHZRPNETISLDL-FXLJNVFASA-N 473.495 4.366 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1CC(=O)c3ccccc3C1)CC2 143899475 IYRJKMBOKJQJKV-LJQANCHMSA-N 487.527 4.458 0 1 JIAF C[C@@H]1C(=O)C[C@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccc(Cl)cc1 169370265 QVWAWEAFJPZVFK-SEIFXHLTSA-N 474.432 4.461 0 1 JIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)N3CC(F)(F)F)nn2-c2ccccc2)c1 169707306 RGZURFZKJYWSDN-FQEVSTJZSA-N 471.483 4.386 0 1 JIAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)[C@H]1C=C[C@H]2[C@H]2C[C@H]21 195212280 QLBBWWUOSBXYAX-DDWIEKQYSA-N 495.667 4.227 0 1 JIAF O=C(N[C@@H](c1ccc(F)c(Cl)c1)[C@H]1CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1 207577039 SYKRLDPZXIDMRJ-MBSDFSHPSA-N 483.975 4.094 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)no2)c1 218186010 LILXODMUYCRFOF-KRWDZBQOSA-N 470.411 4.112 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccccc4C(C(C)=O)C(C)=O)[nH]c3c2)cc1 586881389 DWAIJAXLHHONDE-UHFFFAOYSA-N 477.542 4.301 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cccc(C(=O)O)c3[nH]2)CC1 586925646 IKUHDRPSEYNYHC-UHFFFAOYSA-N 485.562 4.101 0 1 JIAF CC(C)Oc1cc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2cc1Br 586926137 LETWSZFVQKMCQS-UHFFFAOYSA-N 465.369 4.332 0 1 JIAF Cc1c(Br)cnc2[nH]c([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc12 586937216 LBGYYVSMUYGHAQ-CQSZACIVSA-N 457.781 4.358 0 1 JIAF Cc1cc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2cc1Br 586942807 LIAJLHPTBNKUGL-UHFFFAOYSA-N 463.184 4.462 0 1 JIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(F)cc(Br)c2[nH]1 586946423 XJILXCCHUPPNRW-UHFFFAOYSA-N 456.318 4.265 0 1 JIAF CCN(CC)CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587339401 QEDGUNNEVIYONF-LEAFIULHSA-N 474.532 4.474 0 1 JIAF O=C1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587539859 GDLGWEXOUZDOEQ-DENIHFKCSA-N 453.244 4.321 0 1 JIAF Nc1ccc2c(c1N)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587581249 VDNCKRSHHNIVFD-AMGIVPHBSA-N 450.450 4.006 0 1 JIAF CCn1cc(Br)c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587654738 YTSNKIVSJSRZSR-UHFFFAOYSA-N 459.250 4.009 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C\N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587680084 GVDIYBIZDQLRKB-KPZCUFGMSA-N 486.227 4.420 0 1 JIAF COc1c2c(c([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c1OCO3)CCN(C)C2 587768488 VJGDDLWMONIIOA-MYODQAERSA-N 477.374 4.111 0 1 JIAF COc1ccc(C[C@@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(C)c1OC 963134838 BUHFOZZNSLEYHL-HJPURHCSSA-N 462.568 4.173 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1cncc(Br)c1)N(C(=O)c1ccccc1N)CC2 963158895 SWJIUQMDUKXTBS-OAQYLSRUSA-N 468.351 4.231 0 1 JIAF COc1cc2c(cc1OC)[C@](c1ncco1)(C(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963732421 SOTFHMGDIPVYFZ-MHZLTWQESA-N 473.529 4.340 0 1 JIAF COc1cc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc(NC(=O)c2cccc(C(F)(F)F)n2)c1 1772570254 JGKPSWMFUAZRRS-UHFFFAOYSA-N 492.542 4.488 0 1 JIAF COC1=CC(=O)N(CCCNc2ccnc3cc(Cl)ccc23)[C@]1(O)Cc1ccc(OC)c(OC)c1 1772602976 GOCUQUJYJLLXQX-SANMLTNESA-N 497.979 4.011 0 1 JIAF C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccccc4C(F)(F)F)cn3)CC2)n1 1857543637 ZWSHGRQGEGGLEY-XJKSGUPXSA-N 476.434 4.466 0 1 JIAF COc1cc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c5c(c34)OCCO5)cc2)ccn1 1857569549 FALKRMALMYZZJE-UHFFFAOYSA-N 475.461 4.250 0 1 JIAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4scnc4c3)cc2)C1 1857747132 CVYZANBRQAEADJ-QGZVFWFLSA-N 470.598 4.343 0 1 JIAF CCCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12 1857756907 HDWGIPXSZDCGAG-UHFFFAOYSA-N 465.575 4.188 0 1 JIAF CC(=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@H]2[C@]12OC(=O)C(C)=C2O)CCCC1=CCN(CC(=O)O)C1=O 2356406831 HWCCEEZYJXPUHS-WJWVVWALSA-N 469.578 4.322 0 1 JIAF CC1=C[C@@H]2[C@@H]3[C@H](C[C@]24C(=O)NC(=O)[C@H](c2ccccc2)[C@@H]4[C@@H]1C)[C@@]1(O)O[C@@]3(C)C[C@H](C)C[C@@H]1C 2356498959 NSHTXPXVWGVCHF-HPHBTRGISA-N 463.618 4.421 0 1 JIAF CC[C@@H](CC[C@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O)CC1=CCN=C1 2356835452 KRYVUKKIHLBQOY-YADARESESA-N 458.599 4.151 0 1 JIAF CN(CCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)CCc1ccccc1 9731673 IQTFMHGLTMTSBB-UHFFFAOYSA-N 495.428 4.465 0 3 JIAF COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccs1)C2 95566632 FNMPOTCSKAHAQY-IBVKSMDESA-N 466.603 4.420 0 3 JIAF CCc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1 201458590 QIKGDHZRWWADCB-UHFFFAOYSA-N 465.619 4.198 0 3 JIAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 4417192 WZUNBOVLIHFBJE-RFLWCCGPSA-N 464.606 4.031 0 1 JIAF COc1ccccc1-n1cc(-c2ccc(C)cc2)nc1S(=O)(=O)CC(=O)Nc1ccc(F)cc1 4765694 PYDXHXWBKLKTGA-UHFFFAOYSA-N 479.533 4.408 0 1 JIAF COc1cccc(N2CCN(C(=O)c3cnc4c(-c5ccc(F)cc5)c(C)nn4c3C)CC2)c1 8603188 ATTTVPSUXKCAFB-UHFFFAOYSA-N 459.525 4.123 0 1 JIAF C[C@H](C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 10450378 ACZUDXUNYIHPDX-CQSZACIVSA-N 468.959 4.351 0 1 JIAF CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1 13487748 BNEUQUONQBLCSG-UHFFFAOYSA-N 492.001 4.424 0 1 JIAF N=C(N)c1ccc2nc(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccc(Cl)cc4)c3O)[nH]c2c1 14957034 DKGHIUFVWYTNAF-MRXNPFEDSA-N 478.892 4.183 0 1 JIAF CC(=O)C1CCC(C(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 28003124 GYYWBOZTAUCCFO-WGJJQBRPSA-N 466.025 4.463 0 1 JIAF Cc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 29129202 SPDRJYHRLHGQBR-CTNGQTDRSA-N 479.604 4.179 0 1 JIAF CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCCNC(=O)c1ncc[nH]1)c1ccccc1 36184694 HLLSMWRIVCVNPC-SANMLTNESA-N 494.546 4.323 0 1 JIAF CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 40431361 ZAAZVMJLSXMDHB-IBGZPJMESA-N 489.465 4.305 0 1 JIAF CCN(CCCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1 59050239 DNVTUOZKJXLMMC-FQEVSTJZSA-N 465.638 4.231 0 1 JIAF CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc2CC1 73196514 DJLOJJMELLZUGF-UHFFFAOYSA-N 469.025 4.234 0 1 JIAF CCCCOC(=O)COC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081531 ARUFLLYDJAWIEZ-INIZCTEOSA-N 464.971 4.202 0 1 JIAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NCc1ccccc1)CC(C)(C)O2 82171910 LHJDBJCTSPDLSH-DEOSSOPVSA-N 497.636 4.303 0 1 JIAF CN(CCc1ccccn1)c1nc(-c2ccccn2)nc2c1CN(C(=O)Nc1ccccc1)CC2 95559367 UVKXLDRPJMFJOY-UHFFFAOYSA-N 465.561 4.203 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873843 OQHKJOVMVJAYBA-OARDWFSCSA-N 470.569 4.147 0 1 JIAF CCOC(=O)Cn1c(C)c(Cc2cccnc2S(=O)(=O)c2ccccc2)c2cc(F)ccc21 96173327 BWXNFDJLJTXLJK-UHFFFAOYSA-N 466.534 4.471 0 1 JIAF CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2(c3ccc(Cl)cc3)CC2)CC1 101642799 SPSXNAYVNBCTCW-TZRRMPRUSA-N 486.031 4.227 0 1 JIAF COc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nn(C3CC3)c2c1 144614303 JVVFOJQDJPWWPM-UHFFFAOYSA-N 476.533 4.069 0 1 JIAF COc1ccc(Nc2nc(N(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1 145147172 DNZPWQBMABBTKK-UHFFFAOYSA-N 458.488 4.314 0 1 JIAF COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2 148101343 ZSMPGSBOZTVRAJ-OUTSHDOLSA-N 479.584 4.368 0 1 JIAF Nc1nccc(Oc2ccc(NC(=O)[C@@H]3CCCN(c4ccccc4)S3(=O)=O)cc2F)c1Cl 169333309 OHFHOBRCFXSMOB-IBGZPJMESA-N 490.944 4.186 0 1 JIAF C[C@@H](Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl 205262272 NMJLXRYSZZFMOZ-LLVKDONJSA-N 451.333 4.433 0 1 JIAF C[C@@H]1CCCN1c1cccc(Nc2cc(-c3ccc(OCCN4CCOCC4)cc3)nn3ccnc23)n1 207423725 MMOCXKQQLPJZMS-OAQYLSRUSA-N 499.619 4.235 0 1 JIAF O=C(OCC1CCN(C[C@@H]2CCC[C@@H](C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2 299830782 OSFQBYIRERQOSH-WOJBJXKFSA-N 454.567 4.184 0 1 JIAF CC(=O)N[C@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)c1ccc(Br)cc1 586986007 UBLGNBIVJRUVGX-CQSZACIVSA-N 481.144 4.206 0 1 JIAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587057600 VPYYMTMAXHCORQ-HXUWFJFHSA-N 496.358 4.410 0 1 JIAF Cc1c(I)cnn1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337289 NSUOLXVBQJFXEE-PZJWPPBQSA-N 492.288 4.459 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cnn(-c3cccc(C(=O)O)c3)c1)(c1ccccc1O)O2 587392695 VVWMYHSCAIWWLA-SANMLTNESA-N 455.470 4.076 0 1 JIAF COc1ccc(NC(=O)COc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587433581 SJJOOEORMLWCMV-NFQMXDRXSA-N 475.497 4.219 0 1 JIAF O=C1C[C@@H](c2ccc(F)c(-c3noc(CN4CCOCC4)n3)c2)Oc2c1ccc1c2CCCC1 587506020 NNJGAIQXGQKDMG-QHCPKHFHSA-N 463.509 4.293 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587680511 HNHGCKPJQTZAES-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(Br)ccc(F)c12 587735908 VQVIAZDVNZYDNG-BWKAKNAASA-N 458.100 4.220 0 1 JIAF COc1cc(I)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587739252 UWFLQVAQVMXMBO-BCTVWOGZSA-N 477.115 4.220 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(C[C@@H](N)C(=O)O)cc2)N1 587745436 JSBFCJHTAPDIBW-DSZWUSLFSA-N 483.381 4.369 0 1 JIAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)C=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587837474 HMISMABBCGYQJD-UKPWAGBMSA-N 478.402 4.233 0 1 JIAF C[C@H]1Cn2c(nnc2C2CCC2)CN1C(=O)c1cccc(C(F)(F)c2nnc(O)c3ccccc23)c1 653799936 JSKAMAPIYOMNES-HNNXBMFYSA-N 490.514 4.379 0 1 JIAF Cc1ccc(Cn2c(=O)c(F)cn(Cc3nc4ccccc4n3Cc3ccc(C)cc3)c2=O)cc1 653819672 PHQXYJKOVRIMLY-UHFFFAOYSA-N 468.532 4.261 0 1 JIAF CCCCn1nc(C(F)(F)F)cc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962624444 CJMXSLGPQHGAGY-CZUORRHYSA-N 451.367 4.289 0 1 JIAF COc1cc(OC)cc([C@@]2(c3cnccc3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962971270 HLSNVLRCBGKCBX-YKSBVNFPSA-N 474.891 4.230 0 1 JIAF COc1cc(Br)cc(F)c1[C@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962994487 MNBRAQBYHZRQMV-KPZWWZAWSA-N 464.665 4.391 0 1 JIAF CC1=C2C(=NC3=C([C@@H]2c2ccc(C)cc2)[C@]2(CC(C)(C)C3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)NN1 963524230 KHBCYRACIIVXFZ-RRIABGHYSA-N 498.627 4.455 0 1 JIAF Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1Cl 1772587092 MOKGJPFJPBCJGY-UHFFFAOYSA-N 475.311 4.072 0 1 JIAF O=C1CC[C@@H]2N1CCCN2C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772618812 BKRMBLUWRKKSDZ-HXUWFJFHSA-N 456.424 4.235 0 1 JIAF Cc1ccc(-c2nnc(-c3cnc4ncc(-c5ccc(S(C)(=O)=O)cc5)cc4c3O)o2)cc1 1857535627 FWIFGTAIRPFOSO-UHFFFAOYSA-N 458.499 4.431 0 1 JIAF COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCCC1CCNCC1 1857636979 YGADFSWLKJGIKM-UHFFFAOYSA-N 459.660 4.126 0 1 JIAF COc1cccc(-n2c(COc3ccc(/C=C4/SC(=O)NC4=O)cc3)nc3ccccc3c2=O)c1 1857765555 HSNQKUPWLHBSMR-LPYMAVHISA-N 485.521 4.297 0 1 JIAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356320768 JIQXUCBEGWFVEI-JBRSBNLGSA-N 469.651 4.263 0 1 JIAF CC(C)[C@@]1(O)C[C@]2(O[C@@H]3C[C@H]4[C@@H]5C(=O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)O[C@@]1(C)O 2356600062 XQZFXRHLMVBGSW-GELYMYSLSA-N 490.681 4.042 0 1 JIAF COc1cc(CC[C@H](OC(C)=O)C2([C@@H](CCC[C@@H](C)O)OC(C)=O)CCCC2)ccc1O 2356704081 HCEICXFOQVDLQQ-VEYWIMSWSA-N 450.572 4.308 0 1 JIAF C[C@@]12C(=O)N(c3cccc(C(=O)NC4CCCCC4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 2111247 QAVQRPDRBBPHMF-HHHXNRCGSA-N 456.546 4.471 0 1 JIAF biogenic CC(C)C[C@@H](C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2130714 LSESJPWHEGWTRU-WXVAWEFUSA-N 476.552 4.074 0 1 JIAF biogenic COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4055024 SXJMXTSMJLEUSD-LPLGYCIKSA-N 494.817 4.269 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4214088 GOCRMADXWQBBSS-YKWDRNOUSA-N 462.587 4.146 0 1 JIAF C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 4417191 WZUNBOVLIHFBJE-YMSRPXOMSA-N 464.606 4.031 0 1 JIAF COc1c(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cccc1C(=O)N(C)C 13474031 XGYLPTNMXIDISC-UHFFFAOYSA-N 456.449 4.247 0 1 JIAF CCN1c2ncc(CCOc3ccc(CCC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21 13671800 KTROZCSOTWUOOZ-UHFFFAOYSA-N 460.534 4.172 0 1 JIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCN(C)C2CCCCC2)[C@@H]1c1cccs1 20508246 FZIAYLHXDRBAIJ-ZEQRLZLVSA-N 469.651 4.056 0 1 JIAF COC(=O)[C@]12CCCN1C(=O)[C@](Cc1ccc3ccccc3c1)(NC(=O)OCc1ccccc1)CC2 26576200 QYVOKIYUQZZVQM-URLMMPGGSA-N 486.568 4.376 0 1 JIAF Cc1cc(SC[C@H](COc2ccc(C(F)(F)F)cc2)OCC(=O)O)ccc1OCC(=O)O 28704673 ZSZUYRXDNLQVAN-INIZCTEOSA-N 474.453 4.118 0 1 JIAF CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccccc1)C2 28955389 VHLATDWBMBTJCU-UHFFFAOYSA-N 465.619 4.227 0 1 JIAF CN(C)[C@H]1CCN(c2ccc(-c3coc4cc(-c5ccc6c(c5)OCO6)ccc4c3=O)cn2)C1 36351548 ZEWPNRKJURASKK-FQEVSTJZSA-N 455.514 4.391 0 1 JIAF Cc1ccccc1C(=O)Nc1nc2cc(N(C)C(=O)C3CCCCC3)ccc2n1CCC(N)=O 40943024 LUBWTIUGXILJHE-UHFFFAOYSA-N 461.566 4.016 0 1 JIAF COC(=O)c1c[nH]c2nccc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12 40973748 DXKBUNHVRDQHHI-UHFFFAOYSA-N 480.427 4.311 0 1 JIAF CC(C)NC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1 58569405 ZACCEWDQLIBKAZ-UHFFFAOYSA-N 474.609 4.024 0 1 JIAF CN(C)CCN(C)C(=O)N[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1 71330826 MIWXUDOSNWZGLR-DEOSSOPVSA-N 493.007 4.454 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072975 RWUYIPRKZASOHJ-XMMPIXPASA-N 474.630 4.196 0 1 JIAF O=C1N(Cc2cncn2-c2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173148 HZWBBUMQVBEVRQ-UHFFFAOYSA-N 452.562 4.225 0 1 JIAF C[C@@H]1C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@@H]1O 96177727 PJZAQJHQXMSDGY-PLBBLOHJSA-N 455.480 4.188 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3ccc(Br)cc3)C2)n1C 101636223 TXPWWEBUZHUGQI-IIBYNOLFSA-N 474.428 4.297 0 1 JIAF COc1ccc(CNC(=O)CCOCCN2CCN(c3ccccc3-c3ccc(F)cc3)CC2)cc1 103270740 VRWVSOMLMPDDFC-UHFFFAOYSA-N 491.607 4.346 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O 140598683 AYDKOFQQBHRXEW-URAODCQDSA-N 490.725 4.054 0 1 JIAF Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(C(=O)NN3C(=O)CSC34CCCC4)nc12 169307146 KEQDACVXESKIPR-UHFFFAOYSA-N 484.585 4.281 0 1 JIAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CCO)C[C@@H](O)[C@H]3O)[C@@H]2C)CC=C1C 169314383 VFCJPRUCQMLUKU-VQCHJVMRSA-N 460.655 4.339 0 1 JIAF Cc1csc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CC4)CNC(=O)O5)nc3)c2)c1 169352286 JVHSVVSSADEQAX-UHFFFAOYSA-N 463.563 4.032 0 1 JIAF NCCCOc1c(Cl)cc(Cl)cc1C[C@H](N=O)C(=O)NCCc1c[nH]c2ccccc12 169719377 HIJWUKDFBBRMOK-FQEVSTJZSA-N 463.365 4.239 0 1 JIAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@H]1N2CCCF 169983095 YHZWOGFAVDUPFY-BYPZXWCISA-N 496.255 4.480 0 1 JIAF Cc1ccc(-n2nc([C@H]3CCCN(Cc4nccs4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204754324 JUSIZQVUNNUMPN-IBGZPJMESA-N 498.616 4.312 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3cc(F)cc(F)c3)cc2[nH]1 225945331 HTYMDARZTPCNHJ-CANCMXDXSA-N 478.455 4.430 0 1 JIAF CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(C)=O)[C@]2(C)[C@@H]1OC(=O)/C=C\c1ccccc1)C(C)(C)O3 238731482 NHCPGNIHWLCSCD-JPUOHFKOSA-N 484.589 4.479 0 1 JIAF COc1ccc(C(=O)N2C[C@H]3C[C@H](Oc4ccc(C(F)(F)F)cn4)[C@H]2C3)c(-c2ncccn2)c1 261092611 DSTQNGFYZOHDRW-XMCHAPAWSA-N 470.451 4.248 0 1 JIAF CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccccc4OC(F)(F)F)CC3)ccc2o1 299827712 HGKNMNYUNJXUAK-UHFFFAOYSA-N 462.424 4.471 0 1 JIAF COc1cc(-c2nc3cccnc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996094 RKHRGBDHWPQZIA-UHFFFAOYSA-N 453.296 4.414 0 1 JIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cncc(Br)c4[nH]3)o2)c1 587157256 JPWPPPGXFVVMIB-UHFFFAOYSA-N 467.096 4.457 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCO3 587218891 LZZDCZLQVOUJHV-KRWDZBQOSA-N 467.522 4.424 0 1 JIAF Cc1c(I)cnn1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337286 NSUOLXVBQJFXEE-FPOVZHCZSA-N 492.288 4.459 0 1 JIAF COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC 587505578 PKGZASIXXKLGIP-HHHXNRCGSA-N 492.503 4.035 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(I)ccc1O 587572945 XRDWFMVFGBAIDW-XLIONFOSSA-N 460.223 4.405 0 1 JIAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587596497 RLOSBIGXFSLIGZ-SQHAQQRYSA-N 461.514 4.110 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc(Cn4cncn4)cc3)c(=O)c3ccccc23)c(O)c1 587666525 CITKIQLIVQOGOD-UHFFFAOYSA-N 466.545 4.244 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)O)c(Br)c2)N1 587676549 HGJHGDQIYUYWNV-YYSFKGJASA-N 473.136 4.438 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(N)c1N 587743263 CSWSZFQJWFAOOR-QVQLBTGDSA-N 452.327 4.123 0 1 JIAF CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(NCc2ccccc2Br)c1OCC 587940319 JIEUHICEAHIOBR-UHFFFAOYSA-N 497.386 4.074 0 1 JIAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](OC(=O)COc2ccc(Cl)cc2)CC1 621478452 UEKWNADINISMRX-IRJFHVNHSA-N 452.334 4.422 0 1 JIAF COC(=O)C1=C[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccc(OC)cc2O1 962962215 WETLKKCIUVFSKN-XMMPIXPASA-N 475.463 4.058 0 1 JIAF C[C@]1(c2ccc(I)c(F)c2F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968561 OXWLOBIWMDAITM-APPDUMDISA-N 499.629 4.363 0 1 JIAF CCS(=O)(=O)c1ccc([C@@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)c(Cl)c1Cl 963035091 WIURCYDZVXALCK-GTJPDFRWSA-N 453.391 4.104 0 1 JIAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963171875 CGECYNGAOYYKSM-WBDQVFOSSA-N 460.235 4.410 0 1 JIAF O=C(O)c1ccc2c(c1Cl)[C@@]1(N[C@@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccccc1C2=O 963231518 MUEOBLKYBYIYTC-JIPXPUAJSA-N 484.895 4.022 0 1 JIAF COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccc(O)c(OC)c3)=NO2)cc1O 1772620361 LUWFTHXTNOVGCN-AREMUKBSSA-N 481.501 4.209 0 1 JIAF O=C1NCN(c2ccccc2)C12CCN([C@@H](c1cc3ccccc3o1)c1nnnn1C1CCCC1)CC2 72123067 UVDYCGJNHJWQEA-VWLOTQADSA-N 497.603 4.052 0 3 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@H]1c1cccc(Cl)c1 95566541 FAQFRDWOVBVEBL-SFHVURJKSA-N 470.772 4.338 0 3 JIAF COCCN(CCOC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13795057 WFOBOXNCFPLGRG-UHFFFAOYSA-N 462.392 4.109 0 1 JIAF CCCc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 13801182 GRQJNHIADXGQDT-UHFFFAOYSA-N 483.638 4.018 0 1 JIAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCC1CCN(Cc2ccc(Cl)cc2)CC1 28388869 CWZJJBPBNGCRNL-UHFFFAOYSA-N 467.919 4.117 0 1 JIAF CC(C)c1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1 28458884 DTPHNKGJCJVBSM-YADHBBJMSA-N 468.667 4.441 0 1 JIAF CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C(C)C)CC1 40933991 IXSYNEFEQWKVEX-UHFFFAOYSA-N 469.536 4.285 0 1 JIAF C[C@H](Cn1ccnc1)NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 43014485 JHYBPHVVKVPUAR-GOSISDBHSA-N 474.531 4.045 0 1 JIAF COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cscn5)CC4)c3[nH]2)cc1 49034567 NTHPWFWTUVCOKW-UHFFFAOYSA-N 485.411 4.175 0 1 JIAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21 66058893 VJUHWZYINXKQFS-RDJZCZTQSA-N 492.064 4.212 0 1 JIAF CC(C)[C@]1(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)CC[C@@H](NC2CCOCC2)C1 66099953 QUFYYCLQCWAKTR-QPPBQGQZSA-N 467.576 4.318 0 1 JIAF CC[C@H](c1nc2ccn(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 72119797 NDKLWLWCAWTABU-XMMPIXPASA-N 471.605 4.034 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82081125 UKOIKWXEKNFWCI-HXUWFJFHSA-N 466.607 4.111 0 1 JIAF CCCCNc1nc(N2CCN(c3ccc(C(C)=O)cc3)CC2)nc2cc(OC)c(OC)cc12 82129977 ZKTRBGNKTXWUIK-UHFFFAOYSA-N 463.582 4.388 0 1 JIAF CCc1cnc(-c2cnc(NC[C@@H]3CCCO3)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82166951 CDKOVUZKIGYLPH-HNNXBMFYSA-N 456.568 4.446 0 1 JIAF O=C(CCc1ccccc1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196271 HXUGDCAAERLZRN-UHFFFAOYSA-N 458.484 4.072 0 1 JIAF C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O 84154167 RLCUKXXGZYXKAF-GVRCQVSGSA-N 490.725 4.055 0 1 JIAF biogenic,in-vitro COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H](CO)N3)cc1 95878377 PODVSGXITAZFHQ-RZPHLTDDSA-N 468.550 4.040 0 1 JIAF COCCNS(=O)(=O)c1cccc([C@@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 142128632 KMGJEYZQXZHEHX-OAHLLOKOSA-N 483.619 4.160 0 1 JIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2[C@H](c2ccccc2)N1 146015843 KSROWRDKNMGWAM-XZOQPEGZSA-N 481.551 4.178 0 1 JIAF C[C@@H](Nc1nc(Nc2ccc([S@](=N)(=O)CC3CC3)cc2)ncc1Br)C(C)(C)O 147362926 WXFGSMZOKBRNIJ-BODITIBLSA-N 468.421 4.370 0 1 JIAF Cc1noc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4[C@H]3c3ccccc3OCCO)cc2)n1 169696781 ZTPMMFVRWCDEJP-JOCHJYFZSA-N 473.533 4.187 0 1 JIAF Cc1cc(C(=O)N2CC(OCc3ccccc3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12 200254622 QRTJIFSXDBKAOV-UHFFFAOYSA-N 487.581 4.385 0 1 JIAF NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)C[C@@H](C(F)(F)F)O1 221150606 QKABRHMRLFQOCY-WMLDXEAASA-N 493.230 4.066 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1 299887076 YGPYLLVFMMYZSG-QJBKUUQYSA-N 457.523 4.197 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(F)cc(Br)c2[nH]1 586934475 ABYFWXUERYTCQN-AWEZNQCLSA-N 458.378 4.237 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(OCCN(C)C)cc3[nH]2)C[C@@H](C)O1 586968124 JZBSBJYHGRRJMJ-HDICACEKSA-N 492.649 4.352 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587054951 DLZDHMHKGQTACI-GWCFXTLKSA-N 465.341 4.153 0 1 JIAF CN(Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170336 RKAISIQWKNYTSK-UHFFFAOYSA-N 482.253 4.184 0 1 JIAF NC(=O)c1cccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 587238256 YLVOICYKUKNDFG-UHFFFAOYSA-N 482.540 4.206 0 1 JIAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2c(Br)cnc(Cl)c2[nH]1 587259368 KEYVRJASJPXQLZ-ZDUSSCGKSA-N 452.740 4.080 0 1 JIAF CCOC(=O)[C@]1(c2cc(F)ccc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340188 XBGQXJCPJHOVRA-WIOPSUGQSA-N 454.425 4.497 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1c(N)sc4c1CCN(C(C)=O)C4)[C@@H](C2)C3=O 587451239 JHBOUNSCBDGNLH-DCFHFQCYSA-N 474.582 4.243 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C(=O)OC)N(C(=O)OCc3ccccc3)C1)CC2=O 587475971 NVJYDGLYBPDEBX-FQRUVTKNSA-N 467.518 4.023 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)NCc3ccco3)cc1)CC2=O 587485885 JUZZZCIHFITNJB-XMMPIXPASA-N 455.532 4.297 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595260 QOTSKWQMLHTYBU-WNCULLNHSA-N 494.496 4.228 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587682980 MQGUISLHKFDOLH-CVJBHZAOSA-N 470.136 4.089 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2ccnn2C)N1 587759763 MQWWUFOXWNGBMM-RCDCFZSISA-N 481.410 4.281 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)n1C 653726603 VYCBASLVLXPETI-QAPCUYQASA-N 478.544 4.100 0 1 JIAF COc1c(Br)cccc1[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699378 NVWHIJURAZZQDU-CRAIPNDOSA-N 462.237 4.478 0 1 JIAF C[C@]1(c2c(Br)cccc2I)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894100 HNPZMNNGDCSHEF-YOEHRIQHSA-N 490.110 4.055 0 1 JIAF CC(=O)N(c1ccccc1)c1nc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cs1 962963056 IIRDMVJBHVFJEX-KXBFYZLASA-N 463.893 4.448 0 1 JIAF COc1ccc2c(c1)[C@](CN1C(=O)CCC1=O)(c1cc(C)n(Cc3ccccc3)c1C)N[C@@H]1CC[C@H]21 962991000 CTCNBZDERHAZDH-FLWBZKNBSA-N 483.612 4.404 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(c4cccs4)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cc2[nH]1 963228964 PFXQQTQTYRYADB-RLWLMLJZSA-N 499.552 4.242 0 1 JIAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1c[nH]c2c(Cl)cccc12 963665044 FWTPZKSVFJDFNY-SONWIMMPSA-N 489.959 4.024 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NCc1cccnc1)CC3 1772575130 MQFKBKSSWPIHMP-HXUWFJFHSA-N 453.571 4.097 0 1 JIAF Cn1cc(Br)nc1C(=O)Nc1ccc(F)c([C@@]2(C)NC(=N)[C@@](C)(F)CC2(F)F)c1 1772625691 HOESHHMMCCAKCR-DLBZAZTESA-N 476.272 4.123 0 1 JIAF O=C(O)CNc1cccc(CN(Cc2ccc(C3CCCCC3)cc2)S(=O)(=O)c2cccnc2)n1 1857566143 YWGMTVAEYSBDJH-UHFFFAOYSA-N 494.617 4.412 0 1 JIAF COc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC(F)(F)F 1857573308 PYLOODPJFPYIJW-QHCPKHFHSA-N 491.901 4.426 0 1 JIAF N=c1nc2cc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)cc3)ccc2c[nH]1 1857631490 YNGDGIGDNVCQGR-UHFFFAOYSA-N 459.456 4.345 0 1 JIAF O=C(/C=C/CN1CCCC1)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857635866 PEHPCTSYSRLRQL-MOVYNIQHSA-N 499.615 4.472 0 1 JIAF CC=C1[C@H]2C=C(C)C[C@@]1(N[C@@H]1OCC3=C4CC(C)(C)C[C@@H]4[C@H](C)[C@@H](O)C[C@@]31O)c1ccc(O)nc1C2 2356722888 SJYVGYLWIJIYHJ-IEXFEHHSSA-N 492.660 4.262 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)C[C@H](O)[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@]1(C)CC3 2356849711 PLVSKJDNJZGZKR-DYEBASFSSA-N 496.644 4.401 0 1 JIAF CC(C)(C)OC(=O)n1cc([C@@H]2CNC(=O)[C@@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 1662106 ULSKTSDSFMEARX-KDYSTLNUSA-N 459.546 4.199 0 1 JIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCCN1CCCC1 4054196 HLYGXGDTVAVUKE-ISKFKSNPSA-N 455.986 4.433 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1ccccc1F 4078165 GUBFEHHNSILBCX-AOYPEHQESA-N 461.537 4.351 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCC(C)(C)CO 4208853 ZOOUDFBCSPWSCR-ICSRJNTNSA-N 495.801 4.338 0 1 JIAF CCCC[C@H](NC(=O)OCC1(CSc2ncccn2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1 13583864 FQMJWWJUAGKGFB-CTNGQTDRSA-N 498.649 4.471 0 1 JIAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(I)c4)c3)cc12 14961659 FSLZSZADDNCEFZ-IBGZPJMESA-N 484.341 4.487 0 1 JIAF COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4F)CC(=O)N32)c1 16043148 ZMCMBNORIGOYGJ-UFHPHHKVSA-N 499.542 4.209 0 1 JIAF biogenic COC(=O)[C@H](Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(N)=O 27105325 UMLLKEFWFFWCOX-OAQYLSRUSA-N 453.579 4.310 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(OCCOc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1)C(=O)O 28708275 YUKMJPLTJFSCAN-DEOSSOPVSA-N 481.932 4.161 0 1 JIAF Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)no1 28712471 AZIHSCHAYYVWIY-UHFFFAOYSA-N 462.623 4.367 0 1 JIAF COC(=O)[C@@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C)c1ccccc1 28771029 OLENOTRAFSBFHI-QHCPKHFHSA-N 454.567 4.377 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(-c3ccc(F)nc3)c2)CC1 40576116 XGUBISCVNLJAOS-UHFFFAOYSA-N 462.569 4.229 0 1 JIAF C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNCCO)cc1Cl 43066825 PPPSOHXHWPYJTF-CQSZACIVSA-N 470.982 4.037 0 1 JIAF CC(C)Cc1csc(NC(=O)[C@@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1 49808277 IIGHLCWXWNSZSO-FQEVSTJZSA-N 450.626 4.284 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(CC)n1 82069127 RITXTWGINWYTKW-NRFANRHFSA-N 458.672 4.065 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)OC[C@H]3CCCN3C)co2)cc1 82070793 APGNRBZYKYFURR-UYAOXDASSA-N 457.571 4.056 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)/C=C/c2ccccc2OCC)C1 82207424 XPSQYXDLOXSTOE-QZMWHONUSA-N 482.596 4.383 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)O3)cc1 95709165 HDHDQWSYNKLKMR-WOVHNISZSA-N 487.600 4.049 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C 95868257 ZAYQWEGXMJCZSW-IZVMNLJQSA-N 493.648 4.084 0 1 JIAF CO[C@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95899055 OEVRCWMHWGKQED-YZZKKUAISA-N 465.997 4.477 0 1 JIAF CSCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 104634696 LISDQMMCBRSICA-PKTZIBPZSA-N 493.629 4.319 0 1 JIAF OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1 116156443 QSGGLLCPVRJDDE-JOCHJYFZSA-N 458.541 4.233 0 1 JIAF C/C=C\[C@H]1C=C[C@@H]2[C@H]3[C@H]1C(=O)[C@@H]1C(=O)NC(=O)[C@H]1Cc1ccc(cc1)O[C@H]3[C@@H]1CC[C@@H](C)C[C@@H]21 136256460 QHZOVZGDOREFMP-USVFEKCESA-N 459.586 4.125 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCCc1ccccc1)CC2 144000805 ZEQNFWHFOCNYKA-UHFFFAOYSA-N 462.521 4.439 0 1 JIAF CNC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148509141 PZLXSEWMIXTCAR-IBGZPJMESA-N 489.454 4.362 0 1 JIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4C[C@H](C)O[C@H](C)C4)cc3)oc2c1 168519545 KBXGTSSSPDIPDN-CEXWTWQISA-N 476.577 4.233 0 1 JIAF CC(=O)N[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1[C@@H](C)OC2=O 204922827 ZZGVGAAQCXWNDU-ZIPGEVIYSA-N 465.500 4.361 0 1 JIAF Cc1ncc([C@@H](CNC(=O)c2cccc(OC(F)F)c2Cl)N2CCC(F)(F)CC2)cn1 207685092 XUSDIWINAVEGQH-OAHLLOKOSA-N 460.859 4.242 0 1 JIAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)cc1F 216248623 CVRHQEDATMPAJU-UHFFFAOYSA-N 469.884 4.040 0 1 JIAF COc1cc(OC(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225066091 WALPKVGROCUONB-UHFFFAOYSA-N 476.436 4.400 0 1 JIAF CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1 254100281 ABHSNXHLVROVOT-DNVJHFABSA-N 476.448 4.252 0 1 JIAF CCOc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1 299818904 AONJFFOYNXQHAE-VWLOTQADSA-N 452.432 4.316 0 1 JIAF O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3SC[C@@H]12)c1ccc(Cl)s1 299822645 BPAVSOQILRUXCL-GJZGRUSLSA-N 477.995 4.148 0 1 JIAF O=C(c1nc2sc3cc(Br)ccc3n2c1Cl)N1CCN(C2CCCC2)C(=O)C1 299858549 DSKSTSPTFZJWEM-UHFFFAOYSA-N 481.803 4.192 0 1 JIAF CSc1sc(-c2nc3nc(Br)c[nH]c-3n2)c(Cl)c1S(=O)(=O)C(C)C 586920531 TYVSKIIRNDFPEA-UHFFFAOYSA-N 467.823 4.353 0 1 JIAF CCCOc1cc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2cc1Br 586925893 KTPNBYGBKJSYTP-UHFFFAOYSA-N 465.369 4.333 0 1 JIAF CC1CCC(NS(=O)(=O)Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)CC1 586952112 CLGUDVTVFPTMQH-UHFFFAOYSA-N 454.312 4.342 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(CCn3ncc4cc(Br)ccc43)nc2c1 587003797 XDVYAQOSQRGCBS-UHFFFAOYSA-N 478.144 4.467 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(C(=O)OC)cccc4[nH]3)cc2)c1C(F)(F)F 587115261 PVRHBCORBZVJAG-UHFFFAOYSA-N 458.396 4.398 0 1 JIAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CSc1nnnn1C 587611077 FFCBNLPADLLQAD-OFVILXPXSA-N 490.541 4.094 0 1 JIAF COc1ccc(Br)c(CC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1N 587657267 SYYDCLVSUASFEK-UHFFFAOYSA-N 482.309 4.439 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587761353 PIADOZQOUUXMIK-SITXIIOYSA-N 454.384 4.014 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587773763 KVOMXLTUGXJALX-DNFSTRJWSA-N 455.368 4.116 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nnn(Cc2ccccc2)c1-c1cccnc1 587872603 NVFXHFXEGUBXDZ-UHFFFAOYSA-N 468.492 4.478 0 1 JIAF CCN(c1ccc(-c2csc([C@H]3CCN(C(=O)OC(C)(C)C)C3)n2)cc1)S(C)(=O)=O 587923528 VCFMABDSWUAALD-INIZCTEOSA-N 451.614 4.320 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C[C@@](C)(C(=O)O)c3ccc(Br)cc31)N(C)[C@@H](C)C2 962571058 OPGYOZWQYIGTBE-CBAAJYMTSA-N 460.368 4.332 0 1 JIAF Cc1cccc2c1[C@@H](c1cccnc1-n1cnc(Cl)n1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863195 QJUMQJGUDWTGEE-OXQOHEQNSA-N 483.956 4.350 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cn(C)cn3)cc21 1857618843 AHXBQBJZXHTXSY-UHFFFAOYSA-N 451.530 4.326 0 1 JIAF CCN(CC)[C@@H](C)CNC(=O)c1cc(NC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1 1857641742 XPKLHRZQCSNNLA-INIZCTEOSA-N 463.611 4.022 0 1 JIAF Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)ccc4=O)cc3F)ccnc21 1857645402 DUBCNVLATCCUTG-UHFFFAOYSA-N 455.449 4.303 0 1 JIAF CC(=O)OC[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@@H]21 2356525436 OZYYCTBJFDZUPF-FMTGGWRCSA-N 460.567 4.341 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@H]1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2356848489 PFIQZILIYIKTOR-KSFYIVLOSA-N 466.534 4.378 0 1 JIAF CN1CCC=C(c2nsnc2OCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1 13471091 IHAWAEVTUBFODD-UHFFFAOYSA-N 490.699 4.236 0 1 JIAF CC(=O)N(C)Cc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C 13492862 WOBBXUGAQYJTDY-UHFFFAOYSA-N 480.546 4.393 0 1 JIAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3cccs3)CC(=O)N12 15956502 RPCORDVOTPIQIQ-BWKNWUBXSA-N 457.555 4.123 0 1 JIAF biogenic CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2 36479223 BZYPOSYJBZSSOY-UHFFFAOYSA-N 457.640 4.012 0 1 JIAF O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)n[nH]3)n2)cc1)NCCCN1CCCC1 38227294 ZASNXHHFGSOWBY-UHFFFAOYSA-N 474.613 4.099 0 1 JIAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@@H](OC(C)=O)[C@H](C)[C@H](C)[C@@H]2O 40861426 IVULARSTEOYXEB-RVWLSBLDSA-N 476.522 4.026 0 1 JIAF CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)O2 40974138 TXDIMDCQMFKIQP-UHFFFAOYSA-N 453.482 4.109 0 1 JIAF CC(C)CC(=O)N1CCc2nc(-c3cncc(-c4cn[nH]c4)c3)nc(N(C)Cc3ccccc3)c2C1 68249457 IKVVLWDRBHJIRD-UHFFFAOYSA-N 481.604 4.496 0 1 JIAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(OC)cc3)c2N2C[C@@H](C(C)C)N=C12 71340931 XCGSAGRPTNNQLE-NRFANRHFSA-N 461.541 4.422 0 1 JIAF CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1 73297118 UMQZMTNEQMDJIG-NOZRDPDXSA-N 464.009 4.245 0 1 JIAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(F)cc3)n2)cc1 84687108 BQOBEPWVFRLATF-HXUWFJFHSA-N 475.567 4.140 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95687290 KMNVMWYFKSTSRQ-YZIHRLCOSA-N 481.637 4.431 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CN(Cc2cccc(F)c2)C1 95868679 HNGSRBPBQIKBMX-RUZDIDTESA-N 491.607 4.145 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95878045 SEAGFEYHSCHACE-VEXUSMLFSA-N 456.514 4.170 0 1 JIAF COc1ccccc1[C@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(Br)cc1 96177223 DGMVNSUVNQWTDU-IBGZPJMESA-N 456.340 4.201 0 1 JIAF CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)n1C 96285608 GTIOZGGNIXMQJG-QFIPXVFZSA-N 458.599 4.040 0 1 JIAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H](c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1 96931790 SJQDVJCFBSNWDH-MHZLTWQESA-N 485.632 4.411 0 1 JIAF CO[C@]12CC[C@]3(C)[C@@H](CCC[C@@]3([C@H](O)C[C@@H](CCOC(=O)c3ccccc3)CN(C)C)O1)C2 100803070 KGGQAIGGEXFULW-WURXFWKCSA-N 459.627 4.264 0 1 JIAF CC1(C)CC=C(c2cc(C3(N4CCOCC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146862879 QAMGLFYUGRBNEJ-UHFFFAOYSA-N 489.620 4.465 0 1 JIAF CCCCN1CCN(/C=C2\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 169319680 IFQOGXFCVMNBTC-PYCFMQQDSA-N 461.997 4.195 0 1 JIAF CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@H](C)CN(C)CC3)ncc1Cl 169345264 LEJSTVMXRPKNQA-OAHLLOKOSA-N 487.029 4.117 0 1 JIAF NC(=O)[C@H](N[C@H]1CC[C@@H](c2ccccc2)C1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 169356764 UEOZYVWQNNCYMF-PTFZZVSKSA-N 485.550 4.136 0 1 JIAF O=C(NCc1nnc2n1CCC2)c1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 169710409 FMETUUJKGDCDMN-LJQANCHMSA-N 473.558 4.469 0 1 JIAF COCCN1C(=O)[C@@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1CC21CCc2ccccc2CC1 201214093 NADBTEFZTWLYKU-LJAQVGFWSA-N 484.575 4.008 0 1 JIAF N#CC1CCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1 207307330 SPEFPFAVTHOJED-CQSZACIVSA-N 490.614 4.205 0 1 JIAF COc1cc(-c2nncn2C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 207717507 WTLKZVRONMBTNZ-UHFFFAOYSA-N 469.549 4.417 0 1 JIAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@H]2[C@@H]3CN4C[C@H](C)CC[C@H]4[C@H](C)[C@H]3CC[C@]21O 255208849 FCHAMFUEENBIDH-MGGVTVSTSA-N 473.698 4.249 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@]4(C)C[C@@H](OC(C)=O)[C@H](C(C)=O)[C@@]4(C)CC(=O)[C@@]23C)C(C)(C)C1=O 255259714 PQFJWDOZYSYFLY-ZLQCQITNSA-N 486.605 4.012 0 1 JIAF C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@@](C)(c1cccc(O)c1)[C@@H]3O[C@@]2(C)c1cccc(O)c1 299831340 OBYGGEKTKXMQNA-QCOJBMJGSA-N 461.514 4.220 0 1 JIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2c(Br)ccc(Br)c2[nH]1 587225070 MVRSNZKRSJWLQY-SNVBAGLBSA-N 453.134 4.172 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1[nH]c3ncc(I)c-3cc1Cl)O2 587387371 QQPHMUJFRKJEMD-CQSZACIVSA-N 453.667 4.370 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CC1 587583113 QHNXNCBIYGLNLO-ZEQKJWHPSA-N 474.513 4.270 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@@H]2N[C@@H](C)Cc4ccc(F)c(Br)c42)OCO3)n1 587791870 HNVKMOJVYYOXTP-CWKPULSASA-N 476.302 4.211 0 1 JIAF CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1 618007421 DPBKPNIAUDJMAG-LLVKDONJSA-N 452.399 4.217 0 1 JIAF COC(=O)CN[P@](=O)(Oc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1 653709003 HGMQMTZUAJTNPY-UMSFTDKQSA-N 481.397 4.494 0 1 JIAF Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(S(N)(=O)=O)cc4)ccc3ncc21 653841672 VRXKAZXSKLKDIK-UHFFFAOYSA-N 498.486 4.211 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C(=O)O)[C@H](C)CC 962991948 WAPYBVJUYPHKIE-PUAOIOHZSA-N 473.953 4.341 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(CCN(Cc3ccccc3)C1)N(C(=O)c1ccccc1N)CC2 963150303 VBUOOFMVLYVTSX-NDEPHWFRSA-N 457.574 4.086 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1[nH]ccc1Br)N(C(=O)c1ccccc1N)CC2 963156057 NRDKWWBBVWGBLW-FQEVSTJZSA-N 456.340 4.165 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2ccc(F)cc2)(c2ccc(C3OCCO3)s2)N1 963240878 ZPBZVZZCTXNZDU-HFZDXXHNSA-N 476.529 4.372 0 1 JIAF Cc1cc(C)cc([C@@]2(c3cccc(CN4CCC4)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963508692 LGSGGIXTRRNFBI-ABYGYWHVSA-N 456.586 4.414 0 1 JIAF C[C@H](NC(=O)c1cncnc1)c1ccc(CN2CC(=O)c3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772649945 HLUPFFASIRVVRH-HTAPYJJXSA-N 492.526 4.200 0 1 JIAF Cc1cc([C@@H]2CS(=O)(=O)Oc3c2c(C)nn3-c2ccccc2F)ccc1Br 1857564170 CYIYHDKSJPUTCB-AWEZNQCLSA-N 451.317 4.245 0 1 JIAF CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC(F)(F)F)cc1Cl 1857592138 NAEGMPJMPOMSEN-UHFFFAOYSA-N 466.865 4.025 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](C2=C[C](N)NC=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356836583 UDNMSDUZEIZDLJ-UIFDUCBYSA-N 461.538 4.026 0 1 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@H]1c1ccc(Cl)cc1 199359673 QZNGVHWXEUKGGX-SFHVURJKSA-N 470.772 4.338 0 3 JIAF CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1Cl 1902551 YIRINBOOTSMNRB-VQTJNVASSA-N 471.966 4.039 0 1 JIAF COc1cccc([C@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)c1OC 2131202 WYGHZCYVLLKEDX-PIIWDFAUSA-N 475.589 4.263 0 1 JIAF biogenic COCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(OC)c(OC)cc1Br 2480271 AGSNPHQJKJTFLV-UHFFFAOYSA-N 479.302 4.304 0 1 JIAF CC(C)NC(=O)Cc1cccc(CN2C(=O)[C@@H](NC(=O)Nc3ccccc3)CCc3ccccc32)c1 13798733 GNWMRGVKLOQRPP-VWLOTQADSA-N 484.600 4.423 0 1 JIAF CN(Cc1cnn(-c2ccccc2)c1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1 20581080 RKONQTPOXNCMEL-UHFFFAOYSA-N 468.482 4.428 0 1 JIAF COc1cc(NC(=O)COc2ccc(Cl)cc2)c(Cl)cc1C(=O)NCc1cccnc1 26013887 AXZYTCWKTSFFPH-UHFFFAOYSA-N 460.317 4.345 0 1 JIAF Nc1nc2c(ncn2C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 27422511 LWABKMHMZCVZNO-KHPPLWFESA-N 463.541 4.267 0 1 JIAF CN(C)c1ccc(C(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 28007197 KDGHBPCXHBCMPB-SANMLTNESA-N 461.009 4.447 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 28869435 XNOVFNOSXDKSSL-JOCHJYFZSA-N 452.451 4.348 0 1 JIAF CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nnn(CCCC)c1C(=O)O 29414422 ZREMJTMYZZQXII-UHFFFAOYSA-N 474.569 4.430 0 1 JIAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@@H](C)[C@@H]21 33874007 AEFCHFDXZTVNCV-CXXPKNDXSA-N 454.548 4.378 0 1 JIAF COc1ccc(-c2nc3ccc(NCc4ccc(C)c(C)c4)cc3n(CCNC(C)=O)c2=O)cc1 40954601 ITRSXXVLXWPSCR-UHFFFAOYSA-N 470.573 4.437 0 1 JIAF CN1CCC[C@H](COc2ccc(CCNC(=O)c3cc(Br)c[nH]3)cc2Br)C1 43014111 JXOWCQWEUUTKGW-HNNXBMFYSA-N 499.247 4.233 0 1 JIAF CNC(=O)CN1Cc2ccccc2N(C2CCN(Cc3ccc(C)c4ccccc34)CC2)C1=O 49031558 XAFOABBARHIQGF-UHFFFAOYSA-N 456.590 4.301 0 1 JIAF COc1ccc(CCC(=O)c2ccccc2OC[C@@H](O)CN2CCN(c3ccccc3C)CC2)cc1 52971948 VCPQHBLOQNAZDS-VWLOTQADSA-N 488.628 4.381 0 1 JIAF COc1ccc(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)cc1-c1c(Cl)cnn1C 58581835 XKHWMPOANMCBHS-UHFFFAOYSA-N 471.964 4.280 0 1 JIAF COc1cc2nc(NCCCN3CCCC3=O)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82126119 IUSYDAJGQVDJQT-GOSISDBHSA-N 463.582 4.287 0 1 JIAF CC(C)[C@@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206612 TZHQXLIWFYBUOW-IBGZPJMESA-N 492.473 4.158 0 1 JIAF Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@H](CC1CCCC1)C(=O)Nc1nccs1 95604511 UGPQQXXZGVSIOI-LJQANCHMSA-N 463.625 4.090 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CCCC2)C1 95666136 LZJPNQSTZVUCAC-DEOSSOPVSA-N 477.580 4.135 0 1 JIAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C 95688842 XAICKZHKLVEFIU-GLDPYIMESA-N 496.608 4.073 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H]1C 95689592 PRIYVIVOOHHDTI-OUDXUNEISA-N 497.636 4.164 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1F 95735409 UPQGSBDKNNCSHF-XHNVNVPESA-N 467.585 4.140 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21 95877655 WGFSSUBSELEMFC-ANJVHQHFSA-N 456.514 4.170 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO 95877852 IJNNHZXVFHFABC-FMNCTDSISA-N 470.541 4.194 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]21C 96286566 UWNQSONNONTGTF-RDYYQKSBSA-N 486.605 4.336 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCCF)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 100879026 YVTDFKWJICCMTQ-GSDPDGKRSA-N 474.576 4.406 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCC1)[C@@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 101085967 PGKKZFPBWMBKQG-WKYUEOISSA-N 465.634 4.168 0 1 JIAF CNc1ccc(-c2nc(=O)n(CC[C@H]3CC(C)(C)CO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103130217 SRXZTYXSCXTZAL-IBGZPJMESA-N 499.575 4.247 0 1 JIAF COc1cc(C(=O)N2C[C@H]3C[C@H]2CN3Cc2cccc(C(F)(F)F)c2)ccc1-n1cnc(C)c1 103225531 DMBUWOSDMSSGJS-RTWAWAEBSA-N 470.495 4.307 0 1 JIAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@H]2CCCN(c3ccnc(F)c3)C2)c1 103271422 AIFGLCSAVPEUSL-FQEVSTJZSA-N 497.530 4.229 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cccnc3)cc1[C@@]21N=C(N)N(Cc2ccccc2)C1=O 140722710 LXPIDRWMVPWZCB-KEEXFBPLSA-N 466.585 4.433 0 1 JIAF Cc1nc([C@@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1 221671061 HLHUIGPXIQCWLI-XHBSWPGZSA-N 461.881 4.112 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299878176 IMPSESDVVNSAHW-SESVDKBCSA-N 494.430 4.257 0 1 JIAF C[C@H](Sc1ncccn1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586961387 IGGDKTTVUXHIOJ-ZDUSSCGKSA-N 498.551 4.129 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@@H](NC(=O)C(F)(F)F)c1ccsc12 587551362 ZXCSNDXMUWDOOR-QTPGKHNVSA-N 461.417 4.434 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598417 UPNNRKXDMAFLIE-OZXSUGGESA-N 480.469 4.356 0 1 JIAF CCO[C@H](C)n1cc(I)c([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)n1 962640460 RAGTUAWJOXGCMA-IZDJOXEWSA-N 485.366 4.026 0 1 JIAF Cc1cccc([C@@]2(c3ccccc3CN3CCC4(CC3)OCCO4)NCCc3c(C(=O)O)cccc32)c1 963120340 GOCRVDJSBFGRIS-HKBQPEDESA-N 498.623 4.470 0 1 JIAF CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1 1772571802 FQOMMDNBEIZMGZ-UHFFFAOYSA-N 496.616 4.209 0 1 JIAF CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc2)CC1 1857580656 XPMRMPBWKVMUTB-GOSISDBHSA-N 464.593 4.043 0 1 JIAF CC(C)N1CCC(N=c2[nH]c(C3CCCCC3)nc3cc(N4CCN(C)CC4)c(F)cc23)CC1 1857606670 LKNCEFIPICJUQM-UHFFFAOYSA-N 468.665 4.275 0 1 JIAF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356565786 LEVWMALVAZUERI-LHDXNQTOSA-N 454.607 4.428 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 769677 NDUDHXQLPUGUPF-KHMOSXFSSA-N 495.982 4.357 0 1 JIAF COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1 776871 IUKJJGAJSHHJOK-VQTJNVASSA-N 452.507 4.068 0 1 JIAF COc1ccccc1[C@H]1CN2C(=O)CN(Cc3ccco3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2129047 BGLHHJJDUJJGTM-NFQMXDRXSA-N 455.514 4.001 0 1 JIAF biogenic CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1 4054703 MHNRCBBMMRJSTN-VWNXMTODSA-N 455.986 4.004 0 1 JIAF COc1ccc([C@@H](c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 8682546 WVTBOQYMDDUTEP-XMMPIXPASA-N 468.509 4.485 0 1 JIAF CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)Cc3ccccc3)C(=O)O)cc2)c1 13488339 GESICGGAMVEXKK-DEOSSOPVSA-N 495.601 4.000 0 1 JIAF O=C(O)CCC/C=C/C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CNC(=O)CNC(=O)CCCCC1CCCCC1 26505950 DZRVXKRLDRZCHP-FHIYCLSTSA-N 476.658 4.354 0 1 JIAF O=C1CCc2c(F)ccc(OC[C@@H](O)CN3CCC4(CC3)OCc3c4ccc4ccccc34)c21 26961331 ZAPJYPXIPRXXNB-IBGZPJMESA-N 461.533 4.369 0 1 JIAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3c1CCCC3)CC2 28022358 YBZQWQQYHNLSID-UHFFFAOYSA-N 456.652 4.136 0 1 JIAF O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1 28822846 ODGFDBIJIWGKES-FCHUYYIVSA-N 474.948 4.053 0 1 JIAF CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccc(CO)c3)c(NC(N)=O)s2)cc1 34662919 KDAJOEXXPZUAOV-UHFFFAOYSA-N 482.606 4.371 0 1 JIAF COc1ccc(CNc2ccc(-c3ccc(C[C@H](N)C(=O)O)cc3)nn2)cc1OC1CCCC1 40892509 LQTDIHXAVWWONG-NRFANRHFSA-N 462.550 4.040 0 1 JIAF COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCC(=O)O 43013889 WGVYKIOLUMGKMZ-UHFFFAOYSA-N 466.437 4.477 0 1 JIAF Cc1cc([C@H](OC[C@H](O)Cn2cccn2)c2ccncc2)c2cc(Br)ccc2n1 49112319 GHTLJXKWZINSOL-XMSQKQJNSA-N 453.340 4.064 0 1 JIAF NC(=O)c1nc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)ncc1C(F)(F)F 58541358 SQRKNQWEMACXHS-UHFFFAOYSA-N 479.344 4.362 0 1 JIAF COc1ccc(-c2ncc(C(=O)c3ccc(F)cc3)n2S(=O)(=O)c2ccccc2)cc1OC 64513825 WDDHNDNSIXBABE-UHFFFAOYSA-N 466.490 4.174 0 1 JIAF O=C(NC(=S)Nc1ccccc1F)c1cccc(C(=O)NC(=S)Nc2ccccc2F)c1 66075314 XOXQVFHEZQATMP-UHFFFAOYSA-N 470.526 4.218 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72101449 CNCCUQRUHCVFQY-HSZRJFAPSA-N 490.551 4.169 0 1 JIAF Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC[C@H]1CN(c2cccc(C(=O)O)c2)CCO1 73224892 XNEFKBAVEVBCFU-IBGZPJMESA-N 471.966 4.105 0 1 JIAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccccc1)O2 95700072 ZJAVDKAJIVGZAE-WOVHNISZSA-N 487.600 4.049 0 1 JIAF NC1CCC(Nc2nc(NCc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1 96273154 GGQBPDVGMBFDRL-UHFFFAOYSA-N 471.613 4.421 0 1 JIAF O=C(NC1=C[C@@H]2NC=C[C@@H]2C=C1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 101034886 RRARHMKLTRDVMS-FNVGUGSDSA-N 464.629 4.494 0 1 JIAF CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(F)ccc3N2)C(=O)N1Cc1ccc(F)cc1 101294419 ZEAQNFJSMHYOPA-OAQYLSRUSA-N 460.502 4.275 0 1 JIAF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)NC1=S 103229538 XVCWJLSUHCVSKU-BIRYMOPTSA-N 452.919 4.354 0 1 JIAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)cc1 113880277 SKLNNPBNIUGKOC-HXUWFJFHSA-N 459.905 4.273 0 1 JIAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1 145629342 HOUMQZGBNXSVNG-QGZVFWFLSA-N 465.941 4.026 0 1 JIAF C[C@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C\CCC(=O)O[C@@H]1c1ccccc1 169294946 VKORJMZWMJAINW-WCRVOBMMSA-N 468.981 4.492 0 1 JIAF O=C(Nc1cc(-c2cccc(COCC(F)(F)F)c2)n(-c2ccccc2)n1)[C@H]1CNC(=O)C12CC2 169707174 VSKFVKLZZDMLKK-LJQANCHMSA-N 484.478 4.083 0 1 JIAF CC1(n2cc(C(=O)c3cncc(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)c3cncnc32)COC1 169708074 IIXAXHRVQZUZLW-UHFFFAOYSA-N 495.461 4.003 0 1 JIAF Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C/C(N)=O)c4ccccc43)c(Cl)c2)n1 206697969 JVCNCLXWVYBVPY-QGOAFFKASA-N 456.880 4.389 0 1 JIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CN(C)[C@@H](C(F)F)[C@@H]4c4ccccc4)ncc23)ccn1 219768420 FDUKYOXVHFQOPT-XKCSPQBFSA-N 477.519 4.181 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CCC2)CC[C@@]341 253691863 UBWFIYNSACRSOO-FTCFYWFHSA-N 489.656 4.117 0 1 JIAF COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N3CCC[C@@H]4CCCC[C@H]43)n2)cc1 299879289 KMDYYLCIYZBBOA-SIKLNZKXSA-N 480.613 4.256 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299879391 KQKPBYRRLIWONW-NNXSRULWSA-N 459.949 4.057 0 1 JIAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 299879522 KUTMUEYCVNCJLI-MHGRFWDASA-N 490.648 4.136 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](C)CCc1ccccc1 299888147 ZXWZLMXLTLLNPE-GINIJXKKSA-N 464.606 4.285 0 1 JIAF O=C(Cc1cccc(Cl)c1)NCC1=Cc2cc(Br)ccc2O[C@@]1(O)C(F)(F)F 473089182 QYHILOKYRVTROU-GOSISDBHSA-N 476.676 4.488 0 1 JIAF O=S(=O)(Cc1ccccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccccc1 586922554 WFVUZEGMUDJLJA-UHFFFAOYSA-N 471.542 4.263 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c12 587021514 OLRKDTSSRAKCHT-UHFFFAOYSA-N 476.587 4.742 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1 587070893 IKYNSACRDAXZPS-SFHVURJKSA-N 479.002 4.275 0 1 JIAF CC1=C(c2ccc3nc(-c4cc(I)ccc4Cl)[nH]c3c2)NNC(=O)C1 587182558 KRBOBWJJZPXXKO-UHFFFAOYSA-N 464.694 4.243 0 1 JIAF CC(C)COc1cc2nc(-c3nccnc3I)[nH]c2cc1Br 587186375 JRXIXYWONCODDJ-UHFFFAOYSA-N 473.112 4.422 0 1 JIAF O=C(O)[C@H]1C[C@]2(CN1C(=O)OCc1ccccc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587333351 CTUMXSPAGHPAMI-MRCUYLHHSA-N 491.471 4.125 0 1 JIAF CCOC(=O)C1=C[C@@H](COc2ccc3ccccc3c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ON1 587437921 BKHNVMRXMUNFET-CPLYKCMESA-N 487.508 4.066 0 1 JIAF CC(C)(C)OC(=O)NC[C@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571819 MNDRFTKLKNUXJN-NBGIEHNGSA-N 455.507 4.044 0 1 JIAF C[C@@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585522 FIQALYCCVCIFQI-OFVILXPXSA-N 458.426 4.134 0 1 JIAF Cc1nn(Cc2cccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c2)c(C)c1Br 587651269 PQAWMYRTLCSMRJ-UHFFFAOYSA-N 471.742 4.363 0 1 JIAF CCOc1ccc(-c2nn(-c3nc(Br)cnc3OC)c(=O)c3ccccc23)cc1OCC 587668274 HRCBIUVUHKHFKZ-UHFFFAOYSA-N 497.349 4.411 0 1 JIAF CCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587685568 RKSUUUAJSOXXJO-DGIBIBHMSA-N 468.164 4.495 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(I)ccnc2F)N1 587736899 CIZAKWKXBDSBKA-WJWGPLDTSA-N 465.079 4.351 0 1 JIAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)N[C@H](C)Cc2cc(Br)c(F)cc23)C1 587757613 AMUDFDZFKZCQRE-VFNWGFHPSA-N 468.411 4.034 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(CCO)cc2[nH]1 587787736 OOHYIJHWXULVMJ-UHFFFAOYSA-N 464.474 4.072 0 1 JIAF CCOC(=O)C1(C(=O)OCC)CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587798915 PQKNJNQKDFGVGS-ZDUSSCGKSA-N 456.352 4.004 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 587872287 JLLKBMCRZSMKFA-KRWDZBQOSA-N 491.972 4.482 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1cc(Cl)c(OCC(=O)O)c(OCC)c1 621475059 CHHWQCMOTZXUER-WDWWVRLLSA-N 481.929 4.403 0 1 JIAF CCOC(=O)C[C@]1(c2cccc(NC(=O)OC(C)(C)C)c2)c2ccsc2CCN1C(N)=O 962720817 YEYRUCFVFBCCQH-QHCPKHFHSA-N 459.568 4.229 0 1 JIAF CC(=O)Nc1ccc2c(c1)[C@@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)O2)NCCc2ccc(O)cc21 963343795 WTAMZNNUHIBDHG-NDEPHWFRSA-N 493.604 4.292 0 1 JIAF CC(=O)N1CCc2c(C(=O)N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)n[nH]c2C1 1772581400 UYJQGBUMNGFPIF-UHFFFAOYSA-N 488.432 4.372 0 1 JIAF CC[C@@H](C)c1ccc2c(c1)-c1c(c(C(=O)N(CCNC(C)=O)Cc3ccccc3)nn1C)CO2 1857600270 QYPXPQNPAVMDSX-GOSISDBHSA-N 460.578 4.272 0 1 JIAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@H]4C=C(CO)[C@@]23O)c(C)c1Cl 2356508047 PRLQMIJZFAUORD-UOOWTYDPSA-N 450.959 4.014 0 1 JIAF C=C1NC(=O)C2=C1[C@H](C(=O)O)[C@](C)(C(C)=CC=CC=C[C@H](C)[C@H](O)C(C)C)C1=C2[C@@H](C)[C@H](O)CC1 2356715473 XZVXDGKWYMFGNR-NKYMWRIFSA-N 481.633 4.446 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 770048 LKWVFPUIFYBPCF-HYZYYIOASA-N 473.573 4.093 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043619 KQKPBYRRLIWONW-SRUXOGRHSA-N 459.949 4.057 0 1 JIAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1OC 4055615 GSCXCFCDFNFBIN-UYAOXDASSA-N 481.774 4.356 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4076361 IJTAUWWEGBFACX-OPHFCASCSA-N 464.949 4.160 0 1 JIAF C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCCN(C)C)c(Br)c3)c2c1 13806943 JPJSAJWYSOMBPM-UHFFFAOYSA-N 456.344 4.201 0 1 JIAF Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C(C)C)C(C)C)C(=O)O)cc1 14946743 MMQQXXROQWAOCS-QFIPXVFZSA-N 483.675 4.094 0 1 JIAF CCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 29048023 ABBJGBXBPXOWOG-UHFFFAOYSA-N 457.596 4.387 0 1 JIAF COCCN(CCOC)c1nc(C)nc2c1sc(=O)n2-c1ccc(C(C)C)cc1Br 36322145 XEWSBAAFXFTWKC-UHFFFAOYSA-N 495.443 4.136 0 1 JIAF CCCC[C@H](OC(C)=O)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)NCCO[N+](=O)[O-])cc1 72107169 SMVZYESDHZBSSY-UXZSZYKQSA-N 484.505 4.038 0 1 JIAF COc1ccccc1CCNc1nc(N(C)C[C@@H](O)c2ccccc2)nc2cc(OC)c(OC)cc12 82128341 LVRZDXRMJSPNHY-HSZRJFAPSA-N 488.588 4.480 0 1 JIAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82199187 NJJJTNVGYOKKLF-GHTZIAJQSA-N 499.048 4.080 0 1 JIAF CCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1 95558428 UXEZCXRUZCGDNS-UHFFFAOYSA-N 450.564 4.168 0 1 JIAF Cn1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)cc2ccccc21 95588662 MFOHCEODVSATIO-UHFFFAOYSA-N 472.524 4.319 0 1 JIAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO 95869059 QRIFYYIOWYYXRO-PBEJRMEISA-N 482.412 4.363 0 1 JIAF CCOCCc1ccc(OCCN(C(=O)c2cc(C(C)(C)C)nn2C)C(=O)C2CC2)c(C)c1 103291058 YPUGUSPWMCGOOD-UHFFFAOYSA-N 455.599 4.063 0 1 JIAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(OCc4ccccc4)c3)cc2N1 116254337 JLQMMWOZLOLVOO-GDLZYMKVSA-N 478.504 4.450 0 1 JIAF Cc1n[nH]c2ccc(CN3C(=O)N[C@H](CCc4ccccc4)[C@@H](O)[C@@H]3Cc3ccccc3)cc12 169301659 JALUYHXLIZTRMT-KWXIBIRDSA-N 454.574 4.370 0 1 JIAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3cccnc3OCCCO)cc2)cs1 169696673 LEFRMCCOAKONPL-DHIUTWEWSA-N 492.597 4.378 0 1 JIAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1nnc(N)s1 169722990 FGKQZCVROYASHL-XIRDDKMYSA-N 476.393 4.299 0 1 JIAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C 299807884 BHWDNTPSMMOPFL-YNPXYIJRSA-N 488.577 4.126 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(C(=O)Nc4ccccc4Cl)nc3c2)cc1 587060600 PSTFNFMCXROXQQ-UHFFFAOYSA-N 456.911 4.278 0 1 JIAF CCCCOc1cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2cc1Br 587134622 RKUYMOKOSYLTEU-UHFFFAOYSA-N 492.317 4.400 0 1 JIAF Cc1nc(NCCCC(=O)O)sc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375283 MECHAKWJKNLAEE-HYBUGGRVSA-N 470.522 4.847 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1ccc3c(c1)OCO3)([C@@H](O)c1ccc3c(c1)OCO3)CC2=O 587491132 NFUXONBNBXJANC-SVBPBHIXSA-N 476.481 4.396 0 1 JIAF COc1cc(I)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587569807 MCWDIMLXNVBJSI-XLIONFOSSA-N 475.238 4.103 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587571546 LWUIJMQZYJUQHO-CELYHPRYSA-N 455.507 4.042 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612366 JQEAHUAIOXQYCQ-GCJKJVERSA-N 458.875 4.096 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](/C(Br)=C(/Br)C(=O)O)N1 587671253 PWQUPFMCOYGQIS-XAGVFOIJSA-N 471.946 4.250 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ncc(Br)cn3)CC2)N1 587678143 BNFOXQAKSALFOD-NSHDSACASA-N 470.184 4.171 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCCCO)N[C@H](C)Cc2cc(Br)c(F)cc21 587750979 VSRBHIMGLSEPDF-YPENRWOSSA-N 459.400 4.394 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O 587858319 DTKRDSOWAGUISY-FQEVSTJZSA-N 462.333 4.349 0 1 JIAF COc1cccc([C@@]2(c3ccnc(C)c3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1OC 962691469 CQBQBCGNLDMYSE-HYBUGGRVSA-N 490.453 4.456 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NC1CCOCC1)C3 1772633254 NFLNCOSLHWAZMC-IBGZPJMESA-N 475.614 4.294 0 1 JIAF Cc1ccc(CCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@@H]4C)CC3)s2)nc1 1857539516 JYZNZGFWMZHQSU-CVDCTZTESA-N 493.681 4.124 0 1 JIAF C[C@H](Nc1nccc(N2CC3(CC3)OC2=O)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2 1857572876 QSZLWPFCIYOZRW-ZDUSSCGKSA-N 470.455 4.442 0 1 JIAF CC(C)(O)c1ccc(N2CCN(c3nnc(/C=C4\C=C[C@](O)(F)C=C4F)c4ccccc34)CC2)nc1 1857582922 PGKOUFPOSVBYHB-YIJROUQKSA-N 491.542 4.044 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc(F)cc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857588594 WJCSULZQXOLLLU-QHCPKHFHSA-N 471.532 4.412 0 1 JIAF Cc1cnc(Nc2ccc(N3CCC(N(C)CCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1 1857604414 BAHGOININFNXCT-UHFFFAOYSA-N 481.620 4.395 0 1 JIAF COc1ccc(NC(=O)N2CC[C@](C)(O)[C@H](NC(=O)C3CCCC3)[C@H]2c2ccccc2)cc1 2356298211 BXLCCMLGWDICAI-PLXFJCCSSA-N 451.567 4.100 0 1 JIAF C[C@H]1[C@@H]2CC=C3[C@@H](CC[C@]4(C)[C@H]([C@@H]5C[C@H]([C@H](O)C(C)(C)O)O[C@@H]5O)CC[C@@]34C)[C@@]2(C)CC[C@H]1O 2356774910 FXRXBTQDNFBLLF-QGDJOSHZSA-N 476.698 4.418 0 1 JIAF CCCCSc1nc(=O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)n1-c1ccccc1 104153524 RRMISLLHMJSVTH-IBGZPJMESA-N 468.531 4.107 0 3 JIAF CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 776615 GTKCBCFTGRDZAX-FYYLOGMGSA-N 497.661 4.213 0 1 JIAF CCc1c(C(=O)C(N)=O)c2cc(OCCC(=O)O)ccn2c1Cc1ccccc1-c1ccccc1 13758538 NHAAMMHRYGBJBY-UHFFFAOYSA-N 470.525 4.281 0 1 JIAF CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCN(c3ccccn3)CC1)c1cc(Cl)ccc1-2 13796107 QPXJTSJDDYOPOR-UHFFFAOYSA-N 494.983 4.138 0 1 JIAF O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 13803849 GSCKLBZEPMMUCA-FQEVSTJZSA-N 460.349 4.090 0 1 JIAF CC(C)OCCCNc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12 20516358 WCJIOZYHQUWCBK-UHFFFAOYSA-N 465.988 4.052 0 1 JIAF COc1cc2c(cc1OC)CN([C@@H]1CCCN(CCCOc3ccc4c(c3)CCC4)C1)CC2 22930506 QRGOGDUIZWEWIP-RUZDIDTESA-N 450.623 4.484 0 1 JIAF O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1 28870360 WILIBJHNOGVKBM-UHFFFAOYSA-N 467.997 4.225 0 1 JIAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(C(=O)N(C)CCN(C)C)c1)c1ccccc1 40943088 NCJAXEGFYQIOET-QPLCGJKRSA-N 498.583 4.039 0 1 JIAF Cc1cc(-c2cccc(CNCc3ccc(F)cc3)c2)ccc1S(=O)(=O)NCCN1CCCC1 45168158 HNXDKZVOJJLRJU-UHFFFAOYSA-N 481.637 4.465 0 1 JIAF COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1 64503685 DMHGHAFCFRGIAY-UHFFFAOYSA-N 466.752 4.148 0 1 JIAF Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(-c3ccc(F)cc3)sc2n1 66112856 IFCLDWSGEICRTE-UHFFFAOYSA-N 497.983 4.461 0 1 JIAF COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccncc4)ccc3C2=O)CC1 71333072 PFLVUDAFKXUKEV-UHFFFAOYSA-N 470.617 4.358 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95679885 BUUYOOGARHUGOJ-ANSQWYIGSA-N 497.611 4.294 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95679887 BUUYOOGARHUGOJ-GNBJCERTSA-N 497.611 4.294 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1 95702602 DNRNPMLKJGJMGB-MHPIHPPYSA-N 497.611 4.147 0 1 JIAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C5=CCCCC5)cc4)[C@@H]3C2)c1 95875735 AENQTXQVUORUCX-UPRLRBBYSA-N 496.673 4.266 0 1 JIAF C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95899529 SOHVPPIHHSDNMV-LLAXMMLTSA-N 493.604 4.013 0 1 JIAF COc1cc(N2C(=S)SC[C@]2(O)c2ccc(Br)cc2)cc(OC)c1OC 103278317 XZPWCZOBFFNXBO-SFHVURJKSA-N 456.383 4.158 0 1 JIAF CC(C)NC(=O)Cc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)n[nH]3)n2)cc1 139866209 BXFMGHMLZKBGAK-UHFFFAOYSA-N 470.375 4.394 0 1 JIAF Cc1cc(NC(=O)N2CC=C(c3ncc([C@@H](O)CO)cc3Cl)CC2)ccc1OC(F)(F)F 141071241 GEMZYUKBFDWCAG-KRWDZBQOSA-N 471.863 4.289 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(F)c(Oc2cccc3c2C(=O)CC3)n1 145999982 YNTLZBHVBWZGJH-UHFFFAOYSA-N 463.513 4.041 0 1 JIAF COC1CCC(C(=O)N2CC=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)CC1 167630408 OBXYVMDBUOJLBL-UHFFFAOYSA-N 460.578 4.450 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(CN4CCC4)c3)c2)c2cncnc21 169707823 NYKYNCOZYBIPAS-UHFFFAOYSA-N 468.561 4.025 0 1 JIAF CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@@]35CO[C@@]6(C)O[C@@]43CC[C@H]65)C2)O[C@@H](C)[C@H]1N 255274774 WBFUKUDNJLPCFA-ZPUUGOQKSA-N 475.670 4.387 0 1 JIAF CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc(Br)cc2)NC(=S)N1 299858808 GZAVJNJCNGHXBR-MRXNPFEDSA-N 459.394 4.490 0 1 JIAF CC1=C(c2ccc3nc(-c4csc5c4CN(C(=O)OC(C)(C)C)CC5)[nH]c3c2)NNC(=O)C1 587035366 VSOTWUDZCODIDM-UHFFFAOYSA-N 465.579 4.340 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(COc3c(C=O)cc(Cl)cc3OC)nc2c1 587065808 ZTJDWKBTDPHPII-UHFFFAOYSA-N 453.676 4.166 0 1 JIAF C[C@@]1(c2cc(N3CCC(O)CC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343780 KOJWTSQKTXLCPF-VPUSJEBWSA-N 462.521 4.349 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349498 PVVACJNZCCFTLP-DPPGTGKWSA-N 478.472 4.438 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)cc1SCCS(C)(=O)=O)O2 587410403 SNDYTJNNYDIHGX-KRWDZBQOSA-N 470.410 4.183 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3[C@@H](C(=O)OC)C[C@@H]1N3C(=O)OC(C)(C)C)CC2=O 587489228 SYVIVEFYUFWCOG-MVLNVAABSA-N 459.539 4.010 0 1 JIAF COC(=O)[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541141 TXWNJFUOEUVSAT-XMSQKQJNSA-N 455.260 4.185 0 1 JIAF C[C@]1([C@H]2CN(C(=O)OCc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581178 GOVAPHDLPCKWDN-AZSVPQILSA-N 475.497 4.150 0 1 JIAF Cc1nn(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1I 587732731 MKJXSOCNVVRAGH-FVMDXXJSSA-N 478.147 4.147 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)NC(C)C)cn1 587858910 DEHOZRBNGILOBM-UHFFFAOYSA-N 455.367 4.327 0 1 JIAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cccc(Cl)c2Oc2ccccc2OC)c1OC 587941668 RIXVFCGOYVIHET-UHFFFAOYSA-N 489.908 4.451 0 1 JIAF CC(=O)c1cc(Cl)ccc1OCC(=O)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CC1 621471742 BTOJRTFYBNAALT-WGSAOQKQSA-N 493.387 4.197 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2CCO[C@@H](c3ccc(Br)cc3)C2)n1C 653788001 GIJMBCTXZDHLHI-QGZVFWFLSA-N 478.416 4.097 0 1 JIAF CC1=C[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(=O)O)=NN1c1ccccc1Cl 962710324 LJHYHZGEIJAFPQ-HRAATJIYSA-N 463.843 4.046 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(c1ccccc1N)C1CC1 963067965 PIXIBPAAXRFLKZ-UXWDXCIHSA-N 491.588 4.401 0 1 JIAF C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc(Cl)nc1 1857596719 AWVWETIIEWVCBP-YZGKKBKGSA-N 470.732 4.404 0 1 JIAF O=C(c1ccccc1)N1CCC[C@@H](n2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)C1 1857655052 JSHYFCYPEAAONQ-QGZVFWFLSA-N 467.455 4.226 0 1 JIAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@H]3c2ccc(C(F)(F)F)cc2)ncn1 1911586828 HAOUFCWTXNTIAB-QRICJDHISA-N 497.569 4.460 0 1 JIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@@H](N)C=C4)CC4(CCCC4)C3)C[C@H]3CC[C@@H](CO)[C@@](N)(C2)[C@H]31 2356863492 URFUEAASHGCKEN-HLODPBDFSA-N 469.714 4.355 0 1 JIAF Cc1ccc(C)c(CC(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccc5c(c4)OCO5)no3)C2)c1 61906600 GMSLJYKVRGJBID-GOSISDBHSA-N 461.518 4.221 0 3 JIAF COc1cc(CNC(=O)Nc2nc([C@@H](N)CCc3ccccc3)cs2)cc(OC)c1OC 61908408 KMHWICBKLVVYNI-KRWDZBQOSA-N 456.568 4.123 0 3 JIAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CC(c2ccccc2)c2ccccc2)c1 61929170 VUVKLEVYPHWRMV-MHZLTWQESA-N 494.588 4.152 0 3 JIAF CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)ncnc1N(C)C 13827612 GJZBXZYBMAYHRE-UHFFFAOYSA-N 465.602 4.495 0 1 JIAF O=C(CO)N[C@H](CNc1cc(-c2ccncc2)c(-c2cccc3ccccc23)nn1)Cc1ccccc1 28523697 UOGRULKHEPMDAT-DEOSSOPVSA-N 489.579 4.491 0 1 JIAF Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1 28867174 SSCJBDJJWLFQLZ-ZBLYBZFDSA-N 499.099 4.338 0 1 JIAF O=C(N[C@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C(F)(F)F 29038722 NATFNVDYLPURMJ-FQEVSTJZSA-N 474.552 4.327 0 1 JIAF C[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C 29041303 XGGPNQWFYUZWNO-KRWDZBQOSA-N 467.533 4.022 0 1 JIAF CCO/C(O)=C1\C(COCCn2ccnn2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 29488803 XLCLGJCJYWALAI-QTTZHIOCSA-N 495.363 4.093 0 1 JIAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085183 XCAQJRBUNFJZLL-MRXNPFEDSA-N 465.453 4.223 0 1 JIAF C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82220124 FBOUMNOINZJFJG-BQQUOAEZSA-N 470.654 4.411 0 1 JIAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1 95702234 VJIXGHFEJSVHCN-BERHBOFZSA-N 494.657 4.254 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(CCC(F)(F)F)CCCCN4[C@H]3CO)cc2)c1 95873685 SUWVCNKGBWKVIR-DSITVLBTSA-N 489.582 4.232 0 1 JIAF C/C=C/CNC(=N)NCCCCCCCCN1CCCCCOc2ccccc2CN/C(N)=N\C1=O 96933931 PAYJAGNGYSMLIG-NSCUHMNNSA-N 499.704 4.106 0 1 JIAF Cc1nsc(N2CC[C@@H](Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1 118494362 PPNDAGQUPNDRML-CQSZACIVSA-N 481.454 4.300 0 1 JIAF COc1cc(OC)cc(N(CCNCC(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 222885489 NEDQSDMNOSMYHF-UHFFFAOYSA-N 468.508 4.040 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(OC)c(F)cc4[nH]3)ccc2s1 587034413 IEKRWVTXNNUNSK-UHFFFAOYSA-N 457.483 4.257 0 1 JIAF O=C1CCc2cc3nc(CCc4nnc(-c5cc(F)ccc5Br)o4)[nH]c3cc2N1 587157450 LYZIAONPWFVHQE-UHFFFAOYSA-N 456.275 4.184 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(F)cc1 587169940 LKGGYVHFADAVSR-QFIPXVFZSA-N 465.485 4.095 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(OC)cc1 587480933 LQIHCHBRGKZYRG-KAYWLYCHSA-N 476.481 4.485 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)cnc2nccnc12 587540026 GTOFQUBMZOLLFZ-JXFKEZNVSA-N 450.248 4.196 0 1 JIAF CC(C)([C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)N1CCN(Cc2ccccc2)CC1 587595018 OCMLGGVOSNLYPL-SQHAQQRYSA-N 458.558 4.319 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2C 587684272 PCRNRUQJHPOMHQ-GIGQVBGESA-N 468.164 4.413 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805727 HKSPBFYPWXKRQP-XMHCIUCPSA-N 466.347 4.336 0 1 JIAF COc1cc(OC)c2c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(C(=O)O)[nH]c2c1 587808547 ZQAFOBXCNRGDRA-UGZDLDLSSA-N 463.303 4.409 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)cc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587808571 NYZHBLLXSOTUCZ-DMZKTXOQSA-N 466.347 4.336 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(C)(=O)=O)c(Br)c2)N1 587850018 NZGAVVUYXZFNHP-HUTHGQBESA-N 477.193 4.378 0 1 JIAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1ccc(Oc2ccc3c(c2)CCC3)c(F)c1 587945738 OWRDQQSDYRPHFH-UHFFFAOYSA-N 469.465 4.169 0 1 JIAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H]([C@H]2CCN(C(=O)OCc3ccccc3)C2)N1 962699235 HVRFCBZQPCJIJD-GKCIPKSASA-N 466.431 4.143 0 1 JIAF Cn1c([C@@]2(c3cccnc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)nc2ccccc21 962922091 IHFMNQLLWLHFHF-SVEHJYQDSA-N 492.535 4.357 0 1 JIAF COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1Cn1cc(Cl)cn1 962967567 BKCZPDJEEVGBAS-UZLBHIALSA-N 468.287 4.213 0 1 JIAF CCOC(=O)C[C@]1(c2c[nH]c3ccccc23)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963138500 HYAZMRGSQSUIQN-KOSHJBKYSA-N 485.562 4.068 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(O)cc2I)N1 963190912 YJJHFRKCZONMSV-WFASDCNBSA-N 497.638 4.357 0 1 JIAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](CCc3cc(F)cc(Cl)c3)(C3CCCCC3)N2C(=O)[C@@H]2CCCN12 963219998 KNLGGLHYBDXMGQ-AOJNWGRGSA-N 485.003 4.369 0 1 JIAF Oc1ccc2c(c1)[C@@](c1ccc(Br)cc1)(c1ccccc1CN1CCOCC1)NCC2 963352640 MVCLIIDZGLWVRO-AREMUKBSSA-N 479.418 4.425 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)c(C(F)(F)F)c2)no1 1772581051 DNPZDRUUCRRSIU-RULNRJAQSA-N 498.849 4.078 0 1 JIAF O=[S@](CCN1CCN(C[C@H](O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1 1772588393 MACFTPBZAOCTFN-QYTMHSNXSA-N 498.639 4.024 0 1 JIAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3cc(F)c(F)c(Cl)c3)nn21 1772645018 WNOFMBUXNGOMLR-INIZCTEOSA-N 457.868 4.110 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H](c4ccoc4)[C@@H](O)[C@H]4O[C@]43[C@]12C 5832629 SGXBWJVOLPTHLP-NPWQHOBDSA-N 468.590 4.421 0 1 JIAF CN1CCN(c2ccc3c(n2)nc(-c2ccc(F)cc2)n3-c2ccnc(NC3CCCC3)n2)CC1 27179881 BARFMAOTOPEJFY-UHFFFAOYSA-N 472.572 4.123 0 1 JIAF CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O 29052725 VCZASWFGPQFOFT-CYBMUJFWSA-N 463.914 4.420 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4ccc(Cl)cc4)ccc3CC[C@H]2O)cc1 40879958 CILLBDBCCFOXFS-DNQXCXABSA-N 485.005 4.481 0 1 JIAF CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)cc1Cl 43022053 DJMYVGOQHHJMEJ-UHFFFAOYSA-N 479.470 4.493 0 1 JIAF CCc1cc(=O)c2ccc(OCc3cccnc3)c(COC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 72118014 NUCYXUQIJYRQHB-IZLXSDGUSA-N 491.540 4.495 0 1 JIAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081249 YQPMHKQWKWGFBH-OAHLLOKOSA-N 479.480 4.470 0 1 JIAF COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 82156317 OVUOEIDUATYWDY-AZYSCILLSA-N 484.478 4.275 0 1 JIAF CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(CCCOC)C3=C2)c1 85629216 QMSXWVSYQHHVBQ-JOCHJYFZSA-O 469.602 4.307 0 1 JIAF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95701112 JOIZGMIMTXHCGU-HHJKRLRDSA-N 497.611 4.147 0 1 JIAF Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ncc[nH]2)cc2cn[nH]c12 96284732 IDPBTEJQUPTFEX-HSZRJFAPSA-N 498.591 4.100 0 1 JIAF CCc1cc(-c2noc(-c3cc(OC)nc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CO 167236090 RSGHIJYQEOTUNA-FQEVSTJZSA-N 455.555 4.314 0 1 JIAF O=C(N[C@H]1CC=C(c2n[nH]c(=O)c3ccccc23)CC1)N1Cc2ccc(CN3CCCC3)cc2C1 167446255 ACXLMRIXIDXZNN-QHCPKHFHSA-N 469.589 4.180 0 1 JIAF CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)cc1 167524045 FCUBYFCBRIPCEJ-UHFFFAOYSA-N 468.557 4.399 0 1 JIAF COc1ccc(Cc2nn3c(-c4ccc(OCCN5CCCCC5)cc4)csc3nc2=O)cc1 169341238 VBNSSISKYLLNKE-UHFFFAOYSA-N 476.602 4.282 0 1 JIAF CNC(=O)COc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695337 ADEOGMSEYONGTO-DNQXCXABSA-N 490.581 4.038 0 1 JIAF CC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4CC4)on3)c2)C1 201328457 ASMFOWOLISPYBP-UHFFFAOYSA-N 458.478 4.074 0 1 JIAF CC1(OC(=O)N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)CC1 205286418 HLZBPMJWXRSCQF-DENIHFKCSA-N 458.574 4.407 0 1 JIAF O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Cc1ccccc1Cl)c1nsnc21 219748281 PLFJVTROPUZOIZ-UHFFFAOYSA-N 454.916 4.094 0 1 JIAF CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCN4CCOCC4)C[C@@H]2CN3c2ccccc2)CC1 253656815 YYERVMPUPRTTKH-PJCXANEISA-N 494.768 4.436 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 299881956 OXZDLAAFLACGIR-KZCJGOGDSA-N 463.347 4.203 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587073081 FDXBYBGZCMPJAE-NRFANRHFSA-N 463.369 4.493 0 1 JIAF C/C=C/C/C=C\CC[C@]1([C@@H]2O[C@@H]2C(N)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341563 ZCFFACYXVUIXIH-CMWKJXTCSA-N 451.494 4.184 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587369152 CXZARKXVURIOQJ-UKILVPOCSA-N 469.534 4.494 0 1 JIAF O=C1c2ccc(O)cc2OC2(CCN(S(=O)(=O)c3cccs3)CC2)[C@@H]1c1ccc(F)cc1 587370945 YZMWIQSQPBIDIA-OAQYLSRUSA-N 473.547 4.175 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(O)c1I)CC2=O 587472418 QAESSPKTROHVTK-INIZCTEOSA-N 454.260 4.370 0 1 JIAF CN(C)/C=C/[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582897 PAKYZCNGSOUVBY-MZQWHQTDSA-N 486.568 4.069 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587704485 UXERVDLINGUAIT-GIPWTMENSA-N 454.723 4.417 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(F)F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587719284 PWLZEWWILGHPIN-MQJDWESPSA-N 486.284 4.100 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587729005 UMWKPDQUZKFION-XUSGNXJCSA-N 452.295 4.293 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(I)n1 587862491 POGLORCELNQKRM-UHFFFAOYSA-N 473.192 4.266 0 1 JIAF COc1ccc(N2C[C@H](C(=O)n3nc(-c4ccccc4C(F)(F)F)cc3OC)CC2=O)cc1 587864032 WGUOQTKGAAVCMU-CQSZACIVSA-N 459.424 4.279 0 1 JIAF COc1ccccc1-c1csc2nc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@H]4CC[C@H]3COC4)c12 653755679 NMSXKVNIFDRMMO-XSLAGTTESA-N 464.591 4.102 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@]12c1cccc(F)c1CCN2[C@H]1CCSC1 962696420 FEINFQMKNFTHAW-DFBJGRDBSA-N 456.558 4.408 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@](C)(C[C@H](c3ccc(O)cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)c3cccc1c32 963037922 WIASXXNQRDPZNM-JTZMZIRHSA-N 496.563 4.253 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccc(F)cc21 963239070 ZPUAOFFOLIWWDN-QFQXNSOFSA-N 463.509 4.362 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3nc(C4CC4)nc4sccc34)cc2)CC1 1857633326 PCTDQGFITYIACO-UHFFFAOYSA-N 488.621 4.035 0 1 JIAF CCCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2 1857771096 UZQWEZPRVHDNKH-HRAATJIYSA-N 452.513 4.162 0 1 JIAF COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCN(c4ccccn4)CC3)[C@H]2c2ccc(F)cc2)cc1 4757210 UDHIIIBRTDAAHQ-SHQCIBLASA-N 488.563 4.062 0 3 JIAF COc1ccc(Br)c(Cn2c(C)c(C(=O)NCc3ccc(F)cc3)sc2=O)c1 61929282 LZHABKYYMIPQPU-UHFFFAOYSA-N 465.344 4.107 0 3 JIAF Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4Br)no3)CC2)c1 61958740 FYUPDLZDGMHHMW-UHFFFAOYSA-N 469.383 4.397 0 3 JIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2)c1 4054969 HBMYBJSAULJZLZ-VWNXMTODSA-N 455.986 4.433 0 1 JIAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2nccc3ccccc23)cc1 13761524 AFZSZVWTPJVSMZ-NDEPHWFRSA-N 467.477 4.371 0 1 JIAF COc1ccc(NC(=O)N2CC[C@@H](c3c[nH]c4ccc(F)cc34)C2)cc1N1CCN(C)CC1 13806216 BMVCAMBJKNURKZ-QGZVFWFLSA-N 451.546 4.089 0 1 JIAF Cc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)CN(C)C)c4c3CNC4=O)cc2)c1 14945244 LFKRIAGSNULDEC-UHFFFAOYSA-N 457.534 4.050 0 1 JIAF Cc1nnc2n1-c1ccc(NC(=O)C3CCN(Cc4ccccc4Br)CC3)cc1CC2 40916589 BATLKDWZHXSGQG-UHFFFAOYSA-N 480.410 4.288 0 1 JIAF COc1cc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82179457 PIKHMKYURIPOCC-IBGZPJMESA-N 463.513 4.180 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(CC[C@@H]2C)Oc2ncc(CC(C)(C)C)cc21 84652112 CRGWWTXQCKYBTB-NORWIQRMSA-N 497.655 4.500 0 1 JIAF O=C(NC1CC1)c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1 84731521 DWZBTFKKHUMSMQ-UHFFFAOYSA-N 451.404 4.463 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@H](C)CO2 95687846 JFLMHRKNEZCKKO-WZOHSFFVSA-N 473.658 4.421 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H]1C 95687967 MQFSDIHVRAKUPD-DFIYOIEZSA-N 467.610 4.155 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95690354 YJDVPIUPODSEFW-WZOHSFFVSA-N 473.658 4.421 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CCCC2)O3)c1 95730270 IDUFABHFDSGNRC-OUDXUNEISA-N 481.637 4.099 0 1 JIAF CN(C)CCN(C)c1ccc2cc1COC/C=C\COCc1cccc(c1)-c1ccnc(n1)N2 96903350 MCHYSTQTMONBPK-PLNGDYQASA-N 459.594 4.488 0 1 JIAF O=C(Nc1cccc(-c2cn3c(CN4CCOCC4)csc3n2)c1)c1cnc2ccccc2n1 96921379 VMCWLVCBXOIDQJ-UHFFFAOYSA-N 470.558 4.091 0 1 JIAF COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)cc1OC 101801783 GMKRPPUQWMYLMF-UHFFFAOYSA-N 491.529 4.275 0 1 JIAF CN(C)C[C@@H](Nc1ncnc2c(C(N)=O)cc(OCc3ccc(F)cc3)cc12)c1cccc(F)c1 114347114 KNDZWMODNPTMLQ-HSZRJFAPSA-N 477.515 4.301 0 1 JIAF C#CCN1CCO[C@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1 114821406 IITQZRHWHKBKFG-INIZCTEOSA-N 473.360 4.402 0 1 JIAF Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3cccnc3OC(C)C)c12 118825650 RYZQYUDCPKNFQK-UHFFFAOYSA-N 454.600 4.141 0 1 JIAF COc1cc(OC)cc(N(CCCN2CCCC2=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 139542953 YEGXHZZEFKJQGY-UHFFFAOYSA-N 486.576 4.198 0 1 JIAF COc1cccc(Cn2[nH]c(C(F)(F)C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1 140839823 GMLUFYKKSDCOBG-UHFFFAOYSA-N 456.367 4.207 0 1 JIAF CNC(=O)COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695336 ADEOGMSEYONGTO-ZEQRLZLVSA-N 490.581 4.038 0 1 JIAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)s2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720822 IFZWTCBTBLVFAW-SFTDATJTSA-N 457.962 4.398 0 1 JIAF O=C(c1c(F)cccc1-c1ncccn1)N1C[C@H]2C[C@H](Oc3ccc(Br)cn3)[C@H]1C2 261093781 DZJNFUJQJJPNEW-XWIAVFTESA-N 469.314 4.122 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1 299876852 GJCFTRSLTOPXHQ-RIKAJTTJSA-N 457.523 4.109 0 1 JIAF Cc1c(Br)ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c12 586945931 OKXOBPKQPBOWSE-UHFFFAOYSA-N 452.355 4.434 0 1 JIAF CC1=C(c2ccc3nc(C4CCN(S(=O)(=O)c5ccc(C(C)C)cc5)CC4)[nH]c3c2)NNC(=O)C1 586954637 GMDQGJGSSWJRJE-UHFFFAOYSA-N 493.633 4.010 0 1 JIAF CCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586988940 SYZHIRAHMBIABO-FQEVSTJZSA-N 472.541 4.249 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](O)c5ccccc5Cl)[nH]c4c3)cc2)CC1 587059553 SBGXHFVPLUKGQE-VWLOTQADSA-N 490.007 4.298 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C(F)(F)c3ccccn3)nc12 587090612 STABVHINQIOOMJ-UHFFFAOYSA-N 487.449 4.069 0 1 JIAF CN1CCN(c2ccc3[nH]c(-c4ccc(C(F)(F)F)nc4OCC(F)(F)F)nc3c2)CC1 587090900 BICWJEJTSRDFEM-UHFFFAOYSA-N 459.394 4.337 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(CNC(=O)c3cccc(C(F)(F)F)c3)nc2c1 587110800 CDCNSVSNVPTBDI-UHFFFAOYSA-N 470.245 4.451 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)[nH]c2c1 587201186 JFQIVAVAJWUPFE-UHFFFAOYSA-N 452.621 4.174 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1cc(C(=O)OCC)n(C)c1)(c1ccccc1C(=O)O)CC2=O 587471355 PZDQKUMODSXAKY-MHZLTWQESA-N 477.513 4.467 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587566356 IMLRFBNILBCPCF-UHFFFAOYSA-N 467.282 4.263 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587762125 DJSONIQPKDJPHR-YEJXKQKISA-N 474.330 4.231 0 1 JIAF COc1ccc([C@]2(/C=C3\NC(=O)CS3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587858801 UMTYORVAXGSLIJ-XUIDJMKLSA-N 463.372 4.079 0 1 JIAF COCOc1ccccc1[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962918234 HUQISMUQABPNJG-ABYGYWHVSA-N 498.535 4.453 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)c1ccnc(N)c1 962987690 MSISTQHCAKQYNI-AREMUKBSSA-N 479.964 4.256 0 1 JIAF O=C(NCCCO)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772589859 WIHRBMADIQSVNT-UHFFFAOYSA-N 493.926 4.091 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 2356632997 XDCOXHMIJKGFNL-FSNSZDIWSA-N 492.741 4.442 0 1 JIAF CCCCC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC 2356770974 MUFBDUDXUKRSRU-GDKQOWJMSA-N 493.689 4.373 0 1 JIAF CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(Cc2ccccc2)C1=O 199748230 WMDKFBQDKBYNFS-GEHWWWAJSA-N 496.648 4.362 0 3 JIAF CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@@H](CC(=O)NCc1cccc3ccccc13)C2 201482991 HXUDMTFNYNLSEA-DWACAAAGSA-N 460.574 4.476 0 3 JIAF O=C(O[C@@H]1CCC[C@H]1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 2002058 WOFBHAKTZOZODW-OYHNWAKOSA-N 492.480 4.006 0 1 JIAF O=C1Nc2ccc(Br)cc2[C@](O)(C(=O)NCc2cccs2)N1c1ccccc1 2457831 ZSUDAZRYFWWCQW-FQEVSTJZSA-N 458.337 4.024 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccco1)[C@@H](c1ccc(SC)cc1)N(C)C2=O 9936522 VEAUNCWBVOOUCW-XZOQPEGZSA-N 466.559 4.246 0 1 JIAF O=C([C@@H]1CC12CCN(Cc1cccc3cccnc13)CC2)N1CCN(Cc2cccs2)CC1 11815205 NMHKBXXOYRKBOP-DEOSSOPVSA-N 460.647 4.243 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1cc3ccccc3cc1C2 13762219 PEUJKQAYBIGLSJ-JHOUAYSJSA-N 493.603 4.074 0 1 JIAF O[C@@H](COc1ccc2cccnc2c1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22934080 HKYYWQRYCVLVFC-AREMUKBSSA-N 453.586 4.382 0 1 JIAF C[C@@H](NC(=O)Cc1ccc(O)cc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26572097 XGALXRFBTXSKQH-UZUQRXQVSA-N 463.555 4.062 0 1 JIAF CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(NCc4ccccn4)nc3c2)n1 27527226 MRALXPWPXWRVBO-VQHVLOKHSA-N 475.574 4.165 0 1 JIAF O=C(O)C[C@H]1OC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21 29128533 AVVMNAYVLDAZHD-JOCHJYFZSA-N 485.500 4.095 0 1 JIAF Cc1ccc(OCC2CCN(c3ncc(C(=O)NCCCN4CCCC4=O)cc3Cl)CC2)cc1 45168909 JWBGEGFZVPLHIV-UHFFFAOYSA-N 485.028 4.081 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2ccccc2)CC1 82133117 NWPSMGDCUTWDEW-UHFFFAOYSA-N 483.494 4.079 0 1 JIAF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82141516 LHZFKELSDSGWLO-OAQYLSRUSA-N 475.568 4.035 0 1 JIAF CC(=O)N(c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1)c1ccncn1 142633538 ONFHPNXVZZBDET-SFHVURJKSA-N 452.518 4.418 0 1 JIAF Cc1nnc([C@@]2([C@@H]3CCCO3)N[C@@H](c3nc(-c4ccc(F)c(C)n4)c[nH]3)Cc3c2[nH]c2ccccc32)o1 169702927 WOVWSFKNIFKOFZ-ZYVVXELTSA-N 499.550 4.402 0 1 JIAF O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC(=O)C(F)(F)F)cc1 200069237 FMAGQKHGFGPLLX-UHFFFAOYSA-N 459.453 4.227 0 1 JIAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCCC(=O)O)Cc2ccc3scnc3c2)c1 205004732 ZMTUGNHKXCBSOC-MHZLTWQESA-N 493.629 4.340 0 1 JIAF O=C(N[C@@H]1CN(Cc2ccccc2F)CC(F)(F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205008304 MBJUQBLACPYXNF-IBGZPJMESA-N 465.479 4.404 0 1 JIAF COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnco2)cc1F 205053835 JZHTYSFEKDXGAH-QHCPKHFHSA-N 495.486 4.015 0 1 JIAF C/C(N)=N/C(=N\S(=O)(=O)c1ccccc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 213652094 YBHCEYFNGPBHFI-JOCHJYFZSA-N 479.993 4.266 0 1 JIAF CC(=O)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(C)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1 219134596 KQMWFBJUYHOBDC-UHFFFAOYSA-N 474.540 4.365 0 1 JIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1Cn1c(-c3ncc(F)cn3)nnc12 226093829 OKEUHBTYCIUVSL-RISCZKNCSA-N 466.826 4.296 0 1 JIAF CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C=C2CO 253667118 KRKBJGWABZAQHV-JUXYZMSNSA-N 482.621 4.210 0 1 JIAF COc1cc2nc(C)n(-c3ccccc3Cn3cc(-c4cccc(C)c4)nn3)c(=O)c2cc1OC 299867703 YLASWOPUNJAATL-UHFFFAOYSA-N 467.529 4.327 0 1 JIAF COC(CNC(=O)c1[nH]c(C)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1C)OC 587105555 DBBCVHAMMLGLPX-UHFFFAOYSA-N 455.514 4.407 0 1 JIAF Cc1cc(Br)cc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c12 587121002 NBTNVHCVMOXYAA-UHFFFAOYSA-N 454.250 4.058 0 1 JIAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587704655 KMLOUCNJMDTIPF-KTGZFIFYSA-N 454.258 4.364 0 1 JIAF CCOC(=O)/C(=C/C=C\N(C)C)[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587707675 WENYCDBRSVCTPP-RDMCOROYSA-N 479.312 4.445 0 1 JIAF COc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587790597 IQEZTEBSFCIHST-VERVWZFWSA-N 459.315 4.449 0 1 JIAF CCOC(=O)COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587796559 UKQKQBQSGQIMJI-XUSGNXJCSA-N 452.320 4.162 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(O)cc1C(=O)c1ccc(O)cc12 587835825 YKHBNPDZVSGLET-RULNZOCKSA-N 454.295 4.370 0 1 JIAF CCn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 653785897 JWIANIYVTYOBMM-UHFFFAOYSA-N 481.484 4.147 0 1 JIAF CCOc1ccc2[nH]c(=O)c([C@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)cc2c1 963183110 SIWIVGBSQYAFHZ-VQIMIIECSA-N 466.843 4.287 0 1 JIAF C=CN1CCCC[C@H]([C@]2(C3CC3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)C1=O 963187670 SMMPSWVTKWMUKH-HLLQZAQXSA-N 456.892 4.335 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H]([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)COC1(C)C 963188288 WAZUTOIFPCTWMB-XJKCOSOUSA-N 478.895 4.371 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)C2(CCN(Cc3ncc(C(F)(F)F)cc3Cl)CC2)N1 963239090 ZRWNESOSUVRUIB-HXUWFJFHSA-N 490.913 4.392 0 1 JIAF O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cc(O)cc(I)c2)CC1 1857610515 WBJZULBYIDAJPL-UHFFFAOYSA-N 469.706 4.385 0 1 JIAF C[C@H]1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21 1857753345 DNURQZGRRIHXKJ-INIZCTEOSA-N 490.562 4.165 0 1 JIAF COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCOCC1)C2 95567903 VPBZJQNQWMFNTM-BTYSJIOQSA-N 490.600 4.055 0 3 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@@H]3C[C@@H](C(C(C)=O)C(C)=O)[C@H]2C(C)=O)C1 254025924 WWSXFPXFVRGNOL-VPDBNHICSA-N 472.622 4.365 0 3 JIAF COc1ccc(CCN2C(=S)N[C@H]3C[C@]2(C)Oc2c(OC)cc(Br)cc23)cc1OC 2963740 CMZBKWUFJCYLRS-AOMKIAJQSA-N 493.423 4.448 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4274884 VVLFOYFYPDDBSV-AQNXPRMDSA-N 482.394 4.387 0 1 JIAF COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CC(C)C)CCCO2)C(=O)O)cc1 13442259 WGSFNDOOBOZLMA-FNZWTVRRSA-N 455.551 4.078 0 1 JIAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1 13529013 YQLGIKXRTZJNLK-RUZDIDTESA-N 459.586 4.225 0 1 JIAF COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cccnc43)cc1)cn2C(=O)N(C)C 13776684 RXXKNMASFIESTP-UHFFFAOYSA-N 495.539 4.290 0 1 JIAF CCOC(=O)C1=C(C(=O)OCC)[C@@H]2c3ccccc3C=CN2C(C(=O)OCC)=C(SC)S1 17219322 KMJKZQNNWZIPJR-KRWDZBQOSA-N 475.588 4.236 0 1 JIAF CC(=O)c1sc(NC(=O)N[C@@H]2CCCO[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C 28975150 JJILEQNLSXCPPS-NNWRFLSQSA-N 488.629 4.417 0 1 JIAF CCOC(=O)n1c(-c2nn(-c3ccc(C)cc3)c(=O)n3c2nc2ccccc23)nc2ccccc21 40394754 OKGLICPIFMXWIB-UHFFFAOYSA-N 464.485 4.363 0 1 JIAF C[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CCC(C)(C)C)CC(=O)N1CCOCC1 40952482 GFEIJHATAPBSQT-MSOLQXFVSA-N 487.563 4.193 0 1 JIAF CN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 68247678 QVEWCURGCSBRER-UHFFFAOYSA-N 461.591 4.353 0 1 JIAF CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C4CC4)c3c2)c1Cl 73240745 ARKJYDQWCPNMLG-UHFFFAOYSA-N 465.938 4.278 0 1 JIAF Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)NCc2cccc(C(F)(F)F)c2)c1 82147071 BYCVLUYVQXNWPO-IBGZPJMESA-N 497.521 4.103 0 1 JIAF COc1cc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCN2CCCCC2)ccc1O 82185422 LNPQBNHABSGUER-UHFFFAOYSA-N 476.556 4.445 0 1 JIAF CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@@H](C(=O)OC)C(O)=C32)cc1OC 82230769 YAOSDEJVIOIVEI-JEWAVWJGSA-N 471.550 4.499 0 1 JIAF CO[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO 95899058 OEVRCWMHWGKQED-BSRJHKFKSA-N 465.997 4.477 0 1 JIAF COc1ccc2[nH]cc(C3CCN(CCN4C(=O)C[C@@H](c5c[nH]c6ccccc56)C4=O)CC3)c2c1 103134408 BXVCTXVNWWPOKV-QFIPXVFZSA-N 470.573 4.380 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCn1ncc3ccccc31)CC2 144240944 TZKCFDSLRHGDHE-UHFFFAOYSA-N 487.531 4.453 0 1 JIAF COc1cccc(CNC(=O)c2nc3scc(CSCc4ccccc4)c3c(=O)[nH]2)c1 149133078 PPCNPOBPAYKEDY-UHFFFAOYSA-N 451.573 4.357 0 1 JIAF C[C@H](O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706909 ZEKYDJPVMYFVGA-SFHVURJKSA-N 486.624 4.172 0 1 JIAF CS(=O)(=O)NC(=O)c1cc([C@H]2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216250935 NRDOWNDKJKHYCI-KLXDDXCJSA-N 457.514 4.233 0 1 JIAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 299880310 MBCNHJUBSGQBBQ-NKHOYCFXSA-N 461.942 4.373 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299887560 ZBIVGFCBYQILFP-JCXROGDPSA-N 464.603 4.250 0 1 JIAF CC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)n1ncc(C(=O)OCc3cccs3)c1[nH][n+]2=O 377836355 GZGFODOTTXFCJZ-UHFFFAOYSA-O 492.537 4.400 0 1 JIAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)[nH][n+](=O)c2c1 473182541 CYCOVBSTAPQMPH-UHFFFAOYSA-O 483.596 4.201 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1 587000348 ITTXJJUMDNZQHR-KRWDZBQOSA-N 490.427 4.128 0 1 JIAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5c(Cl)ncnc5[nH]4)(C3)C1)C2 587087040 GXUGZLSQAUUSND-APXORSLESA-N 465.772 4.408 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2c1 587175535 UFOLCMFBNCLJOB-SFHVURJKSA-N 479.537 4.235 0 1 JIAF CCOC(=O)c1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587577748 LMXARHZDYTUJGQ-ATIYNZHBSA-N 461.470 4.318 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC(=O)N2CCCCC2)cc1 587595070 OLDCHOPRYQJUKE-RPLLCQBOSA-N 459.498 4.486 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nc(O)c4cnn(C(C)(C)C)c4n3)c(=O)c3ccccc23)c(O)c1 587667728 RVKSGLIJPBQDKE-UHFFFAOYSA-N 499.575 4.205 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(N)=O)c3ccc(Br)cc23)N1 587684803 PNYHJCFTRYTKFP-WVDJIFEKSA-N 495.190 4.414 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2CN(C(=O)OCc3ccccc3)CCO2)N1 587765783 DJYNRNYLNOTPAT-NFHUAXAMSA-N 477.374 4.375 0 1 JIAF COc1cc(CC(=O)O)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587809924 VTXAWKIMBUYQIE-MQJDWESPSA-N 452.320 4.030 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccn(Cn2nc(C)cc2C)n1 587865515 AMNMIAGAZDFRTC-UHFFFAOYSA-N 458.444 4.172 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)n1cc(Br)c(C)n1 587866397 BRIXBEGRZTVEJM-SNVBAGLBSA-N 458.238 4.141 0 1 JIAF COc1ccc(Cl)c2c1CCN[C@@]21CCCc2c1ccn2S(=O)(=O)c1ccc(C)cc1 963271928 XRMOVDIMTOHQPT-XMMPIXPASA-N 456.995 4.421 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1 1772575937 HKSZRMJWOOFRJH-AWEZNQCLSA-N 476.430 4.252 0 1 JIAF C=CS(=O)(=O)N1CC[C@H](Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 1772578397 LOLMPJZQLMXJGF-GOSISDBHSA-N 475.574 4.268 0 1 JIAF COCCNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1 1772640972 LPIHDMXDUPXXEU-UHFFFAOYSA-N 473.960 4.288 0 1 JIAF CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C)c3)ccc21 1772641587 VRXYVMXFWNJKDG-UHFFFAOYSA-N 498.587 4.382 0 1 JIAF O=C(NCc1cccc2ccccc12)c1nn(CCO)c2c1CN(Cc1ccc(Cl)cc1)CC2 1857566288 GGOFNIHNFFXXOM-UHFFFAOYSA-N 474.992 4.170 0 1 JIAF Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc(O)c2sccc2n1 1857598056 UDDJWLCZUWXQDB-UHFFFAOYSA-N 458.547 4.392 0 1 JIAF CCO[C@]1(c2cc(OC)c(OC)c(OC)c2)c2c(cc(OC)c(OC)c2O)[C@H](O)[C@H](C)[C@H]1C 2356522276 BNOJRDCSTNIEHV-KFEOSDCOSA-N 462.539 4.035 0 1 JIAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)Nc2ccc3c(c2)OCO3)no1 61904088 PPVBCUTYHMDPCB-KRWDZBQOSA-N 479.537 4.054 0 3 JIAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1 773002 RZZZDFMFBKZRMQ-LADGPHEKSA-N 465.937 4.348 0 1 JIAF CCCCc1nn(CC(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1555164 SLLKEOIZGYGZBQ-UHFFFAOYSA-N 493.571 4.166 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCc2ccccc2N)cc1 4080068 KMPXNDSFDNONQD-AOYPEHQESA-N 459.546 4.474 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4155192 DAZCAQHSVYPCIU-RWUBSVTLSA-N 474.557 4.426 0 1 JIAF CC1=C2CC(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC(=O)O 13552165 NLNLACOJSWLNHE-LSJDVNSASA-N 472.534 4.202 0 1 JIAF in-vitro CCC[C@H](c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 13761716 ZCSGMVSDPDUOEO-LJQANCHMSA-N 485.606 4.471 0 1 JIAF COc1cc2nc(N(C)CCCCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC 27629204 HWFZBVSMEVGCOF-UHFFFAOYSA-N 469.586 4.371 0 1 JIAF COc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)Nc1ccc(F)cc1)C2 27712603 WISKHMRPXGTZNS-OAQYLSRUSA-N 450.466 4.457 0 1 JIAF O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 31035737 UQKUYLQAURTPEX-LBPRGKRZSA-N 499.330 4.201 0 1 JIAF CC[C@H](C)C[C@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c([C@@]3(O)CCC(=O)C[C@H]3O)cn(C)c2=O)CC[C@H]1C 38227991 CYNJYGDSSURTLH-GWVYRPGQSA-N 489.653 4.267 0 1 JIAF COc1ccc2c3c1O[C@H]1c4c(c5c(OC)ccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 40863339 FZTWBMOAEUKZIN-RYSHCBBCSA-N 498.623 4.304 0 1 JIAF CC(C)CCc1cc(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2ccccc12 43066724 ZXAXGRQAPQCXLS-UHFFFAOYSA-N 487.603 4.067 0 1 JIAF CCOc1c(CNCCCNc2nc3ccccc3[nH]2)cc(I)cc1OC 45168907 QCNIFSPMFMDJPY-UHFFFAOYSA-N 480.350 4.167 0 1 JIAF C[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N(C)C 45340277 JVKWLDWZLXQUEU-NYHFZMIOSA-N 490.000 4.339 0 1 JIAF CO[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95899053 OEVRCWMHWGKQED-IXFSTUDKSA-N 465.997 4.477 0 1 JIAF O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1cc(Br)ccn1 96273538 DSWQEAACFYNCFH-UHFFFAOYSA-N 467.275 4.341 0 1 JIAF CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc([C@@H](C)CNS(=O)(=O)C(C)C)cc2)cc1 98208908 HGLQSTHVRKGLQP-PMACEKPBSA-N 480.696 4.216 0 1 JIAF in-vitro C#Cc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3[nH]c(Nc4ncccn4)nc3c2)c1F 116258534 VLGZOZWAMMGCRN-MHZLTWQESA-N 476.471 4.071 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 116880744 MVNMMDGTQIXAJK-SZPZYZBQSA-N 485.632 4.066 0 1 JIAF CCN1CCN(C(=O)c2cn(C)c3cc(Nc4ncc(C(F)(F)F)c(NC)n4)c(Cl)cc23)CC1 169704587 QSGKISXSQGXOIV-UHFFFAOYSA-N 495.937 4.204 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)([C@H](O)c5ccccc5)C4)cc23)ccn1 200810403 KFWTYLMHHSBSTI-RMXYQJDTSA-N 456.546 4.070 0 1 JIAF CNCCOc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204172047 AQKPZURZTABIMB-UHFFFAOYSA-N 458.566 4.185 0 1 JIAF O=S(=O)(Nc1ncns1)c1ccc2c(N3CCO[C@H](c4ccccc4)C3)cccc2c1 206121204 PRMPMEPZCSZBOP-NRFANRHFSA-N 452.561 4.070 0 1 JIAF CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(C(N)=O)c(Nc4ccccn4)s3)C2)cc1 209438813 WRDRGRAPMZDXAP-GOSISDBHSA-N 478.622 4.077 0 1 JIAF CCO[C@]1(c2cc(OC)c(OC)c(OC)c2)c2c(cc(OC)c(OC)c2O)[C@@H](O)[C@H](C)[C@H]1C 238757837 BNOJRDCSTNIEHV-PFXKSGNZSA-N 462.539 4.035 0 1 JIAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CCC(=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O 299864787 MUWRTUOAFXGGOC-IIMGHFOXSA-N 479.617 4.068 0 1 JIAF O=C1N(Cc2ccccc2)c2ccccc2[C@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12 299868938 STJSMCNKVRNJSW-NDEPHWFRSA-N 488.507 4.216 0 1 JIAF CC[C@H]1OCCC[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586914585 WONYABOIIDYPDP-CRAIPNDOSA-N 472.528 4.158 0 1 JIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(Br)c(F)c2[nH]1 586946361 VPUDPAMJDUSYBR-UHFFFAOYSA-N 456.318 4.265 0 1 JIAF Cc1ccc(CCc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cc1N 587250497 KJQSLVOXQBVXIY-UHFFFAOYSA-N 482.632 4.238 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587607255 LSCDTCUKAAJKBL-DHLKQENFSA-N 467.543 4.300 0 1 JIAF C[C@@H](Cn1cc(Br)cn1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653881 NIYVRCSDRSJRCQ-LBPRGKRZSA-N 473.277 4.277 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)N(C)C)c(Cl)c2)N1 587700542 ZCCFHKUBLSXHIX-GIPWTMENSA-N 455.755 4.332 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(N)cc1C(=O)c1ccc(N)cc12 587742995 CBDXROHDCPIZFE-RULNZOCKSA-N 452.327 4.123 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587762964 VXQXYQOAYIYXFX-FMKFIRIRSA-N 461.375 4.013 0 1 JIAF CC[C@@]1(c2ccc(OCC(=O)O)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587792381 KRBIVZDNGKSENV-QKVFXAPYSA-N 452.320 4.248 0 1 JIAF CN1C(=O)c2c(nn(Cc3ccc([C@H]4CCCN4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 653707988 AADMNWCNQHDIIN-ZLNRFVROSA-N 481.604 4.282 0 1 JIAF Cn1c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 653714962 IYDPIUJNHMAJPB-UHFFFAOYSA-N 463.559 4.349 0 1 JIAF CC(C)(C)OC(=O)Cn1cnc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1 961792310 YEGMAAFDNJIJMF-HSZRJFAPSA-N 468.598 4.466 0 1 JIAF COc1cccc([C@@H]2NC(=O)N(C)C3=C2[C@]2(CC(C)(C)C3)NCCc3c(C(=O)O)cccc32)c1 963127958 YUNDVLNTUOPQIQ-WNCULLNHSA-N 461.562 4.205 0 1 JIAF C[C@H]1CC(Oc2n[nH]c3cc(NC(=O)N[C@@H](c4ccc(F)cc4)C(C)(C)O)ncc23)C[C@H](C)O1 1772642520 AXOONQTUUAMRMM-RXSFTSLZSA-N 471.533 4.066 0 1 JIAF CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(C)cc3)ccc21 1772642746 QWUBTONBEGISQN-UHFFFAOYSA-N 498.587 4.382 0 1 JIAF O=C(N[C@@H]1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1)C1CC1 1772647812 SEUKXVFEXFBTMC-QGZVFWFLSA-N 470.451 4.182 0 1 JIAF CC(C)(C)OC(=O)N1CCC(CC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CC1 1857580057 ONRDCUDOKQYBPA-DEOSSOPVSA-N 496.604 4.415 0 1 JIAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O 2356717857 XRHRBPSOJYHQQK-OOIZLYAVSA-N 472.578 4.071 0 1 JIAF CNc1nc2cnc(Nc3cc(OC)c(OC)c(OC)c3)cc2n1Cc1ccc(OC)c(OC)c1 82082908 NYFSFYQDERNZRW-UHFFFAOYSA-N 479.537 4.308 0 3 JIAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)c3ccc(F)cc3)N(C(=O)c3ccco3)C2)c1 785117 GOTFZFWCCXYKON-PDIWNELESA-N 466.509 4.105 0 1 JIAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 788867 FYEBEACYNWDNMW-LEWJYISDSA-N 488.462 4.295 0 1 JIAF O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)[C@H]1CCN(Cc2ccccc2)C1 13538652 HDONVKMMRZKRCC-HNNXBMFYSA-N 466.339 4.441 0 1 JIAF COc1cccc(C(=O)N[C@H](C)C(=O)S[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c1 26571314 VCEPEFMQRJAKNA-UZUQRXQVSA-N 463.555 4.436 0 1 JIAF C[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]1O[C@@](C)(c3ccc(F)cc3)O[C@]12C(=O)CO 40465775 QODLMMIYPYLOPJ-ZHOSYBOSSA-N 468.565 4.466 0 1 JIAF COc1cc(-c2nc(NCCC(C)C)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC 40846436 BFECPQYSONNCEZ-UHFFFAOYSA-N 494.592 4.436 0 1 JIAF CCOC(=O)C[C@@H]1C[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C 40891880 DNCXGWCKTFMSJI-ZWKOTPCHSA-N 465.554 4.184 0 1 JIAF CC(=O)c1cc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)cs1 43074887 FDAQWQWOSZFZOO-QGZVFWFLSA-N 460.555 4.174 0 1 JIAF CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 45321234 KZPLVUDQYHXKFQ-PXNSSMCTSA-N 462.619 4.405 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OC[C@@H]2CCCN2C)co1 82071795 VRIZUMUENWJZTC-URXFXBBRSA-N 493.629 4.319 0 1 JIAF CCCCN(C(=O)c1c(F)cccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1 95561802 WMZBDIPIONINBO-UHFFFAOYSA-N 486.544 4.447 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H]1CO 95877899 PYKGCKSOYKTFLK-NIJXNBFTSA-N 470.541 4.194 0 1 JIAF Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@@H]32)c1 95878417 UCPXYGLNWWLZSO-NIJXNBFTSA-N 452.551 4.339 0 1 JIAF CCOC(=O)c1c(-c2cc3cc(OC)ccc3oc2=O)nn(-c2cccc(C)c2)c1C(=O)OCC 96928599 JRAYPROYKLCRGN-UHFFFAOYSA-N 476.485 4.316 0 1 JIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3C[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@H]35 100780026 XDKZYFZYOVAAKJ-SGPMXXEBSA-N 496.644 4.043 0 1 JIAF endogenous,in-man CCCCN(C)C(=O)/C=C/c1ccccc1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC 103216112 RHLCYONVROIQCW-FOCLMDBBSA-N 468.594 4.319 0 1 JIAF CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3F)cc(Cl)c2NC1=O 103298345 DIMWLDWJVSLUAT-GOSISDBHSA-N 493.866 4.149 0 1 JIAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)C[C@H]3C[C@@H]32)c2ccccc21 144032008 VERSLSAMPJEQIQ-HQOQDVMHSA-N 487.438 4.100 0 1 JIAF Cc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1 146311617 MXCXNIGURPRICY-SFHVURJKSA-N 452.574 4.313 0 1 JIAF Cn1c(OC2CCN(c3ccc(-c4ccncc4)cc3)CC2)nc(-c2ccncc2F)cc1=O 146498638 SHJFBNCCNRLNDE-UHFFFAOYSA-N 457.509 4.091 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5c(C)nc6cnccc65)C4)cc23)ccn1 200830904 GOAVMIXRWWVVBJ-LYZGTLIUSA-N 495.587 4.090 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)CCOc1ccc(F)cc1 206894626 RLKKGFYKCGCELN-QFIPXVFZSA-N 490.940 4.342 0 1 JIAF Cc1cc(-c2cn(CCN(C)C)c(C3CCN(c4ncnc(N)c4OC(C)C)CC3)n2)ccc1F 219781709 GOPVGMUVSGFICI-UHFFFAOYSA-N 481.620 4.103 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(F)c2)[C@]12C(=O)Nc1ccc(F)cc12 221605338 VAOMZMHLXNKMHQ-HWBMXIPRSA-N 450.441 4.280 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)c(C)nc2[nH]1 586934608 CUXOLQVTEHUVKZ-HNNXBMFYSA-N 483.457 4.418 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3cnn4cccc(Br)c34)nc2c1 587006803 PILZMDCLWCGMEM-UHFFFAOYSA-N 450.090 4.189 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(OC)cc(OC)c4[nH]3)ccc2s1 587034857 ZTRFFVUYUOMJEI-UHFFFAOYSA-N 469.519 4.127 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2([C@@H]3COC[C@H]2CN(Cc2ccccc2)C3)[C@@H]1c1ccc(F)cc1 587337627 LYQCKVCHCWSALT-HZXNDUOTSA-N 459.517 4.407 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)N1C(=O)OC(C)(C)C 587518155 CEXJFGPYLCKZDE-JBIPLYDMSA-N 455.551 4.230 0 1 JIAF COC1CCC2(CC1)NC(=O)[C@@](O)(c1cc(C)ccc1C)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587528185 XUTODJQWPDYQOR-XGQSGXLISA-N 489.612 4.232 0 1 JIAF COc1cc(OC)c2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(C(=O)O)[nH]c2c1 587589680 PLAJYIOPTDZGGH-YKSBVNFPSA-N 461.426 4.292 0 1 JIAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)(F)Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587706393 PVSZFVZZHCOMOO-HUTHGQBESA-N 464.713 4.464 0 1 JIAF CCOC(=O)[C@@H]1CC[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@@H](C(=O)C(F)(F)F)C1 587710313 RTQFZCLTPMDBHB-OIRXKETESA-N 480.296 4.429 0 1 JIAF CCOC(=O)[C@@H]1CC[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@H](C(=O)C(F)(F)F)C1 587710319 RTQFZCLTPMDBHB-XWQJJJGRSA-N 480.296 4.429 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc2ccnn2C)N1 587755514 AOVKWXWYERVTLV-AFBRZQFHSA-N 481.410 4.281 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCN1CCN(c2ccccc2)CC1 587863651 PBGGRJCUHYABEI-UHFFFAOYSA-N 458.484 4.430 0 1 JIAF Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2[C@@H]2[C@H](O3)[C@H]2C(=O)O)cc1C 653829422 ZZQNKQNXZLAYBI-QZKWORHKSA-N 467.606 4.220 0 1 JIAF CCOC(=O)[C@@]1(c2c(OC)ccc3ccccc23)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962759452 BJKXRWFATUISGR-NTKDMRAZSA-N 457.448 4.301 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)NCCc2cc3cccc(OC)c3nc21 963051457 DOFOGOJTIZZJSY-DEOSSOPVSA-N 473.356 4.462 0 1 JIAF COC1=C(c2ccccc2OC)Oc2c(ccc(OC)c2OC)[C@]12NCCc1c(C)ccnc12 963065458 DTYXQAVUKQUWBH-HHHXNRCGSA-N 460.530 4.213 0 1 JIAF COC(=O)c1ccc(=O)n(C[C@]2(c3ccc(Cl)cc3)c3ccc(F)cc3C[C@H]3CCCN32)c1 963101181 JNZBRPZXIQTQNX-GJZUVCINSA-N 466.940 4.392 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)cc1OC)N(C(=O)c1ccccc1N)CC2 963158016 LZPBYJXIKGAXAN-AREMUKBSSA-N 478.545 4.100 0 1 JIAF COc1cc(C(=O)N2C[C@H](C)OC[C@@H]2CCO)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772585261 PLMHHBJXBHCBMU-DCPHZVHLSA-N 491.947 4.224 0 1 JIAF O=C1C[C@H](C(=O)Nc2cccc(Nc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)NC(=O)N1 1772602971 GHOWQSWYDQOAFX-JYLQPTBZSA-N 466.501 4.014 0 1 JIAF CN[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C)nc2)C1 1772645523 MKIQRAVALOTEIL-IBGZPJMESA-N 471.483 4.401 0 1 JIAF O=C(O)c1cnc(-c2ccc(OCc3ccc(Cl)cc3Cl)c(-n3ccnn3)c2)nc1O 1857587167 QOCGMLDLHUQODU-UHFFFAOYSA-N 458.261 4.014 0 1 JIAF Oc1ncnc2c(-n3cc(CCN4CCC(c5ccc(-c6ccncc6)cc5)CC4)cn3)nccc12 1857618352 QOMJHYUHYMCFHT-UHFFFAOYSA-N 477.572 4.400 0 1 JIAF Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1C 1857752544 DWRMOVCARXMPKU-UHFFFAOYSA-N 476.478 4.051 0 1 JIAF CNc1[nH]c(=Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc2c1C(C)(C)CN2C1CC(F)(F)C1 1857771155 LBOXWECSMBRWQZ-UHFFFAOYSA-N 469.540 4.082 0 1 JIAF C=CC=CCNC(=O)c1nc(CC(=O)c2nc(C=Cc3ccc(OC)c(O)c3)oc2C)oc1C 2356687421 PJVVMJIQCNHSKW-UHFFFAOYSA-N 463.490 4.061 0 1 JIAF CC1(C)O[C@@]23C[C@H]1C[C@H](OC(=O)c1ccoc1)[C@]2(C)[C@@H](OC(=O)c1ccoc1)CC[C@]3(C)O 2356711404 XTSYDGXYRUWSFF-NKFOGFSFSA-N 458.507 4.132 0 1 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)[C@H]1c1cccc(Br)c1 72139408 VTGZBRSDBJCZHI-SFHVURJKSA-N 470.772 4.338 0 3 JIAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@@H]3CO[C@@H](O)[C@H]23)OCO4)cc(OC)c1O 5855738 MHPBLSKQDOZLPM-RYCBLWKNSA-N 495.503 4.157 0 1 JIAF COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2SC)cc1 13534868 DMFNVYAGVDTFIU-XMMPIXPASA-N 469.651 4.125 0 1 JIAF CC(C)(Oc1ccccc1S(C)(=O)=O)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740477 KPGQJOKTAACSPX-GWLGBLMRSA-N 489.590 4.184 0 1 JIAF COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc(O)cc1)C(C)=O 29396399 AZOOLIZKQZIUBQ-XMMPIXPASA-N 485.584 4.201 0 1 JIAF CONC(=O)[C@]12CN(C(=O)Cc3ccccc3OC)C[C@H]1[C@@]1(c3ccccc3)CC[C@@H]2c2ccccc21 29481991 JPYDRCUDZCZXCQ-XSVIJKGOSA-N 496.607 4.237 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(=O)N(C)C 34800012 ZZBAYSXOXCZQAE-LJQANCHMSA-N 457.937 4.227 0 1 JIAF COCCCN(Cc1ccccc1-c1ccc(CN2CCNCC2)cc1)C(=O)COc1ccccc1 40874809 MECFZMJBLOFSRI-UHFFFAOYSA-N 487.644 4.203 0 1 JIAF CCOC(=O)N1CCC(C)(Sc2nc3cc(Cl)c(N4CCN(CC)CC4)cc3[nH]2)CC1 40877505 ZUPHLBSFYJTEQV-UHFFFAOYSA-N 466.051 4.461 0 1 JIAF COc1ccc(NC(=O)c2cn(C(=O)/C=C/C(=O)OC(C)(C)C)c3ccccc23)c(OC)c1 45299818 NGDFOFKZVUDICK-OUKQBFOZSA-N 450.491 4.449 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]341 58482362 MQZAVTQSNLATIC-UHTUKGRDSA-N 477.645 4.117 0 1 JIAF CN1CCC[C@H]1c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 66078614 LGHRRVYHXUIPQX-HDDQXRTFSA-N 484.018 4.003 0 1 JIAF O=C(c1ccccc1C(F)(F)F)N1CC2=C(C1)CN(c1ccc(OCc3ccccc3)nn1)C2 68198980 TZJDTWRLZBZOTG-UHFFFAOYSA-N 466.463 4.347 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(C)C 82070131 UTGUIHCHDHDZQD-QHCPKHFHSA-N 456.631 4.423 0 1 JIAF CCCN(CCCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2nc(N)sc2C1 95577236 HFGNKYGWNOCWPA-OAQYLSRUSA-N 494.709 4.014 0 1 JIAF Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1F 95580915 QYPGKOADPBRYPH-UHFFFAOYSA-N 483.909 4.463 0 1 JIAF CC(C)OC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95678768 JTQSYHMCCHKQKK-WZOHSFFVSA-N 468.594 4.188 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C)C[C@H]1C 95688544 JEYMQXVPUHGLIB-SAHWJRBASA-N 489.016 4.420 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(CCC(F)(F)F)CCCCN4[C@H]3CO)cc2)cc1 95875383 ZMAZWNHIUCVENS-DSNGMDLFSA-N 489.582 4.232 0 1 JIAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 95901859 GAKFIKLLFOVZGV-SNXCTZGFSA-N 497.567 4.303 0 1 JIAF COc1ccc(C2=NN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)C[C@H]2c2ccccc2)c(OC)c1 103211414 NXNWKTFITYRQQB-NRFANRHFSA-N 499.976 4.259 0 1 JIAF CC(C)c1cc(Nc2cc(N3CCOCC3)nc(NCc3cc(-c4ccc(F)cc4)no3)n2)[nH]n1 142123391 ZAJWJLJMMSWTBR-UHFFFAOYSA-N 478.532 4.310 0 1 JIAF C[C@@H]1CCC[C@H]1N(C[C@@](C)(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O 148513394 KYLZZESBCKZMBL-OFSQETHSSA-N 450.551 4.274 0 1 JIAF CC(C)CNC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 210638654 JCYVBRJGSVOMLK-UHFFFAOYSA-N 462.516 4.337 0 1 JIAF CN1CCN(C(=O)CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 219380824 BPAIUOBURWTLNQ-UHFFFAOYSA-N 496.970 4.179 0 1 JIAF CC(C)COC(=O)Nc1ccc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)c(F)c1 230561563 OSYRVJBGLOVUFO-UHFFFAOYSA-N 463.575 4.225 0 1 JIAF C[C@@]12CC[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@]3(C)[C@@H]1CC[C@H]1C(=CC[C@H]3[C@](C)(CO)[C@H](O)[C@H](O)C[C@]13C)C2 255270678 TZVLEDQIYMJVIV-FZVFFZNCSA-N 490.725 4.055 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C[C@@H]5CCc6occc6C5=O)[nH]c4c3)cc2)CC1 586909196 WITXFRKLXHUEOE-FQEVSTJZSA-N 497.599 4.143 0 1 JIAF CCOC(=O)Cc1ccc2nc(-c3cc(S(=O)(=O)N(CC)CC)ccc3N3CCCCC3)[nH]c2c1 586931205 YMSCXSQHZDQIDA-UHFFFAOYSA-N 498.649 4.356 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Cl)c(F)c(F)c4[nH]3)cccc12 586942188 STXRWWJHEZZTNY-UHFFFAOYSA-N 450.898 4.192 0 1 JIAF CC1=C(c2ccc3nc([C@@H](C)S/C=C4\NC(=O)c5c(sc(C)c5C)N4)[nH]c3c2)NNC(=O)C1 587032522 UGJVFQIJMIXPJU-LFMVTYOGSA-N 480.619 4.445 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1cccs1)([C@@H](C)N1CCN(C(=O)OCC)CC1)CC2=O 587494319 KYVCLFNOPWZFSB-NSYGIPOTSA-N 472.607 4.430 0 1 JIAF Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1 587526193 OQAUNBHYJGOQKC-IXFSTUDKSA-N 473.573 4.202 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)CN3C[C@H](C)O[C@H](C)C3)c(=O)c3ccccc23)c(O)c1 587667915 VFPAALRUMBJVSU-AQNXPRMDSA-N 492.620 4.001 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587765912 FBMDFAYGVQRHHB-LNZPYGSCSA-N 475.402 4.403 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3c(c2)CCC(=O)N3)N1 587800065 ZVFGOMUSNBFHHB-AMXDTQDGSA-N 461.331 4.116 0 1 JIAF O=C(Nc1ccc(N2CCC[C@H](C(=O)O)C2)cc1)c1cc(Br)c(Br)[nH]1 653836229 OIJHVOVKJXSWAD-JTQLQIEISA-N 471.149 4.093 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1c3ccnc-3[nH]c(I)c1F)N(C)[C@H](C)C2 962631212 JKZFZHIERPIRAV-MLCYQJTMSA-N 481.309 4.241 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1c(C)nn(CC(C)C)c1N(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636226 YQQRLGXQZOXMCW-GMAHTHKFSA-N 498.624 4.452 0 1 JIAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@]12c1cc(OC)c(OC)cc1C[C@@H](C)N2C 962642003 YCSIVNJBEQTZLO-MYYSRTQBSA-N 459.489 4.299 0 1 JIAF O=C(NCCCn1ccnc1)c1cc([C@@]2(C3CC3)c3cccc(F)c3CCN2[C@@H]2CCSC2)c[nH]1 962696922 AJJOZYRHNFRAAO-ZBLYBZFDSA-N 493.652 4.188 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(N1)c1ccccc1OC(=O)[C@@H]2[C@@H]1CCCc2ccccc21 962911328 ZOLFKHIOYIDQEZ-ASVRVEANSA-N 457.501 4.324 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C(=O)O)(c2ccc(O)cc2)N1C(=O)c1ccc(Cl)cc1 963007771 JXABMQHKEFIKNG-HFZDXXHNSA-N 490.899 4.007 0 1 JIAF COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NCCc3c(C(=O)O)cccc32)cc1OC 963133846 TVXGQZDFOUOTSS-SANMLTNESA-N 455.514 4.490 0 1 JIAF COc1cccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1OCCCN(C)C 963184132 QNUGAXDYSWXEDQ-JXFKEZNVSA-N 486.918 4.386 0 1 JIAF Cc1cccc2c1[C@](C)(CC(=O)Nc1cccnc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963832069 KJIPVWSJXDMKNH-CLOONOSVSA-N 453.539 4.271 0 1 JIAF CN[C@H](C)C(=O)Nc1cc(-c2cccc3cncc(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772580282 SOZXCUHRCMBRSI-OAHLLOKOSA-N 474.952 4.452 0 1 JIAF Cc1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1 1772627139 MCFARRRRVBXOSJ-JKSUJKDBSA-N 455.513 4.135 0 1 JIAF COc1ccc(N(C)c2nc(Cl)nc3c2ncn3Cc2cc(OC)c(OC)c(OC)c2)cc1 1857630576 NJEYOEJCLOHHNZ-UHFFFAOYSA-N 469.929 4.330 0 1 JIAF O=C(N[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CCOCC4)[nH]3)c(Cl)cn2)CC1)C1CC1 1857774591 DGELUECQJXKHPB-IYARVYRRSA-N 490.073 4.368 0 1 JIAF CC(=O)O[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]12C)[C@H]3OC(C)=O 2356753055 PHQKKMDLNZBZEJ-MUJRIABNSA-N 484.589 4.479 0 1 JIAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 760165 FIRJVFWGVVSBLK-RBBKRZOGSA-N 451.567 4.039 0 1 JIAF CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)C3CCCCC3)c2=O)cc1 25419347 UPHYPDCWVWESOL-NQIIRXRSSA-N 476.577 4.221 0 1 JIAF biogenic CC(=O)C1CCC(C(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 28003119 GYYWBOZTAUCCFO-YBFPRZSNSA-N 466.025 4.463 0 1 JIAF CCCN(CCC)C[C@H]1CCCCN1CCNC(=O)N1c2ccccc2NC(=O)c2cccnc21 34249121 ARUZUNLAMRLHGR-OAQYLSRUSA-N 478.641 4.472 0 1 JIAF COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)nc3)c2cc1OC 35998852 VNBTUVIGSBDLHI-UHFFFAOYSA-N 474.542 4.495 0 1 JIAF CC(C)(Oc1ccccc1S(C)(=O)=O)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242508 KPGQJOKTAACSPX-FYFQDWPSSA-N 489.590 4.184 0 1 JIAF COCCn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2ccccc21 45347382 GUBSCGDUBCUOJV-UHFFFAOYSA-N 453.896 4.072 0 1 JIAF CCCc1cc(C(=O)N[C@H](C)CN2CCN(c3ncccn3)CC2)cc(-c2ccc(F)cc2)c1 45357850 MFFYBKRVTCDKFD-HXUWFJFHSA-N 461.585 4.176 0 1 JIAF CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)[C@H]1CCc2c(O)cccc2C1 45374160 SWEZRIWMOXWKPT-QFIPXVFZSA-N 460.622 4.038 0 1 JIAF COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cc(C)on5)CC4)c3[nH]2)cc1 49034970 SEYBFHKBOFYLIF-UHFFFAOYSA-N 483.370 4.015 0 1 JIAF COc1cccc(Cc2nc3c(-c4ccc(Cl)cc4)n[nH]c3c(=O)n2NC(=O)c2ccccc2)c1 49054518 SGMMJKYFMDBYBK-UHFFFAOYSA-N 485.931 4.423 0 1 JIAF CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N2CC[C@@H]3COCC[C@@H]32)C1 71295415 PHDISVGKDQNAFO-NCAYHCJHSA-N 494.602 4.055 0 1 JIAF CCOc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2cccc(Cl)c2)cc1 82190901 UKHLKOQUBULLTP-UHFFFAOYSA-N 491.979 4.486 0 1 JIAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)CCN2 82204546 KXWJZMAMDGQNOT-UHFFFAOYSA-N 457.317 4.149 0 1 JIAF C[C@H](NC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl 84688790 OMMPZQKKITXHSS-ZDUSSCGKSA-N 490.366 4.499 0 1 JIAF CS(=O)(=O)N1CCC([C@@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 84714869 QCHZQEKTYADHMQ-VWNXMTODSA-N 475.618 4.158 0 1 JIAF O=C1N(Cc2ccccc2-n2cccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173123 UQYIQNCOOJDWHN-UHFFFAOYSA-N 452.562 4.225 0 1 JIAF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1 103188729 NPTZRWYQXBBHST-UHFFFAOYSA-N 466.849 4.348 0 1 JIAF CC1(C)C(=O)[C@H](C/C=C\CCCC(N)=O)[C@@H](/C=C/[C@H](O)Cc2cc3ccccc3s2)[C@@H]1O 114347561 CSTSKQGOLRXWSB-VNUAUOCDSA-N 455.620 4.165 0 1 JIAF N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3cscn3)ccc21 220242218 BUFOXSJYCUEBSN-UHFFFAOYSA-N 466.466 4.365 0 1 JIAF O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@@H](F)C1 225190435 JQZYLRJHGOQEMS-QWHCGFSZSA-N 483.594 4.403 0 1 JIAF COc1ccc2c(c1)CC[C@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4F)CC3)C[C@H]21 261175378 UTIVRFVHAVYEJU-AMZPDFMZSA-N 499.652 4.409 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(OC)cc2)[C@]12C(=O)Nc1ccc(F)cc12 299849901 WTYULITUDWJPSK-UMFSSWHCSA-N 462.477 4.149 0 1 JIAF Cn1ccc(=Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)cc4)cc3N)cc2)c2ccc(N)cc21 377848908 BABKVAZONLTZEY-UHFFFAOYSA-O 490.591 4.396 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cccc(O)c3[nH]2)CC1 586926097 MITFHUVJTITEME-UHFFFAOYSA-N 457.552 4.109 0 1 JIAF CSCC(C)(C)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 586968889 KIFOVQKVABFLMA-UHFFFAOYSA-N 462.558 4.175 0 1 JIAF COc1cc(OC)c2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(C(=O)O)[nH]c2c1 587589679 PLAJYIOPTDZGGH-RDPSFJRHSA-N 461.426 4.292 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cc(OC)cc(OC)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587769726 PISQNLDOCFSMGB-PBPZHQAMSA-N 489.385 4.375 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1-n1c2nc2ccccc2c1=O 587793153 QJPTXHPDSJMKNU-YEBMWUKDSA-N 462.322 4.427 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc12 587834978 USCARJNDZTZGKY-JUZXBQNTSA-N 498.304 4.068 0 1 JIAF COCCNc1nc(N2CCC(CN(C)[C@@H]3CCN(C)C3)CC2)c2c(-c3ccccc3)csc2n1 653754903 JSHOFIHAJOXVRN-JOCHJYFZSA-N 494.709 4.269 0 1 JIAF O=C(O)c1csc([C@H]2CC[C@H]3[C@H](C[C@@H](O)[C@@H]3COc3cccc(OC(F)(F)F)c3)O2)n1 653891102 DDQQHYOHHIIOQH-HSMRXVHUSA-N 459.442 4.036 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12CCC1(CCCC1)C[C@H]2N 963066338 OIOZWMMBRXHIPW-SXKDZKFMSA-N 497.636 4.432 0 1 JIAF O=c1nc(N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)sc2ccc(Cl)cc12 1772639394 QYQYZJLWGKLINU-UHFFFAOYSA-N 451.404 4.482 0 1 JIAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc(-c4ccccc4)cs3)CC2)N1 1857535476 UKLSCFWNVSOLHJ-HXUWFJFHSA-N 463.485 4.009 0 1 JIAF NC(=O)c1ccc(NC(=O)CSc2nc3cnc(Cl)nc3n2-c2cccc3ccccc23)cc1 1857611134 DXNRVRHDAFOLGW-UHFFFAOYSA-N 488.960 4.452 0 1 JIAF Cc1cccc(C2=NN(C(=O)c3ccccc3I)[C@](O)(C(F)(F)F)C2)c1 1857751141 JOYAQJUPLJALLZ-QGZVFWFLSA-N 474.220 4.101 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@@H]3[C@@H](CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(C)CC1CC1)C2 1911578491 GQXDZJIKCFXLFV-DYNFOHMMSA-N 462.590 4.350 0 1 JIAF COc1ccc([C@@H]2Oc3c(I)c(OC)cc(OC)c3C[C@H]2OC)cc1OC 2356283836 CNGZYBVXYGCWJB-MJGOQNOKSA-N 486.302 4.017 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356434138 GYXZBAQIPOBGIJ-DZYUNHDJSA-N 456.623 4.366 0 1 JIAF CC(=O)O[C@@H]1C=C(C)C[C@H](O)[C@@H]2[C@H](C(C)(C)OC(C)=O)CC[C@]2(C)C=C[C@H](C)[C@H]1OC(C)=O 2356734108 RRUVFTNSKBGGIY-BBWCHKKCSA-N 464.599 4.127 0 1 JIAF CN(Cc1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCCn1ccnc1)C1CCCCC1 3819924 KIRKAEODFOWBCH-UHFFFAOYSA-N 461.570 4.328 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@@H]1[C@H](C(C)=O)[C@@H](C(C)=O)[C@@H]1c1c(OC)ccc2ccc(=O)oc12 13378361 WZTQDHIHDRTWFQ-QMWXCIFZSA-N 488.492 4.208 0 1 JIAF endogenous,in-man CCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccc(S(C)(=O)=O)cc1 14970691 OJVARHYUTXXZJR-UHFFFAOYSA-N 498.612 4.339 0 1 JIAF COc1ccc(OC[C@H](O)CN2CCC(N(C(=O)c3ccccc3)c3ccccc3)CC2)cc1 26148249 HHYUHLAZLCUWCM-RUZDIDTESA-N 460.574 4.246 0 1 JIAF O=C(OCCO[N+](=O)[O-])c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 43059312 CBVNDYSLNJARPO-UHFFFAOYSA-N 457.442 4.135 0 1 JIAF CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccc(Cl)cc3)nc2C(F)(F)F)cc1 49069967 NJZJNSBOGYALCY-UHFFFAOYSA-N 480.874 4.103 0 1 JIAF O=C(NC1CC1)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F 71341722 CMRYHKUOCWIKMH-IIBYNOLFSA-N 458.965 4.483 0 1 JIAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3(C)C)c(Cl)c2)n1 72124313 RMIPMTVOGYHOAD-UHFFFAOYSA-N 465.945 4.076 0 1 JIAF CN(C)CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O 72173441 FDILSEFXWQLOGE-UUWRZZSWSA-N 496.032 4.349 0 1 JIAF Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OC[C@@H]3CCCN3C)co2)cc1 82071740 QYXUNKAVHBIHDL-UPVQGACJSA-N 493.629 4.319 0 1 JIAF COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82072561 ZXIMNRNMSYSSGH-OAQYLSRUSA-N 479.533 4.018 0 1 JIAF CCN(CC)CCCNc1nc(NCCc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2n1 82128155 AYYHZPVGFQEOLK-UHFFFAOYSA-N 497.640 4.463 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198371 WVQMCENUQCJTOL-HPTRERAVSA-N 458.643 4.133 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2ccc4c(c2)OCO4)[C@H](CO)N3)cc1 95878698 XZUSOFKMWDBHCV-ULNCZQIZSA-N 485.584 4.134 0 1 JIAF COc1cccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)c1 100098962 ZEYIIJOXVLFQAS-GPOLMCQNSA-N 470.573 4.036 0 1 JIAF COc1ccc(NC(NCc2ccc(C(C)(C)C)cc2)=C2C(=O)OC(C)(C)OC2=O)c(OC)c1 103217010 MWNXAFREYCIFBS-UHFFFAOYSA-N 468.550 4.251 0 1 JIAF COC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@@H]12 169334539 RHRBVFLWQJANMP-ITTUMRLJSA-N 479.529 4.011 0 1 JIAF O=C1C(=O)N(c2ccc(-c3ccon3)cc2)[C@H](C2CCCCC2)[C@H]1S(=O)(=O)c1ccccc1 169696344 BUKRPEXAGIAUJK-ISKFKSNPSA-N 464.543 4.049 0 1 JIAF CC(C)N1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1CC21CCC(OC(F)F)CC1 201263970 AQSJGWGIUVUFFB-GJWKQQKWSA-N 472.511 4.373 0 1 JIAF O=S(=O)(Nc1ncns1)c1ccc2c(N3CCO[C@@H](c4ccccc4)C3)cccc2c1 206121236 PRMPMEPZCSZBOP-OAQYLSRUSA-N 452.561 4.070 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccccc2F)[C@]12C(=O)Nc1ccc(F)cc12 221605767 YPGIJVQKJKYNOM-HWBMXIPRSA-N 450.441 4.280 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)cc(O)n2)CC1 299871883 ZJHQLCFLDXDEGP-KHCICDEESA-N 484.604 4.078 0 1 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 299877305 HAFNSQYPNBULPS-LNYUQPRGSA-N 494.632 4.040 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)c2)o1 586923372 JNFNJXNECQKPSG-UHFFFAOYSA-N 483.294 4.190 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(COc5ccc(F)cc5)[nH]c4c3)cc2)CC1 587170940 VFENXRZVCTYSAP-UHFFFAOYSA-N 487.579 4.323 0 1 JIAF COC(=O)C[C@]1(CCNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331661 BPMWDDXDGVRDKZ-OFVILXPXSA-N 473.497 4.107 0 1 JIAF C[C@@]1(c2ccc(N3CCNCC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337462 VNIWWUUEGGXSQD-RSXGOPAZSA-N 450.485 4.354 0 1 JIAF COC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348850 SKZUXZBNJNUYJG-OZXSUGGESA-N 461.445 4.449 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)c3ccccc23)c(O)c1 587666030 XUPWDDNCTOXJTJ-UHFFFAOYSA-N 472.501 4.394 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3nc(C)c(C)c3C)c(=O)c3ccccc23)c(O)c1 587667932 VRDPMRBJEKMENL-UHFFFAOYSA-N 459.550 4.077 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3c(c2)OCCCO3)N1 587835516 PGPAZUDPLZSUOS-DMZKTXOQSA-N 464.331 4.392 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587840619 LNQZWQSBLDTGIG-NSPYISDASA-N 475.811 4.338 0 1 JIAF COc1ccc([C@H](O)[C@H](C)c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cc1 587937837 QOCFCLFSYMYGDY-NPMXOYFQSA-N 467.547 4.218 0 1 JIAF Cc1nc2ccc(NC(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]3C(=O)NCCCCN3CCCC3)C43CC3)cc2s1 653764979 KKLAOANTDPXXKF-WNXIRNOKSA-N 478.662 4.364 0 1 JIAF CCOC(=O)[C@H](C)[C@H](C(C)=O)[C@@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961747786 HSTVUFLUBHEYBF-LNHOJHAFSA-N 458.599 4.458 0 1 JIAF COc1ccc(OC)c([C@]2(CC(=O)C(F)(F)F)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962636352 RYOKGKBXCBOMBM-LFVRLGFBSA-N 467.484 4.363 0 1 JIAF Cc1cccc([C@]2(c3ccc(CN4CCOCC4)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1C 962892976 HUJBYCYZPDYMCX-WNJJXGMVSA-N 474.576 4.166 0 1 JIAF CCOC(=O)[C@@]1(c2cc(C3OCCCO3)ccc2OC)N[C@@H](CC)Cc2c1[nH]c1ccccc21 962954977 RMLRTEPGHCAIAD-MYUZEXMDSA-N 464.562 4.343 0 1 JIAF O=C1Nc2ccccc2N/C1=C\[C@]1(c2cccs2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966254 LVHJPAIIOHHKAH-ATVQWPLBSA-N 487.915 4.470 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](c2cccn2[C@@H](Cc2ccccc2)C(=O)O)c2scnc2C[C@@H]1C(=O)O 963148024 OXIZIHMDWXSYDE-ZCNNSNEGSA-N 497.573 4.149 0 1 JIAF C=CN1CCCC[C@H]([C@]2(C3CC3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)C1=O 963187673 SMMPSWVTKWMUKH-XQAUZQBESA-N 456.892 4.335 0 1 JIAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC(F)F)c12 1772610854 AYDHWADJWGXESB-CYBMUJFWSA-N 495.527 4.329 0 1 JIAF N=c1nc(Nc2ccc(N3CCN([C@H]4C[C@H]5CC[C@H]4C5)CC3)cc2)[nH]n1-c1nccc2ccccc12 1772623924 GHJCUXDFXLKDLW-OWHZGTRUSA-N 480.620 4.282 0 1 JIAF C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc(N)c1Cl 1772652970 LXCNVUDAAJHHLA-UHFFFAOYSA-N 479.972 4.124 0 1 JIAF FC(F)(F)c1cc(N=c2nc(-c3cccc(C(F)(F)F)n3)nc(NOCC3CC3)[nH]2)ccn1 1857550120 WNPDVNWCMSLRTC-UHFFFAOYSA-N 471.365 4.285 0 1 JIAF COc1ccc(N=c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)c3sccc3[nH]2)cc1F 1857741905 RIVOWKKHDXIEFA-UHFFFAOYSA-N 469.494 4.261 0 1 JIAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)cc1 2356289113 PSCDWEKWKQIVAI-HWBMXIPRSA-N 468.550 4.033 0 1 JIAF C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@@H]4[C@@H]3C[C@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@]3(C)CO)[C@@H]12 2356398736 AWHOGTDJABIAEF-JOUBAHHJSA-N 460.655 4.253 0 1 JIAF COc1cccc(C=CC=CC=CC=CC=CC=CC(=O)NC[C@@H](C)C(=O)O)c1NC(C)=O 2356587944 DDPBZJFKHOQWLE-HXUWFJFHSA-N 450.535 4.285 0 1 JIAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NCc2ccc(F)c(F)c2)C[C@H]1O 2356679065 DWQFHNFCQHTURR-DHNNRRLOSA-N 493.476 4.131 0 1 JIAF CC(C)(O)[C@H](O)CC[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356724859 BJFBYBQLDPYWNJ-VIJFDAKKSA-N 492.741 4.420 0 1 JIAF COc1ccc(CNC(=O)c2ccc3nc(C)c(N(C)Cc4ccc(NC(C)=O)cc4)n3c2)cc1 61897034 ANEHZFHVFBJNHP-UHFFFAOYSA-N 471.561 4.176 0 3 JIAF CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(Cc2ccccc2)C1=O 199747590 RLBNPYSVEVFMBK-HWXBPFMRSA-N 484.637 4.218 0 3 JIAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)C1 768782 UCKDUWYVOXWWSV-GGPKGHCWSA-N 459.930 4.150 0 1 JIAF NS(=O)(=O)c1ccc(CCNc2nc3c(-c4cccc(F)c4)nnn3c3ccc(Cl)cc23)cc1 8603978 RSWZLBFMDBXIAQ-UHFFFAOYSA-N 496.955 4.039 0 1 JIAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccccc2)c1 26179120 FECZECXLNLXJBP-UHFFFAOYSA-N 457.979 4.469 0 1 JIAF COc1cccc(-c2nc3ccc(-c4cccc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)c1 36480192 LPENTUWRJDWCMV-UHFFFAOYSA-N 484.600 4.325 0 1 JIAF CC(C)(C)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1 49807661 BCOLACLNEZWNJQ-GOSISDBHSA-N 450.626 4.383 0 1 JIAF CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl 66058888 JUTMYSXKSLZJQM-UHFFFAOYSA-N 498.990 4.163 0 1 JIAF COc1cc2nc(NC[C@H]3CCCO3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82125622 WFCWMOQBKOYBKJ-OAQYLSRUSA-N 477.609 4.314 0 1 JIAF CC(=O)NCCn1c(-c2cccc(O)c2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189606 RRXDEBWHVKQNCB-UHFFFAOYSA-N 485.375 4.296 0 1 JIAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)C[C@H](Cc1ccccc1)N2 82205435 KHNYAGPHHZKBDB-NRFANRHFSA-N 478.618 4.066 0 1 JIAF Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1 95577856 XXFLXJPMJOKKNB-LVXARBLLSA-N 495.627 4.452 0 1 JIAF C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c1 96935133 ABBDPLGNQFFDFB-UHFFFAOYSA-N 452.902 4.110 0 1 JIAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cc(C(F)(F)F)c1 101162855 UHZCIPYCPVDQCJ-MRXNPFEDSA-N 475.467 4.324 0 1 JIAF COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]12C=C[C@@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2 101256458 ZRGVFUGLXNQEIK-ZWHGKXNZSA-N 456.586 4.122 0 1 JIAF O=C(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2c1OCC1(CCOCC1)CO2 116878968 KJEJDSUPYMGLSF-UHFFFAOYSA-N 490.286 4.222 0 1 JIAF CC[C@@H]1CC[C@@H](C)N(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)C1 138736252 SWJQCCKUNZCLBV-HSALFYBXSA-N 491.636 4.433 0 1 JIAF c1cc2nc(c1)CNc1ccccc1OCCOCCOCCOCCOc1ccccc1NC2 141906212 FMCHBXYHXOWFLR-UHFFFAOYSA-N 479.577 4.127 0 1 JIAF CC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]([C@@H]1C(C)(C)OC(C)=O)[C@H]1O[C@@H]2C/C(C)=C\CC[C@@]1(C)OC(C)=O 145478011 UOMBURBYNOYDKO-JHDCYVPFSA-N 462.583 4.288 0 1 JIAF Cc1nocc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC(C)C)c3)C2)cc1 169709395 VOHDVUVXNSVZHO-HTAPYJJXSA-N 450.539 4.314 0 1 JIAF CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(=O)/C=C/c1ccccc1)C(C)(C)O3 238736392 NHCPGNIHWLCSCD-APJLSUTCSA-N 484.589 4.479 0 1 JIAF CCNC(=O)Nc1nc2cc(-c3cc(C)n(Cc4ccccn4)c(=O)c3)cc([C@@H]3CCCO3)c2[nH]1 299840134 UPYCGNZBQJEZSJ-QFIPXVFZSA-N 472.549 4.136 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 299888075 ZVVFFYJLTRWMIG-JYAXFILTSA-N 498.664 4.261 0 1 JIAF COc1cc(OC)c2[nH]c(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)nc2c1 586956830 VIGPNJAOOFCTBH-UHFFFAOYSA-N 465.531 4.007 0 1 JIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4c(Br)cnc(Br)c4[nH]3)cc12 587036893 BESYKPRGUCHRDD-SSDOTTSWSA-N 498.204 4.231 0 1 JIAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cc2N1 587126588 LKBOWUWRWJYFCT-MADCSZMMSA-N 453.368 4.027 0 1 JIAF CCOC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587140205 ISUHUBWEWHDSOH-UHFFFAOYSA-N 457.458 4.486 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240332 STXBBDWWIDCJMF-PMCQGFSISA-N 455.534 4.443 0 1 JIAF COC(=O)c1ccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587333796 IFLJMYZLVAOXRR-BVAGGSTKSA-N 463.461 4.464 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(F)cnc(NC(=O)C(C)(C)C)c1I)O2 587387829 XKAMIWJSCOQKGZ-CQSZACIVSA-N 497.308 4.407 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCN(C(=O)OCc1ccccc1)C[C@@H]2F 587569032 JTNWAAZHONOKFB-MCEYFSPLSA-N 463.461 4.473 0 1 JIAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1SCC(=O)O 587610241 WZXRZHWAFPLLSG-ZJSXRUAMSA-N 452.484 4.455 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)CN3C[C@H](C)O[C@@H](C)C3)c(=O)c3ccccc23)c(O)c1 587667914 VFPAALRUMBJVSU-AABGKKOBSA-N 492.620 4.001 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Br)cc(F)cc12 587730465 ITGSRRQHTNKVSZ-GJEGPGMTSA-N 458.100 4.220 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(N)ccc(N)c12 587747630 QXIAKIGPIVJRHN-RULNZOCKSA-N 452.327 4.123 0 1 JIAF COc1ccc(/C=C/[C@@]2(C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807303 MSEALLREEFTSCX-QQUNLXAGSA-N 450.304 4.133 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(CO)cc12 587828094 RNRGAFRTJJKIMR-RZFZLAGVSA-N 452.323 4.451 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(CCc3cc(F)cc(Br)c32)N1 962621951 AOUXBZFGUQWLTD-UGSOOPFHSA-N 460.221 4.276 0 1 JIAF CCOC(=O)[C@@]1(c2cc(Cl)ccc2Cl)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979431 SHVMAGNAQDGXQF-LIRRHRJNSA-N 464.679 4.331 0 1 JIAF COc1ccc([C@@]2(c3c[nH]c(C(=O)N(C(C)C)C(C)C)c3)NCCc3nc4ccccn4c32)cc1 962980221 CBXBCEUHROGNCO-NDEPHWFRSA-N 471.605 4.368 0 1 JIAF COCCCN1C=C[C@]2(c3ccc(F)cc3C[C@H]3CCCN32)[C@H](Cc2ccc(F)cc2)C1=O 963101122 JJVXNHJVWMLWPE-HYZYYIOASA-N 452.545 4.432 0 1 JIAF CCOC(=O)[C@@H]1CC[C@]2(C[C@@H]1C)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N 963155348 GDSDRIGHIPUYAL-NTFQWFPTSA-N 466.578 4.179 0 1 JIAF CCCOc1ccc([C@]2(CCC(=O)OCC)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963234340 UPSCXEVWXMKLDW-SQHAQQRYSA-N 462.546 4.209 0 1 JIAF Cc1c(O)ccc2c1[C@@](C[C@H](C(=O)O)c1ccc(Cl)cc1)(c1ccccc1)N[C@H](C(=O)O)C2 963469829 KPLMHLNIGGVJMG-ISJBWFOZSA-N 465.933 4.455 0 1 JIAF O=C(c1ccnc(Nc2nc3cnc(-c4ccc(F)c(C(F)(F)F)c4)cc3[nH]2)c1)N1C[C@H]2C[C@H]1CN2 1857602740 PJYYLJVLQZJSDN-CABCVRRESA-N 497.456 4.108 0 1 JIAF O=S(=O)(c1ccccc1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 1857754759 FNAOUVOLIQPAKA-UHFFFAOYSA-N 457.417 4.300 0 1 JIAF CC(=O)O[C@@H]1CO[C@H](OC(C)(C)[C@@H]2C=C3[C@H](C)CCC[C@]3(C)CC2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 2356331834 RWCFHQDIIQBNEE-YBZQHVPNSA-N 480.598 4.096 0 1 JIAF COc1ccccc1N1CCN(C(=O)CC[C@]23CC[C@](C)(O)C[C@@H]2C(C)(C)C[C@H]3NC(C)C)CC1 2356812589 BKELCWZINHMKGN-RZCBTRPQSA-N 485.713 4.458 0 1 JIAF COc1cccc(OC)c1C(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12 9265393 LJGBXVHATOBKSD-UHFFFAOYSA-N 486.528 4.060 0 3 JIAF O=C(O)c1ccccc1OCCN1CCC(c2cn(CCC3OCCO3)c3ccccc23)CC1 594797 ZUAMSTWVTDGQIR-UHFFFAOYSA-N 464.562 4.361 0 1 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(C(C)C)cc1 4039436 MCRPDBVHESHLHB-RSXGOPAZSA-N 450.627 4.426 0 1 JIAF CC(C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Br)c2)C1=O 15955912 ZHJUCBFZQBCMTD-DENIHFKCSA-N 452.352 4.024 0 1 JIAF biogenic Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 26771724 JCZZIIDNGHHXFS-OAQYLSRUSA-N 459.498 4.081 0 1 JIAF biogenic NC(=O)c1nn(-c2ccncc2)c2c1CCc1ccc(NC(=O)c3cc(Cl)ncc3Cl)cc1-2 38943158 FOQOTXIZNKSWEO-UHFFFAOYSA-N 479.327 4.086 0 1 JIAF O=C1c2[nH]ncc2[C@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H]1c1cc(F)cc(F)c1 49036780 LFHYCKJJQVXMBN-OALUTQOASA-N 498.433 4.181 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OC[C@@H]3CCCN3C)cc2)cs1 82069921 CEIUKDAOJLEGHN-FQEVSTJZSA-N 479.602 4.390 0 1 JIAF CCC(=O)N1CC2(CCN(Cc3ccc(F)cc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95867445 DYOCSQDZHZTBKM-XMMPIXPASA-N 479.596 4.145 0 1 JIAF O=C(/C=C/CN1CCOCC1)N1CCOc2cc3ncnc(Nc4cccc(C(F)(F)F)c4)c3cc21 96938585 RQRWWCQOQLGWMF-GORDUTHDSA-N 499.493 4.006 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919842 TVNLAWCTCXPKQY-WJTADQNBSA-N 489.697 4.469 0 1 JIAF CC[C@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2)c1ccc(C)nc1 146058339 DGJPYCJCHMTOMQ-PKTZIBPZSA-N 460.578 4.484 0 1 JIAF C[C@@](O)(CN1CCCN(C2CCCC2)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 148503421 NJOVOEUMAXWVJS-XMMPIXPASA-N 477.577 4.019 0 1 JIAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)[C@H]2C2CCCCC2)cc1 169694860 MTFCHTQRYHVELT-PKTZIBPZSA-N 473.529 4.417 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@@H]1c1ccccc1OCCO 169695007 SKEXRBMITBEXBW-XZOQPEGZSA-N 461.514 4.206 0 1 JIAF Cn1c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 198737709 VMFHEFCVRVXZNB-UHFFFAOYSA-N 465.922 4.040 0 1 JIAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N(C)Cc3nccs3)[nH]c12 205654136 WIPNUXYOXAHGQW-UHFFFAOYSA-N 458.551 4.139 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)C[C@H]1OCCc2ccccc21 206925273 HVCCXEFLFXNTQO-QPPBQGQZSA-N 498.988 4.438 0 1 JIAF C[C@@H]1CN(Cc2ccc3c(-c4cnc(CF)s4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1 221617687 TWPMETSQTAHQLU-ADLMAVQZSA-N 468.476 4.078 0 1 JIAF C[C@H](CCO)CC[C@@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@H](O)[C@@]2(C)C(CO)=CCC[C@@H]21 238734160 KVDRBIDXUWTEJH-NYCRRLSRSA-N 458.639 4.293 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C4CCCC4)ncc3Cl)C2)cc1 261176641 VABSWOHCXBVRIR-HRAATJIYSA-N 458.006 4.364 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 299874172 AXTSTTYANLWPRZ-NGYIFUPDSA-N 452.913 4.291 0 1 JIAF COc1ccc2c(c1)[C@H](Cc1ccc(OC)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2 473099597 GSCPBXGILUOMRH-VWLOTQADSA-N 460.574 4.171 0 1 JIAF O=S(=O)(Cc1nc2c(Br)cnc(Cl)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950992 PRAWGZBGFLACDC-UHFFFAOYSA-N 484.807 4.306 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(OC)ncc5[nH]4)c3c2)cc1 586953054 MHTZLZHWGKGKLP-UHFFFAOYSA-N 491.529 4.087 0 1 JIAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5ccc(CCO)cc5[nH]4)(C3)C1)C2 587088897 UMKSPPGZTGBPEQ-DQCONPEVSA-N 473.404 4.499 0 1 JIAF O=S(=O)(Nc1ccsc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(F)cc1 587170179 LIUFYSUTRUXKGP-UHFFFAOYSA-N 472.567 4.064 0 1 JIAF COC(=O)[C@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342045 YKDWNHYZSVHZQC-KCPMXOJXSA-N 485.508 4.202 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1C 587549835 SBUYOGDSDOSFGD-CVDCTZTESA-N 457.429 4.263 0 1 JIAF CC(C)(C)OC(=O)NC[C@@]1(Cc2ccncc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573900 VDPIZBAKNOISAC-QFQXNSOFSA-N 462.502 4.255 0 1 JIAF CC[C@@]1(c2ccc(OCC(=O)O)c(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594077 KEIWRUUTGBZCBW-RDGATRHJSA-N 450.443 4.131 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cc(C)ccc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597804 RWKVASWZZSVMJV-YIXXDRMTSA-N 460.482 4.388 0 1 JIAF CC(C)(C)C(=O)N1CCOc2nc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc21 587598674 XWRVNOUESGQFCI-NZQKXSOJSA-N 460.486 4.262 0 1 JIAF CC(C)(C)OC(=O)N1CCC(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CC1 587660101 CCSXJEPNWBDJHO-UHFFFAOYSA-N 451.498 4.490 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)NCCOC)c(=O)c3ccccc23)c(O)c1 587661463 QZMMTWNTLWRKIB-UHFFFAOYSA-N 466.582 4.380 0 1 JIAF CCOc1ccc(-c2nn(C(=O)NCCc3ccccn3)c(=O)c3ccccc23)cc1OCC 587668482 CFZDVBNXVIFIKP-UHFFFAOYSA-N 458.518 4.056 0 1 JIAF COC(=O)[C@]1(c2cccc(Br)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587682113 UGPVDDUKRVPAOR-MLCYQJTMSA-N 457.137 4.302 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(C(=O)O)=C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587731063 JVGYIWBVPBADAX-IPQOISQHSA-N 477.305 4.433 0 1 JIAF CN(c1ccc(-c2csc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)cc1)S(C)(=O)=O 587923997 XJKZFAAGJKJLON-MRXNPFEDSA-N 451.614 4.320 0 1 JIAF COc1cccc(C(=O)[C@@]2(c3cccc(OC)c3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962625141 AXOVQCATUGSFDZ-LOYHVIPDSA-N 496.563 4.477 0 1 JIAF Cc1c([C@]2(C)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cnn1C 963015702 MBQDOQBYCANTIK-PXDATVDWSA-N 462.937 4.278 0 1 JIAF Cc1ccc(CC[C@]2(c3ccc(F)c(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963213849 ICJKTRCETTTWOM-WCYRKSIYSA-N 492.982 4.145 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12c1cccc(Br)c1CCN2C 963271510 UXEVZRSBSUTKKV-XUZZJYLKSA-N 457.412 4.218 0 1 JIAF COc1cc2c(cc1OC)[C@]1(C[C@H]3C[C@H]3C(=O)C1(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807988 NVRPIJGWKBEYON-UZRRDOIRSA-N 486.568 4.283 0 1 JIAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)cc3)cn2CCN2CCCC2)CC1 1772606934 HOKDRFCPZWCKRR-UHFFFAOYSA-N 463.605 4.104 0 1 JIAF CCCCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O 1857565538 CHYZDRWMMWPHTK-BHIFYINESA-N 463.621 4.434 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@@H](C(C(C)=O)C(C)=O)[C@H]2C(C)=O)C1 1857622124 WWSXFPXFVRGNOL-SWAPPKHHSA-N 472.622 4.365 0 1 JIAF COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)=O)CC4)cc3)c2C)cc(OC)c1OC 1911585452 OCAPISKJZHIUCN-UHFFFAOYSA-N 461.562 4.418 0 1 JIAF C[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O 13813657 BCMLGPXOVQWDBB-KZULUSFZSA-N 462.731 4.310 0 3 JIAF aggregator CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6ccccc56)CC4)cc23)CC1 13606633 YQYCCALLKWCCSO-UHFFFAOYSA-N 494.639 4.472 0 1 JIAF CC(=O)N1CCC[C@H](COc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)C1 13744305 NSVGIITTZNEHBU-NRFANRHFSA-N 491.588 4.085 0 1 JIAF CN1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 22940756 WJBHURQUCWQCQY-LADGPHEKSA-N 456.993 4.041 0 1 JIAF C[C@H]1CN(c2nsc3ccccc23)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O 27194592 CHQUPBFWSFLZTG-IBGZPJMESA-N 454.640 4.296 0 1 JIAF COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28825233 LJJVPBYNIWDSHL-LKSAEGLPSA-N 496.556 4.086 0 1 JIAF COc1cccc(Nc2cc(Nc3cccc(C(=O)N(C)CCc4ccccn4)c3)nc(N)n2)c1 39301499 PKLVOZGPEWWCTF-UHFFFAOYSA-N 469.549 4.264 0 1 JIAF CN1CCC(Oc2ccc3ncn(-c4cc(OCc5ccccc5)c(C(N)=O)s4)c3c2)CC1 66124022 GVKBBYXGXQFMBY-UHFFFAOYSA-N 462.575 4.238 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72109626 SFPJVJIEXHMQRQ-PKTZIBPZSA-N 465.509 4.133 0 1 JIAF CN(C)C(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C 73223855 MYBDOSJUZDXRBC-UHFFFAOYSA-N 471.561 4.381 0 1 JIAF CCCCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82068961 HLGBTTKBTKEHDP-QHCPKHFHSA-N 463.578 4.314 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 82210232 MRJBHBNPZJCBDB-GMAHTHKFSA-N 491.698 4.307 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O 95688344 DGGJSEMSEUAJQA-XHNVNVPESA-N 485.600 4.180 0 1 JIAF CCS(=O)(=O)[C@]12CC3C[C@@H](C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(F)cc1Cl)[C@H](C3)C2 101102573 BPIBIOIIJZPFME-HPRQNZHGSA-N 457.995 4.135 0 1 JIAF O=C(NCc1ccccc1)[C@@H]1[C@@H](c2ccc3ccccc3c2)N2CCC[C@H]2[C@@H]1COP(=O)(O)O 103232079 KYRFXCZAOWHNCK-OJJQZRKESA-N 480.501 4.017 0 1 JIAF CC(C)(C)C1CCC(CN2CCN(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1 103252550 YZJPTDRHMZEKRM-STEQJIOHSA-N 481.733 4.408 0 1 JIAF Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](O)[C@H](N)C3)ccc2F)c1F 140290583 JDXDVNMKQNFAFD-ATWPWFFJSA-N 470.495 4.323 0 1 JIAF CN(c1ccc(Br)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)cn2)c1 169311682 FIBQWMGAJDGZIR-UHFFFAOYSA-N 464.316 4.061 0 1 JIAF CSCC[C@H](NC(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1-c1ccco1)C(=O)O 169352683 KEELDIJEZVAJCK-XLIONFOSSA-N 483.542 4.102 0 1 JIAF O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3C[C@@H]32)CC1 169691840 DBWUIZGNBARRLJ-DCKDQLEYSA-N 481.596 4.223 0 1 JIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCO)C5)nc32)CC1 169700152 PRIMAMTZCAWUCI-IZAXUBKRSA-N 457.582 4.220 0 1 JIAF Cn1cc([C@@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)nc3c2)c2ccc(Cl)c(F)c2)cn1 205053882 KAVNWTJUHVNYDE-QFIPXVFZSA-N 490.930 4.152 0 1 JIAF CCCCCCC[C@H]1O[C@@H]1[C@@H](OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C 205638789 KMRWXBCFRLDGCG-ZGXWSNOMSA-N 468.635 4.340 0 1 JIAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncc(F)c21 207632610 IFTNRWPZYUEZNK-UHFFFAOYSA-N 480.927 4.363 0 1 JIAF C/C(=C/CC[C@](C)(O)[C@@H]1[C@@H]2CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@]2(C)C[C@H]1O)CO 255225562 LCDLXSRJFJBHFD-HOJLPFSVSA-N 492.741 4.444 0 1 JIAF O=C1C(=O)N(C[C@H](CO)NCCCCCCNc2ccnc3cc(Cl)ccc23)c2ccccc21 299826351 GYIHPZWNZMHFFF-LJQANCHMSA-N 480.996 4.041 0 1 JIAF COc1cc(C(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 299851996 LUVKHQIEJNWKPX-FQEVSTJZSA-N 460.486 4.433 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc(-c5sc(NS(C)(=O)=O)nc5C)[nH]c4c3)o2)cc1 586951667 UCHZLKOMRVEBQP-UHFFFAOYSA-N 482.547 4.092 0 1 JIAF CCOC(=O)c1ccc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2c1 586956844 WGRUPHJZESXSJB-UHFFFAOYSA-N 477.542 4.167 0 1 JIAF COc1ccc(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)c(OC)c1OC 586993256 WIVWMBNRLRILEO-UHFFFAOYSA-N 471.465 4.472 0 1 JIAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(S(N)(=O)=O)cc4[nH]3)c(Cl)cc12 587078475 SAJUDAHPMBKNSW-LLVKDONJSA-N 461.927 4.063 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc([C@@H](N)N=O)cc3[nH]2)CC1 587091840 PSVPBDYSMYVNKN-HNNXBMFYSA-N 457.453 4.092 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncc(Cl)c4[nH]2)cn3C2CC2)CC1 587172517 HOQYRCDOWIHJGX-UHFFFAOYSA-N 466.948 4.209 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2c1 587205589 SUNLCDINMWYYLO-SFHVURJKSA-N 452.621 4.123 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587231736 PPNQLZFIFRADMH-DLBZAZTESA-N 468.529 4.269 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2c(F)cccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329878 FRSGADQXZMRGJQ-PXDATVDWSA-N 470.399 4.196 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@H](NC(=O)C(F)(F)F)c1ccsc12 587551363 ZXCSNDXMUWDOOR-UYTHQXMGSA-N 461.417 4.434 0 1 JIAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587771929 UMQILTQYRYCENV-VNMLXUOPSA-N 485.394 4.280 0 1 JIAF C[C@@H]1CN(c2cccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)S(=O)(=O)C1 587843818 KKTMACOZRHXOHN-ZMOMAAQPSA-N 467.404 4.172 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccccc2)(c2ccc(CN3CCSCC3)cc2)N1 962894008 GQQFDJWDHSDYJK-RPLLCQBOSA-N 462.590 4.265 0 1 JIAF COc1ccc2c(c1OC)[C@](c1ccc(F)cc1)([C@H]1CCCNC1)N(C(=O)c1ccccc1N)CC2 963156217 OYKKNYWWTKBHSW-LGGPFLRQSA-N 489.591 4.367 0 1 JIAF CCOC(=O)[C@H]1c2ccccc2CCN1C[C@@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 1772631294 LDRAMEDEDJQKOG-QDPGVEIFSA-N 485.584 4.143 0 1 JIAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ccc21 1857551923 XGQMAQHQMRPRKK-UHFFFAOYSA-N 484.474 4.239 0 1 JIAF CC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)CC1 1857564225 TWBDMLJSOKQYCN-UHFFFAOYSA-N 485.366 4.233 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccccn5)C4)cc3n2)cc1Cl 1857578509 HXEWJNRDBUHQDP-SFHVURJKSA-N 463.969 4.435 0 1 JIAF O=C(N=c1[nH][nH]c2cc(-c3cccc(NS(=O)(=O)Cc4ccc(F)cc4)c3)ccc12)C1CC1 1857587296 KMVVQXBUHOYQKZ-UHFFFAOYSA-N 464.522 4.081 0 1 JIAF Oc1ncnc2c(-n3cc(CCN4CCC(c5ccc(-c6cccnc6)cc5)CC4)cn3)nccc12 1857603178 JRDMCDIQZVMPPB-UHFFFAOYSA-N 477.572 4.400 0 1 JIAF CCC(=O)Nc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857612316 NPLAOGINYNEHJU-VWLOTQADSA-N 459.590 4.135 0 1 JIAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(/c1ncc[nH]1)c1ccccc1Cl 1857634813 KNQDTKJYYWZFDJ-PDWGEAQMSA-N 484.943 4.438 0 1 JIAF COc1cc([C@@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(F)c1N 1857769579 IQHJYKGEIDRQLC-CQSZACIVSA-N 468.495 4.487 0 1 JIAF COC1=C(C(C)C)[C@@H]2CC=C(C)[C@@H]3O[C@](C)(OC)[C@@H]4C(=O)OC(=C(C)CC[C@]2(C)OC1=O)[C@H]34 2356395480 QENNRKFMCLCAJM-DHYYZDHCSA-N 460.567 4.429 0 1 JIAF Cc1cccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1 15952244 JHRQHLQSBFCUSQ-QHCPKHFHSA-N 482.540 4.055 0 3 JIAF COc1cccc(NC(=O)c2ccc3nc(C)c(N(C)Cc4ccc(NC(C)=O)cc4)n3c2)c1 61929097 YPWRHAXOZHCOFE-UHFFFAOYSA-N 457.534 4.498 0 3 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 4051162 ICUPWYLWDKROSQ-OBDYRVMHSA-N 453.542 4.182 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCN(CC)CC 4296797 IUDJZSBUQUZQGP-FYYLOGMGSA-N 461.965 4.428 0 1 JIAF CCCCCC(C)(C)[C@H](NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C 13582981 BTDQBTGSEHAOHZ-KDBUHVHTSA-N 467.695 4.226 0 1 JIAF OCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 13585894 XQWHFWPXLBMSBW-UHFFFAOYSA-N 492.791 4.017 0 1 JIAF C[C@H](C[C@@H]1C(=O)N(C)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 15148539 FAXNAEOPEXUENY-ZYUZMQFOSA-N 461.044 4.447 0 1 JIAF biogenic COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCCCN2CCC(O)CC2)cc(OC)c1 26488941 NRRVUVRKPIWJTG-UHFFFAOYSA-N 477.001 4.328 0 1 JIAF COc1ccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)cc1 27426075 KNNAGOQTQYHCEW-QHCPKHFHSA-N 466.559 4.272 0 1 JIAF CO[C@]1(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)CCCO1 28460003 YLWINFUXBVANOJ-OAQYLSRUSA-N 477.380 4.315 0 1 JIAF O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1 28870281 RNIOUTCALHJWTF-UHFFFAOYSA-N 471.548 4.099 0 1 JIAF CC(=O)N1N=C(C2=C(c3ccccc3)[C@H]3C=C(Br)C=C[C@@H]3NC2=O)C[C@H]1c1ccco1 34858186 PSUOXXJHBIEOEZ-BJLQDIEVSA-N 478.346 4.346 0 1 JIAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCNCCCCCCN 35033605 MYGFRZYTDALODH-SANMLTNESA-N 490.733 4.175 0 1 JIAF O=C(NCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 40891786 UBAPMEAKYVSHJT-RUZDIDTESA-N 455.558 4.409 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1 45367635 KCKBXDZTJJWHFS-UHFFFAOYSA-N 481.584 4.318 0 1 JIAF O=C(NCCCO)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 58591397 GLEFMTXRTZWMFI-UHFFFAOYSA-N 470.360 4.427 0 1 JIAF Cn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2Cl)cc2cnnc(-c3ccc(F)cc3F)c21 64416783 SWJTXOSGCSCEGV-UHFFFAOYSA-N 466.875 4.486 0 1 JIAF COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1 72180207 UTMWQGYUOMAOTA-UHFFFAOYSA-N 460.509 4.319 0 1 JIAF C[C@@H]1C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O 96177780 PJZAQJHQXMSDGY-CJRHXUHUSA-N 455.480 4.188 0 1 JIAF CC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@@H](O)[C@@H](C)C/C=C/Cc2ccc(F)c(O)c2C(=O)O1 101706717 UZYHYMLJNHZVAQ-DGNSGBGASA-N 457.542 4.489 0 1 JIAF COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cccs1)C(=O)N3)CC2 103242124 CXVKYEFDPZSRCC-BKUYFWCQSA-N 475.570 4.255 0 1 JIAF CCCN(CC)C(=O)c1cn(C)nc1OCc1cc(Br)cc(Br)c1 103289027 MZQFKCCSPWDXEO-UHFFFAOYSA-N 459.182 4.396 0 1 JIAF CC(=O)N1CCN([C@H]2CC[C@H](NC(=O)c3cc4c(C)nn(C5CCCCC5)c4s3)CC2)CC1 114709633 IIQKIOJMNWFFBL-BGYRXZFFSA-N 471.671 4.117 0 1 JIAF Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(C)c(S(C)(=O)=O)c1 118855552 SNOKTRLAIMDZAK-DENIHFKCSA-N 455.624 4.022 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1OCCc3ccccc31)CC2 144050727 AVUWMHAUVVNMHY-MHZLTWQESA-N 475.516 4.327 0 1 JIAF Cc1ccc(-n2nc([C@@H]3CCCN(Cc4cscn4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145876678 DKOLOVKBKDMIKK-LJQANCHMSA-N 498.616 4.312 0 1 JIAF CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12 169347351 JCWKMXKBFBTZOR-AREMUKBSSA-N 487.441 4.364 0 1 JIAF CC[C@H](C)C[C@H](C)/C=C(\C)[C@@H]1O[C@@H](c2c(O)c([C@]3(O)CCC(=O)C[C@@H]3O)cn(C)c2=O)CC[C@@H]1C 169355076 CYNJYGDSSURTLH-NWXHTPFASA-N 489.653 4.267 0 1 JIAF CNC(=O)COc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695338 ADEOGMSEYONGTO-RPWUZVMVSA-N 490.581 4.038 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 169709698 XJTRLPAMTNOBAG-QFBILLFUSA-N 477.531 4.056 0 1 JIAF O=C(c1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1)N1CC(OCc2ccccc2)C1 200253821 CGFUSIMWVKOVBU-UHFFFAOYSA-N 473.554 4.077 0 1 JIAF COC1CCN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)CC1 204974680 UJHKEEXPTFPJNG-UHFFFAOYSA-N 471.590 4.444 0 1 JIAF CN1CCC(Nc2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)CC1 205017724 ZBAAKUHERHHMAH-UHFFFAOYSA-N 470.606 4.335 0 1 JIAF CC(C)[C@@]12C[C@H](OC(=O)CO)[C@@](C)(O1)[C@H]1CC[C@H](C)[C@@H]1[C@H]2OC(=O)/C(Cl)=C\c1ccccc1 238740227 CEKHKHUEAISXDF-LTFUAHMRSA-N 476.997 4.332 0 1 JIAF CC(=O)O[C@H]1CO[C@H](Oc2c(O)c(C)cc3c2[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O 238777903 PMGVYJKVBYDRRO-XUJBPVDHSA-N 476.610 4.453 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](O)[C@@H](C)C[C@]4(OC(=O)/C=C\c4ccccc4)C(=O)[C@@]23C)C1(C)C 255260492 QCKPTJDZJCTEOL-BNJBWGGCSA-N 496.644 4.036 0 1 JIAF CN(CCCCCCCCNCCCCCCCCNC(=N)N)C(=N)NCc1ccccc1 299828799 HHOIKMKXOZWQKK-UHFFFAOYSA-N 459.727 4.397 0 1 JIAF COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3ccc4c(c3)OCO4)nn2)c1CC=C(C)C 299829718 ROEHHPOEHBCXEP-WDZFZDKYSA-N 463.490 4.190 0 1 JIAF N[C@@H](CC(=O)N1[C@H](COC(=O)C2CCCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F 299829763 HZKRKRMDFDMUHJ-FAODYONGSA-N 466.544 4.257 0 1 JIAF CCCCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)n1cc(Br)c(O)nc1=O 299864512 ROQIFTIKDQGGSG-OAHLLOKOSA-N 467.360 4.139 0 1 JIAF Nc1ccc(-c2ccc3nc(CCNS(=O)(=O)c4c(Cl)cccc4Cl)[nH]c3c2)cc1N 586942207 BWFJFLVQNREGGG-UHFFFAOYSA-N 476.389 4.222 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc5c(c4)NC(=O)CS5)[nH]c3c2)cc1 587044557 YPXPKUUVARBCHE-UHFFFAOYSA-N 466.544 4.084 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(F)c(F)c(F)c(F)c5[nH]4)nc3n2)cn1 587127754 ABSABIWRBGAKRP-UHFFFAOYSA-N 480.376 4.163 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346020 QXTUBOZTHZFHQJ-KAHZROCGSA-N 499.535 4.449 0 1 JIAF CCc1c(C(=O)NCc2cc(Cl)ccc2C)[nH]c(C)c1-c1ccc2c(O)nc(O)nc2n1 587369266 XQHADVCNCCQVRQ-UHFFFAOYSA-N 451.914 4.194 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 587617908 RDCCFDKGCZSHBG-RNCAPKPVSA-N 498.443 4.226 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587700820 MJPQOUPSEQREBD-YBTHPKLGSA-N 454.723 4.417 0 1 JIAF CCOC(=O)/C(=C/C=C\N(C)C)[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587708548 YVLBUQPAYYDHRJ-QGDQVFELSA-N 479.312 4.445 0 1 JIAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cc(C(=O)O)cn1 587759361 KLOLUEPCCVOPLI-XUSGNXJCSA-N 474.330 4.163 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587840621 LNQZWQSBLDTGIG-WYRIXSBYSA-N 475.811 4.338 0 1 JIAF CCN(c1ccc(-c2csc([C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)cc1)S(C)(=O)=O 587923529 VCFMABDSWUAALD-MRXNPFEDSA-N 451.614 4.320 0 1 JIAF COc1ccc(CNC(=O)c2c(O)c3cc(-c4cccs4)ccc3n(CCCCO)c2=O)cc1 653726401 SORPVYIQXKCLFK-UHFFFAOYSA-N 478.570 4.147 0 1 JIAF COc1ccc2c(c1OC)[C@@](CCC(=O)O)(c1cccc(I)c1)N(C)[C@H](C)C2 962640261 ZHJHBIJBDQTMOD-JLCFBVMHSA-N 495.357 4.293 0 1 JIAF O=C(C[C@@]1(C(F)(F)Br)N[C@H](C(=O)O)Cc2c1cnc1ccccc21)c1ccccc1 963238025 VHDQHLXAMJBJLD-GHTZIAJQSA-N 475.289 4.290 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN2C[C@@H](F)C[C@H]2C1 1772603570 WVGGOYFEVTXPEO-IRXDYDNUSA-N 460.431 4.309 0 1 JIAF CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2 1772607432 KDSKWYPIXDDXEG-UHFFFAOYSA-N 489.981 4.370 0 1 JIAF CN[C@@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2ncc3ccccc3n2)n1 1772643850 AUIVGJBMEPRHDB-KRWDZBQOSA-N 491.555 4.347 0 1 JIAF Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl 1857535861 IUFOKLVYFIFZOB-GFCCVEGCSA-N 483.373 4.143 0 1 JIAF CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 2356754790 XZEUVIHLCFNVAG-DAXBDJORSA-N 492.741 4.132 0 1 JIAF Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)C(C)C)cc4)CC3)CC2)c1N 13440379 VUJDEKSBOVBNCV-UHFFFAOYSA-N 497.705 4.319 0 1 JIAF CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1 13802612 LUHMTHZMSOUWSU-NDEPHWFRSA-N 472.637 4.059 0 1 JIAF CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccccc2Cl)cc1OC 26008999 WWDFCGVEPAQJBF-UHFFFAOYSA-N 468.381 4.091 0 1 JIAF CSCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 26496769 VGEUQJLFIRSAFP-RJVFZWINSA-N 499.044 4.056 0 1 JIAF CCN1CCN(CCN2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 26667662 SFPIUNVSVANBEJ-ZCYQVOJMSA-N 471.020 4.431 0 1 JIAF CCCc1cc(C(=O)OC(C)C)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28251256 QZKBNWCETXHKDJ-UHFFFAOYSA-N 457.534 4.261 0 1 JIAF C[C@H](C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1 28824895 HFJZRWCWCVNTKK-KOSHJBKYSA-N 455.558 4.175 0 1 JIAF COc1cc2c(cc1OCCCn1c(-c3ccco3)nc3ccccc31)NC(=O)[C@@H]1CCCN1C2=O 29052112 GHWYQUOUVKBKFV-NRFANRHFSA-N 486.528 4.331 0 1 JIAF CN1CCN(c2nc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3[nH]2)CC1 40575490 RHHYVOUXHADFMO-UHFFFAOYSA-N 476.993 4.396 0 1 JIAF Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCCN1CCOCC1 45286910 WJHYIBGGDIQNSZ-UHFFFAOYSA-N 469.973 4.486 0 1 JIAF CC(C)NC1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1 72179591 AMHUWKSEZZAQOK-UHFFFAOYSA-N 462.598 4.485 0 1 JIAF COc1cc2nc(NCCCCc3ccccc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82130485 IHTBLGPLHNZUID-FQEVSTJZSA-N 463.582 4.162 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NCc1ccccc1)CC(C)(C)O2 82171906 DSDANYKARUPBAQ-UPVQGACJSA-N 497.636 4.038 0 1 JIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@@H]34)cc2)c1 95874572 XQRLPPPQDJOZNQ-BFLUCZKCSA-N 482.671 4.337 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cc(F)ccc3F)cc2)c1 100101801 OCPRQLDZFFJTQD-LNWKWYTESA-N 476.527 4.305 0 1 JIAF Cc1nc2ccccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(Br)cc2s1 103246343 JOYIKHHZDVZVFD-UHFFFAOYSA-N 474.365 4.032 0 1 JIAF O=C(O)Cc1ccc(Nc2nc(-c3ccc4ccccc4c3)nc3c2S(=O)(=O)CCC3)cc1 103259191 KWVNFINHBUVENO-UHFFFAOYSA-N 459.527 4.387 0 1 JIAF CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 104579615 XMRVCYMXMKJWTP-RFDPFLLZSA-N 468.642 4.084 0 1 JIAF C[C@@H](Nc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1Br)C(C)(C)O 118598019 RYQTYXLOEDUZBQ-LUGWNYHVSA-N 454.394 4.122 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(=N)NO 169695432 IKDITXHTDMCRRN-XZOQPEGZSA-N 491.569 4.248 0 1 JIAF COc1cc(C[S@@](C)(=O)=NC#N)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 206899318 BDRPEEVXRRASAS-JGCGQSQUSA-N 459.478 4.261 0 1 JIAF CO[C@H]1CCCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1 225149695 PWWUPLFALZMWPY-ZFWWWQNUSA-N 495.630 4.080 0 1 JIAF CC(=O)NC1=NN(C(C)=O)[C@]2(C[C@H](c3ccccc3)N(C(C)=O)[C@@H](c3ccccc3)[C@H]2C)S1 299847400 HQXOHWFAKJJYIM-KHRGITBJSA-N 464.591 4.056 0 1 JIAF OC[C@H]1O[C@@H]2N=C(SCCCCCCCCCCCCCCCCF)O[C@@H]2[C@@H](O)[C@@H]1O 299857161 CROBGKVKJCOLFO-BDHVOXNPSA-N 463.656 4.344 0 1 JIAF C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)O[C@@H]1CC[C@H](O)[C@H]1CO)C(=O)OCC(C)(C)C 299858829 UMSKPAJFUFFNCM-YLXGYMEASA-N 479.510 4.043 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299886493 XHBZMRPTYIDMJI-SFLYRZDNSA-N 450.922 4.290 0 1 JIAF O=S(=O)(NCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)c1ccc2c(c1)OCCO2 586941855 OUZFTSZSAYEOOB-UHFFFAOYSA-N 478.555 4.089 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cccc(I)c4[nH]3)CC2)cc1 586955484 PKZYWWIXHJDHSU-UHFFFAOYSA-N 481.359 4.044 0 1 JIAF Ic1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1 586970422 ZUFYHQBRRBQJDO-UHFFFAOYSA-N 478.271 4.239 0 1 JIAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(Br)c(C)nc2[nH]1 586980054 ODIIECATTAVBGB-UHFFFAOYSA-N 455.106 4.191 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(I)cc2[nH]1 587184441 SYOFTUVUHDYGNO-LBPRGKRZSA-N 489.098 4.015 0 1 JIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Cl)c1OCC(=O)O 587541189 DPEHUKVELZRODS-SIKLNZKXSA-N 456.834 4.221 0 1 JIAF CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587543793 JMXALQOQWYQYEH-XXBNENTESA-N 466.287 4.378 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548293 PKIUHGWSPVBZFC-GBXCKJPGSA-N 452.846 4.035 0 1 JIAF CCOc1ccc(-c2nn(-c3nc(O)c4ccccc4n3)c(=O)c3ccccc23)cc1OCC 587668940 JCLYZJJRPNNAAW-UHFFFAOYSA-N 454.486 4.499 0 1 JIAF COc1cc(Br)c2c(c1)NC(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587678234 CBKXCWKDACXTAQ-NTCNTBNZSA-N 470.136 4.089 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc2c(C)cc(=O)oc2c1 587867569 KDIFTLBJSRWNHI-UHFFFAOYSA-N 459.380 4.107 0 1 JIAF CC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)[C@@H]3CC[C@@]12C 685935505 PLZPNDBFLGCZTJ-FMIAYOFASA-N 476.610 4.249 0 1 JIAF biogenic,in-vitro Cn1cc([C@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1C=O 962923991 UYRXKYVSHXIZOR-XCZPVHLTSA-N 486.499 4.365 0 1 JIAF COc1cccc(CN2C=C[C@@]3(NCCc4nc5ccccn5c43)[C@H](Cc3ccc(F)cc3)C2=O)c1 962988569 OZBBNEFSJLHNSJ-FUFSCUOVSA-N 482.559 4.238 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCOC[C@@H]2OCc2ccccc2)N1 963191168 YXKUAIVTJQATJY-FIKGOQFSSA-N 455.860 4.159 0 1 JIAF COC[C@]1(C2CCOCC2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963915489 NQBHJBPNVGWXIL-DEOSSOPVSA-N 471.989 4.097 0 1 JIAF O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)s1)c1ccccc1)N1CCOCC1 1772579264 IJZQGAXSDHZJQT-JTHBVZDNSA-N 476.602 4.257 0 1 JIAF O=[S@@](CCN1CCN(C[C@@H](O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1 1772588395 MACFTPBZAOCTFN-UXCMTWRGSA-N 498.639 4.024 0 1 JIAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3C[C@@H](C(=O)O)CC3=O)nc2)c1 1772612942 YZJOGOASUQWFFH-AWEZNQCLSA-N 457.412 4.047 0 1 JIAF O=C(c1ccnc(Nc2nc3cc(Nc4cccc(C(F)(F)F)c4)ncc3[nH]2)c1)N1CC[C@H](O)C1 1857600957 SJCXPCRYGRKCAR-INIZCTEOSA-N 483.454 4.066 0 1 JIAF CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)C[C@@H](N2C(=O)c4ccccc4C2=O)CC3)c1 1857654441 IHHDZONZHZYWGH-INIZCTEOSA-N 490.541 4.117 0 1 JIAF Cn1nccc1-c1nnc(N2CC3(CN(C(=O)c4ccc(F)cc4C(F)(F)F)C3)C2)c2ccccc12 1857752555 HWPTXEZKKGTIQC-UHFFFAOYSA-N 496.468 4.151 0 1 JIAF CC1=C[C@H](CNCCN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o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c1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356595239 YOTAAWFLTAJULQ-KAOXLYBCSA-N 463.544 4.233 0 1 JIAF Cc1cccc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(O)nc12 8582567 LRBIOTSODMGLHL-XUZZJYLKSA-N 476.581 4.255 0 3 JIAF Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1 61926861 RDXOEBLRTPPNHS-UHFFFAOYSA-N 478.401 4.205 0 3 JIAF COc1ccc(N2C(SCC(=O)NCc3ccco3)=NN/C2=C2\C=Nc3ccccc32)cc1 103866857 XYMHECUCXPPMKD-ATJXCDBQSA-N 459.531 4.103 0 3 JIAF CCCCSc1nc(=O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)n1-c1ccccc1 104153527 RRMISLLHMJSVTH-LJQANCHMSA-N 468.531 4.107 0 3 JIAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)[C@H]1c1ccc(C(F)(F)F)cc1 253837415 AUHCQTQCQAVEJN-IBGZPJMESA-N 472.460 4.025 0 3 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCc2ccccc2N)c1 771788 LISXAGPNOSXVMF-AHWVRZQESA-N 459.546 4.474 0 1 JIAF CC[C@@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1cc(Br)ccc1OC 775148 TUQAGWKJCVRYGT-CYBMUJFWSA-N 463.303 4.420 0 1 JIAF CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C(C)C)[C@H](C(=O)N[C@@H]4CCCC[C@@H]4C)[C@]34C=C[C@H]2O4)cc1 4127941 RCIHRZMMGGWMDF-YFKYSOGBSA-N 493.648 4.002 0 1 JIAF CC[C@H](Sc1nc2[nH]nc(C)c2c(=N)n1-c1ccc(Br)cc1)C(=O)N(CC)CC 8583962 VWOWCMDXVAOGRK-HNNXBMFYSA-N 477.432 4.038 0 1 JIAF O=C(CN1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(Br)cc2)cs1 14195032 CSCYUEWTEGZITK-UHFFFAOYSA-N 457.397 4.333 0 1 JIAF Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4ccc([S@](C)=O)cc4)nc3-c3ccc(F)cc3)ccc21 14958528 WBCCVKGEDUHOSP-MGBGTMOVSA-N 460.534 4.478 0 1 JIAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N23)cc1OC 15956362 MNRHCCKAGSSPIQ-AMGIVPHBSA-N 485.540 4.053 0 1 JIAF biogenic COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4F)CC(=O)N23)c1 16042919 ZBBGGEQFPBJEPM-NAKRPHOHSA-N 483.543 4.243 0 1 JIAF biogenic COCCOc1cc(C)c2c(c1C)C[C@@H]([C@@H](C)C(=O)N1CCN(c3ccccc3OC)CC1)CC2 25209169 OOUWFEVJZHULDX-GGAORHGYSA-N 480.649 4.427 0 1 JIAF biogenic O=C(O)C[C@@H](CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2 28385637 RPMQJDIFUVQKPJ-JOCHJYFZSA-N 493.604 4.378 0 1 JIAF O=S(=O)(NN1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)[C@H]1O)c1ccc(F)cc1 28569159 AJBGFRSCDDJDNR-CKNOQMABSA-N 465.380 4.019 0 1 JIAF O=C(O)[C@@H](CCN1Cc2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 34801841 XIADLDSNTKDSQZ-JOCHJYFZSA-N 469.946 4.280 0 1 JIAF Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@@H]3CCCC[C@@H]3NC(=N)N)c2c1 40872395 QMDMBZRAKLLSDM-MOPGFXCFSA-N 451.962 4.050 0 1 JIAF C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 40953051 IRMRRFYGYFNNAM-BWODNOAJSA-N 457.353 4.124 0 1 JIAF CCN(CC)CCNc1nc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1 45339759 IYYJPMNCFVVAGH-UHFFFAOYSA-N 498.079 4.341 0 1 JIAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccn2)no1 49020502 ZBEFUSRQZRYVKA-LAYTVVDLSA-N 473.554 4.455 0 1 JIAF Cc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2)C(C)C)cc1 66148040 LPXYXONGJPBSHG-UHFFFAOYSA-N 493.673 4.422 0 1 JIAF CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(Cl)c3Cl)c2)CC1 71295676 VZHQBJGRGJYOBZ-UHFFFAOYSA-N 452.407 4.323 0 1 JIAF COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1 84618396 QUEDIKQBESDHRT-FQEVSTJZSA-N 461.566 4.079 0 1 JIAF CCc1c[nH]c2ccc(C[C@@H]3CS(=O)(=O)C[C@H](NCc4cccc(C(C)(C)C)c4)[C@H]3O)cc12 84653615 OJIHHERXQFICND-NYMACZPPSA-N 468.663 4.134 0 1 JIAF COc1ccc(NC(=O)C2=CCN(C)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1 96935137 FQRCPINQKGXFLA-UHFFFAOYSA-N 489.967 4.397 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C\CCCC(=O)O)cc1 100757258 CLJNZEHDBPMUPX-BRRJWXJPSA-N 487.593 4.339 0 1 JIAF COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O 101257490 MBGQLXYZENQLOC-OAQYLSRUSA-N 473.529 4.149 0 1 JIAF CCc1ccc(Cc2ccc(Oc3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)cc2)cc1 103297371 WAKMHBIFKMXZJM-AREMUKBSSA-N 485.517 4.364 0 1 JIAF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(O)nc(O)c32)cc(Br)c1O 104036908 RULMXGXFCGDNRL-ZDUSSCGKSA-N 462.300 4.215 0 1 JIAF CC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2cc(F)cc(F)c2)C1=O 138215894 LEPJBHIEYZSBIL-UHFFFAOYSA-N 457.292 4.377 0 1 JIAF CC(=O)N(c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1)c1ccncn1 142633332 ONFHPNXVZZBDET-GOSISDBHSA-N 452.518 4.418 0 1 JIAF COc1ccc(Oc2nc3ccccc3nc2C(=O)Nc2ccc(C(=O)O)nc2)c(Cl)c1 143212195 OFCCNUDBMMUACR-UHFFFAOYSA-N 450.838 4.430 0 1 JIAF C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F 143764062 OAIPKLXKTJXJFI-PBHICJAKSA-N 490.457 4.220 0 1 JIAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169357283 JFNSTQOJRFLZLL-MVPXGEJYSA-N 487.566 4.051 0 1 JIAF CN1CCC(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)CC1 169697242 FIZAPBXYZQYEQQ-UHGJSFDGSA-N 455.643 4.002 0 1 JIAF Cc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1 206525385 IUEBJQDNHWSIHW-UHFFFAOYSA-N 494.378 4.390 0 1 JIAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc(F)c1Cl 207701519 CKDQRIJGYPDNED-AWEZNQCLSA-N 466.813 4.490 0 1 JIAF NC(=O)[C@H]1CCCN(c2nc(N3[C@H]4CC[C@H]3COC4)nc3scc(-c4ccccc4Cl)c23)C1 223010541 WXBDDEVFXGRCOL-JYJNAYRXSA-N 484.025 4.081 0 1 JIAF CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(O)c3cc(N4CCOCC4)c(Cl)cc3n2)c1 299832448 GOKFUUKMHXOMCU-UHFFFAOYSA-N 475.376 4.418 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586962085 UMIMTCBRADFNNX-XGRCMKMKSA-N 473.620 4.051 0 1 JIAF CCCCN(Cc1nc2c(O)nc(O)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587192910 JUBIBZDYUNSUHA-UHFFFAOYSA-N 459.506 4.315 0 1 JIAF Cn1cc(I)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587340249 URDVXDOEGHNVHO-FXAWDEMLSA-N 478.261 4.144 0 1 JIAF CS(=O)(=O)C[C@@]1(c2ccccc2C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545257 HADNHEUBGKVODW-KNQAVFIVSA-N 478.444 4.313 0 1 JIAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CSc1nnnn1C 587611075 FFCBNLPADLLQAD-BWKNWUBXSA-N 490.541 4.094 0 1 JIAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1N1C(=O)c2ccccc2N/C1=C\N1CCOCC1 587623812 QEMCLDJFFTUCKA-XDHOZWIPSA-N 493.365 4.319 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3cn4ccsc4n3)c(=O)c3ccccc23)c(O)c1 587668545 BHJYGBOEKLMUFP-UHFFFAOYSA-N 473.558 4.207 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@H](C)C(=O)N(C)C 587742451 RKJSLAZCBFRAAT-VVYDWRJNSA-N 479.390 4.466 0 1 JIAF O=C(O)Cc1c(CC(=O)O)c(O)n(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1O 587939463 ABBJEFUFNUNKLF-UHFFFAOYSA-N 463.484 4.410 0 1 JIAF COc1cc2c(cc1OC)CN(CCn1cc(COc3ccc(C(C)(C)C)cc3)nn1)CC2 653729296 CWWUBFOGCJITSK-UHFFFAOYSA-N 450.583 4.230 0 1 JIAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)c1ccccc1F 653849881 ILBNLHRNSBVYOE-UHFFFAOYSA-N 497.462 4.328 0 1 JIAF CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1 962920361 ANAXPDLHZJGMTH-XTEPFMGCSA-N 456.542 4.145 0 1 JIAF CSc1ccc([C@@]2([C@H]3CCC[C@@H](C(=O)O)C3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962930825 MOXQSDVSTCHRPM-DYRZZGSRSA-N 452.620 4.391 0 1 JIAF Nc1ccc2c(c1Cl)[C@@]1(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)c1ccccc1C2=O 962982985 XWQRDNHTSNSWCQ-MWTRTKDXSA-N 475.278 4.289 0 1 JIAF CCS(=O)(=O)c1ccc([C@@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(Cl)c1Cl 963035123 WIURCYDZVXALCK-QKVFXAPYSA-N 453.391 4.104 0 1 JIAF CC[C@]1(c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)NCCc2cc3cccc(OC)c3nc21 963049183 AWVUSNJSIPLEKI-AREMUKBSSA-N 465.550 4.414 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]34C[C@H]3CCCN(C3)C4)nc(Cl)nc21 963916004 QSXYPWDTCNXEJR-GYCJOSAFSA-N 452.990 4.140 0 1 JIAF CCN(CC)c1nc(=Nc2ccc3ncsc3c2)nc(OC(C(F)(F)F)C(F)(F)F)[nH]1 1772588168 UMBVKEUAYHSHHU-UHFFFAOYSA-N 466.411 4.365 0 1 JIAF CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1 1772592499 KZVDSZYFRUKCEQ-RMKNXTFCSA-N 478.560 4.223 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COc4ccccc4)C3)cc2c1 1857567645 JASMHPJLEJQTGX-JOCHJYFZSA-N 469.541 4.109 0 1 JIAF NC(=O)c1cnc2c(NC3CC3)cc(=Nc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)[nH]n12 1857649073 WBDSWBZUQSEKIW-UHFFFAOYSA-N 470.430 4.393 0 1 JIAF C=CC(=O)NC[C@@H]1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1 1857651882 OQTKPKMOPDOJNM-IBGZPJMESA-N 472.545 4.284 0 1 JIAF COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1nc2ccccc2c(=O)n1-c1ccccc1 1857769690 HZDJBBOPSCCLIU-HYARGMPZSA-N 485.521 4.297 0 1 JIAF COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CCC4)[nH]3)c(Cl)cn2)CC1 1857773316 PIHVGHILZPTIPZ-QAQDUYKDSA-N 450.052 4.452 0 1 JIAF C/C(I)=C1/Cn2c(c(I)c3ccccc32)C(=O)O1 1911572925 GHOJLKIZFVQIPB-JXMROGBWSA-N 465.028 4.083 0 1 JIAF COc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 2356381575 RIJAGWIAQQKBAO-UOKFIYJESA-N 454.475 4.109 0 1 JIAF COC(=O)CC=C[C@@H]1[C@@H]2OC(=O)c3c(O)cc(C)c4c(OC)cc(c2c34)O[C@@]12CC[C@@H](C)O2 2356817570 DMIJIWGQFZTQOT-BHYNBBFBSA-N 454.475 4.097 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1 6577745 AUGUBBXUTRDLNA-IBGZPJMESA-N 489.016 4.253 0 3 JIAF CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccccc1 199365150 NAXBUWVWETZSLY-JOCHJYFZSA-N 463.578 4.011 0 3 JIAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 773910 UPFQVAMRCBZPIC-OALUTQOASA-N 482.533 4.076 0 1 JIAF COc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 1748834 VSMHUFDFAZNOMF-LEWJYISDSA-N 492.509 4.071 0 1 JIAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)C1CCCCC1 13582984 AXRDAMYRXLDSEK-PSRNMDMQSA-N 479.706 4.226 0 1 JIAF COc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1 13589449 DOHYKDWALRWYOK-UHFFFAOYSA-N 465.619 4.293 0 1 JIAF CCOC(=O)[C@](C)(CCCCn1cnc2c1NC=NC[C@H]2O)Cc1cccc(Br)c1 13807363 BTUQTKOHXNERTJ-XMSQKQJNSA-N 477.403 4.115 0 1 JIAF COc1cccc(/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)NC[C@@H](C)C(=O)O)c1NC(C)=O 14654264 DDPBZJFKHOQWLE-MTHOHEPCSA-N 450.535 4.285 0 1 JIAF CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)C(F)(F)F)cc2)cc1OC 28359203 SVRSSRAQBPPPNR-UHFFFAOYSA-N 480.487 4.156 0 1 JIAF CN(C)CCCNc1cc(-c2cccc(CNCCCN3CCOCC3)c2)nc2ccccc12 28641820 WIWQYESWDNUPHZ-UHFFFAOYSA-N 461.654 4.077 0 1 JIAF Nc1nccc2[nH]c(-c3cccc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc12 34804721 DNGUAOFFZUMTKG-SANMLTNESA-N 478.552 4.405 0 1 JIAF O=C(O)Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 36127085 ZFCPBNYYKRBXCC-UHFFFAOYSA-N 473.508 4.490 0 1 JIAF COc1cccc([C@@]2(O)c3ccc(C(=O)N4CCN(C)CC4)cc3Oc3ccc(Cl)cc32)c1 45366510 ZBOBWHULFVRLLV-AREMUKBSSA-N 464.949 4.126 0 1 JIAF COc1ccnc(C[S@](=O)c2nc3cc(NC(=O)C4CC4)c(Oc4ccccc4)cc3[nH]2)c1OC 72173411 PUNJANIVVDDUPJ-PGUFJCEWSA-N 492.557 4.424 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 82196556 QQSCYISAOSILJO-CWTKEZOYSA-N 490.644 4.429 0 1 JIAF O=C(NC[C@@H]1CC[C@@H](O)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12 84653671 HLZFNXPRACQSDC-XZOQPEGZSA-N 465.553 4.297 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@H](N1CCC1)CC2 88261183 WUVOFOHULVJFGW-CLJLJLNGSA-N 489.081 4.395 0 1 JIAF COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC=O)[C@@]21O 95575765 SIUHRIREEOGTCY-JWWGNVLFSA-N 483.923 4.274 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95690172 PEHKQIRDOAVSKY-WOVHNISZSA-N 481.637 4.431 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CN(Cc2cccc(F)c2)C1 95796079 DWKAXGRVRRNWGK-XMMPIXPASA-N 477.580 4.135 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95873701 RAWZOMADNBLKCK-CYXNTTPDSA-N 478.543 4.483 0 1 JIAF O=C(O)C[C@H](NC(=O)c1cc(O)n(-c2ccc(F)cc2F)n1)c1cccc(Cl)c1Cl 101564373 JKECXGITQCQZLP-ZDUSSCGKSA-N 456.232 4.109 0 1 JIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)N1CCCCC1 103217291 RNBYLVNOURZHQB-CCEZHUSRSA-N 466.578 4.073 0 1 JIAF O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC1 144598652 CDTBRAGUFMYFOW-UHFFFAOYSA-N 452.820 4.093 0 1 JIAF CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc3ccccc3c2)C1 169341611 UDBRYJYIKFIVHY-OFNKIYASSA-N 465.594 4.094 0 1 JIAF NC(=O)n1cc(NC(=O)N2CC[C@H]3C[C@@]32C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 205054355 UYMHXYBXRUVRTG-XMHCIUCPSA-N 487.438 4.102 0 1 JIAF Nc1ncnc(N2CCC(c3nc(-c4ccc(F)cc4)cn3CCN3CCCC3)CC2)c1Cl 219749174 WJQJOCPGZFNQLW-UHFFFAOYSA-N 469.996 4.195 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2CC[C@H](c4ccc(Cl)c(Cl)c4)O2)C3=O)cn1 221523783 IVFUNHAHKPLXTI-IIBYNOLFSA-N 473.360 4.025 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cnc(C(F)(F)F)[nH]c-3n2)CC1 587092611 VUXBZQQDFIWHNB-UHFFFAOYSA-N 469.386 4.128 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccncc1)(c1scc(Br)c1C(=O)O)[C@@H](C2)C3=O 587452710 ONMFVLWZBSVXSC-ZSEKCTLFSA-N 472.316 4.304 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCOCC2)(c2ccc(Br)cc2)N1 587676767 GFZZDZOVCQQDHC-SPLOXXLWSA-N 498.234 4.461 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2c1=O 587779430 SIHWMCQBPOWUCB-SPSFWMDKSA-N 473.342 4.404 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)N1 587853518 AAHMCYWTCZGGFI-GTJPDFRWSA-N 475.387 4.106 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnn2c1N[C@H](C)C[C@H]2C(F)(F)F 587868543 OBAUDGXNYFGGQM-OTYXRUKQSA-N 474.365 4.165 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1 587968978 KFKOBNKIHYVZMD-ZBCKGMCPSA-N 451.548 4.019 0 1 JIAF COC(=O)CCN1C=C[C@]2(c3cc(F)ccc31)c1cccc(F)c1CCN2[C@H]1CCSC1 962698688 JGDUMTRBRMMZIW-AVRWGWEMSA-N 456.558 4.469 0 1 JIAF C[C@@]1(c2ccc(I)c(F)c2F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968564 OXWLOBIWMDAITM-GTNSWQLSSA-N 499.629 4.363 0 1 JIAF CCC(CC)[C@@]1(c2c[nH]c(C(=O)NCc3ccccn3)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963021658 HBJCPFRUTPFAPO-JMQGSBJISA-N 471.605 4.073 0 1 JIAF COc1ccc2c(c1OC)[C@@](C(=O)O)(c1c(C)[nH]c3ccccc13)N(C(=O)c1ccccc1N)CC2 963135903 GBODBLZKCJEWGV-MUUNZHRXSA-N 485.540 4.102 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CCCC(=O)O)c1ccccc1F 963142879 MIYVKGSNSFVNJI-KSFYIVLOSA-N 464.515 4.027 0 1 JIAF COc1ccccc1[C@]1(c2cc3c(cc2Br)OCCO3)NCCc2ccc(O)cc21 963329416 NZRZIEUTNYHJES-DEOSSOPVSA-N 468.347 4.372 0 1 JIAF COC(=O)c1cc([C@]2(c3c(Cl)cccc3Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c[nH]1 963529179 VTKAIKOLVVNJSP-HJPURHCSSA-N 475.328 4.013 0 1 JIAF C[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6nc(O)sc6c5)c34)C2)C[C@@H](C)O1 1772603466 MBXFINYRAOYRDI-MCIONIFRSA-N 495.630 4.491 0 1 JIAF O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCc2ccccc2C1 1772648410 RGKNMWKLNOOSDH-UHFFFAOYSA-N 450.489 4.348 0 1 JIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1n[nH]c2ccccc12 1772654324 RTJIPKVYCBWOFV-UHFFFAOYSA-N 459.594 4.476 0 1 JIAF COc1cc(-c2cc(O[C@H]3C[C@H](OC)C3)cc(F)c2F)cc(OC)c1OCCCC(=O)O 1857650878 DVBBDCVEAFIYSL-SHTZXODSSA-N 452.450 4.449 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=Nc3ccccc3)[nH]c1[C@H]2CC(=O)NC1CCCC1 2356304769 ANUYQIYZBGJTRB-MRBNAHHJSA-N 483.678 4.173 0 1 JIAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@@H](O)[C@@H]2O)CC=C1C 2356517025 TYIXBSJXUFTELJ-NGMDCUQBSA-N 474.638 4.431 0 1 JIAF C=CC(C)=CC[C@@H]1[C@]2(C)CCCC(C)(C)[C@@H]2C[C@H](O)[C@@]1(O)CSC[C@@H](NC(C)=O)C(C)=O 2356803499 XDUGCDBGWHNOCN-IMJWMGCDSA-N 465.700 4.280 0 1 JIAF COc1ccc(S[C@]2(c3nc(-c4cccnc4)no3)CC(=O)N[C@@H]2c2ccc(OC)cc2)cc1 206025165 LCHIVWSZDDFUKF-RCZVLFRGSA-N 474.542 4.398 0 3 JIAF CCCCN1CC(=O)N2C[C@H](c3cccc(OC)c3OCC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2128383 LTJVWCZRCQAUIJ-PIIWDFAUSA-N 475.589 4.407 0 1 JIAF biogenic COc1ccccc1[C@H]1CN2C(=O)CN(Cc3ccccc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2130153 BACYEXQMORHDNZ-KPURRNSFSA-N 465.553 4.408 0 1 JIAF biogenic Cc1nc2c(c(C(F)(F)F)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3781102 UMGWNXVFPXRTJJ-UHFFFAOYSA-N 465.439 4.130 0 1 JIAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(N)=S)c1 13444900 ZQZZCGBAWQDBLW-FYJGNVAPSA-N 487.553 4.114 0 1 JIAF O=c1c2[nH]c(-c3ccccc3Cl)cc2nc(O)n1CCN1CCN(c2ccccc2Cl)CC1 13641889 FMDAKEXJKXHJKI-UHFFFAOYSA-N 484.387 4.226 0 1 JIAF CN1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)CC1 13778947 DKRDFSPYRXMVKM-SANMLTNESA-N 451.014 4.184 0 1 JIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nnc(Cl)cc1C(=O)O 13832810 FNSDRKQZZXFOGK-UHFFFAOYSA-N 463.929 4.482 0 1 JIAF CCCCN1CC(=O)N2[C@@H](c3ccc(OCC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15956072 JWHNNBOXJCXQLJ-RLWLMLJZSA-N 461.562 4.060 0 1 JIAF biogenic COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)C3CCCCC3)c2=O)cc(OC)c1 25208434 KXNULOGKBPLUFE-MJGOQNOKSA-N 494.592 4.036 0 1 JIAF biogenic O=c1ccn([C@@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 28527196 GJNIPWYJQUGERM-GSLIJJQTSA-N 472.516 4.171 0 1 JIAF O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1 28822841 PMRPPULYFDNTHJ-PKTZIBPZSA-N 488.975 4.443 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82200273 VUUVCKCVFLNATR-XPGKHFPBSA-N 480.605 4.298 0 1 JIAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3cccnc3)c2o1 84653340 PCMVKFAOBSRZSX-UHFFFAOYSA-N 453.506 4.028 0 1 JIAF Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OCc4ccccc4)CC3)nn2)cc1 95592685 QJOGNPMHDHVFKE-UHFFFAOYSA-N 481.647 4.107 0 1 JIAF CCC(=O)N1CC2(CCN(C(=O)Nc3ccccc3F)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95864769 NEQMCPURPKZEFH-JOCHJYFZSA-N 494.567 4.167 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(=O)c2ccc(F)cc2)CC1 95867430 MNZBTZLTDZNUEC-DEOSSOPVSA-N 477.580 4.249 0 1 JIAF CCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)OC)cc1 100715861 LSSNBNJJWBJSEH-BKUYFWCQSA-N 478.574 4.215 0 1 JIAF CCCCCN(C)C(=O)c1coc([C@H]2[C@@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 100757038 FYKCCCZUJJEMQA-NRTAZHGZSA-N 454.567 4.458 0 1 JIAF O=C1[C@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1 101810728 VYSZAOJRBSLITO-QPPBQGQZSA-N 468.900 4.485 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5cnc(C(F)(F)F)nc5)cc4=O)cc31)[C@@H]1CC[C@H](C2)N1 113223869 FACHEWMYNMVKGA-QAPCUYQASA-N 451.452 4.154 0 1 JIAF O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 116881110 OFWNLCWKTRJZBM-GRGXKFILSA-N 470.683 4.300 0 1 JIAF COc1cc2nc(C)c(C)c(N3CCS(=O)(=O)c4ccc(N5CCOCC5)cc43)c2cc1Cl 118095670 GUPRJTBNCFOBKC-UHFFFAOYSA-N 488.009 4.276 0 1 JIAF CN(C)Cc1ccc([C@@H]2Nc3cccc4c(=O)[nH]nc(c34)[C@@H]2c2ccc(CN(C)C)cc2)cc1 118617055 UMCZUCYEMNNRPS-RSXGOPAZSA-N 453.590 4.345 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cccc(OC(F)(F)F)c3)cc1[C@@]21N=C(N)N(C)C1=O 140827941 VHHZRPNETISLDL-WQMGSUCASA-N 473.495 4.366 0 1 JIAF O=C1[C@H]2N(CCN2C(=O)c2ccccc2Oc2ccccc2)C(=O)CN1Cc1cccc2ccccc12 143537215 FVQZXQAIHAZEQR-NDEPHWFRSA-N 491.547 4.285 0 1 JIAF in-vivo COc1ccc(COc2nc(N3[C@H]4CC[C@H]3COC4)ncc2C(=O)NCc2ccccc2)cc1Cl 144836533 JPJYLAXQZSQSKA-PMACEKPBSA-N 494.979 4.015 0 1 JIAF CC(C)n1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1 144840808 XWIKULBVOHHEFY-OAQYLSRUSA-N 468.920 4.201 0 1 JIAF NC(=O)Cc1ccccc1CCc1nc(Nc2ccc([C@@H]3CCNC3)cc2)ncc1C(F)(F)F 147613323 CAQOFZMCJWJOCO-LJQANCHMSA-N 469.511 4.129 0 1 JIAF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3OC(C)=O 169290436 MQMDKPZWEWBJGP-PONWNBFVSA-N 464.643 4.108 0 1 JIAF CCOC(=O)[C@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 169305173 GDEOGPMQIZOKBN-OPBMBUAESA-N 498.000 4.324 0 1 JIAF Cc1nc(/C=C/[C@@H]2C/C=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 169369666 SZLNOQJINZWMEH-YWDLAGEFSA-N 463.640 4.486 0 1 JIAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ccc(C(F)(F)F)cn3)cc1[C@@]21N=C(C)C(N)=N1 169708546 OAMAZEDOCLMRJG-WQMGSUCASA-N 485.510 4.469 0 1 JIAF CN1CCN(CCCN2CCC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 195447329 JWSWGPUREKWBJO-FSOBKABBSA-N 460.710 4.360 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@H]2CC[C@H](OC(=O)/C=C\SC)[C@H](C)[C@@]12C 238763752 WAJCGTCCWFRXDF-GNUXCKEYSA-N 478.607 4.325 0 1 JIAF biogenic CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)CC[C@H](OC(=O)C=C(C)C)[C@@]12C 253798433 UYKZHWUYJJYTLX-XEHLEVSNSA-N 472.578 4.352 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(OC)c2OC)[C@]12C(=O)Nc1ccc(F)cc12 299849940 ZCJTXBAFYCPGNB-DXBVXKBHSA-N 492.503 4.158 0 1 JIAF Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 586914433 IWXLDTKHYJTTRA-UHFFFAOYSA-N 453.458 4.391 0 1 JIAF N[C@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 586998201 YYWCVZWLKLCXER-SNVBAGLBSA-N 477.531 4.221 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5n[nH]c6c(F)cccc56)nc4c3)cc2)CC1 587177760 YHTWCUCIKDTBNC-UHFFFAOYSA-N 497.578 4.288 0 1 JIAF Clc1c(Br)cnc2[nH]c(-c3ccc4ncc(I)n4c3)nc12 587186620 LFTFXAWDWIQYHH-UHFFFAOYSA-N 474.487 4.293 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4ccc(O)c(OC)c4)Oc4cc(C)c(C)cc41)[C@@H](C2)C3=O 587453767 HADZJHUUBLWRFG-RPFZEFQRSA-N 472.493 4.372 0 1 JIAF COc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1CSc1nnnn1C 587532954 QPKXDMKHYQZAKP-XMMPIXPASA-N 450.564 4.270 0 1 JIAF O=C(COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)NCc1ccco1 587578218 NCAJUILGZHBYME-IGKIAQTJSA-N 471.465 4.383 0 1 JIAF NS(=O)(=O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1 587608406 QKMJFRNDRQUOGP-URXFXBBRSA-N 463.467 4.003 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(N)cc1C(=O)c1ccc(N)cc12 587742980 CBDXROHDCPIZFE-BGJPBQGDSA-N 452.327 4.123 0 1 JIAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cc(C(=O)O)cn1 587759666 LWRFATKNCOKFML-QKVFXAPYSA-N 474.330 4.163 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(N3CCC(=O)CC3)nc2Cl)N1 587856087 XVZNQRMZXKFWJH-VFZGTOFNSA-N 458.784 4.491 0 1 JIAF COc1cccc([C@@]2([C@@H]3CCCC[C@H]3C(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962634174 HWKHEEHHZPCGEI-UYNBBENDSA-N 488.584 4.477 0 1 JIAF O=C([C@H]1Cc2ccccc2[C@H](c2ccc(-n3cccn3)c(Br)c2)N1)C(F)(F)F 962727920 BFFAILFWYZEVKR-AEFFLSMTSA-N 450.258 4.370 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccc(Cl)cc1)(c1ccccc1CN1CCOCC1)NCC2 962924208 NZTGPFIZXYPNPC-GDLZYMKVSA-N 490.047 4.312 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCN(S(=O)(=O)c1ccc(C)cc1)C[C@H]2C(=O)OCC 963259094 RILZEMRQGOPFON-NKPLSRDGSA-N 484.662 4.121 0 1 JIAF Oc1ccc2c(c1)[C@](Cn1nnc(-c3ccc(C(F)(F)F)cc3)n1)(c1ccccc1)NCC2 963344089 YIOBHNFMRGUPQI-QHCPKHFHSA-N 451.452 4.154 0 1 JIAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(C)c(C(=O)NC4CC4)c3)cc1CC2 1772592512 KBTKAURMZXBTKI-UHFFFAOYSA-N 453.542 4.320 0 1 JIAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(OC(F)(F)F)cc3)nn21 1772642535 CXOPEXZCBUQYKF-QGZVFWFLSA-N 471.439 4.077 0 1 JIAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCC[C@@H]3c2ccc(C(F)(F)F)cc2)ncn1 1911581002 ZDWOQGBIAXVXGV-BAYUQKDNSA-N 483.542 4.070 0 1 JIAF COc1ccc(OC)c(-n2cc(C(=O)N(C)C[C@@H]3CCCN4CCCC[C@@H]34)c3ccccc3c2=O)c1 2356407867 NHNHWGRMXOCXGN-CPJSRVTESA-N 489.616 4.344 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(CO)C[C@H]1O 2356607737 PFQZCDMDZPUVCJ-PACOINLUSA-N 490.725 4.055 0 1 JIAF O=C(CCc1ccccc1)N[C@H]1[C@H](O)CCC[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 96018504 JURRFYJCPKQAHW-WGHVJBFBSA-N 454.570 4.134 0 3 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H](CO)[C@H](C)CC)cc1 4153593 XLVRWAZAOUPKHO-CPDGSRTHSA-N 454.567 4.099 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1c(O)nc(=S)n(-c3ccc(Cl)cc3)c1O)N(C(C)=O)CC2 9033674 WEXLGTZBVNCDBP-HXUWFJFHSA-N 487.965 4.178 0 1 JIAF biogenic COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N32)ccc1OC(C)C 15954717 WFFLSZLDOYIXSH-AJTFRIOCSA-N 475.589 4.305 0 1 JIAF biogenic CCc1cc(NC(=O)NC[C@@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 28333614 ZNHOHPSHSBMVBS-NRFANRHFSA-N 479.604 4.045 0 1 JIAF COCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OCOC 58582941 HZFWWJPWGXYBSD-VMPITWQZSA-N 495.403 4.316 0 1 JIAF O=C1[C@@H]2[C@H](C(=O)N1CCc1ccccn1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 72113010 OIQDTYKUQLYDDR-XRQRDNCTSA-N 474.986 4.071 0 1 JIAF CCCCOCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074145 YATDCGGGWQVBNB-HSZRJFAPSA-N 495.645 4.448 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NCc3cccc(F)c3)ncnc21 82184514 SJZJLVCHYQALKS-UHFFFAOYSA-N 450.543 4.319 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(=O)[C@H]1C[C@H]1C)CC2 95552534 FWXOYHPPZHHYBQ-RPVQJOFSSA-N 455.576 4.221 0 1 JIAF O=C(NCCc1ccccc1-c1cnc(OC(F)F)cn1)c1ccc(OCCC(F)(F)F)nc1 95560456 SJCKKJUEVXMIOE-UHFFFAOYSA-N 482.409 4.444 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1)N1CCc2ccccc2C1 96909680 SZJJXLUIZFDFSH-CLJLJLNGSA-N 493.615 4.430 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccc(OC[C@@H](O)CNC(C)(C)C)cc1C 100050345 MTCHVIIETFBVJP-GEFWOREKSA-N 488.625 4.324 0 1 JIAF C[C@]1(C(F)(F)F)OC[C@@](C)(c2cccc(NC(=O)c3ccc(Br)cn3)c2)N=C1N 113655986 YGNDEESWZOXXLA-ROUUACIJSA-N 471.277 4.020 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C(C)(C)c1ccc(Cl)cc1)NCC2 117330330 AKPKWVXRZWEJBY-QFIPXVFZSA-N 451.032 4.213 0 1 JIAF CN(c1ccc([S@@](C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2)c1 169311719 DOTTWXNEOWBIKA-GDLZYMKVSA-N 462.980 4.155 0 1 JIAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cncnc2)cc1 199327299 YFPVKUORQBMYHE-HSZRJFAPSA-N 455.518 4.434 0 1 JIAF C[C@H](Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl 205262281 NMJLXRYSZZFMOZ-NSHDSACASA-N 451.333 4.433 0 1 JIAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 218791297 XMEZBFFOCRGWIY-YDMDZLQHSA-N 496.673 4.289 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299885621 VSYHBIIJQAWIGQ-FBRGVOPGSA-N 477.558 4.046 0 1 JIAF CSc1cccc(N=c2[nH]c([C@H]3C=N[C@H](CS(=O)(=O)c4ccccn4)S3)cs2)c1 473087020 JMZDXRGODKHIFL-SJORKVTESA-N 462.647 4.084 0 1 JIAF O=S(=O)(c1cc(-c2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl)N1CCc2ccccc21 586956553 NWMAHUJFUKPZBN-UHFFFAOYSA-N 467.934 4.406 0 1 JIAF COC(=O)c1cc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c2cn1 586995711 HCVXEJKUKOLBMG-OAHLLOKOSA-N 489.370 4.186 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2c1 587118905 RMQXULGSOGDBTK-UHFFFAOYSA-N 496.081 4.333 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587218827 LOEYELVLINHUFX-KRWDZBQOSA-N 471.485 4.490 0 1 JIAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]1)C2 587247509 SYBYMCVMEFZNMH-DEOSSOPVSA-N 482.993 4.369 0 1 JIAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369394 GWHBNPVWOMUYJW-SOPLCPCWSA-N 460.523 4.343 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516133 YLPZXYPHUHNYFP-FNZWTVRRSA-N 457.567 4.480 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609902 WIWQRWQXIUNZGC-REWPJTCUSA-N 473.934 4.221 0 1 JIAF Cc1ccc2c(c1Br)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587682999 MVMPTGCVTKFSAH-YYSFKGJASA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Oc3ccccc3)cc2)(C(O)O)N1 587829907 YVEFNRNWLAYNAT-LFVRLGFBSA-N 458.327 4.469 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nn(-c2ccc(C)cc2)ccc1=O 587863655 PHQLLSZYGNEQJU-UHFFFAOYSA-N 454.408 4.120 0 1 JIAF CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N2NC=NC2=N1 653765587 GLUFOHFAPKNFGY-RUZDIDTESA-N 492.518 4.245 0 1 JIAF CC(C)c1nn(C)c2c1[C@@](CSc1nc(O)cc(C(F)(F)F)n1)(c1ccccc1)NCC2 962914195 DDIJURMYENXNJZ-OAQYLSRUSA-N 463.529 4.240 0 1 JIAF Nc1nc(-c2c[nH]c([C@]3(C(Cl)(Cl)Cl)NCCc4c(C(=O)O)cccc43)c2)cs1 963132695 RVSKRRDMWGLILV-QGZVFWFLSA-N 457.770 4.178 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cccc(Br)c1 963143075 MELRAMQDOQKPTN-KUHUBIRLSA-N 453.358 4.416 0 1 JIAF COc1cc2ncnc([C@@H](OC(C)=O)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC 1772576069 JZRIQHKZYXTQHG-DEOSSOPVSA-N 450.491 4.492 0 1 JIAF CN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NCCCNC(=N)N)cc1 1772597813 PRDRYZMISPYMAG-UHFFFAOYSA-N 465.642 4.161 0 1 JIAF C[C@H]1CN(C(=O)c2ccnc(Nc3nc4cc(Nc5ccc(F)c(F)c5)ncc4[nH]3)c2)C[C@@H](C)O1 1857549377 VKLIARIGNCSGAQ-OKILXGFUSA-N 479.491 4.368 0 1 JIAF CCOCCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)cc2)c2c(N)ncnc21 1857600672 DPKIZOKNKFLJEC-UHFFFAOYSA-N 463.542 4.068 0 1 JIAF O=S(=O)(NC[C@]1(O)C[C@H](c2ccccc2)Oc2ccccc21)c1ccc(Br)s1 1857610004 VGZXNMBPQCGJLJ-YLJYHZDGSA-N 480.405 4.201 0 1 JIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cccc(F)c4)c3)sc2n1 1857620929 DIYYWFSFXPIQAD-UHFFFAOYSA-N 489.620 4.375 0 1 JIAF OCc1noc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)(C(F)(F)F)CC3)nn2)n1 1857628702 OUGTWLPOXLOZSB-UHFFFAOYSA-N 473.377 4.138 0 1 JIAF CC(=O)Nc1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2c(Cl)cccc2Cl)CC3)cc1 1857629691 HKADGOABQNJGEN-UHFFFAOYSA-N 465.362 4.089 0 1 JIAF CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3nnc4c(Cl)cccn34)c2)cc1 1911582720 RSMOBFSUBNUWKC-UHFFFAOYSA-N 461.330 4.359 0 1 JIAF CC[C@H](C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356454653 SENGWVUFOJLNFP-ZLHJZTKZSA-N 480.730 4.132 0 1 JIAF CCOc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2-c2ccc(OC)cc2)cc1 882544 PJGSTIIZXBZYEU-UHFFFAOYSA-N 494.577 4.314 0 3 JIAF CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(C)C(=O)c1cccc(OC)c1 61895653 CNRKTSXHQHYNGU-UHFFFAOYSA-N 488.544 4.451 0 3 JIAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049678 QQNQROHJYPAEET-HDAAZOAOSA-N 461.331 4.100 0 1 JIAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cccc3ccccc23)C1 4076695 AVUKNJMQQQEVEO-ZWSUVBHBSA-N 461.949 4.322 0 1 JIAF O=C1c2ccccc2C(=O)N1Cc1cccc(-c2ccc3oc(N4CCOCC4)cc(=O)c3c2)c1 13677132 VLZGPVLRUCIWSU-UHFFFAOYSA-N 466.493 4.093 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1 13685987 AMXPCCCIUNIREO-UHFFFAOYSA-N 489.601 4.040 0 1 JIAF COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccs4)CC(=O)N23)c1 15953860 WQPXCHMOIGUJHS-GJZUVCINSA-N 487.581 4.132 0 1 JIAF biogenic CCc1ccc(S(=O)(=O)N[C@@H]2CCc3ccc(NC(=O)c4cccc(OC)c4)cc32)cc1 28891401 HPHCVLZTNGZZHO-XMMPIXPASA-N 450.560 4.476 0 1 JIAF CC[C@H](OC)c1cnc(-c2[nH]c3ccc(Br)cc3c2S(=O)(=O)N2CCCC2)[nH]1 29039018 ORDSTURTJZVIQX-INIZCTEOSA-N 467.389 4.203 0 1 JIAF Cc1cccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1 73157308 COCJNKPOERMYEE-AREMUKBSSA-N 458.602 4.372 0 1 JIAF COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 82069678 RVRJVHZOHGGAHO-SNVBAGLBSA-N 450.335 4.404 0 1 JIAF CCCCOC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82081129 UNPOQVYFIFXJST-HXUWFJFHSA-N 481.574 4.114 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198364 DIGAFCZDKITFLP-NIFYLPSNSA-N 492.660 4.329 0 1 JIAF CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N(C)C)n3)cc2)CC1 84618178 VLCWMAWGVHBIGE-UHFFFAOYSA-N 480.016 4.066 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2ccccc2C1=O 95678564 QXIWLMKZHSHPSY-RZIGYZOXSA-N 486.612 4.484 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCC1)[C@H](C)CO2 95693864 VSOIFNIWZGPCNV-DFIYOIEZSA-N 473.658 4.421 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2cc(N)cc(N)c2)C1 114097890 ITRINVRANSXSLV-HXUWFJFHSA-N 487.044 4.172 0 1 JIAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4ncccc4Cl)C[C@@H]3C2)n1 116822136 NXILJGRGFJUIEF-IAGOWNOFSA-N 451.933 4.156 0 1 JIAF O=C(Nc1nc2ccc(F)cc2s1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2Cl)CC1 141066557 IBYZCAQZKIDLSH-HNNXBMFYSA-N 468.913 4.002 0 1 JIAF COCCN(C)CC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1 149368337 KHEQWYDKCYKNDI-UHFFFAOYSA-N 481.560 4.433 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3S(C)(=O)=O)cc2)o1 169696592 PHZQMMYDZVQLJA-GOTSBHOMSA-N 479.554 4.157 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3cccnc3C(N)=O)cc2)s1 169696680 RJDBRBVWSBBYEE-GGAORHGYSA-N 475.570 4.106 0 1 JIAF CNc1nc(Nc2ccc(C(=O)N3CC[C@@H](C(F)(F)F)C3)cc2OC)ncc1Br 169705045 QVXFPBQXWXKCCN-LLVKDONJSA-N 474.281 4.057 0 1 JIAF C[C@H](NC(=O)C(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709510 ONYMAGUNQZMDCR-URLQWDBASA-N 467.463 4.216 0 1 JIAF C[C@H]1CN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)C[C@@H](C)O1 204965147 JEWZQZFYIBRIBC-CALCHBBNSA-N 471.590 4.443 0 1 JIAF C[C@H](Nc1nc(CF)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)on1 221672598 XGWSEQREFWTISB-XWCIJXRUSA-N 461.881 4.134 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299885307 VGLMKEWWPREPKW-WNOPAQSVSA-N 479.577 4.303 0 1 JIAF CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1 584904656 NICLDNFOUWEYPY-FQEVSTJZSA-N 498.992 4.049 0 1 JIAF in-vitro CC1CCC(NS(=O)(=O)Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)CC1 586952494 GXRFYXGOEHJIFS-UHFFFAOYSA-N 470.311 4.222 0 1 JIAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cccc(I)c2[nH]1 587043871 WLAWOIXDSCABFH-ZDUSSCGKSA-N 455.708 4.476 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(NC(=O)c3c(Br)cnn3C)cc1)O2 587375028 BGLJAFLDXDIHES-JOCHJYFZSA-N 469.339 4.206 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@@H](C(=O)OC)N(C(=O)OCc3ccccc3)C1)CC2=O 587475969 NVJYDGLYBPDEBX-FNZWTVRRSA-N 467.518 4.023 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](C[C@@H]1CCOC1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571803 MHKQFGCJANCMDD-OBJYKIKGSA-N 469.534 4.290 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3OC[C@H]1C 587738025 JHAJYMMODXYTBQ-VUHZHCFISA-N 495.295 4.214 0 1 JIAF CC(C)(C)OC(=O)NC[C@@]1(c2ccccc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962625146 AYJSKISDSXLGKP-KAYWLYCHSA-N 461.562 4.102 0 1 JIAF COc1ccc(C[C@H](C[C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)NC(=O)OC(C)(C)C)cc1 962901810 UACUEPJOTLHLHK-QMMLZNLJSA-N 458.530 4.000 0 1 JIAF Cc1nc2c(cc1C(=O)O)[C@]1(NC[C@H]3CC(=O)N(C)c4cccc1c43)c1cc(Cl)ccc1O2 963030517 NVOUAJXIABTJKJ-YMXBGEKHSA-N 461.905 4.193 0 1 JIAF O=C1Oc2ccccc2C(=O)[C@@H]1C[C@@H]1C(=O)Oc2ccccc2[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963097135 FKODPIKQEUMKHF-AVOPRLGMSA-N 497.522 4.433 0 1 JIAF CCOC(=O)c1nn(-c2ccc(OC)cc2)c(C)c1[C@]1(C)NCCc2c(OC)ccc(Cl)c21 963260582 YSCHIBRBNSQNHV-VWLOTQADSA-N 469.969 4.437 0 1 JIAF CCOc1ccc(NCC[C@@]2(c3ccc4c(c3)OCO4)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963472004 OMQULQSGMFCCDQ-DWACAAAGSA-N 490.556 4.173 0 1 JIAF CC1=C(c2ccc(Br)cc2)[C@@]2(c3ccc(O)cc3O1)c1nn(C)cc1CCN2C 963953595 BJEYXYXZTABGDY-QHCPKHFHSA-N 452.352 4.443 0 1 JIAF CC(=O)c1c(C)c2cnc(Nc3ccc(N4C[C@H](C)N[C@@H](C)C4)cc3)nc2n(C2CCCC2)c1=O 1772655764 DLCSOVFRLIMWJH-IRXDYDNUSA-N 474.609 4.348 0 1 JIAF Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(=O)(=O)C(F)(F)F)cc21 1857562019 GVIUFNMEIARVCL-UHFFFAOYSA-N 450.360 4.444 0 1 JIAF O=C(NCc1ccccc1Br)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 768524 RIJPDCRNHKWTIK-FPOVZHCZSA-N 483.362 4.158 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4154392 KBBXQRNEVQLDNN-NOZRDPDXSA-N 464.518 4.146 0 1 JIAF O=C(Nc1cccc2c1C(=O)c1ccccc1-2)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 4164478 XTEYCSKWRJDINZ-OOADCZFESA-N 460.489 4.462 0 1 JIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4205243 SHMZPWRNOUNQGF-LIUKBUMOSA-N 482.781 4.400 0 1 JIAF O=C(CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21)NCCc1c[nH]c2ccccc12 9114926 GVEUYYPAIDCYBN-RUZDIDTESA-N 454.530 4.169 0 1 JIAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NC2CC2)c1 13487202 WUPWLVJTTBQDQG-LFVJCYFKSA-N 492.576 4.418 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CNC(=O)CNC(=O)CCCCC1CCCCC1 26505955 DZRVXKRLDRZCHP-IJJYCJKNSA-N 476.658 4.354 0 1 JIAF COc1cc2nc3c(c(N)c2cc1OC)CC[C@@H](CNC(=O)c1cccc(C(F)(F)F)c1)C3 27552691 MNZMMOCNWZJEOK-CYBMUJFWSA-N 459.468 4.388 0 1 JIAF CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)N2CCCC2=O)CC1 28825781 MYQIMBGCKYJSRP-AZGAKELHSA-N 497.083 4.268 0 1 JIAF O=C1NCCCC[C@H]1N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 28957657 NEZXSBDUANCCGB-GOSISDBHSA-N 476.904 4.098 0 1 JIAF Cc1ccc(OC[C@@H]2O[C@H](n3cnc4c(Cl)nc(N)nc43)C[C@@H]2Oc2ccc(C)cc2)cc1 31871749 SVNDYEFTLZCTEX-UFYCRDLUSA-N 465.941 4.493 0 1 JIAF Cc1noc2c(-c3ccccc3)nn(CCCN3CCN(c4ccc(Cl)cc4)CC3)c(=O)c12 35080215 RKWMOIBBHKIQMB-UHFFFAOYSA-N 463.969 4.226 0 1 JIAF Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC4CC4)CC3)cccc2n1 40395180 VCTIQXJXIBDCGH-UHFFFAOYSA-N 456.590 4.043 0 1 JIAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2cc[n+]([O-])cc2)cc1 40395751 GXCDURDYHKYIFV-UHFFFAOYSA-N 458.562 4.190 0 1 JIAF CC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1 40897277 RSSAPDUETMNSKF-UHFFFAOYSA-N 475.618 4.483 0 1 JIAF CCOC(=O)C1=C(C)NC(Cn2ccnc2)=C(C(=O)OCC)[C@@H]1c1ccc(C(C)(C)C)cc1 45201059 DSADDJXHWGQRFP-JOCHJYFZSA-N 451.567 4.222 0 1 JIAF COc1ccc(C(=O)O)c(NS(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)c1 45245628 CYODCZVTAFSJNG-UHFFFAOYSA-N 463.515 4.106 0 1 JIAF COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(F)cc(F)c5)c(=O)c43)cc2c1 68152018 NKKSQKKEWMSMOE-HNNXBMFYSA-N 477.471 4.043 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccccc1)C2 68200866 MYQNMAVASRUUIC-ZYGOFEOWSA-N 461.602 4.356 0 1 JIAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1 82133086 HVALDXULGHXLMG-UHFFFAOYSA-N 482.496 4.143 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2)O3)cc1 95709169 HDHDQWSYNKLKMR-ISJBWFOZSA-N 487.600 4.049 0 1 JIAF COc1ccccc1[C@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2cc(C)no2)cc1 96177144 RRGVDRVUDCUKHI-QHCPKHFHSA-N 458.518 4.401 0 1 JIAF Cc1cc(=O)oc2cc(OC[C@@H](O)CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 96929483 LAFPJOIXDXNYEH-SFHVURJKSA-N 452.482 4.001 0 1 JIAF CCc1ccc([C@H]2C[C@@H](NS(=O)(=O)Cc3ccccc3)CN(C(=O)C3CCCC3)C2)cc1 113934435 FXQUNZUYTVVFIN-LOSJGSFVSA-N 454.636 4.243 0 1 JIAF COC(=O)C1CN([C@H]2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)C1 117417962 CDXRMJFLQXBVBQ-QFIPXVFZSA-N 458.518 4.155 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919734 CBUDWRGEUSIPLO-NTJCBWFGSA-N 489.697 4.469 0 1 JIAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC6CC=CC6)ccn5)n4)ccc3[nH]2)CC1 144217108 DSUOMBYXRXOQFQ-UHFFFAOYSA-N 495.587 4.249 0 1 JIAF CCn1c([C@@H](C)NS(=O)(=O)c2ccc(NC(C)=O)c(C)c2)nc2ccc(C(F)(F)F)cc21 144362290 KKOPJSVSPWYFMA-CYBMUJFWSA-N 468.501 4.381 0 1 JIAF CN(C)c1nc2c(c(Nc3ccc([N+](=O)[O-])cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2 145000049 RLWDBFULVIGPQS-UHFFFAOYSA-N 473.459 4.213 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccnc2ccccc12 147609480 JOHIGOPVFHBKPR-SZPZYZBQSA-N 486.616 4.464 0 1 JIAF CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F 169305045 CDDJWGTWGBIGAX-WIYYLYMNSA-N 460.525 4.434 0 1 JIAF CCN1CC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)OC1=O 169346011 QVDFETCTOBMFLR-UHFFFAOYSA-N 470.879 4.331 0 1 JIAF CCOC(=O)[C@@H]1C(c2ccccc2)=NC(N)=N[C@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 169688717 HUYGYZDWZWKSOH-NOZRDPDXSA-N 485.540 4.090 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3F)C2)cc1 169709726 CLESVAPDSHLLMA-VDZJLULYSA-N 478.515 4.245 0 1 JIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@@H](NC(=O)Cc2ccccc2)C1 201105178 DAVPKEOCDNUURS-GSWLSNKSSA-N 460.618 4.361 0 1 JIAF C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1 207721697 MFOWGDZPKDZMAE-FQEVSTJZSA-N 499.395 4.093 0 1 JIAF CC(C)(C)OC(=O)N1CCC(C)(c2cc3cc(C4=CCN(S(C)(=O)=O)CC4)ncc3o2)CC1 215832993 XCGFWKLJULHLIX-UHFFFAOYSA-N 475.611 4.165 0 1 JIAF NC1=N[C@@](c2cc(NC(=O)c3cnc(OCC4CCCCC4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226093350 NUUPKCHRHGMYQJ-LSRZYVKLSA-N 489.498 4.021 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)c(Cl)c2)cn1 226109343 QGEKZNPRAWNBRC-RVPKQNPDSA-N 493.326 4.259 0 1 JIAF Clc1ccc2c(NCCCN3CCN(CCCN(CC4CC4)N4CCCC4)CC3)ccnc2c1 473245013 SGHXSEGQWWZLLG-UHFFFAOYSA-N 485.120 4.421 0 1 JIAF O=C(O)[C@H]1[C@@H](c2nc3ccnc(O)c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011945 VFUZFNOCVCQDLZ-XDUWCKTRSA-N 477.946 4.293 0 1 JIAF Cc1nccc2[nH]c(-c3ccc(I)c(I)c3)nc12 587179578 YCZXIYVHZNYISD-UHFFFAOYSA-N 461.044 4.143 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(O)cc(NC(=O)OC(C)(C)C)c3)[nH]c2c1 587242372 UJMIJQNPJNFSBX-UHFFFAOYSA-N 460.556 4.361 0 1 JIAF COC(=O)c1cc(Br)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[nH]1 587538563 FKASODHVWHAJMV-KKSFZXQISA-N 458.264 4.146 0 1 JIAF CCN(CC)c1ccc(-c2nn(C3CN(C(=O)OC(C)(C)C)C3)c(=O)c3ccccc23)c(O)c1 587666988 FENAKWVXHLCSAY-UHFFFAOYSA-N 464.566 4.407 0 1 JIAF CCOC(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OCC)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587790929 KHFNXGNMALEMNT-SFDCACGMSA-N 495.389 4.441 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808176 PKUXWDCZVQNITD-XUSGNXJCSA-N 452.320 4.248 0 1 JIAF CCOC(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587836364 TUBQXULUQXWDHE-XUSGNXJCSA-N 450.304 4.048 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cnc(=S)n(C)c2N)N1 587842185 DNNLDCCUMBZQOZ-GTJPDFRWSA-N 459.388 4.459 0 1 JIAF COc1cccc([C@@]2(CCCCC(=O)O)NCCc3cnc4c(OC)cccc4c32)c1OC 963067807 OWDGOQJIQOTJIO-AREMUKBSSA-N 450.535 4.295 0 1 JIAF COc1ccc([C@]2(c3ccnc(C)c3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963133614 BRLIFLUVQWHBBH-CPJSRVTESA-N 481.574 4.393 0 1 JIAF COCC(C)(C)[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963776033 LLUIRNFTXSFPLI-DEOSSOPVSA-N 450.535 4.166 0 1 JIAF CCc1cnc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nn12 1772641113 VTCYYHFNVWXODK-KRWDZBQOSA-N 457.538 4.223 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2 1857574247 KPMCKYLLJGRODE-SLEUVZQESA-N 492.433 4.430 0 1 JIAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(F)ccn3)cc2)cc1 1857653327 DZNYPAHRQMSYIB-UHFFFAOYSA-N 483.565 4.112 0 1 JIAF Cc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)c1 1857755815 IAIFDVUVYFIYKI-HNNXBMFYSA-N 493.507 4.070 0 1 JIAF COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3cccnc3)C[C@@H]2C(C)C)cc1 2356311451 SLNVCNGGDOMGBY-JCYRPKCISA-N 499.677 4.272 0 1 JIAF O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)[C@@H](SC(=S)N1CCOCC1)c1ccccc1 1658301 QEAPVEWSPLFSKX-KRWDZBQOSA-N 474.995 4.420 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153705 HKVZKZKDRAYNDO-CVJWPJSTSA-N 463.578 4.038 0 1 JIAF Nc1ncnc2nc(-c3ccc(N4C[C@H]5C[C@@H]4CO5)nc3)cc(-c3cccc(Br)c3)c12 13538444 RVKYRDAVSOIYPT-IAGOWNOFSA-N 475.350 4.076 0 1 JIAF O=C(Cc1cccs1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2cnc3ccccc3c2)c1=O 25416031 SGPFWGSXYWGSKA-CTNGQTDRSA-N 470.598 4.259 0 1 JIAF biogenic CC[C@@H](COC)Nc1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br 28087152 WQVHJSIPZNIRQL-HNNXBMFYSA-N 462.392 4.150 0 1 JIAF CNC1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28094771 QNQZREPZGYVFSK-UHFFFAOYSA-N 497.386 4.284 0 1 JIAF Cc1cccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)c1 36381372 CERWLWJJESQHGQ-UHFFFAOYSA-N 450.589 4.178 0 1 JIAF COC(=O)[C@H](C(=O)n1cccn1)[C@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC 40895817 AKTNMLZRMIGOQU-RTWAWAEBSA-N 494.345 4.464 0 1 JIAF O=c1c(NCCN2CCOCC2)nc2ccc(-c3ccc(F)c(F)c3)nc2n1CC1CCCCC1 43019636 ZUYOZVOKOLYQCI-UHFFFAOYSA-N 483.563 4.061 0 1 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553242 FLHDASBWEYQBRX-KFJFRPCUSA-N 485.694 4.429 0 1 JIAF biogenic COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)COCc1ccccc1 45314999 YAIZZUDZMRHOMG-UHFFFAOYSA-N 492.620 4.109 0 1 JIAF C[C@H]1CN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)C[C@@H](C)O1 72178365 IWEVMJGBTSZRKZ-MHDHIAOQSA-N 470.573 4.276 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074546 AYXWMCFDEMHUSK-NRFANRHFSA-N 481.618 4.009 0 1 JIAF COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NCCCOC(C)C)c2cc1OC 82129890 XWAZQDNQOFCVLK-UHFFFAOYSA-N 471.646 4.329 0 1 JIAF COc1cc2nc(NCCCCc3ccccc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130483 IHTBLGPLHNZUID-HXUWFJFHSA-N 463.582 4.162 0 1 JIAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC 82143373 LVLORXAWTSFVGG-APWZRJJASA-N 454.571 4.078 0 1 JIAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 82172382 SXFXMAWBMOJUMX-QHCPKHFHSA-N 498.620 4.164 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cccc(NC(C)=O)c2)cs1 82195061 VKJGQYKVBWLCBI-AGHHOFFYSA-N 458.628 4.041 0 1 JIAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccccc1)[C@@H](c1ccccc1)CN2 82208507 FYOFNVVDROHPDH-HSZRJFAPSA-N 464.525 4.432 0 1 JIAF c1cc(-c2nc3ccc(C4=NCCN4)cc3s2)nc(-c2nc3ccc(C4=NCCN4)cc3s2)c1 84654629 FAPNJEBKBIYSSH-UHFFFAOYSA-N 481.610 4.335 0 1 JIAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc(F)c3C)n2)cc1 84728331 WHOPQTXSWWLKRU-HXUWFJFHSA-N 489.594 4.448 0 1 JIAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 95584213 KMTDJIDCJSBNJK-UHFFFAOYSA-N 478.464 4.360 0 1 JIAF CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CCC(N)=O)c2ccccc2O3)cc1 95595913 FQKYYEQKSVQLMR-UHFFFAOYSA-N 463.622 4.052 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95664570 VYDAAMPIABWJJO-YGKZAACZSA-N 494.463 4.412 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95681007 JPNIXWGMFZUKBH-UDCNLSRBSA-N 497.611 4.180 0 1 JIAF COc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(C5=CCCCC5)cc4)[C@@H]3C2)c1 95875738 AENQTXQVUORUCX-KCHLEUMXSA-N 496.673 4.266 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1cccc(C)c1)[C@H](CO)N2 95877798 QETOKCOKKHDRTB-CVJWPJSTSA-N 464.587 4.209 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@H]1CO 95877853 IJNNHZXVFHFABC-UODBTFMRSA-N 470.541 4.194 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)CC12Cc1cccc3cccc(c13)C2 100798916 JUSAGKPELJWUBY-PWPDXBDLSA-N 493.603 4.074 0 1 JIAF CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](n1c(C)nc3c1CN(C(=O)C(C)C)CC3)C2)c1ccccc1 101391256 MHXFHNQOZPIPDS-QUMGSSFMSA-N 491.680 4.168 0 1 JIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cnc(SC)n1Nc1ccccc1 103220131 VYTNOCFJTRVNNX-NRFANRHFSA-N 470.595 4.230 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1 103230985 MODRQQIMIZFZPC-UHFFFAOYSA-N 499.436 4.403 0 1 JIAF CCCCN(c1sc2ccccc2c1Cl)S(=O)(=O)c1ccc(C2=NO[S@](=O)N2)cc1 115235965 AYEIBBDQDZOMRD-GDLZYMKVSA-N 484.024 4.410 0 1 JIAF CCN(C)C(=O)c1cc([C@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1 116739784 COYPNKZCINCUIP-HNNXBMFYSA-N 471.504 4.173 0 1 JIAF CCC(CC)[C@H]1[C@H](C(=O)c2ccc(C(=O)N(C)C)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 139268005 ZOLTUYLGRNXDDG-RPWUZVMVSA-N 487.556 4.263 0 1 JIAF N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ncc([C@H]3C[C@@H]3NC3CCC(N)CC3)s2)c1 149708946 YGALSGSYVHMATA-NZUHHQEFSA-N 493.658 4.198 0 1 JIAF Cc1noc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)c1Br 169311674 YABWTRMUFGKBJS-UHFFFAOYSA-N 484.759 4.476 0 1 JIAF COc1cc(OC)c([C@@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccc(Br)cc2)[nH]n1 169339760 GVKFWTGEEUSASP-CRAIPNDOSA-N 488.382 4.009 0 1 JIAF C[C@H]1C(=O)[C@@H](C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C(=O)N1c1ccccc1 169717335 UJQJFKSBSKOZLZ-MBSDFSHPSA-N 466.534 4.050 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2Cl)no1 221667544 HJSGEOWEKHAQKS-YNHOBRIKSA-N 482.299 4.457 0 1 JIAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O1 238770683 RHINCMOOOOWDBZ-KLFQKHBESA-N 486.646 4.178 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1 299830568 IOLSRAXZCKDSPO-FIKGOQFSSA-N 492.027 4.354 0 1 JIAF Cc1ccc(C(=O)N2CCC(c3ccc4nncn4c3)CC2)cc1NC(=O)c1ccc(Cl)nc1 473115197 QSQRAVRJTGGAFI-UHFFFAOYSA-N 474.952 4.358 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc2c(c1)OCCO2 586949900 FVAQNOZCAGHORK-UHFFFAOYSA-N 491.504 4.127 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2c3c(nc4cccc5c4c3-c3ccccc3C5=O)C[C@@H]2[C@@H]1C(=O)O 587104788 ITQQFJTULBVXMM-HKARXFIJSA-N 456.498 4.406 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Cl)ncc4[nH]2)cn3C2CC2)C1 587171962 BMSIXGRJOLPLSW-CYBMUJFWSA-N 466.948 4.385 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncc(Cl)c4[nH]2)cn3C2CC2)C1 587172563 IRDCHUAHWFJWAY-CYBMUJFWSA-N 466.948 4.385 0 1 JIAF CS(=O)(=O)C[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360804 PYTKZFPIGNDNGP-FYYLOGMGSA-N 460.910 4.484 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1ccccc1Br)CC2=O 587455578 DETUZFARNIZAHN-QHCPKHFHSA-N 475.335 4.490 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587604921 AFFGNUSUGRZLHE-OFNKIYASSA-N 453.516 4.172 0 1 JIAF Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587606877 IYJIQCJUOAEGHY-RDGATRHJSA-N 461.495 4.442 0 1 JIAF C[C@@H]1CCc2cc(C(=O)N(C)CC(F)(F)F)ccc2N1C(=O)c1cc(Cl)c(O)cc1O 653674069 QAAAEMHGCDUTQF-LLVKDONJSA-N 456.848 4.367 0 1 JIAF O=C(NCCNC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1ccc2ccccc2c1 653785967 ABRKOZFHEAEXMY-UHFFFAOYSA-N 497.576 4.191 0 1 JIAF Cc1cc([C@@]2(CN3CCCCC3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc(C)c1O 962649605 XYYINDQGXPHQLF-WDYNHAJCSA-N 473.617 4.385 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccccc2)(c2ccc3n2CC[C@@H]3C(=O)O)N1 962697860 MKYUGZIYLSDJTI-KFSOKAEPSA-N 488.437 4.109 0 1 JIAF CN1C(=O)C[C@H]2CN[C@@](CSc3nc(O)cc(C(F)(F)F)n3)(C(C)(C)C)c3cccc1c32 963022473 JJTDXKOGYBOSMZ-LAJNKCICSA-N 466.529 4.288 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c(N2C[C@H](C)O[C@H](C)C2)nc2c(C)cccn2c1=O 963259826 UXBFDGOPUVXOQI-NAZDKBRTSA-N 460.622 4.363 0 1 JIAF COc1ccc(C(=O)Nc2ccc3c(c2)[C@]2(CCSC(=N)N2)c2cc(O)cc(F)c2O3)nc1 1772593872 ORIRAOZBBWMJBK-HSZRJFAPSA-N 466.494 4.198 0 1 JIAF Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)c1 1772626372 ZNMBDDOBWVPEJQ-GOSISDBHSA-N 458.440 4.174 0 1 JIAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cc(Cl)ccc2Cl)C1 1772632832 LQXRNCUAILOZDG-GFCCVEGCSA-N 464.353 4.014 0 1 JIAF CN=c1[nH]cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(=N)[nH]1 1857561436 CYUUDYXCDKUQSM-UHFFFAOYSA-N 452.824 4.461 0 1 JIAF CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6cnccc6c5)CC[C@@H]42)C=C3[C@@H](O)[C@@H]1O 1911576168 VTGCFFPYJCEAMB-DZBMUNJRSA-N 472.629 4.349 0 1 JIAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@@H]2[C@@H]3C)cc1 2356320317 WQUFYJCOTSLWEP-RUBKNPNUSA-N 497.661 4.372 0 1 JIAF CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](NCc4ccc(-c5ccccc5)cc4)CO[C@@H]23)cc1 2356844479 NVOISFKQFKSRQL-CWTOASCOSA-N 472.541 4.429 0 1 JIAF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)c1OC 769858 SVEQMUOVWIYHOJ-DHLKQENFSA-N 479.602 4.282 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccccc1F 791327 FAFWBPXFTCCNBD-URXFXBBRSA-N 499.652 4.482 0 1 JIAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)N1Cc1ccccc1 3935900 QOGJNLHYSHKWAO-PXDATVDWSA-N 451.482 4.375 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCc1ccccc1N 4080026 NDTKJJOQNFGXQA-AOYPEHQESA-N 459.546 4.474 0 1 JIAF COc1cc(NC(=O)CCCN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc(OC)c1 8609298 HAMAPKFGFOSVDK-UHFFFAOYSA-N 487.560 4.215 0 1 JIAF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1CCCC[C@H]1F)C(=O)N[C@H](CO)Cc1ccccc1 13825489 WXSXDZAEOKNEAG-XMQYJYNESA-N 495.595 4.196 0 1 JIAF CC[C@@H]1CCCCN1C(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 20112827 MBWFAOBSQIKDLA-AYCKEJKLSA-N 466.578 4.414 0 1 JIAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2)n1 28469514 HJGARQWKJMFOJG-QFIPXVFZSA-N 462.502 4.077 0 1 JIAF O=C(NC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1cccc([C@H]2CN3CCSC3=N2)c1 29389314 MPOBEHBIZOOYAC-JOCHJYFZSA-N 470.554 4.339 0 1 JIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)[C@@H]1C5 40540427 VFSKBAPCGVOKRI-JSKMBAMBSA-N 491.385 4.136 0 1 JIAF CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1 40565566 QUBXOYRLZOEERZ-SFHVURJKSA-N 453.471 4.441 0 1 JIAF O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1)N1CCN(C(=O)C2CC2)CC1 49066451 BOYKAULIBIOIQI-UHFFFAOYSA-N 452.917 4.026 0 1 JIAF COC(=O)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2OC)cc1C(F)(F)F 66073620 DHASDHHNGFZARQ-INIZCTEOSA-N 455.410 4.187 0 1 JIAF CC(=O)O[C@H]1[C@@H](n2cncn2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 72113818 ZMZUQRZGIZSMBY-XVNATOMISA-N 470.658 4.104 0 1 JIAF CCNC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1 73162920 HIHKWWMEJLAOLH-PMACEKPBSA-N 451.489 4.271 0 1 JIAF NC(=O)[C@@H](N[C@H]1CC[C@H](c2ccccc2)C1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 73169741 UEOZYVWQNNCYMF-BAOQPXCCSA-N 485.550 4.136 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95679571 WXPTUECRQXNGRW-RRQZXNHTSA-N 471.642 4.031 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H]1C 95693271 HGUJNTNFLCOWHI-WYEJZRMESA-N 485.600 4.294 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@@H](C)NC[C@H]1C 95693391 VOCYCOKXIBOWBC-MCFFVMPBSA-N 474.989 4.078 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)CC1CCCC1 95725797 VYONLYPSEQJDHC-MHPIHPPYSA-N 469.601 4.230 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C(=O)NC(C)C)CC1 95865163 VHRRGXSTROSSHJ-HSZRJFAPSA-N 496.652 4.084 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H](CO)N3)c1 95877613 MBZMHWVETCROEO-CYSDGLOUSA-N 468.550 4.040 0 1 JIAF CC(C)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1 113528145 SRKLUGHVHDHQGA-UHFFFAOYSA-N 490.656 4.165 0 1 JIAF COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccccc3)cc21 114514869 ZRYXDCSJRSORNB-UHFFFAOYSA-N 458.923 4.189 0 1 JIAF C[C@@]1(COc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)CCn2cc([N+](=O)[O-])nc2O1 115609247 OMUSZRWPEMVKON-IBGZPJMESA-N 450.373 4.372 0 1 JIAF OC1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1 116152573 AFEWFPBEQADGDP-JOCHJYFZSA-N 458.541 4.233 0 1 JIAF CCc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O 145973710 RMFKLMYYMKWEOP-UHFFFAOYSA-N 476.544 4.022 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OC(F)F 169695689 RVXCJHVXGTUSRS-VQTJNVASSA-N 454.429 4.441 0 1 JIAF Nc1nc(-c2ccn3c(-c4cc(NC(=O)NCC(F)(F)F)ccc4F)cnc3c2)ncc1F 169704755 UQMOXUOCQDBFBR-UHFFFAOYSA-N 463.370 4.003 0 1 JIAF O=C(OCc1cn([C@H]2CN(C(=O)C3CCCCC3)[C@H](c3ccccc3)C[C@@H]2O)nn1)c1ccccc1 195387819 GMYBBXASCJFCTF-GSDHBNRESA-N 488.588 4.091 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Br)cc2)cs1 221664453 DIUJFHLCTQVPQN-HWWQOWPSSA-N 490.383 4.242 0 1 JIAF CC[C@@H]1O[C@@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@](C)(CC)[C@@H](OC(C)=O)C3=C3OC(=O)C=C1[C@@H]32 254194003 VYYRJRLCQZXBHV-MVHBINFHSA-N 458.551 4.228 0 1 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)c3ccco3)C2)c1 299877004 GOTFZFWCCXYKON-NLSFWIRASA-N 466.509 4.105 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OCCCO5)CC2)cc1 586954848 JGMMEWKSFIDLBN-UHFFFAOYSA-N 455.580 4.416 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4csc([C@H]5CCCO5)n4)[nH]c3c2)cc1 587017279 UPBKCIGNKCPCPD-LJQANCHMSA-N 456.549 4.347 0 1 JIAF CC(C)(C)OC(=O)N(Cc1nc2ccc(I)cc2[nH]1)C[C@@H]1CCCO1 587196769 BKTHDVHGZMWUIL-ZDUSSCGKSA-N 457.312 4.084 0 1 JIAF O=C(O)[C@@H]1CN(Cc2ccccc2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344924 OGCIKTFDZBCDAH-DPPGTGKWSA-N 461.489 4.236 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccc(O)cc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587406245 AOKGWEYOWUYJPD-MTICYMICSA-N 471.509 4.442 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1OCCC1OCCCO1)[C@@H](C2)C3=O 587417137 IYVDPMVLHSTMPJ-GAJHUEQPSA-N 475.335 4.478 0 1 JIAF COC(=O)C[C@@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587513848 LICWSXWOURJWGU-HFJWLAOPSA-N 457.567 4.480 0 1 JIAF CC[C@@H]1[C@H](C(=O)OC)[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587517063 GMBPLBRGGUSBDK-KCPMXOJXSA-N 457.567 4.478 0 1 JIAF COC(=O)[C@@]1(c2ccccc2Br)N[C@@H](C)Cc2ccc(F)c(Br)c21 587675478 BUUYMXNGZRJXTD-YPMLDQLKSA-N 457.137 4.302 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)N(C)C)c(Cl)c2)N1 587692674 HTACULTUJDHHAJ-PRWKNARSSA-N 455.755 4.332 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)CCC(=O)O)(c2ccccc2Cl)N1 587697923 PPULLJDUZPKXDW-XUSGNXJCSA-N 483.765 4.000 0 1 JIAF COc1cc(I)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587739253 UWFLQVAQVMXMBO-PWJLMRLQSA-N 477.115 4.220 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)NC(C)(C)C)cc2)N1 587837924 AHYFRNWXTKALLA-CWTRNNRKSA-N 455.393 4.289 0 1 JIAF CCc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1 653884611 GVBSYPNRBBBGNI-UHFFFAOYSA-N 464.961 4.131 0 1 JIAF CCOC(=O)[C@@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@@]1(C)NCCc2ccc(F)c(C)c21 962090329 IIORYNPTCJKYEJ-BWKNWUBXSA-N 495.580 4.225 0 1 JIAF COc1c([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc(I)c1F 962764330 LQDXXVWQHNLACN-ZFWWWQNUSA-N 479.211 4.174 0 1 JIAF C[C@@]1(c2scnc2C(=O)O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963026069 RQMUJYFLPUWGDS-XDHUDOTRSA-N 495.944 4.391 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1c(NC(=O)C(C)(C)C)ccnc1Cl)NCC21CCOCC1 963189754 QAOLPZDFICAADR-HXUWFJFHSA-N 474.001 4.478 0 1 JIAF CN1CCc2c(Br)cccc2[C@@H]1c1ccc([Si](C)(C)c2ccccc2CO)cc1 963278850 CQEVDBVCEXPUTG-VWLOTQADSA-N 466.495 4.341 0 1 JIAF CSc1cccc(N2C(=O)CN(c3cncc(C(F)(F)F)c3)C[C@@H]2C(=O)NC2CCCC2)c1 1772656584 KBCYHHLPELZAMN-HXUWFJFHSA-N 478.540 4.103 0 1 JIAF COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NC(=O)Cc5cccc(Cl)c5)c4F)nn3)cc12 1857545783 XTUAHPVXWFQDFX-UHFFFAOYSA-N 495.877 4.327 0 1 JIAF COC(=O)c1cc2c([nH]c3ccccc32)c([C@H](NCc2ccccc2)c2nnnn2C(C)(C)C)n1 1857607029 YAWBGOBOTSIYME-QHCPKHFHSA-N 469.549 4.123 0 1 JIAF CC(=O)OCC=C(C)CC[C@@H]1C(COC(C)=O)=CC[C@@H]2[C@@](C)(COC(C)=O)C(=O)CC[C@]12C 2356657687 QCUWSJLOVAEKSM-PZXVYJQKSA-N 462.583 4.340 0 1 JIAF COc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13150883 GOKBRPBNMBABHQ-RUZDIDTESA-N 494.548 4.137 0 3 JIAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@H](CC(=O)NCCc2ccccn2)C1 61923430 HCIDWYOOWKKNSM-QHCPKHFHSA-N 480.653 4.012 0 3 JIAF CCc1nc2ccc(C(=O)NCc3ccccc3OC)cn2c1N(CCC(C)C)CCN(C)C 61930395 OGGYROCWLUFYBU-UHFFFAOYSA-N 465.642 4.249 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079479 JDMWORKAIMWRIR-SONWIMMPSA-N 481.955 4.487 0 1 JIAF C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1)c1cccc2ccccc12 4381698 JYLNRQSZNGBBHM-CGHRXAFASA-N 480.568 4.307 0 1 JIAF Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1 13583514 PHZQHCMEUDDSTI-DQEYMECFSA-N 452.558 4.287 0 1 JIAF CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOCC(C)C)c(F)cc3F)c2c1C(C)C 13645276 CLLWYJDTUOAICZ-UHFFFAOYSA-N 475.496 4.369 0 1 JIAF CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1 13741878 NNRHZARVCNSZMA-UHFFFAOYSA-N 459.593 4.009 0 1 JIAF C[C@]12C[C@H](O)[C@H]3[C@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CF 28134863 OJKUREGQWWDLDK-PGRIBDMSSA-N 482.571 4.434 0 1 JIAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)Cc1cc(F)cc(F)c1 29564149 MBWNTPBKEROIEA-ZEQRLZLVSA-N 491.623 4.212 0 1 JIAF COc1cc2ncnc(Oc3ccc(NC(=O)NC(=O)c4c(F)cccc4F)nc3)c2cc1OC 35974553 IGGWQFFEYOUHMY-UHFFFAOYSA-N 481.415 4.074 0 1 JIAF COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5cccnc5)nc4c3)CC1)O2 49072765 LZHLQEZPYNHOMS-UHFFFAOYSA-N 468.513 4.274 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1C1CCC1 64548330 MRUOMBUQJJZSEI-UHFFFAOYSA-N 477.561 4.459 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82209404 GVXLCYLOZFSJLX-JOCHJYFZSA-N 474.586 4.146 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCc1ccccc1)[C@H](C)CO2 95688634 DDLXNYQUNGDADK-LOYIFYEOSA-N 495.664 4.474 0 1 JIAF CC(C)NC(=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO 95794051 QNAJOHJXYWJRCR-VWLOTQADSA-N 499.615 4.450 0 1 JIAF CO[C@]12CC[C@]3(C)[C@H](CCC[C@@]3([C@H](O)C[C@@H](CCOC(=O)c3ccccc3)CN(C)C)O1)C2 100803076 KGGQAIGGEXFULW-ROYHFNFSSA-N 459.627 4.264 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1 103251731 VITUDJAVASFPKN-DEOSSOPVSA-N 491.705 4.489 0 1 JIAF COC(=O)[C@@H]1C(=O)[C@H]2C(=NC(C)=C(C(=O)OCc3ccc(OC)cc3)[C@@H]2c2ccc(C)o2)C[C@@H]1C 138940205 RPWPMWOVCIVNCE-LLRMEMOYSA-N 479.529 4.167 0 1 JIAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(-n2cccn2)cc1 148391333 MIEGANLRVQXVHP-NRFANRHFSA-N 496.539 4.086 0 1 JIAF CNC(=O)c1c(-c2ccc(F)cc2OC)oc2cc3c(cc12)[C@@H](C)CCCN3S(C)(=O)=O 149649224 QOCUMWSHKSTIDA-ZDUSSCGKSA-N 460.527 4.270 0 1 JIAF CC(C)c1ccccc1S[C@H]1C(=O)C[C@@](CCCC(=O)N2CCNCC2)(c2ccccc2)OC1=O 169721697 LMPVWKYAIVRTNI-XCZPVHLTSA-N 494.657 4.284 0 1 JIAF CC(C)(NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)C(F)(F)F 212175781 WIRARMJUSJXOMO-UHFFFAOYSA-N 454.449 4.151 0 1 JIAF CCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)O 225131795 BPKHHGBBXZAZBF-CJAUYULYSA-N 486.996 4.460 0 1 JIAF CC(=O)O[C@@H]1[C@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@H](O)[C@@H]1O 254156421 PMIXPFOPJYZXRM-QDRVSNFUSA-N 476.610 4.453 0 1 JIAF O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 261147800 OFWNLCWKTRJZBM-AQYVVDRMSA-N 470.683 4.300 0 1 JIAF CN1CCN(c2ccc3nc([C@@H]4C[C@H]5CCCC[C@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)CC1 586960824 PATPZJITVVNDOK-WVQWTBLQSA-N 479.650 4.009 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C(=O)O)c(F)cc3[nH]2)C[C@H](C)O1 586967822 GQHRZSJTMXVQEE-STQMWFEESA-N 467.526 4.249 0 1 JIAF CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cs1 587013919 FKJOEIYRRZBEFH-UHFFFAOYSA-N 453.318 4.172 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2c3c(nc4cccc5c4c3-c3ccccc3C5=O)C[C@H]2[C@H]1C(=O)O 587104787 ITQQFJTULBVXMM-DGGJZMOXSA-N 456.498 4.406 0 1 JIAF COc1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2cc1F 587172938 NXZXWUPZCPQDQG-CQSZACIVSA-N 479.531 4.484 0 1 JIAF CCOC(=O)C[C@@]1(Cc2cc(F)c(Cl)nc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587425544 DURCSFAYQIVFLE-LRTDBIEQSA-N 454.281 4.218 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cc(O)ccc4OC(=O)[C@H]1[C@@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587453034 NCJIDHPFHYMTIR-PEWLRQCJSA-N 484.504 4.342 0 1 JIAF CS(=O)(=O)c1c(-c2ccc(C(F)(F)F)nc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622209 DXIBYDWVZFSDKP-UHFFFAOYSA-N 459.247 4.291 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCOCC2)(c2ccc(Br)cc2)N1 587676768 GFZZDZOVCQQDHC-SZNDQCEHSA-N 498.234 4.461 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)([C@H]2CN(C)CCO2)N1 587705180 XHVSSQJPJZIXGH-XMLVGPMBSA-N 453.783 4.350 0 1 JIAF C=CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@H](c2ccccc2)C1 621486023 ZPJPZBJLIIKUPK-DLBZAZTESA-N 454.470 4.103 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@@]21c2ccsc2CCN1Cc1cccn1C 962371721 HKNRVODKYDMZQQ-OAQYLSRUSA-N 458.381 4.112 0 1 JIAF Cc1cc([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(C)c1OCC(=O)NC(C)(C)C 962637345 RPTDPQLQYUDKQE-DYESRHJHSA-N 494.510 4.184 0 1 JIAF Cc1nc(COc2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)no1 963184781 UBJLNWFLMDKHJF-PKOBYXMFSA-N 467.831 4.318 0 1 JIAF CC(=O)Oc1ccc([C@]2(c3ccc(Cl)nc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963228201 NQGWWTOLPIIFCD-ZEQKJWHPSA-N 473.916 4.099 0 1 JIAF Cc1ccc(CCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@H]4C)CC3)s2)nc1 1857539515 JYZNZGFWMZHQSU-AUSIDOKSSA-N 493.681 4.124 0 1 JIAF CN1C(=O)C2(c3cc(F)ccc31)c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12 1857578307 LTPGPYFDKMMCFW-UHFFFAOYSA-N 467.408 4.455 0 1 JIAF C[C@H]1C=CCC(=O)OCCCCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1 1857596691 VKLQUSOGGCCWRJ-OOYKWLJTSA-N 487.600 4.362 0 1 JIAF CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)Nc3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 1857631933 TVFVXHAKQQIFNJ-QHCPKHFHSA-N 472.497 4.411 0 1 JIAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccc(Cl)cc1)c1ncc[nH]1 1857635024 LGFPYDWAGCMKMT-PDWGEAQMSA-N 484.943 4.438 0 1 JIAF O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(O)c3ncccc23)CC1 1857641982 ONAFPJZAMDJZOB-BJMVGYQFSA-N 452.352 4.061 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC(C)(C)O2 2487216 XQOTWOFJPWTZHB-VWNXMTODSA-N 482.621 4.277 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N1CCOCC1 4216466 YUHMFLKKVFHFQV-UXHICEINSA-N 453.377 4.330 0 1 JIAF COc1ccccc1CNC(=O)[C@H]1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 9251654 FCRJXYILILGJPQ-QHCPKHFHSA-N 469.589 4.200 0 1 JIAF CCN1CCC[C@H]1CNC(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1 13779662 GSFRIQFLKZOXIJ-VWLOTQADSA-N 464.654 4.010 0 1 JIAF O=C1[C@@H](Cc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N1CSc1nc2ccccc2o1 26280684 DRSMPZCIYBFYPF-OAQYLSRUSA-N 479.583 4.078 0 1 JIAF O=C(O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(CO)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 28343290 OQITXJWQXJJLAN-SFTDATJTSA-N 485.323 4.447 0 1 JIAF CN(C)C[C@@H]1CCn2cc(c3ccccc32)[C@H]2C(=O)N=C(O)[C@@H]2c2cn(c3ccccc23)CCO1 29061549 DRIXYLZMWNQAEJ-FMLDBKJISA-N 470.573 4.311 0 1 JIAF CCO/C(O)=C1\C(COCCCN(C)C)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 29463848 XWQDOIKQJOXMTM-SSRRSSPNSA-N 450.963 4.100 0 1 JIAF COc1cc(C2=NN(C(=O)Cc3ccccc3)[C@@H](c3ccc(O)cc3)C2)c(C)cc1OCC(=O)O 35002974 MGJWOKOTMIGJHQ-HSZRJFAPSA-N 474.513 4.093 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C)c3)c3ccccc23)CC1 35242640 QSNIDHPXWJGJKF-UHFFFAOYSA-N 493.629 4.470 0 1 JIAF O=C1[C@H]2[C@@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 36187771 SBJVGEUWCALWNH-ZIIYYELXSA-N 477.571 4.419 0 1 JIAF CCO[C@@H](Cc1cccc(C2=NO[C@H](c3ccc(I)cc3)C2)c1)C(=O)O 40939797 MEYWXOFHDKSPPL-OALUTQOASA-N 465.287 4.189 0 1 JIAF CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc1 43741273 IDZGCRJCHQXFPW-ZJSFPPFMSA-N 457.574 4.155 0 1 JIAF biogenic O=C1COC2(CN1[C@H]1CCN(Cc3ccc(O)cc3Cl)C1)c1ccccc1-c1ccccc12 45316347 OOECQECFBDRDPB-IBGZPJMESA-N 460.961 4.403 0 1 JIAF CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)c(Cl)c3)c2)cc1 45339231 DXAVMMHZLHOUCW-UHFFFAOYSA-N 479.968 4.075 0 1 JIAF COc1cccc(OC)c1[S@@](=O)CCNCCOc1ccccc1OCc1ccccc1 64287034 WGUPOYKGWRBZNW-JGCGQSQUSA-N 455.576 4.059 0 1 JIAF O[C@H](CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1 64527393 WCPUZUMGETWWNL-OAQYLSRUSA-N 460.603 4.357 0 1 JIAF O=C(NC1CC1)c1ccc(OC[C@H]2C[C@@H]2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F 71333755 HGXIXRDSWVTXLX-DLBZAZTESA-N 458.965 4.483 0 1 JIAF CN(C(=O)Cc1ccc(F)cc1C(F)(F)F)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1 71334212 ZEBMQGQRJGYTJJ-MRXNPFEDSA-N 462.443 4.442 0 1 JIAF O=C(N[C@H](COCc1ccccc1)C(=O)NCc1ccco1)c1csc(Nc2ccccc2)n1 82085969 VILSZEWNSWUPDE-OAQYLSRUSA-N 476.558 4.111 0 1 JIAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)no1)C(=O)O 84714621 MDLMHKPRVOSPGO-IBGZPJMESA-N 458.421 4.103 0 1 JIAF Cn1nncc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl 95583876 NLBWWDKQTSLTKF-UHFFFAOYSA-N 483.909 4.463 0 1 JIAF COc1ccc(Nc2nnc(CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)s2)cc1 95593682 ZAALVSBXCWJMGQ-UHFFFAOYSA-N 471.542 4.286 0 1 JIAF CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95872648 BBROUNWBLSFMDY-SWYRRKHMSA-N 482.621 4.436 0 1 JIAF O=C(CCCOc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Br)cc2)CC1 96271525 OFHHZLOUFGBSEO-UHFFFAOYSA-N 486.362 4.225 0 1 JIAF COc1cc(C(=O)N[C@H]2CCN(Cc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 103225544 NKQSGZGPLCEBSC-FQEVSTJZSA-N 458.484 4.212 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104267830 ZZOBKAKIAWVEQU-DHIUTWEWSA-N 467.029 4.247 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)cc31)[C@H]1CC[C@H](C2)N1 113218768 RZCGSPTVTKXKQB-RDTXWAMCSA-N 451.452 4.154 0 1 JIAF O=C(Nc1nc2ccc(F)cc2s1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1 138803796 IBYZCAQZKIDLSH-OAHLLOKOSA-N 468.913 4.002 0 1 JIAF CN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(Br)cc3)cc21 169309895 NXRNOJKUXYWBIA-GDLZYMKVSA-N 469.360 4.136 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCF)C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 169360588 BNEYLUYLEILILO-GBQNYCKYSA-N 460.549 4.016 0 1 JIAF O=C1Nc2ccc(F)cc2C12c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12 169599291 WCRVPFGTTAHAPE-UHFFFAOYSA-N 453.381 4.431 0 1 JIAF CC(C)C(=O)NC[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207137455 BRDADHQPYRUNIN-GFCCVEGCSA-N 453.593 4.215 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 253633440 MQZAVTQSNLATIC-YIZUCYOUSA-N 477.645 4.117 0 1 JIAF CC[C@@H](C)OC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1 473117378 ZCVGUOHAEJQFRY-LJQANCHMSA-N 492.624 4.009 0 1 JIAF O=S(=O)(O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1 587120698 SZVUKNGNORSXMN-UHFFFAOYSA-N 459.409 4.205 0 1 JIAF O=S(=O)(NCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)c1ccc(F)c(F)c1F 587134681 VBDFCHRRXRWYLR-UHFFFAOYSA-N 459.755 4.011 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@]2(CCNC2)C1 587333809 CULGYBVEPJTOFK-GDKKVTFASA-N 482.552 4.250 0 1 JIAF C[C@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585524 FIQALYCCVCIFQI-SQJMNOBHSA-N 458.426 4.134 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587682983 MQGUISLHKFDOLH-DCXZOGHSSA-N 470.136 4.089 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\N2CCC(C(=O)O)CC2)(C(F)(F)F)N1 587705769 MZWSHCWTTIHJSA-BFOJIMFASA-N 465.285 4.190 0 1 JIAF CCOC(=O)COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587798817 ZLQHUSAZBKZCPL-GTJPDFRWSA-N 452.320 4.162 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(CCN(Cc4ccccc4)CC3(F)F)N12 962667276 NKTDCSWUEAYBCO-JWQCQUIFSA-N 451.517 4.070 0 1 JIAF CC(C)OC(=O)Cn1cc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21 962669634 QBAZEJAFFBPRNZ-LBNVMWSVSA-N 471.557 4.329 0 1 JIAF Nc1nc(-c2c[nH]c([C@@]3(C(Cl)(Cl)Cl)NCCc4c(C(=O)O)cccc43)c2)cs1 963132693 RVSKRRDMWGLILV-KRWDZBQOSA-N 457.770 4.178 0 1 JIAF CCOC(=O)c1nc(C)sc1[C@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963141046 OIWPVINCDWZSMI-SANMLTNESA-N 495.601 4.190 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C[C@@H](c2ccccc2)Cc2nc(O)c(C(=O)O)cc21 963634643 LBFHKXRBUMFGNO-KDGKORCUSA-N 460.530 4.010 0 1 JIAF COc1cc(C(=O)N[C@H](c2nc(C(=O)NC3CCCCC3)cs2)C(C)C)cc(OC)c1OC 1772607897 QKGXOXIIASXZPV-FQEVSTJZSA-N 475.611 4.359 0 1 JIAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)C1 1772627448 PFKBFIRSOSQBAI-HXUWFJFHSA-N 454.534 4.004 0 1 JIAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(C(=O)NC(C)C)ccc3F)cc1CC2 1772628740 RCKHMTWRTHQPGX-UHFFFAOYSA-N 459.521 4.397 0 1 JIAF Cc1cc(-c2cc(S(=O)(=O)NC(C)(C)C)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12 1857561691 HMRYGBJWGONTHW-UHFFFAOYSA-N 488.516 4.145 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc(C)c1)CC2 1857755130 IZTSHQICFGHCAL-NRFANRHFSA-N 475.541 4.474 0 1 JIAF Cc1noc(C)c1-c1ccc2nc(N3CCN(C)CC3)[nH]c(=NCc3cccc(Cl)c3)c2c1 1857774536 JRHBUWGROINRFO-UHFFFAOYSA-N 462.985 4.341 0 1 JIAF COc1c(N2C[C@H]3CCCC[C@H]3C2)c(F)cc2c(=O)c(C(=O)N3CCSC3)cn(C3CC3)c12 1911574524 AMFNITZIRFYQBM-IYBDPMFKSA-N 471.598 4.257 0 1 JIAF COc1ccc(-c2c(C)nc3c(N4CC[C@H](NC(=O)Oc5ccccc5)C4)cc(C)nn23)cc1OC 1911584312 FRUASAKWCGALLP-FQEVSTJZSA-N 487.560 4.398 0 1 JIAF CC(C)(O)[C@H]1CC[C@@]2(CO)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@@]34C)[C@H]12 2356395223 NLPJYKHHHISYNB-JMDQWSNYSA-N 492.741 4.135 0 1 JIAF COc1cc(CNC(=O)Nc2nc([C@H](N)CCc3ccccc3)cs2)cc(OC)c1OC 61908407 KMHWICBKLVVYNI-QGZVFWFLSA-N 456.568 4.123 0 3 JIAF O=C(N[C@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2cccnc2)cc1)c1cccc(F)c1 95797974 DXZZPQSXNZYESD-VFHRMQJUSA-N 490.575 4.316 0 3 JIAF c1ccc2cc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3cc2c1 96170010 YKFITDVTDUOHEH-UHFFFAOYSA-N 482.573 4.355 0 3 JIAF CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 2486652 JDCNTWZJKITOFR-DEOSSOPVSA-N 478.637 4.346 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC(C)(C)O2 2487218 XQOTWOFJPWTZHB-ISKFKSNPSA-N 482.621 4.277 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCCCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 13827905 NJVYRGAWHHHNQG-QVNMXXJYSA-N 495.572 4.032 0 1 JIAF CCOC(=O)[C@H](C)Oc1ccc(-c2coc3cc(O[C@H](C)C(=O)OCC)ccc3c2=O)cc1 13864264 FTCPNXKMLMLOQI-JKSUJKDBSA-N 454.475 4.121 0 1 JIAF CCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]12C 14776654 BHWDNTPSMMOPFL-NISDVCPNSA-N 488.577 4.126 0 1 JIAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1 29125725 JUBBNHGBNYSGEP-UHFFFAOYSA-N 477.841 4.299 0 1 JIAF CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sc(Br)c(Br)c2[nH]1 36177516 BNMZOJKJQCIHPW-LBPRGKRZSA-N 499.228 4.184 0 1 JIAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)([C@@H]2CCCC[C@@H]2O)CC1 40874022 LJAKXRVZCGXZJI-QUCCMNQESA-N 491.481 4.096 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)cc1 84727408 WDFFLXFFHBJWEL-QHCPKHFHSA-N 472.936 4.380 0 1 JIAF COc1cc(/C=C/C(=O)OCCCCCCO[N+](=O)[O-])ccc1OCCCCCCO[N+](=O)[O-] 84742317 QSOHSXFBQHBJNA-ACCUITESSA-N 484.502 4.168 0 1 JIAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccc(Cl)cn2)C1 95575311 NNQSFKVBQOGMBR-SPHVMLLUSA-N 475.980 4.253 0 1 JIAF O=C1N[C@H](Cc2ccccc2)COCc2cnnn2CC[C@@H]1Cc1ccc(-c2ccccc2)cc1 95661524 VFADCRLOJDACES-KAYWLYCHSA-N 466.585 4.452 0 1 JIAF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95874642 MQBPPPRPTBCWMV-TWJOJJKGSA-N 460.553 4.344 0 1 JIAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C5=CCCCC5)cc4)[C@H]3C2)c1 95875736 AENQTXQVUORUCX-JCYYIGJDSA-N 496.673 4.266 0 1 JIAF CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)CC2)CC1 101091612 OCDNDDLEORDHLQ-RQNOJGIXSA-N 471.667 4.027 0 1 JIAF CC#CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 113845061 KEOXYNOFRLIAAM-IBGZPJMESA-N 452.518 4.055 0 1 JIAF O=C(C[C@@H]1C/C=C\CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 169361752 VJOZJBFMGBVMBJ-QIVLICGLSA-N 468.981 4.493 0 1 JIAF O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 169697673 AMZWCCRFPBPFAY-UHFFFAOYSA-N 492.630 4.317 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314 253633439 MQZAVTQSNLATIC-UWGZYQFOSA-N 477.645 4.117 0 1 JIAF CC(=O)N1CCC[C@H](CNc2cccc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)n2)C1 261109207 HTJYHEWVSQAGNH-GUDVDZBRSA-N 457.022 4.149 0 1 JIAF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299882432 PSSJOCNSEWDUHG-AYCKEJKLSA-N 497.548 4.057 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@@H](C)O1 586967791 FIKPSMYSBHBELH-TXEJJXNPSA-N 475.500 4.172 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587001662 OVQLFFWSYFOFAH-YVMONPNESA-N 492.395 4.298 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587140693 IVVROQNOQZCYAD-ROUUACIJSA-N 453.927 4.145 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(F)c(Br)c2[nH]1 587185212 ZJMAJIXFOVLERL-NSHDSACASA-N 460.088 4.312 0 1 JIAF O=C(c1cnn2c1NC(=C1CC1)C=C2C(F)(F)F)c1c(CO)oc2cc(Br)cnc12 587277071 YLSFCTUYGQXNNL-UHFFFAOYSA-N 481.228 4.387 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1c(I)c(OC)nc(OC)c1OC)CC2=O 587472602 RWDAKFIQSYVGJU-AWEZNQCLSA-N 499.301 4.077 0 1 JIAF CCOc1ccc(-c2nn(C(=O)C3CN(C(=O)OC(C)(C)C)C3)c(=O)c3ccccc23)cc1OCC 587669671 LTDNNDOWTIPOHM-UHFFFAOYSA-N 493.560 4.368 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCN(C)CC3)n(C)c3ccccc23)N1 587769140 XGQPCBWINUXSLU-CMJOXMDJSA-N 471.418 4.455 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cc3ccccc3o2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587832180 ZDZCQFFUMUMEFP-YTEVENLXSA-N 460.299 4.244 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)N(C(C)C)C(C)C)cn1 587869133 CHDZDNPMQYXVQP-UHFFFAOYSA-N 483.516 4.164 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(Cn2nc(C)c(Br)c2C)n1 587869356 HYXHIQCFQFEHAL-UHFFFAOYSA-N 487.333 4.055 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2cc(OCC)c(C(=O)O)cc2Cl)c1OCC 587939680 DTERDKQUCXYLFX-UHFFFAOYSA-N 497.928 4.378 0 1 JIAF COc1cccc(-c2cc(O)n(-c3nc(S)ncc3C(=O)Nc3cccc(F)c3)c2O)c1 587944604 FFRSLMNPIOFQIZ-UHFFFAOYSA-N 452.467 4.034 0 1 JIAF CN1CCN(C(=O)c2cccc(-c3cnc4cnc(-c5ccc(OC(F)(F)F)cc5)cn34)c2)CC1 653754911 LNOMGGDLKDODMS-UHFFFAOYSA-N 481.478 4.350 0 1 JIAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)c1cccc(F)c1 653849893 NAMHUPSTGXJBQO-UHFFFAOYSA-N 497.462 4.328 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ncccc23)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645973 UABBQFARZRQOJW-RBISFHTESA-N 452.558 4.117 0 1 JIAF O=C(O)CCC[C@]1(c2ccc(Cl)c(F)c2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962648294 ZIVVMAFUIIRTAV-MGPUTAFESA-N 475.822 4.475 0 1 JIAF COCCNC(=O)COc1ccc(Cl)cc1[C@H]1c2ccsc2CCN1Cc1ccco1 962700868 CLMQDGCRPQVTSI-HSZRJFAPSA-N 460.983 4.284 0 1 JIAF COc1ccc(OC)c([C@@]2(c3ccc(C)nc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962711735 SUWSVCHWRCMLFI-URXFXBBRSA-N 490.453 4.456 0 1 JIAF COc1ccc2c(c1OC)[C@H]([C@@H]1CCSC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805719 FNTKLJQPNXCNIS-ZHRRBRCNSA-N 450.560 4.247 0 1 JIAF Cc1cccc2c1[C@@](C)(c1cccc(-n3ccnn3)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863323 TTXFQBXZQRWCLR-QFQXNSOFSA-N 462.550 4.476 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN2C[C@@H](F)C[C@@H]2C1 1772608452 WVGGOYFEVTXPEO-DLBZAZTESA-N 460.431 4.309 0 1 JIAF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cn(-c3ccccc3)nc1-c1cccs1)N(c1ccccc1)C=N2 1772655984 GXINPGQYNXCZIP-DEOSSOPVSA-N 494.580 4.268 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3CCN2CCCCCC(=O)O)OCCO4)cc(OC)c1OC 1857635794 VXPHTXBXLFWNBP-RUZDIDTESA-N 471.550 4.076 0 1 JIAF Fc1cccc(-n2cnc3c(NCc4nc5ccc(F)c(F)c5[nH]4)nc(N4CCSCC4)nc32)c1 1857762280 HORCGIKGXNLNLE-UHFFFAOYSA-N 496.522 4.274 0 1 JIAF Cc1cc(Br)c(N=c2[nH]c(Nc3ccc(F)cc3)nc(=N)[nH]2)c(Br)c1 1857768614 CDIUTAQSUMDBBC-UHFFFAOYSA-N 468.128 4.166 0 1 JIAF CCO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](OC(=O)c5ccccc5)[C@H](C)C[C@@]4(O)C(=O)[C@@]13C)C2(C)C 2356434604 XSRBDRDDYZWSTJ-XCCBCMGASA-N 484.633 4.026 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)c4cnccn4)C=C3C)o2)cc1 2356755604 ZKPVBFKAHBXQCO-TUNNFDKTSA-N 461.566 4.362 0 1 JIAF CC1(C)C[C@H](O)[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5C[C@H](O)[C@@]43C)[C@H]2C1 2356779014 JGMQCDPAOXLHEF-RFSZBESWSA-N 490.725 4.054 0 1 JIAF COc1ccc([C@@H](CC(=O)N2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1 13661325 LGAWCDWXHZZKRH-XMMPIXPASA-N 476.573 4.289 0 3 JIAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]21CC 15936620 JDZLAFUYROQGNV-KYCQWFEFSA-N 499.489 4.307 0 3 JIAF CC(C)N1CCC(C(=O)Nc2c(O)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)CC1 594981 CSCHFAMAQJODMA-UHFFFAOYSA-N 451.354 4.405 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC 769088 NXOHXLXEMVYLDO-GMAHTHKFSA-N 495.963 4.356 0 1 JIAF CC(C)[C@H](c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 13761718 VDVDBLXUHMXJMB-JOCHJYFZSA-N 485.606 4.327 0 1 JIAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C3C=CC=C[C@H]3N(C)C(=O)[C@@H]2C(=O)O)cc1 26575659 XZAPETFYSPSINT-ZJSXRUAMSA-N 468.557 4.080 0 1 JIAF COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N(C)C(=O)C(F)(F)F)CC2 27652493 DYLDYPPXNMKHPX-AWEZNQCLSA-N 469.481 4.167 0 1 JIAF COc1cccc2c1O[C@H](c1ccc(OC3CCN(C4CCC4)CC3)cc1)[C@@H](C)S2(=O)=O 43018537 NCWCOECPJGISBA-OSPHWJPCSA-N 457.592 4.387 0 1 JIAF CS(=O)(=O)c1ccc([C@@H](CC2CCOCC2)C(=O)Nc2nc3cc(F)ccc3s2)cc1 49808062 CRWYUEYVGMOMFQ-GOSISDBHSA-N 462.568 4.378 0 1 JIAF CCCN[C@H]1COCCN1c1nc(N2CCCc3ccccc32)nc(N2CCCc3ccccc32)n1 58603025 ASSLPENHMGUHSU-RUZDIDTESA-N 485.636 4.203 0 1 JIAF Nc1ccccc1CNC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081286 FBGCZJVFNYZAGW-QFIPXVFZSA-N 454.530 4.246 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82198435 TUMAXTSYXMYRBE-NBAIASGUSA-N 494.632 4.123 0 1 JIAF O=S1(=O)N=[S@@](c2ccc(Br)cc2)c2ccc(NS(=O)(=O)c3ccccc3)cc21 95563676 ZXSXVMOHFUGVOY-AREMUKBSSA-N 497.417 4.172 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CCN(CC2CC2)CC1 95661307 WQJUCIUXIHDDDG-AREMUKBSSA-N 489.660 4.488 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@@H]1C 95689594 PRIYVIVOOHHDTI-GOHWNWGWSA-N 497.636 4.164 0 1 JIAF CCC(CC)NC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1 96273920 KZXBIVBKOGDNQW-UHFFFAOYSA-N 466.542 4.303 0 1 JIAF COc1ccc(-c2csc(NC(=O)c3ncn(C)c(=O)c3OCc3ccccc3)c2)cc1OC 96282720 UAHQJFYJYBLXFQ-UHFFFAOYSA-N 477.542 4.357 0 1 JIAF O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@H]2C5 100861984 LEZJEUHTDDKUOY-ZHUHGPEMSA-N 489.015 4.311 0 1 JIAF CNc1nc(NCCCN(C)C)c2sc(-c3ccc(S(C)(=O)=O)cc3C(F)(F)F)cc2n1 103263105 SEUVROHIAFZVTE-UHFFFAOYSA-N 487.573 4.186 0 1 JIAF CC(C)N1C(=O)[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)S[C@@H]1c1ccccc1 103270038 KVNRSIQTHSNGTF-JYFHCDHNSA-N 492.645 4.466 0 1 JIAF NC(=O)c1cc(-c2ccc3sccc3c2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12 113209386 IXBFYCPOZYPTGD-UHFFFAOYSA-N 456.527 4.169 0 1 JIAF O=C(N[C@H]1C[C@H](c2ccc(OC(F)(F)F)cc2)CN(C(=O)c2ccncc2)C1)c1ccccc1 113933361 YHBFUBBSDRODTK-SFTDATJTSA-N 469.463 4.409 0 1 JIAF Cc1cc(F)ccc1-n1nc(C2CCN(C(C)C)CC2)cc1NC(=O)c1cnn2cccnc12 145867563 MZJRKZYTXZZDNO-UHFFFAOYSA-N 461.545 4.203 0 1 JIAF O=C(NCCOc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1)OCc1ccccc1 164827381 GOPRTVXQFGFZMK-UHFFFAOYSA-N 454.490 4.320 0 1 JIAF O=C(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCOCC1)C2 169710332 TXFLNOPTEGFOID-ZILOHOTNSA-N 465.560 4.072 0 1 JIAF CCOC(=O)[C@@H]1C(C)=NC(Cn2ccnc2)=C(C(=O)OC)[C@H]1c1cccc(C(F)(F)F)c1Cl 169712723 GBNVWFZKIPHTGF-SJORKVTESA-N 483.874 4.420 0 1 JIAF O=C(C[S@](=O)C(c1ccccc1)c1ccccc1)N1CCN(CCCc2ccccc2)CC1 224986992 XKMVRRAMCQYRRJ-XIFFEERXSA-N 460.643 4.302 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)N(C(=O)c2cccnc2SC)C1 299873629 ACHCJBZQMFJWRA-DHNHVGITSA-N 473.683 4.390 0 1 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 299882508 PWGWENSINLYWEH-MHBGZZOHSA-N 494.632 4.040 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C)c(Br)cc2[nH]1 586937609 QTGKAYMABNYURN-HNNXBMFYSA-N 454.415 4.407 0 1 JIAF CCS(=O)(=O)c1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 587091423 KCQXSXMDMWYTCC-UHFFFAOYSA-N 491.532 4.162 0 1 JIAF O=S(=O)(c1ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2c1)N1CCOCC1 587145620 OLQPIBQTMRXBNF-UHFFFAOYSA-N 455.486 4.196 0 1 JIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587223106 AAHGBBNOAOPERN-JTQLQIEISA-N 458.234 4.308 0 1 JIAF COc1cc2c3c(c1)O[C@](c1cccc(S(C)(=O)=O)c1)(c1cc(F)ccc1F)[C@@H](C2)C3=O 587422226 CHIIUAGKOLMNKM-YADARESESA-N 456.466 4.068 0 1 JIAF COc1cc2c3c(c1)O[C@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)cc1F)[C@@H](C2)C3=O 587428150 XGRKOUCCQRBMLH-YADARESESA-N 456.466 4.068 0 1 JIAF O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587532236 JTYWKUUAAKCFSO-HHHXNRCGSA-N 456.450 4.128 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCCCC2)nc2ccccn2c1=O 587589005 MNODCPNIZDDLBB-OFVILXPXSA-N 469.497 4.093 0 1 JIAF CCOC(=O)COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587598867 YRODVEYJKITSQQ-RCZVLFRGSA-N 450.443 4.046 0 1 JIAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587702055 CQXVWQQNZBSNNA-GYOMEYDRSA-N 454.258 4.364 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(OC(F)F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587722006 XKIBYLFBBBMPMW-FIKIJFGZSA-N 486.284 4.365 0 1 JIAF COc1ccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587739536 AMQSMEILKDBOSR-GTJPDFRWSA-N 451.336 4.384 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(C(=O)O)c1N 587747282 PJPZBKQCMJCADG-BUBHHJDNSA-N 481.321 4.239 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587771001 UTLWXJPIUMCUIG-QKKBWIMNSA-N 476.390 4.386 0 1 JIAF COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1F 653691042 AEXUAHIBNSABRV-VWNXMTODSA-N 453.466 4.396 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C[C@](C)(C(=O)O)c3ccc(Br)cc31)N(C)[C@@H](C)C2 962571074 OPGYOZWQYIGTBE-IXHHGASFSA-N 460.368 4.332 0 1 JIAF CCC(=O)OC1=C(C)OC=C[C@@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962642366 ZAMOQQNLHHRIKQ-UQBPGWFLSA-N 471.506 4.060 0 1 JIAF COc1cc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(Cl)cc1OCC(=O)O 963190574 WQEXMSIJPMVPRX-KZULUSFZSA-N 494.249 4.173 0 1 JIAF COc1ccc(C2=C(C)Oc3cc(O)ccc3[C@]23N[C@H](C(=O)O)Cc2ccc(O)c(C)c23)cc1OC 963522689 GDYKMWUQMLARDM-WTYVLRPYSA-N 489.524 4.090 0 1 JIAF CON(C)C(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)cc1F 1772580693 XRZWFUAXYKKTQC-UHFFFAOYSA-N 459.518 4.157 0 1 JIAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772584934 HTIKVUJUEFTUFL-SBUREZEXSA-N 466.532 4.493 0 1 JIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCCN)c3)cc2NC(=N)C1 1772611275 NIAJGVXEDYTQBH-UHFFFAOYSA-N 462.598 4.050 0 1 JIAF CO[C@@H]1CC[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1 1772617497 ZPOCWOPPQUMNCW-NHCUHLMSSA-N 475.593 4.021 0 1 JIAF C[C@H](O)[C@@H]1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1 1857544005 UHYKZYJARCEKRQ-DZGCQCFKSA-N 472.941 4.042 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5cccc(F)c5)c34)C2)cc1 1857549588 UKPVHEKJHOLQFU-UHFFFAOYSA-N 470.551 4.330 0 1 JIAF Cn1cc2c(n1)CCC[C@@H]2N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1 1857639869 QFPZYAHHNKMSAE-SFHVURJKSA-N 462.545 4.119 0 1 JIAF CC[C@@]12C(=O)N(c3cccc(C)c3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12 15936618 MTFJVGMBGIUMBJ-SOLZYKTISA-N 489.572 4.076 0 3 JIAF C[C@]1(C(=O)NCc2ccccc2Br)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61906238 JPIMFLABPNHZTP-OAQYLSRUSA-N 461.787 4.442 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)cc1OC 772752 LDNBYZLHHFYRBS-FYYLOGMGSA-N 454.910 4.401 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)C1 4208505 VUMDQGAMUJATPM-NSHGMRRFSA-N 459.930 4.150 0 1 JIAF CC1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)CC1 4793208 OQOZAGVTHHYMOT-KAYWLYCHSA-N 472.633 4.327 0 1 JIAF O=C(C1CCCC1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1 13528085 LBGXXEIDBSNVNA-ZEQRLZLVSA-N 464.606 4.414 0 1 JIAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(C[C@@H](N)C(=O)O)cc3)nc21 28341614 JWSAVLRUWFUVLH-GOSISDBHSA-N 484.343 4.000 0 1 JIAF CN1C(=O)C(c2c[nH]c3ccc(Br)cc23)=C(c2cn(CCCN)c3ccccc23)C1=O 29125120 TVRYIMJKOGUUPN-UHFFFAOYSA-N 477.362 4.143 0 1 JIAF COc1ccc(NS(C)(=O)=O)cc1CN1CCC(=O)[C@@H](C(c2ccccc2)c2ccccc2)C1 34000600 OUZIRKFLOMRWDA-DEOSSOPVSA-N 478.614 4.290 0 1 JIAF Cc1c(CC(=O)O)c2ccc(Cl)nc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F 35985058 OBVVFBINKAZBAI-UHFFFAOYSA-N 460.861 4.096 0 1 JIAF Cc1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)O[C@@](C)(CO)C3)nc1 43174235 CCFYJFIRLYYRLS-HHHXNRCGSA-N 491.519 4.106 0 1 JIAF COc1cc2nc(N3CCC(Cc4ccccc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130265 VMNYKTSDZGVSTR-JOCHJYFZSA-N 489.620 4.187 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccc(O)c2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184860 RHQTVFPLRWKYTR-UHFFFAOYSA-N 476.968 4.477 0 1 JIAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@@H](C(C)C)N3)cc1 82224284 ROJSDCLWUMVNTD-FQEVSTJZSA-N 489.403 4.436 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 95681113 JIQMGVTUKPZWRD-RRQZXNHTSA-N 485.600 4.180 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C 95690695 PRTUIZBAVMDHAZ-NOMHHCBYSA-N 493.648 4.084 0 1 JIAF CCCC(=O)N1CCC2(CC1)CN(C(=O)c1ccc(F)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868709 FPDPASWIZYFWCD-QHCPKHFHSA-N 493.579 4.165 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873437 WHMKUWVXPXONRZ-HZFUHODCSA-N 476.642 4.108 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95875057 VWCOJRBUHKJSJY-OZNIXHKMSA-N 494.632 4.247 0 1 JIAF CC(C)[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 100829786 LLFIMDUWAVPJEJ-ZTPSCYPASA-N 464.687 4.419 0 1 JIAF endogenous,in-man Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@](c4cccc(F)c4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 101154101 AOTOOIFRWJPXJS-OUIUGUIISA-N 487.593 4.339 0 1 JIAF Cc1nc2ccccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 103246347 QABFTVHENPQHIO-UHFFFAOYSA-N 479.465 4.168 0 1 JIAF Cc1ccc(Cc2ccc(Oc3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)cc2)cc1 103301440 YUMZDTJNBVLMCR-RUZDIDTESA-N 471.490 4.110 0 1 JIAF Cc1c([C@@H](c2ccc3c(c2)OCO3)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 103948942 HPMAXBRDUVCCDM-XMMPIXPASA-N 482.492 4.205 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)CN1CCC[C@@H]1C2 113109304 ORBROWFOMROCDR-GOSISDBHSA-N 462.500 4.102 0 1 JIAF CCCc1c(-c2nc(-c3ccc([C@@H](O)CN4CC[C@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1 115600194 FTIRVEBTARAWRH-UNMCSNQZSA-N 488.544 4.451 0 1 JIAF N#Cc1ccc([C@H](CC(=O)O)NC(=O)c2nc(C#N)c3cc(Oc4ccccc4)ccc3c2O)cc1 146708558 PBGXTOQPTZOOLG-QFIPXVFZSA-N 478.464 4.422 0 1 JIAF O=C1OC[C@H](c2ccccc2F)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 165156629 LQVBWOWJRUSURM-LJQANCHMSA-N 459.416 4.158 0 1 JIAF C[C@@H]1C[C@]2(CCN1[C@@H]1CCCC[C@@]1(O)c1cccc(F)c1)C(=O)NC[C@@H]2c1ccc(F)cc1 169361872 FEJOUUANXZMYSD-MQWSOPDOSA-N 454.561 4.479 0 1 JIAF COc1cc(-n2cc(O)n(-c3ccc(-c4ccccc4)cc3)c2=O)ccc1OCCN1CCCC1 169719955 XFNVUYJTEQYPSG-UHFFFAOYSA-N 471.557 4.484 0 1 JIAF COc1ccc([C@@]2(O)c3c(ccc(/C=C\[C@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@H]2OC)cc1 215152733 CVWJKBJRSZXDIW-UTPWRZCBSA-N 467.562 4.212 0 1 JIAF Cc1cc(Br)ccc1-n1cccc1-c1nc2c(S(=O)(=O)N(C)C)cccc2[nH]1 586981014 JHQYLHNZASHFMP-UHFFFAOYSA-N 459.369 4.342 0 1 JIAF NC(=O)c1cccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 587087752 GEJQCGSVGFPCDI-IVBXAVHNSA-N 472.376 4.064 0 1 JIAF O=C(NCc1nc2c(Br)cnc(Br)c2[nH]1)c1cccc(C(F)(F)F)c1 587111632 NLKSDCRHUWIVEB-UHFFFAOYSA-N 478.066 4.432 0 1 JIAF CCC[C@@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587448990 NZHHUTFZTMJXFP-BWKNWUBXSA-N 451.544 4.485 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517428 MYDHDCKHRSPBRD-CUNXSJBXSA-N 463.530 4.101 0 1 JIAF CN(C)/C=C/[C@]1(c2cccc(Br)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539273 DXOYLIXWCNUWHZ-FJYVLNHRSA-N 467.319 4.482 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CN1CCOCC1)c1ccc(Br)cc1 587545494 MWGTVNAMBNLAGW-DHLKQENFSA-N 496.357 4.344 0 1 JIAF COC(=O)C1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587584409 XSOWOXBKCVANJG-BVAGGSTKSA-N 459.498 4.485 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccccc2C(F)(F)F)N1 587715181 WWKSCALPDHDYSV-ADLMAVQZSA-N 480.321 4.429 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587736082 YTOZFNNGLNXFEX-FATZIPQQSA-N 478.381 4.194 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(=O)N3CCOCC3)c3ccccc23)N1 587765628 KVYLZPNLDWHKQC-MYYSRTQBSA-N 486.385 4.025 0 1 JIAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587770540 QSGZJXJDPAGBHN-ODIUBACGSA-N 485.394 4.280 0 1 JIAF c1ccc(-c2csc3ncnc(N4CCC(COCCN5C[C@H]6C[C@H]5CO6)CC4)c23)cc1 653756190 FFEGRFNATRCUQE-LEWJYISDSA-N 450.608 4.064 0 1 JIAF CC(C)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1 653841630 DGTREGXOFARCHY-UHFFFAOYSA-N 476.625 4.163 0 1 JIAF Cn1cccc1CN1CCc2sccc2C12CC(C(=O)N1CCC3(C1)SCCS3)C2 962373396 LRNJVLIMZBCDSD-UHFFFAOYSA-N 459.706 4.159 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1ccnn1Cc1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623497 DTKGWTBDTNNOQW-ZEQRLZLVSA-N 475.545 4.470 0 1 JIAF CCOC(=O)c1ccc([C@@]2(C(=O)OCC)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962949928 DHMNMMICGSVSAJ-RUZDIDTESA-N 491.506 4.340 0 1 JIAF CCOC(=O)[C@@]1(c2ccc(CC)cc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963135896 DGPHUDRNBLPHBT-GDLZYMKVSA-N 488.584 4.354 0 1 JIAF COC(=O)N[C@@H]1C[C@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772573958 UBCQYTUWXPGQFE-GHTZIAJQSA-N 481.936 4.425 0 1 JIAF CN(c1ncnc2c1CCN2c1ccc(S(C)(=O)=O)cc1F)C1CCC2(CC1)COC(C)(C)C2 1857620701 LXZMPSQZPSINEM-UHFFFAOYSA-N 488.629 4.278 0 1 JIAF COc1cc(CC[C@@H](O)CC(=O)[C@H](Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc1O 2356365357 KWMZDLOQWSMGES-FGZHOGPDSA-N 466.530 4.100 0 1 JIAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760714 XPEDHGXOCFJQLD-PZJWPPBQSA-N 459.656 4.337 0 1 JIAF COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)cc(OC)c1 769738 FGBPLFPJQYMKBQ-BDYUSTAISA-N 473.573 4.221 0 1 JIAF N=C(N)c1cccc(-c2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 3815587 PBSYGEULOOMNDK-UHFFFAOYSA-N 470.554 4.204 0 1 JIAF COc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)ccc2Cl)c(OC)c1 9490083 PUWSVHMSYAISAB-RUEWIVCDSA-N 454.910 4.145 0 1 JIAF Cc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@H](n3cnc4c(NC5CC5)nc(N)nc43)C1)OC2 26728140 IRYJGKPAUCFPPO-ZTGNDMKESA-N 468.454 4.142 0 1 JIAF Cc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1 29127777 RRCDIDZFPFOCPX-UHFFFAOYSA-N 453.453 4.125 0 1 JIAF COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 40834290 JUQKSLOQCIZKLV-UJLGHMMASA-N 468.597 4.295 0 1 JIAF COc1cccc([C@]2(C)CCN(C[C@@H](NC(=O)[C@@]3(C)Cc4ccc(O)cc4CN3)C(C)C)C[C@@H]2C)c1 45316426 HNHYIRHXMLIHPZ-CVPYSTOQSA-N 493.692 4.246 0 1 JIAF Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c(C)c1 45384878 LKEWELOHCDVPMS-QHCPKHFHSA-N 461.562 4.314 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(C(=O)CNc2ccccc2Cl)c2ccccc12 73223900 RNCFYHCZZVLDJX-JOCHJYFZSA-N 482.993 4.403 0 1 JIAF CC[C@@H](C)Nc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144031 PIRINDASCAPYIV-OAHLLOKOSA-N 494.548 4.039 0 1 JIAF COc1cc(-c2nc3c(NCc4cccs4)ncnc3n2CCN2CCCCC2)ccc1O 82190041 SUXYRMUOPMJYBT-UHFFFAOYSA-N 464.595 4.367 0 1 JIAF O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccc(-c2ccc(F)cc2)cc1 95555572 HPTZVPGJYCYQTK-FQEVSTJZSA-N 463.440 4.057 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ccc(OC[C@@H](O)CNc3ccccc3)cc1O2 95592765 YCTSPKUGJGNFKG-FQEVSTJZSA-N 482.577 4.273 0 1 JIAF COc1cc(O)c([C@H](CC(=O)N2CCC[C@H](C(F)(F)F)C2)c2ccc3c(c2)OCO3)c(OC)c1 95595990 HQTZZWHUSIYTDB-DOTOQJQBSA-N 481.467 4.461 0 1 JIAF Nc1[nH]ccc2nc(-c3cccc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc1-2 101055355 QFVPUYVXXVPKOH-SANMLTNESA-N 478.552 4.356 0 1 JIAF COc1ccc(NC(=O)Cc2c(O)n(-c3ccc(F)cc3)c(=S)n2NC(=O)c2ccccc2)cc1 169688078 BLWIFLJDYYNCSB-UHFFFAOYSA-N 492.532 4.427 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@@H]1c1ccccc1OCCO 169695008 SKEXRBMITBEXBW-DHIUTWEWSA-N 461.514 4.206 0 1 JIAF Cc1cc(F)ccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-c1cccc(OC(F)(F)F)c1 169707136 IJSJSGHUTDOXJT-DYVFJYSZSA-N 476.430 4.206 0 1 JIAF N#Cc1cnc2c(Nc3cc(F)c(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2c1 223537693 RFMIJNWLSHTMCQ-MGPUTAFESA-N 480.372 4.354 0 1 JIAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccccc43)ccc2=O)c1 299858443 GPKIYGLXHSWKCF-UHFFFAOYSA-N 459.550 4.126 0 1 JIAF CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccc(Cl)cc1 299870416 WFQPLJABSAELJR-UHFFFAOYSA-N 460.987 4.289 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(F)cc(Br)c2[nH]1 586934477 ABYFWXUERYTCQN-CQSZACIVSA-N 458.378 4.237 0 1 JIAF O=S(=O)(Cc1nc2cccc(I)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950173 BHUPYRGORSXICW-UHFFFAOYSA-N 496.374 4.100 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(OC)nc5[nH]4)c3c2)cc1 586954263 YCTDUPCXEPZGCD-UHFFFAOYSA-N 491.529 4.087 0 1 JIAF COC(=O)c1ccnc2[nH]c(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)nc12 587170481 DXJUKIVIGLDAGT-UHFFFAOYSA-N 460.874 4.005 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2c(Cl)ncnc2[nH]1)OCc1ccccc1 587203162 IXAAKAKLTMEFTR-QGZVFWFLSA-N 465.897 4.107 0 1 JIAF O=C(N[C@@H](Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)O)OCc1ccccc1 587204234 WQOTZQOEYANMEA-AWEZNQCLSA-N 486.244 4.266 0 1 JIAF COC(=O)c1ccc(Oc2ccc3nc(C[C@@H](NC(=O)OCc4ccccc4)C(=O)O)[nH]c3c2)cc1 587204364 XEGKGOUXRNOMMT-JOCHJYFZSA-N 489.484 4.064 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(Cc3cccc(-c4cccc(C(=O)NC)c4)c3)[nH]c2c1 587234326 FAVZOSVEMXQPCK-UHFFFAOYSA-N 476.602 4.259 0 1 JIAF COC(=O)c1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2n1 587237666 KYLBMLIQIKZCNY-UHFFFAOYSA-N 498.539 4.289 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539260 DSSYJJJRZDZLBM-YKSBVNFPSA-N 497.297 4.144 0 1 JIAF COCCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587546501 OFPCSFRJNRPJAX-GBXCKJPGSA-N 496.313 4.005 0 1 JIAF O=C(O)c1cc(I)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570273 ODQDKBCBUJAQHG-FXAWDEMLSA-N 488.233 4.398 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579862 AERUXPOXESGVIT-YBZFOXLFSA-N 473.525 4.178 0 1 JIAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCC(=O)O 587593465 DOKBVIATGWCOLB-RDGATRHJSA-N 450.443 4.131 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc3c(cc2[nH]1)OCCO3 587788283 VOJOIYYMLKIMIH-UHFFFAOYSA-N 478.457 4.308 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(Br)cc1 587866594 GVJFHCPNOGJXNP-UHFFFAOYSA-N 456.218 4.454 0 1 JIAF NC(=O)c1cc([C@@]2(Cc3ccc(Cl)cc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c[nH]1 962693728 GIUYBYTWMBZMRC-DENIHFKCSA-N 495.860 4.010 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(N1)c1ccccc1-c1nnc(-c3ccc(F)c(F)c3)cc12 962917105 ZGDQWOVPWKJBQJ-JYFHCDHNSA-N 459.427 4.432 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1cc(Br)c(O)c(Br)c1)NCC2 962926345 BKAWPIATZSRVKR-IBGZPJMESA-N 468.189 4.028 0 1 JIAF C[C@](O)(C[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21)C(F)(F)F 962928095 QUKYITCRVYXLEP-WDSOQIARSA-N 479.373 4.244 0 1 JIAF COc1cc(OC)cc([C@@]2(c3ccnc(C)c3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962963029 IGFKQKZDKWRGQP-GBXCKJPGSA-N 474.891 4.230 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 963183102 IOCCCXVALQZIKF-CABCVRRESA-N 465.758 4.103 0 1 JIAF Cc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1Oc1cc(N2CCOCC2)ncn1 1772616746 JNMOJLRVOMREFO-UHFFFAOYSA-N 452.515 4.343 0 1 JIAF COc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc(OC)c5)c(=O)c34)C2)cc1 1772650069 MJKGHHWHHFYZKU-LJQANCHMSA-N 461.587 4.171 0 1 JIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@H]1OC(=O)C=CC(C)=C[C@@H](CCO)COC(C)=O 2356396285 GNSIYVQSUYJKLR-MUCNAZSHSA-N 476.610 4.463 0 1 JIAF c1ccc(-c2ccc(-c3ccnc(N[C@@H]4CO[C@H]5[C@H]4OC[C@H]5NCc4ccco4)n3)cc2)cc1 2356837760 LMRKOLPPSBYGAD-POTDNYQPSA-N 454.530 4.140 0 1 JIAF CCCC[C@H](CC1=CCN=C1)[C@@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O 2356858828 TWXIYPJOVRXZPY-PXDATVDWSA-N 458.599 4.151 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4207744 LZCJNPRAGCQTJL-IRLDBZIGSA-N 478.351 4.353 0 1 JIAF COC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]2C(=O)c3c(OC)cc(OC)cc3O[C@]21c1ccc(OC)cc1 13783074 VDWGQTJVRLIABS-KEHCTXMOSA-N 474.509 4.386 0 1 JIAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1S)CC(C)C 13888808 JWHOTDHEVWUYEL-NQIIRXRSSA-N 463.043 4.316 0 1 JIAF CC(C)=CC[C@@H](Cc1c(O)cc(O)c2c1O[C@H](c1c(O)cc(O)cc1O)CC2=O)C(C)(C)O 15212572 IACGAKDLGAVHSX-ZSEKCTLFSA-N 458.507 4.207 0 1 JIAF biogenic N[C@H](CC1CCCCC1)[P@](=O)(O)C/C(=C/c1ccccc1I)C(=O)O 27108333 OLHWQVPJGARNPZ-HKBKRHGFSA-N 477.279 4.285 0 1 JIAF CSCC[C@H](NC(=O)c1ccc(/C=C/c2c[nH]ccc2=O)cc1-c1ccccc1C)C(=O)O 27767793 MDKRCQNLMFYBAJ-WCYCAPIHSA-N 462.571 4.457 0 1 JIAF NC(=O)c1c(-c2ccccc2)cc(C(F)(F)F)c2c1N=C(c1ccc(O)cc1)N1CCN=C21 64436861 WCGHPPKIFSUJBU-UHFFFAOYSA-N 450.420 4.331 0 1 JIAF Cc1cccc(NC(=O)N2CCN(c3nc(N)nc4nc(-c5ccc(F)cc5)sc34)CC2)c1 66263580 QYTAVGFAGURRQF-UHFFFAOYSA-N 463.542 4.137 0 1 JIAF Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCN)cc3)ccc2n1 71330014 BMRYSGGABOUNDU-UHFFFAOYSA-N 469.589 4.395 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](c3cncnc3)c3ccc(Cl)cc3F)CC2)cc1 72101235 RUBIHLJFXUDMHT-XMMPIXPASA-N 489.016 4.488 0 1 JIAF CC[C@H](C)[C@H](Nc1nc(-c2ccc(I)cc2)cs1)C(=O)NCCOC 82192478 MGLRMWNLFIGKSZ-LRDDRELGSA-N 473.380 4.004 0 1 JIAF CCOCCOC[C@H](OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 84651855 WLHIZYBUFCVMQF-LWSGHJBASA-N 472.626 4.372 0 1 JIAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3O)CC2)C1 95596561 ZSIJRKFDESNGJM-UHFFFAOYSA-N 499.537 4.293 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95873550 NXSUKCIPBKNRFE-KWXIBIRDSA-N 480.605 4.106 0 1 JIAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OC[C@H]2CCCCO2)c1 96286483 VZGDDWLPKWVRME-OAQYLSRUSA-N 463.509 4.325 0 1 JIAF COc1cc(C(=O)N2CC[C@H](NCc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 103225509 BURBYAJBRVANTF-FQEVSTJZSA-N 458.484 4.212 0 1 JIAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3nc(C(C)C)n(C)n3)cc2F)CC1 103226294 AOVOLLWAVPUHLY-RUZDIDTESA-N 492.643 4.476 0 1 JIAF O=C(CO)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1ccc(C(F)(F)F)cc1 117293773 WUEFGXGDVMOCPB-QQFNCUIESA-N 462.512 4.143 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1CCc3ccccc3O1)CC2 144248302 GKGIKDVRODPPSJ-SANMLTNESA-N 475.516 4.407 0 1 JIAF COc1ccc([C@@H]2C(=O)[C@@H](c3ccc4c(c3)CCCC4)N=C3S[C@@H](C)C(=O)N32)cc1OC 169343393 MHNGKGYICJWOTJ-GAQQMNMRSA-N 450.560 4.268 0 1 JIAF C[C@@H](O)c1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 169704719 HGUINYREMXETNK-CYBMUJFWSA-N 456.428 4.195 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@H]2c2ccccc2Br)cc1 299865382 NPINLLGVZGUOIN-XMSQKQJNSA-N 484.375 4.071 0 1 JIAF C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299876105 FBOUMNOINZJFJG-LZYPDUGYSA-N 470.654 4.411 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(C(=O)O)c(F)cc3[nH]1)C(=O)OC2 586915248 KBLJDKQLZGGNCO-NYYWCZLTSA-N 454.454 4.215 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4nc(Br)c[nH]c-4n3)cc2)c1C(F)(F)F 587115472 VZSLRJAEJREVGM-UHFFFAOYSA-N 481.232 4.115 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(C3(NC(=O)OC(C)(C)C)CCC(O)CC3)nc2c1 587234273 IJOKGZJPGZZAHY-UHFFFAOYSA-N 482.375 4.157 0 1 JIAF CS(=O)(=O)c1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587361194 SCSQDNQNZHRETK-ZCYQVOJMSA-N 484.501 4.054 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C\N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587543755 JCHZPYXIZOAAHV-FUERPOKUSA-N 484.350 4.304 0 1 JIAF COc1cc(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCC(=O)O 587549911 SXSLKSMROZUTOU-XXBNENTESA-N 456.834 4.221 0 1 JIAF NC(=O)c1ccccc1OCc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1 587579798 QJFFPBDYXVMNLA-RDGATRHJSA-N 457.438 4.366 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1=O 587590409 ZYKYRRQDGFAPDB-CUNXSJBXSA-N 471.465 4.287 0 1 JIAF CC[C@H](C)c1ccc2[nH]c(-c3ccc4c(c3)OCO4)c(-n3nnc(C(=O)OC)c3C(=O)OC)c2c1 587642547 MJUFTVYODFOGIJ-ZDUSSCGKSA-N 476.489 4.231 0 1 JIAF Cc1ccccc1-n1c(SCC(=O)n2ncc3ccc(Cl)cc3c2=O)nc2ccccc2c1=O 587654522 KWPBYGIBAZJZKF-UHFFFAOYSA-N 488.956 4.490 0 1 JIAF CC[C@]1(c2ccccc2C(=O)O)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962629018 QVCGCOPFFVTPKU-LVXARBLLSA-N 467.518 4.487 0 1 JIAF COc1ccc([C@@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1CS(C)(=O)=O 962950122 DPKUQPGHSGWGNU-JOCHJYFZSA-N 483.552 4.174 0 1 JIAF COC(=O)CC[C@@]1(c2ccc(Cl)cc2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963148364 PYVMHTIKTJQHHB-OPAMFIHVSA-N 480.970 4.240 0 1 JIAF CCO[C@@H]1C[C@H](CO)N(C(=O)c2cc(OC)c3oc(N[C@@H](CF)c4cccc(Cl)c4)nc3c2)C1 1772572252 RRAIZSNSKNCOGB-GGPKGHCWSA-N 491.947 4.224 0 1 JIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1c[nH]c2nccc-2c1 1772624612 IZRNXMYOMVUMRS-UHFFFAOYSA-N 459.594 4.428 0 1 JIAF COC(=O)CCCCCCOc1c(OC)cc(/C=C/C(=O)N2CCC=C(Cl)C2=O)cc1OC 1772656724 SNEMXPCVGIXEQJ-VAWYXSNFSA-N 479.957 4.101 0 1 JIAF CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1ccccc1O)c1cc(Br)ccc1O2 1857549639 HYMVNMJXEHPTLW-SFHVURJKSA-N 489.366 4.399 0 1 JIAF O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CC1 1857561693 IHVAMMVRATWGQU-UHFFFAOYSA-N 473.913 4.230 0 1 JIAF COc1ccc(Oc2ccc([C@@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)c2ccccc12 1857564416 MIOLGNOAUOZHBN-OAHLLOKOSA-N 467.533 4.348 0 1 JIAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cncc(Cl)c1 1857588822 POVHBAMRMDEEAL-UHFFFAOYSA-N 452.319 4.009 0 1 JIAF CC1=C[C@H](CN2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356454646 SBJZLXFKQWHPKA-ARNLJNQMSA-N 451.659 4.447 0 1 JIAF CC(C)(O)[C@@H](O)CC[C@@H](CO)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356630777 CZFZDSXRUODOJQ-VKMPVRTISA-N 490.725 4.488 0 1 JIAF CC(C)C[C@@H]1c2c(cc(O)c(C=O)c2O)O[C@H](c2c(O)c(C=O)c(O)c(C=O)c2O)[C@H]1C(C)C 2356687933 GNIIWHFULAGMSB-GXGOLXLTSA-N 472.490 4.188 0 1 JIAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](NS(=O)(=O)c4ccc5ccccc5c4)CO[C@@H]23)cc1 2356842313 MNAVPIFMAKBUMW-VPBXCIAMSA-N 496.585 4.025 0 1 JIAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](CC4=CN[C@H](N)C=C4)C3)CC[C@H]1[C@](N)(CCO)C2 2356847699 OYYHSFOXNXOTNU-DGYUZDGOSA-N 479.709 4.407 0 1 JIAF CCCCn1nnnc1[C@@H](c1cccc2ccccc12)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72121971 DGGDGMUERYFVIA-AREMUKBSSA-N 495.631 4.144 0 3 JIAF CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 771111 AKPQJSZPQDMCNJ-OFNKIYASSA-N 483.584 4.221 0 1 JIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1OC 4055064 PTDNBHHXDZDTDR-BPAFIMBUSA-N 481.774 4.090 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4151879 MFNMIXKMMGRLKZ-UPNLOYSTSA-N 492.389 4.145 0 1 JIAF C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccnn2[C@@H](C)C2CC2)c1 9124888 PAUWKCDHMKMHII-SFHVURJKSA-N 450.564 4.488 0 1 JIAF Cc1c(C)c2c(c(C)c1O)[C@@H](CN(C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 13912052 ICIVVTHCJYUIFR-NHCUHLMSSA-N 498.645 4.477 0 1 JIAF CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)c1coc2ccc(C(=N)N)cc12 14951088 ALQRDVOSAXNUHX-LSWJPFSZSA-N 461.562 4.281 0 1 JIAF Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4ccc([S@@](C)=O)cc4)nc3-c3ccc(F)cc3)ccc21 14958524 WBCCVKGEDUHOSP-XIFFEERXSA-N 460.534 4.478 0 1 JIAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCN1CCN(c2ccccc2)CC1 26264745 PPNQEJLSMHORHY-UHFFFAOYSA-N 482.628 4.475 0 1 JIAF C[C@@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCCN(C)C)C[C@@]1(c1cccc(O)c1)C2 27107847 UXUWQRWGVZEJFT-WVVLJNOJSA-N 463.666 4.204 0 1 JIAF COc1cc(OC)nc(C[C@H](C(=O)O)[C@@](C)(Oc2ccc(SC)cc2)c2ccccc2)n1 28758734 KUCJLLMSQYNCNB-DVECYGJZSA-N 454.548 4.453 0 1 JIAF CC(C)(O)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 35873355 GNSTZGWRZZSODE-UHFFFAOYSA-N 492.649 4.054 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@@H]3OC(=O)C[C@]3(O)C(=O)[C@@]12C 35952514 FELBUECHSGHZKK-ZSLPORIQSA-N 460.611 4.213 0 1 JIAF Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2n1 40403729 GPWCBDMQZKYRMF-UHFFFAOYSA-N 466.973 4.027 0 1 JIAF CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(Br)c(Br)sc2[nH]1 40576395 UYHMYERCKAMZCZ-ZDUSSCGKSA-N 499.228 4.184 0 1 JIAF C[C@@H]1C(=O)C[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccc(Cl)cc1 40891599 QVWAWEAFJPZVFK-MCCOCYNGSA-N 474.432 4.461 0 1 JIAF CCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(C)cc1C)C(=O)NCCCCCC 40914325 HBEKEVRZCUHKHW-QFIPXVFZSA-N 481.703 4.124 0 1 JIAF CC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)[C@H](O)O1 44430803 AJIQHHJDRBFWPL-AVIQXNLPSA-N 462.671 4.172 0 1 JIAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2F)CC1 73169757 DLEDROXOPSWXBD-HSZRJFAPSA-N 480.555 4.342 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccnc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184971 JWKHYAZVYRJADY-UHFFFAOYSA-N 461.957 4.166 0 1 JIAF CCC1(CC)C[C@@H](C(=O)NCc2ccc3c(N)nccc3c2)n2c1c(Cl)nc(NC1CCC1)c2=O 95588471 NCPDRHSISPWFOE-IBGZPJMESA-N 495.027 4.311 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95692917 IOFIBAZLXDARLU-ISJBWFOZSA-N 481.637 4.084 0 1 JIAF COCC(=O)N(c1ccc(OC)c(Cl)c1)[C@H](C(=O)NCCc1ccccc1)c1cccs1 95771688 JUEPNRVKHWTTTB-QHCPKHFHSA-N 472.994 4.490 0 1 JIAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccc1 95879399 SCMOCKWDZOFMAR-OKYDJYPCSA-N 491.591 4.318 0 1 JIAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCc3c[nH]c4ccccc34)C2)C1=O 101645495 IQUGSVUQLUMNAQ-UXHICEINSA-N 473.573 4.179 0 1 JIAF COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cc(F)cc34)c2)cc1F 114349514 YOGFDHJWPOMSHT-CYBMUJFWSA-N 477.471 4.441 0 1 JIAF COc1cc2[nH]c(C)c(CCN3CCN(NC(=O)c4ccc(C(F)(F)F)cc4)CC3)c2cc1OC 169332569 GHNPLWFCIJKCFI-UHFFFAOYSA-N 490.526 4.017 0 1 JIAF CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl 169351285 HUFXFCWXVNONFS-IBGZPJMESA-N 489.783 4.263 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@@H](O)[C@H](C(=O)OCC)[C@@H](c1ccc(OC)cc1)C2 169691510 ICJVNLAIXSZBAM-RTGAMMJTSA-N 490.556 4.190 0 1 JIAF COc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4ccccc4)c3)n2)c1OC 169693453 WMIRJEFBLIBQAJ-OAQYLSRUSA-N 473.533 4.004 0 1 JIAF O=C(NS(=O)(=O)[C@H]1CCOC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216241241 PTDMYWKUFSCBLO-JWDGYQHVSA-N 477.598 4.147 0 1 JIAF C[C@@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@@H]3[C@H](C)CO[C@]3(C)O5)C[C@@H]3[C@H](C)CO[C@]3(C)O4)C[C@H]12 253804858 HFZTVRRNBDAJIS-NYFPCRSGSA-N 456.579 4.487 0 1 JIAF CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)[C@H]1CCC[C@H]2[C@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 253951215 IJZZBUGQGOAEAR-WHGMEAMLSA-N 484.572 4.465 0 1 JIAF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 299873144 UWGRWFCLGQWKPR-FSQQLXBESA-N 478.576 4.326 0 1 JIAF NS(=O)(=O)Cc1ccc(-c2nc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3[nH]2)cc1 586930941 WCYOZGCDORRPLZ-UHFFFAOYSA-N 492.454 4.429 0 1 JIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CC1 586955205 VOJAOVQKTPWPJW-UHFFFAOYSA-N 490.629 4.117 0 1 JIAF O=S(=O)(c1cc(-c2nc3cc4c(cc3[nH]2)OCO4)ccc1Cl)N1CCc2ccccc21 586956689 SGYNEYGKIUTGNP-UHFFFAOYSA-N 453.907 4.363 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(Br)nc3[nH]2)C[C@@H]2CCCC[C@@H]21 586962544 XXERVVIBBXNHCN-JQFCIGGWSA-N 461.385 4.415 0 1 JIAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2c1 587117702 GCJCXDLPNQCQTL-UHFFFAOYSA-N 469.876 4.475 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(F)cc1 587169677 HLGOCICVVDQBNB-CYBMUJFWSA-N 485.850 4.184 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)cc(C(=O)O)c4[nH]2)cn3C2CC2)C1 587173432 VHYMTRXIGRLRPE-CQSZACIVSA-N 493.514 4.174 0 1 JIAF COC(=O)c1cc2[nH]c([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nc2cc1OC 587218390 IWNTUQCTNMKFNH-SFHVURJKSA-N 497.548 4.448 0 1 JIAF CCOC(=O)c1cc2c(nc1O)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344584 HCHWGBLJOLALGQ-BKMJKUGQSA-N 463.461 4.399 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H]2C[C@H]1[C@@H](C(=O)OCC)N2C(=O)OC(C)(C)C 587489093 RWGLNLBKJCIRGI-YUNHVMAISA-N 459.539 4.010 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CN1C(=O)CS/C1=C/C(=O)OCC)(c1ccccc1)CC2=O 587497420 WCESRXJMFBTIRY-VZFFITARSA-N 481.570 4.185 0 1 JIAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cnn1C 587518018 YTMOJXWCIUFTDF-XXBNENTESA-N 453.583 4.325 0 1 JIAF CCOc1ccc(-c2nn(-c3nc(Cl)nc4[nH]cnc34)c(=O)c3ccccc23)cc1OCC 587668448 MCTCSBNLTGHJCR-UHFFFAOYSA-N 462.897 4.170 0 1 JIAF Cn1cccc1CN1CCc2sccc2[C@]12c1ccccc1C(=O)c1c2ccc(C=O)c1N 962396974 IJTMCERKPDAZPI-MHZLTWQESA-N 453.567 4.376 0 1 JIAF O=Cc1nc2ccccc2cc1[C@@]1(c2ccco2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962622698 AYOPRBMGAXNWTL-RDPSFJRHSA-N 482.414 4.430 0 1 JIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(CCc3c(C(=O)O)cccc31)N2C(=O)OC(C)(C)C 962721213 WHXDSSGBHQAMDO-SXOMAYOGSA-N 481.520 4.365 0 1 JIAF CC(C)c1nn(C)c2c1[C@](c1ccc(F)cc1F)(c1ccccc1CN1CCN(C)CC1)NCC2 962907663 IEDNAEZFQNOOCH-MUUNZHRXSA-N 479.619 4.007 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c1)NCC2 962923166 MNIVXMRWZUZGRR-QHCPKHFHSA-N 456.373 4.140 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(F)c(F)c1)NCC2 962927423 QZLCKZQSTYVKFR-DCFHFQCYSA-N 485.575 4.432 0 1 JIAF C[C@@H](CN)NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772584955 JLLMDYAOOKBGHF-HNNXBMFYSA-N 492.942 4.056 0 1 JIAF CCNC(=O)Nc1ccc(-c2cc(N3CCOCC3)c3nc(C)n(Cc4ccccc4)c3n2)cc1 1772632277 ZARMOUYRTSFHSG-UHFFFAOYSA-N 470.577 4.433 0 1 JIAF CN(C)c1nccc(-c2cccc(NC(=O)Nc3ccc(I)cc3)c2)n1 1772635514 BNXMVEWSACDKTC-UHFFFAOYSA-N 459.291 4.458 0 1 JIAF O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCCC[C@@H]2O)c1 1857619314 JBGVLSTXJJSANL-IBGZPJMESA-N 458.914 4.144 0 1 JIAF O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 1857770197 HAEUVCGDLGYYJI-UHFFFAOYSA-N 474.630 4.307 0 1 JIAF C[C@H](CCC(=O)Nc1cccnc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356754491 HSMGNWTYAUFARC-ISPKCHMCSA-N 484.681 4.398 0 1 JIAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O)[C@@H](COC(C)=O)O[C@H]2O1 2356780286 RHINCMOOOOWDBZ-TZKCEJCGSA-N 486.646 4.178 0 1 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61930740 ATDNGHLYSHNWQW-FQEVSTJZSA-N 489.808 4.076 0 3 JIAF CN(C(=O)C1=CC2=N[C@H](c3ccco3)C[C@H](C(F)(F)F)N2N1)c1ccc(OC(F)(F)F)cc1 104046107 MMGXVZHBQJXFOU-XJKSGUPXSA-N 474.361 4.320 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCCN2CCCC2)cc1 4080584 LHQKHWBXFCNOLT-LADGPHEKSA-N 472.992 4.239 0 1 JIAF CC[C@@H](C)NC(=O)[C@H]1CCC(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@@H]1c1ccc(OC)cc1 4115490 WPOWLUNLGATGGF-AAORUROXSA-N 470.566 4.120 0 1 JIAF O=C(NCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(c1ccccc1)c1ccccc1 13755531 JFEYYMRBXRWTRQ-UHFFFAOYSA-N 468.601 4.305 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccs4)CC(=O)N23)cc1OC 16043216 ZSVWIIKYVPGYAZ-RLWLMLJZSA-N 487.581 4.132 0 1 JIAF biogenic CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@H]1C=C[C@H]2CC1 27201723 QBHFRMUIKMAWPD-DVNFMESTSA-N 481.556 4.151 0 1 JIAF COc1ccc(-c2nc(CSc3nccn3C)nc3cc(OC)c(OC)cc23)cc1OC 27617593 PYNCVLBIXXTJOO-UHFFFAOYSA-N 452.536 4.357 0 1 JIAF CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)C2)cc1 28472484 DTHRPPGXFXBBKW-NRFANRHFSA-N 450.410 4.328 0 1 JIAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)CCC[C@@]21C 38791754 RIOFNTIVOWMLCP-FJCGSGHFSA-N 480.711 4.316 0 1 JIAF CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)O)c2C1 82157592 YGTFAXJBDZZDJI-UHFFFAOYSA-N 474.295 4.246 0 1 JIAF O=C1CCCN1CCCn1c(CCc2ccccc2)nc2c(NCc3cccs3)ncnc21 82178958 CGPGCJWHAGQDSK-UHFFFAOYSA-N 460.607 4.298 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82198011 LDJUPLMTOGWGNW-CGIBELHQSA-N 482.621 4.402 0 1 JIAF COc1cc(N[C@H](C)CCCNC(=O)NCCCC[C@H](N)C(=O)O)c2nc(C(C)(C)C)ccc2c1 84616211 UEEZLBSNGCWXAP-XLIONFOSSA-N 487.645 4.003 0 1 JIAF COc1ccc(C(=O)NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1Cl 95552708 CBWRUNBHLXXKIT-UHFFFAOYSA-N 456.801 4.203 0 1 JIAF O=C1CCCN1CCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2 95571692 HWPAUBMGDYJWHS-OWOJBTEDSA-N 486.572 4.491 0 1 JIAF O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95873614 PMMZXIZMKPITAD-GTRBZPAASA-N 467.613 4.246 0 1 JIAF CCOc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c4ccccc4nc-3c2O)cc1 100705645 WZGVVIUMPJYRDY-GOSISDBHSA-N 478.574 4.017 0 1 JIAF COc1ccc(C(=O)Nc2cccc([C@H](C)Nc3ncnc4c(C(N)=O)cc(F)cc34)c2)cc1F 114349515 YOGFDHJWPOMSHT-ZDUSSCGKSA-N 477.471 4.441 0 1 JIAF Cc1cn(CC(=O)N2CCN(c3scnc3-c3nc4ccccc4[nH]3)CC2)c2ccc(F)cc12 143755244 GGEUVKOZSURLRV-UHFFFAOYSA-N 474.565 4.437 0 1 JIAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@H](N)C2CC2)NC(=O)[C@@H](C)c2ccccc2)cc1 144740205 FCXPXNRKKALRMV-XWJWGENMSA-N 465.638 4.316 0 1 JIAF N[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cccnc5)c4)c3)sc2C1 167954406 VFZIDZSREGOVFF-QFIPXVFZSA-N 483.597 4.203 0 1 JIAF Cc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)cc2)c1 169711854 WLLYKTYLYHRWTC-UHFFFAOYSA-N 492.523 4.447 0 1 JIAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1nnc(N)s1 169722989 FGKQZCVROYASHL-USXIJHARSA-N 476.393 4.299 0 1 JIAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2-n2cccn2)CC1 205135044 ZVZUCPULLZEADY-UHFFFAOYSA-N 470.801 4.273 0 1 JIAF C=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CCN2CCCC2)CC1 219780193 ZJYLBZWVQNQDEG-UHFFFAOYSA-N 479.579 4.323 0 1 JIAF CN1CCN(c2cccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)c2)CC1 223684855 JIRKYKPKKMBVSQ-HXUWFJFHSA-N 486.649 4.023 0 1 JIAF CC1(C)O[C@]23C(=O)[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccccc1)CC[C@]3(C)O 238732064 IMNKAIBGTMGZHC-XOAARHKISA-N 492.568 4.125 0 1 JIAF Cc1ccc(-c2nnc(SC[C@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)[nH]2)cc1 299855246 AUIHZWNTAGMQNU-HXUWFJFHSA-N 461.378 4.359 0 1 JIAF O=[S@](CCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586958538 GAWVGNSGIDSWFD-HHHXNRCGSA-N 495.342 4.359 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3c(F)cnc(Br)c3[nH]2)cc1 587041347 FKLPVZXVWLBICI-ZDUSSCGKSA-N 451.321 4.146 0 1 JIAF O=C(c1ccc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2c1)N1CCN(CCO)CC1 587123573 DSRPXWMRCWQSQU-FPYGCLRLSA-N 476.524 4.095 0 1 JIAF CCc1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2c1 587176604 ARMVHBBUVLTFCW-OKILXGFUSA-N 492.574 4.489 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)[C@H](C(=O)OC)C1)CC2=O 587488593 QLIBDSZQUXMRSA-FNZWTVRRSA-N 467.518 4.023 0 1 JIAF Nc1ccc(N)c2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579784 QAKPBYNTTZDXDM-HOFKKMOUSA-N 450.450 4.006 0 1 JIAF Cc1ccc2c(c1Br)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587687579 VKRVKANAXWYQCX-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)cc2)N1 587716530 VUMGHRZEHZWFOZ-BBATYDOGSA-N 480.321 4.429 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587764132 OKHIEICYLXFHMW-AMXDTQDGSA-N 474.330 4.169 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587807499 XIIZXLKTDHFCCL-ZAMGYDSWSA-N 473.342 4.370 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)N1 587842657 VRVWDVNPYMZQKD-QPFGOUBPSA-N 482.202 4.340 0 1 JIAF COc1ccc(-c2cc(O)n(-c3ccc(N4CCN(C)CC4)c(Br)c3)c2O)cc1 587935380 FFIKEUYHVJPKCP-UHFFFAOYSA-N 458.356 4.078 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2CCO[C@H](c3ccc(Br)cc3)C2)n1C 653788000 GIJMBCTXZDHLHI-KRWDZBQOSA-N 478.416 4.097 0 1 JIAF COc1ccc([C@]2(c3ccc(C)cn3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(OC)c1 962715910 PRWAPLQIWNUINI-RDPSFJRHSA-N 490.453 4.456 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176222 HPUSHXRBMMSDJO-KOXIMRRESA-N 474.907 4.430 0 1 JIAF Cc1cc2oc(N)c([C@@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c(=O)c2cc1C 963189941 WDEJUVZYCVRDQG-SCLBCKFNSA-N 466.843 4.353 0 1 JIAF CN1CCc2c(Br)cccc2[C@]1(/C=C1/NC(=O)c2ccccc2N1)C(F)(F)F 963268973 CNIKHLGIDVUEMR-GTENMVSRSA-N 452.274 4.392 0 1 JIAF COc1ccc([C@]2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccc(O)c(OC)c3)=NO2)cc1O 1772620364 LUWFTHXTNOVGCN-SANMLTNESA-N 481.501 4.209 0 1 JIAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCOCCO)c(C(=O)O)c2)c1 1772632319 CMQFVENNWYUOCE-UHFFFAOYSA-N 477.439 4.300 0 1 JIAF CN(Cc1ccccc1N(CCO)S(=O)(=O)c1cccs1)C(=O)/C=C/c1ccc(Cl)cc1 1857604459 IBWRGZLWNRZFQO-JLHYYAGUSA-N 491.034 4.261 0 1 JIAF COc1ccc(CCc2cc(OC)c3c(c2)O[C@@H](c2ccc(O)c(OC)c2)[C@H](CO)O3)cc1 1857629530 PLFPSIQPFSMSDG-DQEYMECFSA-N 452.503 4.077 0 1 JIAF COc1ccc(-c2cnn(C(C)(C)C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1OC 205227805 MNYZWKKEGNYKFG-UHFFFAOYSA-N 462.594 4.083 0 3 JIAF CCOc1cc2nc(=S)n(Cc3ccc(C(=O)NCCCOC)cc3)c(O)c2cc1OCC 253496703 YWVOZOVTMMWHBN-UHFFFAOYSA-N 471.579 4.083 0 3 JIAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccoc2)ccc1OC 770281 BHTMZRKJVRQGPK-AOYPEHQESA-N 477.561 4.204 0 1 JIAF O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Br)cc2)C1 28866927 PPMUXSSSGXDEOK-IBGZPJMESA-N 498.208 4.427 0 1 JIAF CCC[C@H](N[C@@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 34662761 KSECKJGIGTVRJF-OFNKIYASSA-N 473.612 4.247 0 1 JIAF COC(=O)c1ccc(NC(=O)CSc2snnc2-c2ccc(OC)cc2)c(Br)c1 40410697 FMSKRYAAOBFWLP-UHFFFAOYSA-N 494.392 4.494 0 1 JIAF C[C@H](Cc1ccc(NC(=O)Cc2nccn2Cc2ccccc2)cc1)NC[C@H](O)COc1ccccc1 40874862 HFHHNHNEBZCVRQ-KCWPFWIISA-N 498.627 4.073 0 1 JIAF CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1N 42852120 XNPZZOKPHOMJPJ-UEYLWJOPSA-N 477.686 4.212 0 1 JIAF CC(=O)O[C@H]1[C@H](O)[C@H](Oc2c(O)c(C)cc3c2[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@H]1O 44430939 TXDSBAUGBZXBHX-HUBBZPJMSA-N 476.610 4.453 0 1 JIAF CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N(C)C)c2C)ncc1Br 45286048 UQWWBZIIINMDBO-UHFFFAOYSA-N 491.415 4.009 0 1 JIAF OCc1cc([C@H](O)CNCCc2ccc(NC[C@@H](O)c3ccc4ccccc4c3)cc2)ccc1O 73224039 UZKKYVYRJBNNNO-FQLXRVMXSA-N 472.585 4.049 0 1 JIAF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)n2)C1 82140047 DHHPZAAUQQCHHV-IRXDYDNUSA-N 462.525 4.424 0 1 JIAF CC(=O)N1CCN(c2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccc(F)cc3)n2)CC1 82141506 LYEKNYXHNMQRFR-UHFFFAOYSA-N 475.568 4.002 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H]2CCCC[C@H]2N3)cc1 82205912 HXOITDSGIRYRQM-FGZHOGPDSA-N 464.541 4.117 0 1 JIAF CSc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1 95579506 GOLNRSNUPWOWEJ-UHFFFAOYSA-N 455.045 4.131 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 95726257 BZIXEIAABSMXIA-CEYNDMKZSA-N 495.595 4.170 0 1 JIAF Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)c2ccccc2n1 96172513 WTPQCQMSOMQWGQ-CVDCTZTESA-N 452.562 4.419 0 1 JIAF CCN(CC)CCOc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(C(C)C)no2)n1 166703526 RNUJQAMPVOFXSJ-UHFFFAOYSA-N 454.579 4.265 0 1 JIAF CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(SC)cc3)cc21 169309845 VGVYFGJFFXULOT-WJOKGBTCSA-N 450.585 4.485 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](c1ccccc1F)C2 169344229 KYMTURMJKPIJCE-JMERFSKESA-N 466.460 4.197 0 1 JIAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(F)cccc1Cl 207701458 LSXBAAWPQLWGTJ-CQSZACIVSA-N 466.813 4.490 0 1 JIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4CN(C)C[C@H]4c4cccc(Cl)c4)ncc23)ccn1 261086496 CRIVIQPSWOXPDX-PZJWPPBQSA-N 461.957 4.201 0 1 JIAF CCN(C)C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261180112 VXIVHQZGAVCMTK-KPLVRAHFSA-N 474.552 4.496 0 1 JIAF CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C 584905438 SQGLEZDWHPDRDX-NZQKXSOJSA-N 499.562 4.094 0 1 JIAF in-vitro CCOc1cc2oc(=O)c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)cc2cc1Br 586999938 LFFWSWSYTURRIU-UHFFFAOYSA-N 483.366 4.249 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 587043425 QOSAFRHBXQAWAU-KRWDZBQOSA-N 485.509 4.143 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3nnn(-c4ccc(F)cc4)c3C3CC3)nc2c1 587168844 OPBPMDRBMMUQSS-UHFFFAOYSA-N 456.275 4.376 0 1 JIAF C[C@@]1(c2ccc(NS(C)(=O)=O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337781 VWHXCPUOTOSJTO-GGAORHGYSA-N 459.470 4.316 0 1 JIAF COC(=O)C[C@@]1(c2cccc(OC)c2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350079 JWGVIBOYIMQUIR-BVAGGSTKSA-N 466.461 4.366 0 1 JIAF COc1ccc([C@@]2(CS(=O)(=O)c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587409221 QOUOQWIUDPQXOZ-VWLOTQADSA-N 451.544 4.229 0 1 JIAF COc1cc2c3c(c1)O[C@](C(C)C)([C@H](OC(C)=O)c1c(OC)ccc4ccc(=O)oc14)[C@@H](C2)C3=O 587449260 AROLEAWCVDGLRM-FYCNXDEQSA-N 478.497 4.257 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1cc(I)nc3c1OCCC3)CC2=O 587471097 ZCYYFIZMHDXCNI-QGZVFWFLSA-N 465.287 4.376 0 1 JIAF COC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517426 MYDHDCKHRSPBRD-AJTFRIOCSA-N 463.530 4.101 0 1 JIAF COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587528184 XUTODJQWPDYQOR-OHOUYHBNSA-N 489.612 4.232 0 1 JIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cc(C(=O)O)cn1 587582414 PKQQZBWNBSFOKR-RDGATRHJSA-N 472.453 4.047 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nccc(-c4cccnc4)n3)c(=O)c3ccccc23)c(O)c1 587664206 CIOUSVZJOSTUQM-UHFFFAOYSA-N 464.529 4.457 0 1 JIAF CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccccc1F 587725382 CWJPNFPJLXXNHW-WIUDPPPLSA-N 462.294 4.321 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587764135 OKHIEICYLXFHMW-YTEVENLXSA-N 474.330 4.169 0 1 JIAF CCCNc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O 653701724 UCYLIYHRIYBQSE-UXHICEINSA-N 473.556 4.137 0 1 JIAF CN(C)C(=O)O[C@@H]1C(=O)N(C)c2ccc(Cl)cc2[C@]2(c3ccccc3)[N@]1C2(Cl)Cl 1857624236 KKJMOKLDOLBGQK-QKSGUBBWSA-N 454.741 4.031 0 1 JIAF CCC1(CC)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 1857757144 SKZDPIOMNAVCBV-UHFFFAOYSA-N 466.601 4.475 0 1 JIAF O=C(NCCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1 1857768608 AUJJTGGBJDFHAC-DEOSSOPVSA-N 472.589 4.104 0 1 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@H]3Cn4c(nc5ccccc54)[C@@H]3N2c2ccccc2)cc1 12509564 ASDZOMVZXBAZEU-YMSRPXOMSA-N 452.558 4.354 0 3 JIAF CN1CCN(c2ccc(Nc3nccc4[nH]c(-c5ccc(C(=O)N(C)C)cc5)cc34)cc2)CC1 82078415 JEBCFDNJOALYMJ-UHFFFAOYSA-N 454.578 4.427 0 3 JIAF COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2nnnn2-c2c(C)cccc2C)cc1OC 95570341 PRYCWERIAFXCRF-XMMPIXPASA-N 455.518 4.042 0 3 JIAF CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 760244 SEJJKXGDDVLGPC-VWLOTQADSA-N 499.615 4.090 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 771779 HPBUBNYYNGWHPO-ZCYQVOJMSA-N 464.518 4.146 0 1 JIAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1 776830 LGAZIHQIJUZLKQ-HXUWFJFHSA-N 476.504 4.498 0 1 JIAF COc1ccc(C(=O)N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F 13474041 ZLIFBEQOPADLNO-UHFFFAOYSA-N 456.449 4.247 0 1 JIAF COc1ccccc1N1CCN(CCCCC(=O)N[C@@H]2CCCc3c(OC)cccc32)CC1 13586508 LXWYKTWQUZXTEL-HSZRJFAPSA-N 451.611 4.190 0 1 JIAF COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCCc1c[nH]cn1 13860475 OEXCJJPZQHATQG-NRFANRHFSA-N 467.932 4.237 0 1 JIAF Clc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(N4CCOCC4)c13)OCO2 14949432 PQDAMTCPPCKPFP-UHFFFAOYSA-N 497.983 4.067 0 1 JIAF CCOC(=O)CC[C@@H](C(=O)OCC)N1C(=O)CS[C@@H]1c1cccc(Oc2ccccc2)c1 26967108 AADAFUXSFAXHGZ-NZQKXSOJSA-N 457.548 4.328 0 1 JIAF N[C@@H](CC1CCCCC1)[P@](=O)(O)C/C(=C\c1ccccc1I)C(=O)O 27107896 OLHWQVPJGARNPZ-GSPCDJLXSA-N 477.279 4.285 0 1 JIAF O=C(O)CCc1c(Cc2cccnc2)ccc2c1CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28770997 MDNPHGANCHSDNE-OAQYLSRUSA-N 485.005 4.179 0 1 JIAF CC1=C[C@@H]2CC3=C([C@H](C)[C@@H]2OC1=O)[C@H](O)C[C@@]1(C)[C@@H]2CC[C@@H]4C(=C[C@@]2(O)C[C@@H]31)C=CC(=O)OC4(C)C 28964453 JDOHERDAOGEJFF-ASWXAAPUSA-N 494.628 4.177 0 1 JIAF in-vitro Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2Cl)cn1 29128957 UWUFUUGZSOQBCY-UHFFFAOYSA-N 495.971 4.081 0 1 JIAF COC(=O)c1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1 36176890 HUQYQFBIFGUUQQ-UHFFFAOYSA-N 458.566 4.348 0 1 JIAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cscn3)cc2)nc1 36338764 ACAFOIWVXZUGGE-UHFFFAOYSA-N 450.467 4.480 0 1 JIAF O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1nc(O)c2cc(Cl)ccc21 40422775 KCSPSCQLUOTEAY-UHFFFAOYSA-N 488.352 4.489 0 1 JIAF CC(=O)N1CC[C@@H](N(C)c2nc3ccc(NC(=O)CCc4ccc(C(F)(F)F)cc4)cc3[nH]2)C1 40430115 LGEVUDUJGOEUQL-LJQANCHMSA-N 473.499 4.210 0 1 JIAF O=S(=O)(c1cccs1)N(CCN(Cc1c[nH]cn1)c1ccccc1)Cc1ccccc1 40764399 JSHUVYGGCOFUNZ-UHFFFAOYSA-N 452.605 4.369 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@H](NC(=O)OC)C4)nc3cc2Cl)CC1 40874987 CDOAKUQOANRBJU-LHSJRXKWSA-N 452.024 4.118 0 1 JIAF COc1cccc(N2CCN(C(=O)CN(C)c3ccc(Cl)c(Cl)c3)[C@@H](CN3CCCC3)C2)c1 40980374 USMPCAJBDFMAHQ-NRFANRHFSA-N 491.463 4.251 0 1 JIAF CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)[C@H]1CCc2ccc(O)cc2C1 45374152 XNAZWCRZSGGAMO-QHCPKHFHSA-N 460.622 4.038 0 1 JIAF COc1ccc(CCC(=O)c2ccccc2OC[C@H](O)CN2CCN(c3ccccc3C)CC2)cc1 52971952 VCPQHBLOQNAZDS-RUZDIDTESA-N 488.628 4.381 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(C)C 82070160 ZCXRCXPYRPUAKQ-HSZRJFAPSA-N 456.631 4.423 0 1 JIAF CCOc1ccc(CCNc2ncc(C(=O)NCCCOC)c(-c3ccccc3F)n2)cc1OC 82151082 RVDCLKANNQLFHT-UHFFFAOYSA-N 482.556 4.111 0 1 JIAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc(Cl)cc1)C3 82196149 NWKYRHRUXSDEKB-UHFFFAOYSA-N 466.891 4.337 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C4CCCC4)nn3c2)c1F 84652901 KTQCSUJZZJYTOF-UHFFFAOYSA-N 463.510 4.069 0 1 JIAF COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccs3)c2)cc(OC)c1OC 84653710 POJDBLMVJIMKBJ-UHFFFAOYSA-N 471.560 4.153 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc(-c3cccc(C)n3)s2)cc1N1C[C@H](C)N[C@H](C)C1 95598628 WUCYMTCVPAIHGB-CALCHBBNSA-N 472.636 4.115 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl 95894542 IJAJYIACEINGRL-SGNDLWITSA-N 472.969 4.017 0 1 JIAF O=C(O)CC12C[C@H]3C[C@H](C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2 100508010 KTWNBKQPDZIOEL-FNZWZJOASA-N 471.941 4.008 0 1 JIAF O=C(CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1 101892251 CFJLLUBQRAAABF-TUKZGULFSA-N 494.455 4.220 0 1 JIAF C[C@H](Cc1ccc(Cl)cc1)Nc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12 115624253 LXEPUGYBONNSJH-OAHLLOKOSA-N 463.969 4.314 0 1 JIAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cc1cccnc1)c1ccc(OCF)cc1 139045342 NAXYZHAFRIJBQC-HSZRJFAPSA-N 450.514 4.014 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](Cc5ccccc5F)(NC=O)C4)cc23)ccn1 149477062 IWBSYGDPQAGWOS-SKCUWOTOSA-N 485.563 4.472 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](c1nc3ccccc3[nH]1)C2 169344732 JPQZUJGQGYTZPT-YHQOMNDMSA-N 453.955 4.174 0 1 JIAF CCN(CC)C(=O)c1ccc(-c2ccc3[nH]nc(-c4cc(N5CCOCC5)ncn4)c3c2)cc1 225567048 JYYXRQFXEDBQKY-UHFFFAOYSA-N 456.550 4.006 0 1 JIAF C[C@@]1(c2nc3c(I)cnc(Cl)c3[nH]2)C=C(c2ccccc2F)NO1 587159167 ZXVRJPYPNQYJDY-INIZCTEOSA-N 456.646 4.146 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Cl)ccc3ncc(I)n13)O2 587387442 RMJHKGWLZRISAG-ZDUSSCGKSA-N 453.667 4.189 0 1 JIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(NC(=O)C[C@@H]4Nc5ccccc5NC4=O)cc1)[C@@H](C2)C3=O 587442896 ZQDWKXJJDJMBAV-FGJOCGMUSA-N 483.524 4.119 0 1 JIAF COc1nccc(I)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573191 YHTAMUNILRRKGH-VQIMIIECSA-N 475.238 4.103 0 1 JIAF COc1ccc(C(=O)C2CCN(C(=O)CCCc3nc(O)c4csc(C)c4n3)CC2)cc1C 653878783 PPFZSMPPXPFDAK-UHFFFAOYSA-N 467.591 4.467 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1c(C(F)(F)F)nn(C)c1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962618782 FLYCGSWREVIFLH-FUHWJXTLSA-N 481.471 4.286 0 1 JIAF C[C@@]1(c2cccc3c2OC(F)(F)C(F)(F)O3)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962981694 VQPAKLHKXDCTLI-DIFFPNOSSA-N 467.749 4.437 0 1 JIAF CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@]12c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963151430 SYILAMCOTDVVCR-UBMNLSNXSA-N 481.615 4.300 0 1 JIAF CCOC(=O)c1cc([C@]2(C)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)on1 963854382 PVSQQAAZEWDSFX-GYCJOSAFSA-N 458.511 4.060 0 1 JIAF C=CC(=O)Nc1cccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)c1 1857544706 DCEGBQPOMMDCKI-UHFFFAOYSA-N 458.305 4.023 0 1 JIAF CCN(c1cc2occ(C)c2c(C(=O)NCc2c(OC)cc(C)nc2O)c1C)C1CCOCC1 1857747472 ZTOAAMOSOKIAKY-UHFFFAOYSA-N 467.566 4.403 0 1 JIAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@H]2[C@H]3C)cc1 2356320318 WQUFYJCOTSLWEP-YSFMOLCDSA-N 497.661 4.372 0 1 JIAF C=C1NC(=O)C2=C1[C@H](C(=O)O)[C@](C)(C(C)=CC=CC=C[C@H](C)[C@H](O)C(C)C)C1=C2[C@H](C)[C@@H](O)CC1 2356715471 XZVXDGKWYMFGNR-AOCNGFBQSA-N 481.633 4.446 0 1 JIAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2cccc3ccccc23)cc1 61908436 GMRXAFKIPGBBGH-MHZLTWQESA-N 478.614 4.176 0 3 JIAF COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Br)cc3)C[C@@H]2CSC)cc1 61923618 JEBTZDPCNLMQST-AUUYWEPGSA-N 463.397 4.429 0 3 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296921 ADRSEVZHAARGPF-KPFFTGBYSA-N 464.324 4.009 0 1 JIAF CCCCCN(C)C(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 13827157 FYKCCCZUJJEMQA-KZDDHRSZSA-N 454.567 4.458 0 1 JIAF Cc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12 28459562 IUEXSERAHJBXBR-NRFANRHFSA-N 455.605 4.204 0 1 JIAF COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NCc3ccc5c(c3)NC(=O)CS5)C4)c2c1 28703202 USSQNKOMDASVHX-GOSISDBHSA-N 471.586 4.120 0 1 JIAF O=C(NCCN1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)[C@H](CO)c1ccccc1 29555773 RLCYPHLASNMAGQ-SLQPCKNISA-N 477.555 4.167 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)NCc1ccccc1 31905402 YQUQMCNBOBSLRO-XMMPIXPASA-N 461.562 4.413 0 1 JIAF CCN(CC)c1ncc(-c2ccccc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 34313343 PINULNVBCYPIJX-QHCPKHFHSA-N 491.592 4.466 0 1 JIAF O=C(NCCN1CCCCC1)N1CCCN(c2ncnc3cc(-c4ccccc4)sc23)CC1 45315055 RXUDNOCUZUCOGS-UHFFFAOYSA-N 464.639 4.066 0 1 JIAF CC(C)COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3)nc12 63298393 DDDPTRGZLJPPQR-UHFFFAOYSA-N 464.545 4.458 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@H](C)NC(=O)c1csc(-c2ccccc2OCC)n1 82070749 PCEQOYCEYJOEHF-IBGZPJMESA-N 474.671 4.346 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 82213943 ZXWZLMXLTLLNPE-KKIAOLGVSA-N 464.606 4.285 0 1 JIAF CC[C@H](N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1 95553614 CMNAHEBAHXWERL-UPVQGACJSA-N 453.546 4.123 0 1 JIAF COC(=O)C1=C(C)N2CCO[C@@]2(C)[C@@H](C(=O)OCc2ccccc2)[C@@H]1c1cccc(Cl)c1 95558370 PWLHZKKPPTXZSJ-RQTOMXEWSA-N 455.938 4.292 0 1 JIAF Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F 95585726 ZWQHQPKNAATKSU-UHFFFAOYSA-N 483.909 4.463 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@H](C)CO2 95686910 TVFIPTUYDRXCGZ-UZINWLIJSA-N 496.652 4.224 0 1 JIAF CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 100490758 FUQMSFDUKMSWOU-BSDSXHPESA-N 489.617 4.320 0 1 JIAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2cnco2)cc1 101403139 JDYTXELXHKVAIL-NIJIEXERSA-N 475.561 4.369 0 1 JIAF CCCCN(CC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(Br)cc1 103623255 BKMJEVVEQGDRKQ-UHFFFAOYSA-N 477.432 4.161 0 1 JIAF Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@@H](c3ccccc3)[C@H]2C1 104256738 HLOGVJRVWAHNFV-ZRPYYTAHSA-N 467.363 4.121 0 1 JIAF Cc1ccc(Cl)cc1N[C@H](C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116735721 UUIQQNYNMJPESN-MRXNPFEDSA-N 469.969 4.466 0 1 JIAF CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc(N2CCOCC2)c1OCC 118160989 WIKQRHFJJOFCIA-UHFFFAOYSA-N 491.548 4.200 0 1 JIAF Cn1cc(-c2cc(C(=O)NCC(C)(C)O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146720415 FBYKOMCZXJNGGX-UHFFFAOYSA-N 467.472 4.105 0 1 JIAF CNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)cc1C 147627285 QNSLMHJZTSODDJ-UHFFFAOYSA-N 456.472 4.458 0 1 JIAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)[C@@H](c4ccccc4)N4CCCCC4)cc23)c1 168610241 OYNOTANVUQGHGT-RUZDIDTESA-N 489.601 4.043 0 1 JIAF COc1cc([C@@H]2[C@@H](COC(C)=O)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc(OC)c1OC 169334541 AJTWXAHCGANVKW-INYSMAPRSA-N 493.556 4.401 0 1 JIAF O[C@H]1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nc3)CC2)C1 169706911 DEXZHKNXZYDRKP-QFIPXVFZSA-N 498.635 4.269 0 1 JIAF COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(Cl)c(=O)n(C)c1)[C@H]2c1ccc(Cl)cc1 220221387 FUXOAMWDPVPAFQ-FQEVSTJZSA-N 496.354 4.340 0 1 JIAF C[C@]12CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]1C[C@](C)(CO)[C@H](O)[C@H]2O 257549104 TVXOVTFPCNWYNK-ZZNYUKDESA-N 490.725 4.055 0 1 JIAF O=P(O)(O)C(O)(CCc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)(O)O 261088298 DAGCZRZIBKJHGF-UHFFFAOYSA-N 462.331 4.187 0 1 JIAF Nc1ncnn2c1c(-c1ccc(Oc3ccccc3)cc1)nc2[C@H]1CC[C@H](CNCCO)CC1 261163904 RKHHDTPLRFVOEN-KESTWPANSA-N 458.566 4.022 0 1 JIAF COc1ccc(C[C@@H]2c3ccc(NC(C)=O)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 473094897 WQHSCAROEWUZMT-AREMUKBSSA-N 487.600 4.121 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(I)cnc3[nH]2)cc1 586948145 FGDZWNCPHPEWIP-UHFFFAOYSA-N 490.326 4.339 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(Br)c(F)c3[nH]2)c1 586951414 MNUHDGAOCZOIPO-UHFFFAOYSA-N 489.164 4.335 0 1 JIAF Cc1c(-c2nc3c(Cl)ncc(I)c3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029356 MVJKQQQDSHLVMC-UHFFFAOYSA-N 483.722 4.366 0 1 JIAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cc2N1 587126581 LKBOWUWRWJYFCT-JMCQJSRRSA-N 453.368 4.027 0 1 JIAF N[C@@]1(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)C[C@@H]1c1ccccc1F 587153755 BWMGHPUPIUVEGZ-QRQCRPRQSA-N 456.930 4.498 0 1 JIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc5c(cc4[nH]3)OCCCO5)o2)c1 587157096 FZITWPURGNNULY-UHFFFAOYSA-N 459.275 4.461 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(CC4(CCNCC4)Oc4ccc(Br)cc41)[C@@H](C2)C3=O 587416830 GINMGIRRXGPNBX-GAJHUEQPSA-N 456.336 4.005 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(I)ccnc1F 587568214 GSBAADSOLIKNRU-CRAIPNDOSA-N 463.202 4.234 0 1 JIAF Cc1cccc([C@H](O)[C@]2(c3cccc(C)n3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587587580 NHBFNQLLNPITBX-DURWQBQJSA-N 454.482 4.390 0 1 JIAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c(O)ccc(O)c21 587608061 KDYZGKIJFZFICH-HOFKKMOUSA-N 452.418 4.253 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cnc3nccnc23)N1 587685516 RFRSNLLDMZHEFA-AYVTZFPOSA-N 452.125 4.313 0 1 JIAF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccc(Br)cc1)c1ccccn1 653890213 CUCMKHWDCUIHOE-JOCHJYFZSA-N 489.377 4.464 0 1 JIAF COc1ccc2c(c1OC)[C@](C(=O)O)(c1c(C)[nH]c3ccccc13)N(C(=O)c1ccccc1N)CC2 963135908 GBODBLZKCJEWGV-NDEPHWFRSA-N 485.540 4.102 0 1 JIAF COc1ncccc1[C@@]1(c2ccccn2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199111 WBKOMOQGZARLBU-DYESRHJHSA-N 463.843 4.048 0 1 JIAF COc1ccc(Cl)c2c1CCN[C@]21CCCc2c1ccn2S(=O)(=O)c1ccc(C)cc1 963271927 XRMOVDIMTOHQPT-DEOSSOPVSA-N 456.995 4.421 0 1 JIAF CC1=C([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)C(C)(C)CC=C1 963685889 IXUOHQHVIRTAPW-SONWIMMPSA-N 460.574 4.062 0 1 JIAF C=CC(=O)Nc1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1 1857595386 ZNMYHQSTGGGHSX-UHFFFAOYSA-N 458.305 4.023 0 1 JIAF Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)[C@@H]4CCCN4)cc3)c2)n1 1857744957 ZNYWGMBLRULQHE-QHCPKHFHSA-N 491.617 4.094 0 1 JIAF O=C(COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)N1CCN(Cc2ccccc2)CC1 1857768111 QTHSJFVNMSPEDV-UHFFFAOYSA-N 454.526 4.183 0 1 JIAF CC1=C[C@H](CN2CCN(c3ccccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356302736 WPPBFNWLGIJMMV-YTFSRNRJSA-N 475.641 4.084 0 1 JIAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CCC(=O)CCC[C@H](C)CC=C[C@@H]3[C@H]1O 2356327998 MUWRTUOAFXGGOC-DFCUQIBJSA-N 479.617 4.068 0 1 JIAF COc1cc(OC)c2c(c1)O[C@]1(c3ccc4c(c3)OCO4)[C@H](c3ccccc3)C[C@@H](O)[C@]21OC 2356667853 SKVASQVJEVFEOC-HCSVXLCASA-N 462.498 4.111 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4044088 MBTBGVOJTAOSCO-IAPPQJPRSA-N 484.600 4.126 0 1 JIAF CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)c1c[nH]c2ccccc12 26184508 ADROAEPHWXPRTM-AREMUKBSSA-N 496.611 4.062 0 1 JIAF CN1c2ccccc2C(c2ccccc2F)=NC[C@@H]1CNC(=O)CCC(=O)OCc1ccccc1 27522735 JEJDPIGGWJSKQS-NRFANRHFSA-N 473.548 4.121 0 1 JIAF NCCCCCNC(=O)Cn1c(-c2ccc3ccccc3c2)nc2ccc(Br)cc2c1=O 27891273 MRFLXHSGRLWBQR-UHFFFAOYSA-N 493.405 4.224 0 1 JIAF O=C1C2=C(CCCC2)C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 28876265 RERVVDVRYYKMKB-UHFFFAOYSA-N 461.528 4.378 0 1 JIAF CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cc(C)cc(C)n4)s3)ccc2O)CC1 36184885 LSRMBMYSYMLMEU-UHFFFAOYSA-N 483.619 4.060 0 1 JIAF O=C(NCCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 40892603 IGSVNKNPJVFZQR-XMMPIXPASA-N 459.521 4.158 0 1 JIAF CNCc1c(NC(=O)OC[C@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c(C)nn1C 45371219 MGOLGCRWUARCLB-FQEVSTJZSA-N 492.605 4.315 0 1 JIAF CC(=O)Nc1sc2c(c1Cc1nnc(S)n1NC(=O)c1ccc(Cl)cc1)CCCC2 72171085 GWVIPPFFKAJRAS-UHFFFAOYSA-N 462.000 4.094 0 1 JIAF CCCCOCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(CC)n1 82071859 CKWSVROFTCUTTG-LJQANCHMSA-N 450.626 4.097 0 1 JIAF COc1cc(-c2nc3c(NCCCc4ccccc4)ncnc3n2C[C@H]2CCCO2)ccc1O 82179790 FGMALOFJYGGMQF-HXUWFJFHSA-N 459.550 4.431 0 1 JIAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCCc3ccc(O)cc3)c2cc1OC 82214522 PVHXAJRSBPERCS-HSZRJFAPSA-N 474.561 4.177 0 1 JIAF O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1 84596565 WHRWTQQPTZHXRY-VWLOTQADSA-N 488.519 4.224 0 1 JIAF CCCCC/C=C\C=C\C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 85645967 XMXZQPNIMGCMHC-CRIQRQLCSA-N 498.660 4.059 0 1 JIAF biogenic,in-vitro COc1cccc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c1C 95562748 JXXRMCOYDPMQEY-CWAQXLGLSA-N 484.600 4.258 0 1 JIAF in-vitro CN(C)C[C@H]1CCn2cc(c3ccccc32)[C@H]2C(=O)N=C(O)[C@@H]2c2cn(c3ccccc23)CCO1 95569943 DRIXYLZMWNQAEJ-IAIFEWERSA-N 470.573 4.311 0 1 JIAF Cc1cc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1 96934840 IADNREBLRPALIE-UHFFFAOYSA-N 457.983 4.257 0 1 JIAF COc1ccccc1OCCN1C[C@@H](CCOc2ccc3c(c2)[nH]c2ccccc23)OCC1=O 96939540 JOWLLJZZTKLCBM-HXUWFJFHSA-N 460.530 4.405 0 1 JIAF CN=[S@](C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 101420614 GZBXTXQBJOIIGN-AUOLZGSSSA-N 456.538 4.220 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCN1CCN(C)CC1 104267839 ZZOBKAKIAWVEQU-GOTSBHOMSA-N 467.029 4.247 0 1 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 105158701 DNFJSIPZGYBGON-ZADMPFIPSA-N 468.546 4.364 0 1 JIAF Cc1c(C(=O)CC(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)[n+](=O)c2ccccc2n1O 138310579 QIISJCMHJCZTGN-UHFFFAOYSA-O 450.515 4.129 0 1 JIAF Cc1ccc(NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)c(S(N)(=O)=O)c1 146110090 RWIPRVONYAMWLE-UHFFFAOYSA-N 471.387 4.417 0 1 JIAF O=C(Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1)N1Cc2cccc(Cl)c2C1 167580118 UXRLWFBZLDTSEF-UHFFFAOYSA-N 461.953 4.245 0 1 JIAF COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(C)=O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 169290435 MQMDKPZWEWBJGP-SEVBTOFSSA-N 464.643 4.108 0 1 JIAF O=C(N[C@H](CCO)C1CC1)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1 169710659 SAFAGUBSXQVYKR-TZIWHRDSSA-N 451.548 4.288 0 1 JIAF NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)C[C@@H](C(F)(F)F)O1 223535107 LKJAOKBSWHVMOZ-SUMWQHHRSA-N 466.769 4.096 0 1 JIAF COC[C@@H]1CCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225121639 MUHCBVZRUASUTD-ZFWWWQNUSA-N 495.630 4.080 0 1 JIAF COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OCC=C2 253995358 LMOIMHSPFQECJG-HSZRJFAPSA-N 454.523 4.081 0 1 JIAF O=C1NC(=O)/C(=C\c2cc(Br)ccc2OCc2nnc(-c3ccccc3)o2)S1 299841341 ZIFFPKHIUGVHME-OQLLNIDSSA-N 458.293 4.402 0 1 JIAF N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cnc(Nc5ncc(C(F)(F)F)cc5F)nc4)n3n2)CC1 299849264 BRCDCJKDCOIRKS-SHTZXODSSA-N 487.465 4.165 0 1 JIAF O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1 299849275 DMLAHSXNNPCRCV-JNSHFYNHSA-N 458.421 4.366 0 1 JIAF COC(=O)c1cc(Cl)c2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c2c1 586944146 MCQMSFYTGKJBTB-UHFFFAOYSA-N 475.979 4.252 0 1 JIAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587043902 XAECAYYSSDGIRT-CQSZACIVSA-N 461.874 4.165 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(C(=O)O)cc(F)cc4[nH]3)cc2)c1C(F)(F)F 587114493 CGIXWXTWJIYDCO-UHFFFAOYSA-N 462.359 4.448 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(Br)cc5[nH]4)nc3n2)cn1 587128282 KMLDRHIZUQVDCC-UHFFFAOYSA-N 487.312 4.369 0 1 JIAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1OCC(=O)O 587346188 HMTRFWTZCOXVJB-ZCYQVOJMSA-N 452.434 4.278 0 1 JIAF C[C@]1(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349360 UOVITIKCVJKHND-ATIYNZHBSA-N 459.429 4.345 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1c4ccnc-4[nH]c(I)c1Cl)[C@@H](C2)C3=O 587428400 OLCFRDBZXSIRMK-QFYYESIMSA-N 466.662 4.270 0 1 JIAF COC(=O)[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541781 VGYQWYZQSICCDC-XMSQKQJNSA-N 455.260 4.185 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)COC1(C)C 587583792 UXYOVBXIHWUQOM-OSWQYVSFSA-N 455.507 4.485 0 1 JIAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587589587 VTTLYYYUTVGXCK-FHLBMDLUSA-N 483.517 4.055 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1 587617905 RDCCFDKGCZSHBG-LBNPDIFZSA-N 498.443 4.226 0 1 JIAF O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657217 QYSLRJBKNVHFSL-UHFFFAOYSA-N 490.966 4.314 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3cc(Cl)cn3)c(=O)c3ccccc23)c(O)c1 587665826 RRSJYQZGVBQPFC-OAHLLOKOSA-N 465.941 4.367 0 1 JIAF C[C@@H]1CCc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N1C(=O)c1ccc(O)cc1O 653663523 JEULTWLFDMZUPQ-MRXNPFEDSA-N 470.529 4.228 0 1 JIAF CCOC(=O)CC[C@]1(c2ccc(CN3CCC4(CC3)OCCO4)cc2)NCCc2cc(C)c(F)cc21 962373786 JPZJXACUPXFUGU-GDLZYMKVSA-N 496.623 4.206 0 1 JIAF COc1ccc(OC)c([C@@]2(c3ccc(C)nc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962711729 SUWSVCHWRCMLFI-QPPBQGQZSA-N 490.453 4.456 0 1 JIAF Cc1c2c(nn1C)[C@](c1ccc(Cl)cc1)(c1ccc(Br)cc1)N[C@@H](C(=O)O)C2 962713027 OXMVMHNPAXFWBW-WIYYLYMNSA-N 460.759 4.035 0 1 JIAF NC(=O)c1cc([C@]2(c3ccccc3F)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c[nH]1 962963502 XLQQBRXFOFORLV-XMMPIXPASA-N 473.470 4.215 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cc(Br)cnc1Cl 963151271 STPHXYODCPOIGP-NWDGAFQWSA-N 474.764 4.290 0 1 JIAF CO[C@@H]1CCOC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)cc4)cc3)CC2)C1 1772577287 MQPPHSZXMWBETP-RUZDIDTESA-N 453.579 4.443 0 1 JIAF Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)s1 1772582898 YVNHSZYGEWWXAF-AWEZNQCLSA-N 478.496 4.483 0 1 JIAF O=C(CN1C(=O)NC2(C1=O)c1ccccc1-c1ccccc12)Nc1ccc(Cl)cc1Cl 1857558430 BCXVSGVMUFTGQQ-UHFFFAOYSA-N 452.297 4.408 0 1 JIAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(OC)c(OC)c3)[C@@H](CCc3ccccc3)C2)cc1 1857596434 CPIOWSQOUGRPIZ-DEOSSOPVSA-N 488.584 4.198 0 1 JIAF COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OC1CCNCC1 1857647374 KHOPFPLBBABLFV-UHFFFAOYSA-N 450.583 4.449 0 1 JIAF CCc1ccc(N2CC=C(c3nc(COc4ccc(-n5cnnn5)cc4F)cs3)CC2)nc1 1911583586 QYXFTTMILMFNSQ-UHFFFAOYSA-N 463.542 4.088 0 1 JIAF CC[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@@]21C 2356338191 PLZPNDBFLGCZTJ-FRGNILMWSA-N 476.610 4.249 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C[C@@H]2C(=O)OC[C@@H]21)OCO3 2356550623 IIEOCQLKEFBZIS-IUKKYPGJSA-N 496.512 4.004 0 1 JIAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H]2CCc3cc(O)c(OC)cc3C2)OC(C)=O)ccc1O 2356580315 OPJGHFHNESHVPW-HOKHCIIBSA-N 486.561 4.106 0 1 JIAF COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@](C)(CC[C@@]4(O)C(C)(C)OC(=O)CC[C@]24C)O3)cc1 2356728548 MOBUBGUDFJFGGR-HVLDEAOBSA-N 468.546 4.272 0 1 JIAF CCCCCC(=O)N1C[C@@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 61923071 WUVJMDPTQLSJTN-UBFVSLLYSA-N 476.577 4.091 0 3 JIAF COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487121 FEZXALPALPPGMO-QHCPKHFHSA-N 467.610 4.281 0 1 JIAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1OC 4079000 RBWPKLIPNITNLC-RSXGOPAZSA-N 459.546 4.178 0 1 JIAF COc1cccc2c1O[C@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1 9615208 BPNTYPQXFKGONN-FUFSCUOVSA-N 498.583 4.427 0 1 JIAF Cc1ccc(CNC(=O)[C@@H](CC(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 15957875 RFOSIQNCWLNPCZ-QDPGVEIFSA-N 472.589 4.243 0 1 JIAF biogenic COc1ccc(OP(=O)(Oc2ccc(OC)cc2)[C@@H]2CCCN2C(=O)[C@H]2CCCN2)cc1 26000208 SHIONCUNFVZZAI-FGZHOGPDSA-N 460.467 4.055 0 1 JIAF COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl 26376622 RSIFAPRZMRWEKC-UHFFFAOYSA-N 461.345 4.355 0 1 JIAF Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)o1 28712462 FEBUQPUIWDHVMW-UHFFFAOYSA-N 462.623 4.367 0 1 JIAF C[C@@H]1CCCC[C@@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)Cc1ccccc1 29334174 XFAWSTHURRVWFP-DPVDDIEESA-N 491.632 4.494 0 1 JIAF c1ccc(Cn2c(NC3CCN(C[C@@H]4COc5ccccc5O4)CC3)nc3cccnc32)cc1 29568348 YXCDBSUEWQVLRU-JOCHJYFZSA-N 455.562 4.196 0 1 JIAF Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(OC(F)(F)F)cc1C)CC2 40847862 XQVNYKVZIKLUST-UHFFFAOYSA-N 458.444 4.007 0 1 JIAF COc1c([C@H]2C[C@@H]2c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C 59185700 HEKAVWSAFBOGOD-MOPGFXCFSA-N 485.606 4.082 0 1 JIAF COc1ccc([C@H](C)CN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC 64491803 KAZRQWNQMDRZLD-WHXUGTBJSA-N 480.605 4.368 0 1 JIAF COc1ccc([C@@H]2[C@@H]([C@@H](O)c3ccsc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71296772 PEEBFLNDSNEUCH-BDTNDASRSA-N 455.532 4.220 0 1 JIAF NS(=O)(=O)c1ccc(CCNc2nc(NCCc3ccc(Cl)cc3)nc3ccccc23)cc1 71316003 HYDYVUPTSSQFHY-UHFFFAOYSA-N 482.009 4.240 0 1 JIAF CC(=O)c1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2Cc2ccccc2Cl)cc1 82191264 BGNHASFBVPXSHI-HNNXBMFYSA-N 489.963 4.288 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cccc(NC(C)=O)c2)cs1 82195068 VKJGQYKVBWLCBI-WEYGHZABSA-N 458.628 4.041 0 1 JIAF O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197793 ZAHUCYDOSKCQHZ-RPWUZVMVSA-N 464.537 4.010 0 1 JIAF Cc1ncsc1CCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82209303 BQQGCWRUMCVFPJ-HXUWFJFHSA-N 465.623 4.025 0 1 JIAF CC(=O)NCCn1c(-c2ccsc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82221705 NZEDACWSQNWUPK-UHFFFAOYSA-N 460.485 4.322 0 1 JIAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1 96284003 UHUCZYJVWVZKAH-AREMUKBSSA-N 468.601 4.307 0 1 JIAF Cc1c(C(=O)NCCN2CCCCC2)sc2ncnc(Nc3cccnc3OC(C)C)c12 118819492 HUIBZLZONCXNCL-UHFFFAOYSA-N 454.600 4.141 0 1 JIAF CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cccnc5)s4)c3)sc2C1 167962617 DTVKAWOSNDOAOP-UHFFFAOYSA-N 489.626 4.437 0 1 JIAF CCS(=O)(=O)Nc1ccccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1 198745535 ZGVRUEHWRJFEDB-UHFFFAOYSA-N 453.543 4.370 0 1 JIAF O=C(COc1ccccc1Cl)N1CCc2cc3nccc(N4CCN5CCC[C@@H]5C4)c3cc21 206877481 XMTUEDXPXFCLMS-LJQANCHMSA-N 462.981 4.141 0 1 JIAF N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(Cl)c3)cn2CCN2CCCC2)CC1 219783531 BQJKHAVFMIHHLG-UHFFFAOYSA-N 495.006 4.066 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@H]3C(C)(C)OC(=O)CC[C@]3(C)[C@H]1C2 257618449 XBPVWACQUMEORV-YMANESLKSA-N 486.561 4.057 0 1 JIAF endogenous,in-man CCOC(=O)Cc1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2c1 586945156 ZIGLFWALOIQDLW-UHFFFAOYSA-N 491.569 4.017 0 1 JIAF CC1=C(c2ccc3[nH]c(-c4ccc(S(=O)(=O)Nc5cccc(C)c5C)cc4)nc3c2)NNC(=O)C1 586949317 RLLDTIFFIURHQZ-UHFFFAOYSA-N 487.585 4.403 0 1 JIAF NS(=O)(=O)c1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1Br 586993948 MSTHWBLOKKZFDS-UHFFFAOYSA-N 481.327 4.229 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@@H]4OCCc5ccsc54)[nH]c3c2)cc1 587035829 UHOXHZPJGJCPIZ-FQEVSTJZSA-N 455.561 4.290 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587050282 XOFFWQXKNCNPIL-VOTSOKGWSA-N 452.824 4.367 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2c(O)ncnc2[nH]1 587055403 BJUBJEGIMMQLIR-JQWIXIFHSA-N 466.325 4.495 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(C(F)(Br)Br)nc2c1 587088995 VQPZNWUVPJYDTK-UHFFFAOYSA-N 458.907 4.372 0 1 JIAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12 587120459 JYXTYPPCBFBLQG-UHFFFAOYSA-N 486.479 4.209 0 1 JIAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cc2N1 587126586 LKBOWUWRWJYFCT-KRTXAFLBSA-N 453.368 4.027 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](c3ccc(F)cc3)N(C)C)[nH]c2c1 587164721 ZMKVEWMITHAOKK-QFIPXVFZSA-N 454.527 4.162 0 1 JIAF COc1cncc(N)c1-c1nc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2[nH]1 587252287 BSSPXPYQCKHFLP-UHFFFAOYSA-N 463.441 4.035 0 1 JIAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334311 DRBVBRXETLFMCM-ZVUIFXONSA-N 483.536 4.229 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342720 GUKYRVDYKPWGDT-COFKYPDJSA-N 499.535 4.449 0 1 JIAF CCOC(=O)C1(C(=O)OCC)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346559 JJDDTLMKWXPWPH-OAQYLSRUSA-N 470.493 4.316 0 1 JIAF COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532337 MCDOFRLKOBXMBN-AREMUKBSSA-N 488.569 4.439 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@@H]3CCc4nnc(C5CC5)n4C3)c(=O)c3ccccc23)cc1OCC 587669631 LIWJPRBWGYKUGM-LJQANCHMSA-N 499.571 4.233 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=COc1ccc(Br)cc12 587677765 BFYFFVOGIATWDN-AYLIAGHASA-N 483.131 4.489 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](C(=O)O)Oc3ccc(Br)cc32)N1 587687524 UXRTUFXSDMBYNF-CVFAGQLSSA-N 485.147 4.364 0 1 JIAF COc1ccc(OC)c([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587808725 QOPVBOWZGZDDJR-XUSGNXJCSA-N 452.320 4.248 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C(F)(F)F)NCCc2cc3cccc(OC)c3nc21 963047429 QASATMCYLDSRSP-DEOSSOPVSA-N 472.463 4.174 0 1 JIAF C[C@H](C(=O)N[C@@H]1C[C@H]1C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772597470 NJWPIAOOGONLIJ-WUGFPGBASA-N 471.548 4.401 0 1 JIAF CCC[C@@H]1c2cc[nH]c2C=C(CN=c2cc[cH-][nH]2)[C@H]1C(=O)CC(=O)CCc1ccc(O)c(OC)c1 2356303300 QHHCHKUULWDPLN-SKCUWOTOSA-N 474.581 4.435 0 1 JIAF OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(CN2CCCCC2)cs1 15924832 HIWQSBVZHXCGJR-UHFFFAOYSA-N 476.650 4.430 0 3 JIAF O=C(O)CCc1ccccc1C[C@H]1COCO[C@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1 3790837 HCEWBDHVSXMPDT-GBXCKJPGSA-N 498.963 4.222 0 1 JIAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049679 QQNQROHJYPAEET-XODKDNOYSA-N 461.331 4.100 0 1 JIAF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)c1OC 4080341 CYVOAFYDFBSLBE-REWPJTCUSA-N 454.910 4.401 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCN1CCOCC1 4151974 CKJKUGMQGVHNLR-PXJZQJOASA-N 499.611 4.293 0 1 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 13441218 UTFHAGDGYYWINF-IVZQSRNASA-N 456.970 4.366 0 1 JIAF COc1ccccc1CN1CC(=O)N2[C@@H](c3ccccc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15955473 DDDCKYOFPFSPLA-LXFBAYGMSA-N 481.552 4.070 0 1 JIAF biogenic N[C@H](CC(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1ccc(Cl)cc1 28396594 YTRCBADLIIXIPE-XMMPIXPASA-N 483.081 4.473 0 1 JIAF COc1ccc2c(c1)c(CCOC(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 28862915 XZTRRPDTHSGHNI-UHFFFAOYSA-N 489.912 4.167 0 1 JIAF O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC[C@@H]1CCO 34643545 FIUQBVQVQVVBHN-HSZRJFAPSA-N 478.559 4.407 0 1 JIAF CCOC(=O)n1c(-c2nn(-c3ccc(OC)cc3)c(=O)n3c2nc2ccccc23)nc2ccccc21 40395013 JGBNATSMVCMXEB-UHFFFAOYSA-N 480.484 4.063 0 1 JIAF NC(=O)CN[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1 53093616 LIDNJZKMWRAZAQ-RBUKOAKNSA-N 487.444 4.015 0 1 JIAF COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]cnc23)cc1OC 84632347 GWXOQRCTLWPCOU-UHFFFAOYSA-N 459.510 4.408 0 1 JIAF CCN1CCN(c2nc(C)cc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)CC1 84739408 HTBYSOBOQYGZJV-UHFFFAOYSA-N 454.022 4.433 0 1 JIAF CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(F)c2c1=O 88346147 QVCKZITXUCIMTF-UHFFFAOYSA-N 462.460 4.003 0 1 JIAF O=C1N[C@H](Cc2ccccc2)COCc2cn(nn2)CC[C@@H]1Cc1ccc(-c2ccccc2)cc1 95663774 WSFHATRTGZNAIV-KAYWLYCHSA-N 466.585 4.452 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2ncc(C3=CCCC3)cc2C1=O 95733522 SHPIGGYHGMASQB-NXMSCROESA-N 496.583 4.172 0 1 JIAF CN[C@@H](C)C(=O)N[C@H]1CN(CCC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O 96285512 HGJIBFVQRAYBID-OFVILXPXSA-N 472.633 4.332 0 1 JIAF CN1CCN(Cc2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3c2)CC1 113256479 ALOWRTMFJGVUFD-UHFFFAOYSA-N 462.557 4.152 0 1 JIAF O=S(=O)(NCc1cccc(F)c1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1 118350530 HQQQBRURCVIDJN-UHFFFAOYSA-N 482.002 4.221 0 1 JIAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(OCCN3CCCC3)n2)on1 141205382 MVXHOXOZAJVHRI-UHFFFAOYSA-N 452.563 4.019 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cc[n+](Cc3ccccc3)cc1Br)C2 150187899 WBXLGRPEPUDTKJ-IBGZPJMESA-N 453.356 4.400 0 1 JIAF CC(C)(C)OC(=O)NCC1CCN(C(=O)[C@@H]2CCC(=O)N2Cc2c(Cl)cccc2Cl)CC1 169334391 RHOTZPKPLSMIQP-IBGZPJMESA-N 484.424 4.248 0 1 JIAF C[C@H](C(=O)O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 169621727 YVBBHGWYMPLXND-WUFWDKOHSA-N 450.660 4.475 0 1 JIAF COC(=O)c1c(-n2c(O)c3c(c2O)[C@]2(C(=O)Nc4c(C)cccc42)N2CCC[C@@H]32)sc(C)c1C 169690006 KMKSSDFSZZSWTI-ODCWNRFASA-N 479.558 4.008 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1OCCO 169695266 PLGXUQQCRKXKLB-RTWAWAEBSA-N 478.570 4.070 0 1 JIAF CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cc(CO)ccc3-4)cc2)C1 169703896 GZYLTBSPSPWEKF-UHFFFAOYSA-N 453.542 4.425 0 1 JIAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCCC(=O)O)Cc2ccc3scnc3c2)c1 205004753 ZMTUGNHKXCBSOC-HHHXNRCGSA-N 493.629 4.340 0 1 JIAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3cccc(F)c3)[nH]c12 205653810 JWUSJQYPYLBUPY-UHFFFAOYSA-N 455.497 4.480 0 1 JIAF COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C)cc(-c4cc(C)ccn4)n3)n2)c1 238809213 MSCVYAKWDWHBNM-UHFFFAOYSA-N 454.486 4.458 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@H]2c2c(F)cccc2Cl)cc1 299855259 AVFSLFVPCVAWQW-AOMKIAJQSA-N 457.914 4.101 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1[nH]c4ncc(I)c-4cc1Cl)[C@@H](C2)C3=O 587430189 ZFCFHKJZQGIALU-BTDLBPIBSA-N 466.662 4.270 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(CO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598104 WGORDRUXQJOILB-IBVKSMDESA-N 467.518 4.283 0 1 JIAF O=C1C[C@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CN1Cc1ccccc1 587657458 XNPYMNWWRWZRQQ-SFHVURJKSA-N 459.452 4.031 0 1 JIAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc2N1 587658295 KBNWMWIIJRNBQR-KZULUSFZSA-N 471.414 4.395 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)C(=O)NC3CC3)c(=O)c3ccccc23)c(O)c1 587662025 FIUHXELVESFGEK-UHFFFAOYSA-N 476.577 4.095 0 1 JIAF COC(=O)[C@@]1(c2ccccc2Br)N[C@H](C)Cc2cc(Br)c(F)cc21 587677008 JQTGMHAKEYFWLH-MGNBDDOMSA-N 457.137 4.302 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCCCC3)nc3ccccn3c2=O)N1 587790367 BOMUKUJJRYZIHC-LHSJRXKWSA-N 471.374 4.210 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)NC(C)(C)C)cc2)N1 587837923 AHYFRNWXTKALLA-BUXKBTBVSA-N 455.393 4.289 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ncccc1S(=O)(=O)N1CCCC1 587859377 INRKGZMBAOMLNX-UHFFFAOYSA-N 467.378 4.424 0 1 JIAF Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(C)c1OCC(=O)NC(C)(C)C 962637355 RPTDPQLQYUDKQE-UWJYYQICSA-N 494.510 4.184 0 1 JIAF Nc1nc(N2CCCCC2)c([C@H]2c3ccc(F)cc3C[C@H]3CCCN32)c(N2CCCCC2)n1 963092584 ABBDARAAVPKJED-NFBKMPQASA-N 450.606 4.288 0 1 JIAF CCOc1cc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc(I)c1OC 963636139 PWGYIJWRUNQPHC-FKIZINRSSA-N 483.346 4.339 0 1 JIAF CCn1nc(C)c([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)c1F 963797654 ZSNQNUCYUOUFDX-DEOSSOPVSA-N 490.535 4.206 0 1 JIAF CN1CCc2cn(C)nc2[C@@]1(c1cccc(Br)c1)c1ccccc1CN1CC=CC1 963953969 DYUVGSZGQUZJFJ-RUZDIDTESA-N 463.423 4.334 0 1 JIAF COC(=O)c1ccc2nc(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)[nH]c2c1 1911580118 IBHFUIWQQJJFHJ-UHFFFAOYSA-N 468.560 4.262 0 1 JIAF CCOC(=O)[C@@H]1Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@H]1c1ccc(Br)cc1 1911581860 KKZRKMILSQOEMS-IFMALSPDSA-N 468.347 4.424 0 1 JIAF COc1c(O)cc([C@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@H]2O)cc1O 2356474927 IZMSMYAPBBZFQP-JWQCQUIFSA-N 470.518 4.430 0 1 JIAF CC(=O)O[C@H](CCC(C)(C)O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@]5(CC[C@H](O)C[C@]45O)[C@H]3CC[C@@]21C 2356800207 PVEQNWMWSVQBPG-HWUGGJBGSA-N 492.697 4.229 0 1 JIAF CCC[C@H]1c2ccccc2[C@H]1CCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1 2356802336 SCPGCXRMBAHFOZ-MOPGFXCFSA-N 470.565 4.444 0 1 JIAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)c2cccc3ccccc23)cc1 61905033 WDGLAVBSWIBBMX-SANMLTNESA-N 464.587 4.247 0 3 JIAF O=C1Nc2ccc(Br)cc2[C@@](O)(C(=O)NCc2cccs2)N1c1ccccc1 2457829 ZSUDAZRYFWWCQW-HXUWFJFHSA-N 458.337 4.024 0 1 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN1CCCC1 4049230 NAASONDKHOFZFI-FYYLOGMGSA-N 486.410 4.152 0 1 JIAF CN(C)CC(C)(C)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1-c1ccco1 11782634 ZSYRLOFXPSPVHR-UHFFFAOYSA-N 470.577 4.006 0 1 JIAF COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)c1 16031709 LROAAUPURJQDKB-UFHPHHKVSA-N 499.542 4.209 0 1 JIAF biogenic CCCc1cc(=O)n2nc(N3CCC(C(=O)N[C@H](C)C45CC6CC(CC(C6)C4)C5)CC3)sc2n1 20416689 UCXBXFBJZSDGDV-KRGUIMPISA-N 483.682 4.041 0 1 JIAF CC(C)(C)c1cc2c(c(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)c1)OCCC2 40893125 WPIHEAQXRVNDBF-UHFFFAOYSA-N 462.587 4.069 0 1 JIAF COc1cc([C@@H]2C3=C(CN(C(=O)OC(C)(C)C)C3=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC 45494973 PPFNXOOPRCEXSA-NRFANRHFSA-N 496.516 4.030 0 1 JIAF Cc1ccc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1-c1nc2[nH]ncc2[nH]1 49034625 NTWALCBLPWMHBE-UHFFFAOYSA-N 470.455 4.369 0 1 JIAF Cc1cc([C@H](OC[C@@H](O)Cn2ccc(C)n2)c2ccncc2)c2cc(Br)ccc2n1 49110708 ZXTDIHOVIFZWBH-WMZHIEFXSA-N 467.367 4.373 0 1 JIAF CC(C)NC(=O)Cn1c(-c2ccccc2Cl)cn2cc(OCCCN3CCCCC3)cc2c1=O 58592620 UNLSEELNICLYTN-UHFFFAOYSA-N 485.028 4.201 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 82198727 CSJNPBTWTJBWQG-PMVMPFDFSA-N 496.585 4.176 0 1 JIAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CCc3ccccc3)N(C(=O)c3ccco3)C2)c1 82213788 JYOKKRUBILLYBB-KSNOWIBYSA-N 476.573 4.226 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccc(C)cc3)O[C@@H]1CO2 95888726 JHKODAIDGRSSDX-JCTONOIOSA-N 479.577 4.143 0 1 JIAF C[C@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@@H]3[C@@H](C)CO[C@]3(C)O5)C[C@@H]3[C@@H](C)CO[C@]3(C)O4)C[C@H]12 96900519 HFZTVRRNBDAJIS-PERNPGNGSA-N 456.579 4.487 0 1 JIAF CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 100490752 FUQMSFDUKMSWOU-TVFCKZIOSA-N 489.617 4.320 0 1 JIAF CCc1cc(=O)c2ccc(OCc3ccncc3)c(COC(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 101998863 BDZSPYRYUJLFBY-VSGBNLITSA-N 491.540 4.495 0 1 JIAF COc1ccc(C(=O)[C@H](C(=O)C(=O)Nc2nc3ccc(OC)cc3s2)c2ccc(OC)cc2)cc1 102956876 WUQJMVLOYYCXAM-JOCHJYFZSA-N 490.537 4.496 0 1 JIAF C/C=C(\C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937014 DXUFRIYNOOTWEO-ORMDPUHKSA-N 476.698 4.116 0 1 JIAF endogenous,in-man CC[C@H](O)[C@@](CC)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cccc21 141957790 ASSOYOVZFAFEDA-VQTJNVASSA-N 455.502 4.351 0 1 JIAF COC1(c2nc(C#N)c(-c3cc(C(=O)N4CC(c5ccc(C#N)cc5)C4)ccc3C)[nH]2)CCOCC1 142757330 JKADIYIPISACAT-UHFFFAOYSA-N 481.556 4.020 0 1 JIAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@H]2c2ccccc2OC)cc1 169694884 GZAQEEMPLBDWAC-RPWUZVMVSA-N 497.507 4.218 0 1 JIAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695742 XDZLGYYPNGLJMM-RPBOFIJWSA-N 476.529 4.255 0 1 JIAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709637 YCWBDEINSXYUJX-DJPFJPOOSA-N 484.503 4.252 0 1 JIAF O=C(O)c1ccc(NC(=O)[C@@H](Oc2ccc(Cl)cc2)c2ccc(S(=O)(=O)C3CC3)cc2)nc1 205608397 VICKYXCTCGJETM-NRFANRHFSA-N 486.933 4.128 0 1 JIAF COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccco4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)CC[C@H](O)[C@@]1(C)[C@@H]23 238749884 JHLMVSCVZOQCKM-AROWNXFZSA-N 456.579 4.232 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12 254127876 COQGXOPRUKTRJX-LKFSIGMXSA-N 498.604 4.449 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccc(F)cc1 261192753 ZTNICFPCCSHZEL-XYWHTSSQSA-N 453.558 4.055 0 1 JIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Br)cc1 299887087 YGZQGQPDRZTDQI-CJRIRRAGSA-N 462.340 4.466 0 1 JIAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)c1 586934909 ARNAAYBZPKEHIB-UHFFFAOYSA-N 451.268 4.026 0 1 JIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587223738 FJIOFIIGUWWODZ-JTQLQIEISA-N 458.234 4.308 0 1 JIAF Nc1ncc2c(n1)C[C@@H](c1ccco1)C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335916 MWYBSCPVVJNYGT-ANSMVEEYSA-N 457.461 4.481 0 1 JIAF COC(=O)[C@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338938 PARAYLNDAISDJH-YMSRPXOMSA-N 485.508 4.202 0 1 JIAF CCN(CC)CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587339405 QEDGUNNEVIYONF-LSYYVWMOSA-N 474.532 4.474 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](CSc1n[nH]c(C)n1)(c1ccc(Br)cc1)O2 587409355 LQGZSNUCDRXWBU-FQEVSTJZSA-N 459.369 4.419 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(C=C(C)N(Cc3ccc(OC)c(OC)c3)C(=O)C1)CC2=O 587474241 DEQDTSXXSUBZRC-AREMUKBSSA-N 451.519 4.402 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C2=C(Oc3cc(O)c(C)c(O)c31)[C@H](O)Oc1ccccc12 587482432 DWRCNMPQKGETJU-IZLXSDGUSA-N 488.492 4.440 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)Oc3ccc(Br)cc32)N1 587688468 XIFNUYQIYAUOSS-UGZDLDLSSA-N 483.131 4.489 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587702941 PPJXGTGRUSRMHA-BIBXISHDSA-N 454.723 4.417 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2c1=O 587779428 SIHWMCQBPOWUCB-MYODQAERSA-N 473.342 4.404 0 1 JIAF CCc1cc2c(cc1O)OC(N)=C(c1ncc(C)[nH]1)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587794230 UHKOARCBNZHBLU-YDGUKXNOSA-N 499.384 4.385 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587808245 PWYUDBCDQPPTSG-LAJNKCICSA-N 452.320 4.248 0 1 JIAF COc1cccc(Nc2nnc(SCC(=O)n3nc4cc3Oc3ccc(F)cc3-4)s2)c1 587875315 CZNLBZBVCRHSAF-UHFFFAOYSA-N 455.496 4.831 0 1 JIAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H]1S(C)(=O)=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670224 QGWCOYZUPYPYJZ-WMZHIEFXSA-N 497.535 4.214 0 1 JIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(F)c(CCN)c3)cc2NC(=N)C1 1772649132 PLXZOXHAUNCWRB-UHFFFAOYSA-N 465.573 4.404 0 1 JIAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(C3CCC3)CC2)c1O 1772655178 KXQRGBLDLNGRKH-GOSISDBHSA-N 468.019 4.066 0 1 JIAF CCOC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O 1857560111 PKJUQWSLBMUTAC-LSYYVWMOSA-N 454.526 4.092 0 1 JIAF CCN1CCc2ccc(-n3cc(C(=O)N4CCCCCC4)c4cc(OC)c(OC)cc4c3=O)cc21 1857754007 QSTQZUZCQAPQNJ-UHFFFAOYSA-N 475.589 4.407 0 1 JIAF CC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(CCCCN2CCNCC2)cc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c1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)cc1OC 769283 GQRFIWNTDWAQGV-GGAORHGYSA-N 454.910 4.401 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)cc1OC 776883 UJQSIRMFMJFVDD-YWZLYKJASA-N 454.523 4.171 0 1 JIAF CCCCN(CC)C(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 3630652 YQNJOTLLJGZWKK-BJKOFHAPSA-N 454.567 4.272 0 1 JIAF CC(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2 13588468 LRZXNDQFGPFXQR-QNGOZBTKSA-N 455.624 4.063 0 1 JIAF CCCCc1nc(-c2ccc(C)[n+]([O-])n2)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742410 YCXVGRRVBAZDNC-UHFFFAOYSA-N 466.549 4.125 0 1 JIAF CC(C)[C@H](CO)Nc1nc(NCc2cccc(I)c2)c2ncn(C(C)C)c2n1 26398248 FFLKTSQPQCHSCJ-INIZCTEOSA-N 494.381 4.053 0 1 JIAF CCCC[C@@H]1O[P@@](=O)(OC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 26733042 JGMQXPSFUSTZBV-DJRZFMOUSA-N 482.857 4.417 0 1 JIAF O=C(Nc1ccc(Br)cc1CN1C(=O)c2ccc(F)cc2C1=O)c1ccccn1 28948843 IYPWCWQNVRQIKS-UHFFFAOYSA-N 454.255 4.032 0 1 JIAF CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60326639 YYYUBLPWJUJOSR-ZDUSSCGKSA-N 491.507 4.066 0 1 JIAF O=C(c1cccc(Cl)c1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196263 ZCVJUUNTJPIOBF-UHFFFAOYSA-N 464.875 4.406 0 1 JIAF CS(=O)(=O)CC(=O)N[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 84670452 DWOBQZTWQMDPBQ-QGZVFWFLSA-N 494.400 4.221 0 1 JIAF CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccs1)c1ccc(N2CCCCC2=O)cc1 84710822 PISRPKAFKJVKOU-QHCPKHFHSA-N 473.598 4.495 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2ncc(C3=CCCC3)cc2C1=O 95699589 NBDIGSALJWDELS-HHJKRLRDSA-N 467.585 4.140 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95702026 LQRKOFBSTLXPSB-DGUDUIIESA-N 495.570 4.379 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95850434 UEVJVAFABFCLJH-BSRJHKFKSA-N 493.570 4.124 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873341 QSRWBSLURHNEHA-REUBFRLUSA-N 476.642 4.275 0 1 JIAF C[C@H]1CCCN(c2c(NCc3ccc(C(=O)N4CC=C(c5ccccc5)CC4)cc3)c(=O)c2=O)C1 102986585 UYVHETDOXHHEBU-FQEVSTJZSA-N 469.585 4.061 0 1 JIAF COc1ccc(OC)c([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1 103176008 MENFVLXPWWLCMB-JOCHJYFZSA-N 471.966 4.360 0 1 JIAF Cn1ncc(Cl)c1-c1cc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1OCCN 114775252 RJTDCESQPZRXMX-UHFFFAOYSA-N 456.827 4.488 0 1 JIAF NC(=O)c1ccc(-c2nccc3c(-c4cncc(CO)c4)cccc23)cc1NC1CCC(O)CC1 145536417 ILBVWEFJKFFTQM-UHFFFAOYSA-N 468.557 4.270 0 1 JIAF CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3[nH]ccc23)c(Oc2ccc(F)cc2F)cc1C#N 146726149 UUHZVQLVXOCUNX-UHFFFAOYSA-N 484.484 4.237 0 1 JIAF O=S(=O)(C[C@@H]1CCCCO1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148284038 ZNAUQWQKLLOHBM-UNMCSNQZSA-N 482.602 4.150 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C#N)c5c4[C@@]3(CCN1C)[C@H]2O5 148781984 SLLRNVZTIOXEHG-IDMKRTBKSA-N 456.586 4.219 0 1 JIAF COc1cccc(C(=O)N2CCN(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)c1 167480371 AMHLUONWQXAECJ-UHFFFAOYSA-N 456.546 4.205 0 1 JIAF O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cccc(I)c1 168178236 HVWJQWJRFWSEKT-UHFFFAOYSA-N 485.325 4.096 0 1 JIAF CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)Cn2nnc3ccccc32)[C@@H]1c1ccccc1 169332078 XVTCFNDKCAVPMU-SCTDOJESSA-N 484.556 4.313 0 1 JIAF CC(C)(C)CCNC(=O)c1coc([C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169359603 XXPKZGJSABLLHH-NQAVQENRSA-N 454.567 4.362 0 1 JIAF CC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)n1 205295306 MKJAKFKVPAVBAI-DENIHFKCSA-N 470.589 4.429 0 1 JIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)[C@@H](O)c3ccccc3Cl)c2)CC1 210702262 OSOQJBCTUHQVMP-QFIPXVFZSA-N 458.002 4.139 0 1 JIAF CC(C)(F)c1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1OCC12CC3CC(CC(C3)C1)C2 216251778 COYYCGDNHSCFGT-UHFFFAOYSA-N 482.593 4.306 0 1 JIAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC[C@@H]6CCOC6)cc5c4)n3c2)cn1 219107391 NFRHTHKVJSTXLN-INIZCTEOSA-N 457.563 4.278 0 1 JIAF N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220174921 BWLXHOXMMNBFPO-UHFFFAOYSA-N 466.466 4.365 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 238751166 WAIKPAHSFOBDTD-BCYBAXIQSA-N 470.562 4.156 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299878772 JSKGMCFPAUIMBY-QEEVZPQASA-N 462.949 4.493 0 1 JIAF O=S(=O)(Cc1nc2ccc(OC(F)(F)F)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950394 GBVKQUBDLAPPMJ-UHFFFAOYSA-N 454.474 4.394 0 1 JIAF O=S(=O)(c1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1)N1CCOCC1 587047825 OJVNDKHGVLAWCA-KBPBESRZSA-N 452.363 4.162 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346666 SGZKSZIROWJXBR-UTAZYMRLSA-N 485.508 4.059 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(I)ccnc2N(C)C)N1 587737853 HTUMFHXZAWHBKR-FVMDXXJSSA-N 490.158 4.277 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cn(C)c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587757535 ONSPXOIKKABVCD-JCQPUDPBSA-N 473.342 4.255 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@@]23N[C@H](C)Cc2ccc(F)c(Br)c23)N1C(=O)OC(C)(C)C 587773667 KKFUYPJCXZAYLU-NATWZGQBSA-N 497.405 4.279 0 1 JIAF Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2cccc(C(F)(F)F)c2)cc1 653853383 WXPVVXMIRVDFHE-UHFFFAOYSA-N 464.484 4.226 0 1 JIAF CCOC(=O)CCCCC[C@]1(c2cccc(OC)c2OC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963488899 GSQOQESJUGOTDQ-CCLHPLFOSA-N 485.577 4.074 0 1 JIAF CCC[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)C(=O)O 1772575149 NSSISFSUFSPGSK-OMVSZSHTSA-N 464.606 4.445 0 1 JIAF COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12 1772597043 ATMQYASCICEAIR-QGZVFWFLSA-N 485.510 4.329 0 1 JIAF CCO[P@@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(N)cc21 1772604441 ZFYOAXMOUKUTOE-PSTIOWGYSA-N 462.531 4.262 0 1 JIAF Cc1c(C)c2ccc(OC[C@H]3CCCN(Cc4ccc(S(C)(=O)=O)cc4)C3)cc2oc1=O 1857583727 MBTBGPAEQXNMDT-FQEVSTJZSA-N 455.576 4.104 0 1 JIAF C[C@@H]1CN(c2ccnc3cc(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857617673 DCAWDQXWLPIOAY-HIFRSBDPSA-N 478.906 4.003 0 1 JIAF CC1=C[C@H](CN2CCN(c3ncccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356300737 NZQNQPNIMSSLCS-RBZQAINGSA-N 473.625 4.141 0 1 JIAF CCc1nc2c(OCc3ccc(S(C)(=O)=O)cc3)cccn2c1N(C)C(=O)c1ccccc1F 61905516 CGYLAGJTUDGABV-UHFFFAOYSA-N 481.549 4.295 0 3 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@H]1C 95599778 XXTDQFHOFKGJNQ-ZMPRRUGASA-N 474.989 4.078 0 3 JIAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(CC)c3)c21 8591796 FPJRWBZUTAKPEF-UHFFFAOYSA-N 493.423 4.113 0 1 JIAF CN1CCc2c(sc(NC(=O)c3ccc(-c4nc5ccccc5s4)s3)c2C(N)=O)C1 9640076 VRNUFAZZWNYITM-UHFFFAOYSA-N 454.602 4.425 0 1 JIAF COc1cccc2c1C[C@]1(CCCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 13759917 OEQUHNCHYOZDKW-HHHXNRCGSA-N 454.611 4.344 0 1 JIAF COc1c(C)c(O)c(C(=O)C(C)C)c(O)c1Cc1c(O)c(C)c(O)c2c1OC(C)(C)CC2=O 14585759 OPFISTFKTOJFJH-UHFFFAOYSA-N 458.507 4.308 0 1 JIAF biogenic Cc1ccc(C(=O)N(CCCN)Cc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)cc1 28970066 IFEVGTALMPLYKA-UHFFFAOYSA-N 474.992 4.398 0 1 JIAF CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1 36351527 VKAMBSPXFFZIQB-KRWDZBQOSA-N 471.508 4.326 0 1 JIAF O=C1NCc2cc(Cl)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21 64540112 ASFLUVKXUIJMQA-UHFFFAOYSA-N 453.945 4.467 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72109625 SFPJVJIEXHMQRQ-GOTSBHOMSA-N 465.509 4.133 0 1 JIAF COc1cc(-c2nc(NCCc3cccc(F)c3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143852 JIUGWUXZSBEFME-UHFFFAOYSA-N 480.540 4.103 0 1 JIAF O=C([C@@H]1C[C@H]1c1ccccc1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196085 UPPKNJZBZIPHDY-ZWKOTPCHSA-N 470.495 4.243 0 1 JIAF O=C(Nc1nn(C(=O)c2ccccc2)c2c1CN(C(=O)c1ccccc1)C2)c1ccc(F)cc1 95574881 FJMMLEPROYQLFM-UHFFFAOYSA-N 454.461 4.119 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95873367 PAYVNEJBARTKTP-PVHODMMVSA-N 498.595 4.245 0 1 JIAF Cc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)[C@H](O)[C@H](N)C3)ccc2F)c1F 96177683 JHZMHVASIZYYKM-HLKCOLTNSA-N 469.507 4.496 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1nc3ccccc3[nH]1)C2 102073386 JPQZUJGQGYTZPT-MFLXSWDHSA-N 453.955 4.174 0 1 JIAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3c3cc(Cl)ccc3OC)ccc2[nH]1 141830408 FZXIJXIHTYTALC-XMMPIXPASA-N 478.892 4.257 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ccc(C#N)cc1 146103957 NDIGIBUKSSZYBK-UZUQRXQVSA-N 474.536 4.401 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@H](Cc1cc[n+](Cc3ccccc3)cc1Br)C2 150188102 WBXLGRPEPUDTKJ-LJQANCHMSA-N 453.356 4.400 0 1 JIAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@H](C2)[C@@]12C=C[C@@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2 169364230 ZRGVFUGLXNQEIK-SFNIVYHDSA-N 456.586 4.122 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cn5cc6ccccc6n5)C4)cc23)ccn1 200842680 IBOBUOSOXNUHIM-DFHRPNOPSA-N 480.572 4.387 0 1 JIAF COc1cc2ncn(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2cc1OC 201579726 KMHVJUCKPCZGFM-UHFFFAOYSA-N 472.505 4.166 0 1 JIAF Cc1nc2ccc(Nc3cc(=O)n(CCCC(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2s1 204092915 LUFABAAUOWLYPU-UHFFFAOYSA-N 484.965 4.238 0 1 JIAF NC1=N[C@@](c2cc(Nc3ncc(F)c4cc(Cl)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 220653975 VTUHOXQKXRKBSX-PGICJIBASA-N 451.811 4.499 0 1 JIAF CN1CCN(CCC(=O)O[C@@H]2C[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 299814033 HGMILZORXNSQKF-CTIBLRSPSA-N 475.677 4.217 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299884821 UNAVIGHHIVYBIC-SFLYRZDNSA-N 495.373 4.399 0 1 JIAF O=C1Nc2ccccc2[C@@]12N1CCC[C@@H]1[C@@H](c1cccc(Cl)c1)[C@@]21N=C(c2ccccc2)OC1=O 473108578 NSOZPVYFUABWBN-SFUJYVBYSA-N 483.955 4.492 0 1 JIAF COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(F)c4)cc3)ncn2)cc1 473249674 XYEGWNCZIAIZNI-UHFFFAOYSA-N 485.519 4.195 0 1 JIAF Nc1ccnc2[nH]c([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587012774 ZGQHYYHQNUNEPC-XDUWCKTRSA-N 476.962 4.170 0 1 JIAF O=C1C[C@H](c2nc3c(I)cnc(Cl)c3[nH]2)CN1Cc1ccc(F)cc1F 587149694 PWMBUNBLRSKRCX-VIFPVBQESA-N 488.663 4.010 0 1 JIAF C[C@]1([C@@H]2C=C(C(=O)O)NN2c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336107 IZTAYWSHAAOLNO-PPJWLVRDSA-N 460.461 4.011 0 1 JIAF NS(=O)(=O)c1cc([C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1Cl 587369924 RQGQKUYFGGOXEA-ISKFKSNPSA-N 487.936 4.497 0 1 JIAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587590770 DPQZXMANDYLHTC-LLOYEMPKSA-N 488.492 4.035 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587758717 DKAPGTREGLKDJZ-MTJJIEKYSA-N 475.402 4.403 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc12 587832559 JXSZWZWLVVUNFK-ZZDSUILFSA-N 498.304 4.068 0 1 JIAF CN(C)C1(C(=O)Nc2cccc(-n3cccc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653850055 GMFFUPZRKJLVKX-UHFFFAOYSA-N 483.620 4.167 0 1 JIAF CC(=O)c1ccc2c(c1)[C@](C)(c1c(C)nc3sccn13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636286 VYKIVPRMCZRTOP-MHECFPHRSA-N 469.563 4.417 0 1 JIAF COc1ccc2c(c1OC)[C@]1(CN3CCC1CC3)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682142 VMYFZCPKHYSYTJ-XMMPIXPASA-N 460.496 4.342 0 1 JIAF CCNC(=O)[C@]1(c2c(-c3ccccc3)[nH]c3ccccc23)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963230174 LQLPDAVKMYRAAK-RNAHPLFWSA-N 490.563 4.362 0 1 JIAF O=C(O)C[C@H](Nc1cnc(OCCc2ccc3c(n2)NCCC3)nc1)c1ccc(Cl)cc1 1857542474 FXAXUPTZPABSTK-FQEVSTJZSA-N 453.930 4.133 0 1 JIAF O=C(NC[C@H]1[C@@H]2CN(C(=O)OCc3cc(Cl)cc(Cl)c3)C[C@H]12)c1ccc2nc(O)oc2c1 1857633883 BMISWWBEUSGXST-OSYLJGHBSA-N 476.316 4.085 0 1 JIAF CO[C@@H]1C=C(C)[C@H]2O[C@@H](c3cc(O)cc(c3)NC(=O)C(C)=CCC1)[C@H](C)CC(=O)[C@@H](O)[C@@H]2C 2356829359 IXRPGQHNYQUNSU-MHPYSIGWSA-N 457.567 4.064 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@@H](COCc3cccc(Cl)c3)C(C)C)CC2)cc1 8680223 NLGYVQFKIDNUEE-QHCPKHFHSA-N 479.042 4.113 0 3 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N1CCOCC1 772215 DDPKNSRYSZMXNO-ICSRJNTNSA-N 479.758 4.062 0 1 JIAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCCOc2ccccc2)c(OC)c1OC 2483460 LZLIFTSUFAWAIW-UHFFFAOYSA-N 454.523 4.474 0 1 JIAF Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(Cl)cn3)sc2n1 2911777 RPXZOVSRVADWOD-UHFFFAOYSA-N 479.997 4.330 0 1 JIAF CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccccc1CSc1nc2nc(C)cc(C)n2n1 3408170 GOIHTGFBPWKWET-HXUWFJFHSA-N 489.601 4.336 0 1 JIAF O=C(c1nc2ncccn2n1)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12024160 KUBNLIKDKLKHPE-AREMUKBSSA-N 491.551 4.025 0 1 JIAF C[C@@H](C[C@H]1C(=O)N(C)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 15148534 FAXNAEOPEXUENY-YNFQOJQRSA-N 461.044 4.447 0 1 JIAF biogenic Cc1c(C(=O)NCCCN2CCN(C)CC2)oc2ccc3c(c12)[C@@H](O)CC1(CCCCCC1)O3 20388504 JGZFLZDYVWYXOU-FQEVSTJZSA-N 469.626 4.017 0 1 JIAF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)C3Oc4ccccc4O3)cc1)CC2 40393019 MOPNQMNIILJCSL-UHFFFAOYSA-N 460.530 4.041 0 1 JIAF CN(C)CCOc1cc(NC(=O)Nc2ccc3c(c2)CCCC3=O)ccc1I 45189533 BFPSYZYANOWILA-UHFFFAOYSA-N 493.345 4.395 0 1 JIAF Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCOCC1 45255527 IVUAZUZYKYHRJS-UHFFFAOYSA-N 491.926 4.374 0 1 JIAF CCCS(=O)(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1 66252682 RHBGIYVTIXQCKS-UHFFFAOYSA-N 452.624 4.060 0 1 JIAF COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)CO)on4)c3)c2cc1OC 84668607 IAGGRHWCYNZTRO-UHFFFAOYSA-N 479.493 4.341 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95592635 GEEWMWWZQHKOGH-ALNMUMNJSA-N 487.640 4.220 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@H](C)NC[C@H]1C 95687633 SPDOCRXYVWWQQN-ZMPRRUGASA-N 474.989 4.078 0 1 JIAF Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccccc2Cl)cc1 101520896 ZKXHKWNPPJVGLA-FDFHNCONSA-N 462.889 4.398 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](c1ccc(F)cc1)C2 169344502 TXILJKJKOYLCFT-RFUYNDQBSA-N 466.460 4.197 0 1 JIAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@H]2c2ccccc2OC)cc1 169694885 GZAQEEMPLBDWAC-ZEQRLZLVSA-N 497.507 4.218 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(C(=O)c5ccccc5)C4)cc23)ccn1 200810243 WCNBWIPRXSQEHM-ZBLYBZFDSA-N 454.530 4.220 0 1 JIAF Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(F)c4)cn3CCN3CCCC3)CC2)c1Cl 219780882 AJHYNXPIENOPCI-UHFFFAOYSA-N 487.986 4.334 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 299881130 NLHLXVJKQFXEJT-QUBKAYKWSA-N 487.574 4.165 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(I)c2[nH]1 586936068 GZPPIGKEISGHRB-HNNXBMFYSA-N 489.766 4.497 0 1 JIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587111385 BIUPEYXJJYJROD-GOSISDBHSA-N 470.245 4.442 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(COc3ccc(F)cc3)nc1-2 587169172 VAQBQDOYJHFNOI-UHFFFAOYSA-N 484.470 4.204 0 1 JIAF Nc1ncc2c(n1)C[C@H](c1ccco1)C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335920 MWYBSCPVVJNYGT-AQYHOGPUSA-N 457.461 4.481 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658592 POBALXVGWMZPGL-UHFFFAOYSA-N 471.366 4.380 0 1 JIAF CCOC(=O)[C@@H]1CCC(=O)[C@H]([C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1 587709488 MXWYAEJJYFBOKU-NMCOULLASA-N 480.296 4.429 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(Br)ccc(F)c12 587727927 DVVJAWOAVWGTPZ-BWKAKNAASA-N 458.100 4.220 0 1 JIAF Cc1nc(O)c(I)cc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587738385 NYEFWHDEUNOIAR-QPFGOUBPSA-N 491.142 4.400 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cccc(OC)n4)cc32)c1C 653668900 WPRFVXUEXSRDLO-PGMHBOJBSA-N 487.604 4.266 0 1 JIAF CCO[C@@H]1C[C@@]2(c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)C1(C)C 963066663 PSGJUCZORYRDAB-QBKLZVOZSA-N 472.582 4.196 0 1 JIAF Nc1nc(N2CCCCC2)c([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c(N2CCCCC2)n1 963092592 ABBDARAAVPKJED-REWPJTCUSA-N 450.606 4.288 0 1 JIAF COc1ccc(C2=COc3c(ccc(OC)c3OC)[C@@]23NCCc2c(C(=O)O)cccc23)cc1 963131918 PIXDLEJJUKQZDC-HHHXNRCGSA-N 459.498 4.233 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c(C(F)(F)F)c4)C3)n2)c1 1772600791 DSHZZVYSLAZMAK-UHFFFAOYSA-N 492.889 4.162 0 1 JIAF COc1cc(C(=O)N2C[C@@H]3CCN3C(=O)[C@H]2C)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772610323 QDPUMLWGBPJVGR-FMEYXAORSA-N 486.931 4.058 0 1 JIAF Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)c(C)c1 1857572633 WEAFESVAWZFMBS-QHCPKHFHSA-N 496.585 4.098 0 1 JIAF Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1 1857573962 YMPCSSJFKYSFEG-UHFFFAOYSA-N 485.621 4.097 0 1 JIAF CCN(CC)C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857645099 OSPKZHLVWHMDIK-TYOLEZHBSA-N 487.604 4.328 0 1 JIAF CC(F)(F)c1cccc(-c2nc(=N[C@H]3CCC(F)(F)C3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)n1 1857653704 RZUPVAWGQZNFEZ-RYUDHWBXSA-N 460.426 4.089 0 1 JIAF Cc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1 1857656472 PGZNDIKTPJGCKM-UXHICEINSA-N 460.964 4.314 0 1 JIAF COc1cc(N[C@H](C)CCCNC(=O)c2c(C)n(O)c3cc(C)c(C)cc3[n+]2=O)c2ncccc2c1 1857770984 MBMMJQOIBYGQJK-GOSISDBHSA-O 490.584 4.286 0 1 JIAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C 2356481060 BHWDNTPSMMOPFL-DIKCAYMOSA-N 488.577 4.126 0 1 JIAF CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO 13118543 KSAWHSSJCNJZHL-FCDUAZGNSA-N 469.578 4.335 0 3 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cc(C)cc(C)n4)cc3)cc2n(CCC)c1=O 13678943 MHPYBXLZDRWSFM-UHFFFAOYSA-N 489.576 4.008 0 1 JIAF CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(S(=O)(=O)O)c-2cc1 13826320 GXGQFLLIIBYTKY-UHFFFAOYSA-N 461.605 4.463 0 1 JIAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOCC)c1)C(C)C 14967511 SLCBURKXFKCBTM-VZVHPENPSA-N 494.717 4.336 0 1 JIAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc([C@@H](O)c2ccc(F)cc2)c1 26178064 GDUHKNXVKCKPIA-DEOSSOPVSA-N 491.968 4.099 0 1 JIAF O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3ccc(Cl)cc23)CC1 27192135 FMNYIECFIPKHKQ-UHFFFAOYSA-N 458.990 4.093 0 1 JIAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccco2)N1C(=O)c1ccc(C(F)(F)F)cc1 28121456 GAHQMKZTPHTFJV-XPIZARPCSA-N 453.413 4.456 0 1 JIAF COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O)ccc1OCCCOc1cccc2ccc(C)nc12 28706670 WXAAPDYIRQFELZ-XMMPIXPASA-N 477.517 4.112 0 1 JIAF COc1cccc(C(=O)NN2c3ccccc3N=C(N3CCN(C)CC3)c3cc(Cl)ccc32)c1 36089360 CHIWZHUPHKIHAQ-UHFFFAOYSA-N 475.980 4.471 0 1 JIAF Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4[nH]nc(N)c34)cc2)c1 36176973 GRFMNFFXDFTYNV-UHFFFAOYSA-N 486.576 4.476 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@]12C 36184593 DNPFVBRWZDPKJF-MNFSZOLYSA-N 499.696 4.066 0 1 JIAF Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(CN4CCOCC4)cc3)n2)cc1 40919132 HNSYFKMTZIFTMU-UHFFFAOYSA-N 494.599 4.422 0 1 JIAF CCCN(CCN1CCN(C(=O)c2cc3ccccc3o2)CC1)[C@H]1CCc2c(O)cccc2C1 43011939 BEZQDVRSAHYQKR-QHCPKHFHSA-N 461.606 4.166 0 1 JIAF CN1CCN(c2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1 43153648 VWXMOLWJXUSYOA-NSCUHMNNSA-N 457.578 4.242 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@H]3CCCC[C@@H]3C)cnn2-c2ccccc2)cc1 73163871 AYPVPRGQTUGNOF-AVRDEDQJSA-N 452.580 4.290 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82199693 NPHWOEBZAVALKC-BBYKJUTGSA-N 480.605 4.080 0 1 JIAF CCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 88313318 OITDRPTUCBROBT-GELFLMRPSA-N 487.666 4.308 0 1 JIAF COc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@@H]34)cc2)c1 95875792 UCYIGQFVGGCNHQ-GNKBHMEESA-N 498.670 4.037 0 1 JIAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(OCCOCc5ccccc5)ccc34)cc2)CC1 143988957 JUVUOCPHWWLZMQ-UHFFFAOYSA-N 485.588 4.163 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCN(Cc2cccn2C)C1 148762788 POBZCVGGKJUCCK-FQEVSTJZSA-N 460.018 4.347 0 1 JIAF O=C(OCCF)[C@@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCCF 261119018 JFMYYNPBZLJDKB-XMTFNYHQSA-N 463.306 4.100 0 1 JIAF COc1ccc(-c2noc(NCCCN3CCN(c4cccc(C)c4)[C@H](C)C3)n2)cc1OC 299872731 OVJUMJFHJHALLG-LJQANCHMSA-N 451.571 4.075 0 1 JIAF Clc1cnn(COc2cccc(-c3nc4cc(I)cnc4[nH]3)c2)c1 587082106 KMKCOLAVFNSNSQ-UHFFFAOYSA-N 451.655 4.116 0 1 JIAF C=CC(=O)Nc1ccc(-c2nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3[nH]2)cc1 587243702 KFRABZMQPMISHF-UHFFFAOYSA-N 494.599 4.354 0 1 JIAF CCn1cc(Cl)c([C@]2(CC(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587328307 JEOAAJZSANLDEN-NZQKXSOJSA-N 458.873 4.219 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337686 MIQOULAWUOQIJK-JTYGXZLJSA-N 469.509 4.427 0 1 JIAF CC(C)(C)OC(=O)NC[C@]1(Cc2ccncc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573901 VDPIZBAKNOISAC-RLWLMLJZSA-N 462.502 4.255 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1sc(N2CCC(O)CC2)nc1Cl 587610433 FYMAVPNIKJPMKT-LPHOPBHVSA-N 458.923 4.166 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587680517 HNHGCKPJQTZAES-YYSFKGJASA-N 454.137 4.389 0 1 JIAF CCOC(=O)[C@@H]1CCC(=O)[C@H]([C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)C1 587710584 SYFPKFNXHGHLRU-CZSWHFQBSA-N 480.296 4.429 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cccc(OC(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587715580 HYPJBVYZUGJJEP-MQJDWESPSA-N 486.284 4.365 0 1 JIAF C[C@H](Oc1ccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br)C(=O)O 962656521 BGRXNZLMYKEXRD-QTEZRDCISA-N 499.361 4.037 0 1 JIAF CCOC(=O)c1nocc1[C@@]1(c2cccc(Cl)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962959172 DZHGPHWUDQXMHD-OPAMFIHVSA-N 497.281 4.327 0 1 JIAF Nc1cccc2c1[C@]1(C[C@H]2O)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963005072 GJYKDIUXNQZRAE-VHFRWLAGSA-N 487.943 4.236 0 1 JIAF CCOCCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)c(F)c2)c2c(N)ncnc21 1857541003 LWPWQCCHKZARBH-UHFFFAOYSA-N 481.532 4.208 0 1 JIAF C[C@@H](c1ccccc1)N1CCc2sc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2C1 1857569591 SSFAJXRFMUPXKH-CPJSRVTESA-N 475.658 4.016 0 1 JIAF CC(C)(C)c1nc(Nc2c[nH]nc2C(=O)Nc2ccc(N3CCNCC3)cc2)c2ccsc2n1 1857637605 CRUKNRZXLKZQFM-UHFFFAOYSA-N 476.610 4.117 0 1 JIAF O=C(c1ccc(Nc2cc3nc(-c4ccc(C(F)(F)F)nc4)[nH]c3cn2)nc1)N1CCCC1 1857638733 DBBIQQALLSTEQL-UHFFFAOYSA-N 453.428 4.413 0 1 JIAF CCC[C@H](C)Nc1ncc2c(-c3cnn(C4CCNCC4)c3)cn([C@H]3CC[C@H](O)CC3)c2n1 1857771804 VHIPJRRFLDFKSD-CUWPLCDZSA-N 451.619 4.296 0 1 JIAF CC[C@H]1C(=O)C[C@@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C 2356338194 PLZPNDBFLGCZTJ-VIOHDQRMSA-N 476.610 4.249 0 1 JIAF COc1cc([C@@H]2C[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@H]3Cc4cc(OC)c(O)cc4C[C@H]3C2)ccc1O 2356688490 BJDVJNMVVPPQER-LOGHNMBFSA-N 498.572 4.277 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCc1ccccc1N 773214 SNBXOZUYWVVBJM-AHWVRZQESA-N 475.545 4.093 0 1 JIAF C[C@@]12C(=O)N(CCCCCO)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 2127194 YWFYBHROXOHVSL-RXFWQSSRSA-N 465.981 4.015 0 1 JIAF biogenic CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC(C)(C)O2 2487217 XQOTWOFJPWTZHB-LADGPHEKSA-N 482.621 4.277 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)cc1 4075611 PTPCADOWPTUUJW-AOYPEHQESA-N 458.562 4.142 0 1 JIAF COc1ccc(CNC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(Cl)c4C)c32)cc1 8604073 JIDRZJLMMVBVRW-UHFFFAOYSA-N 464.953 4.091 0 1 JIAF NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccc(Cl)c(Cl)c4)cc3)nc2c1 13612141 DZICGNYWCKQHLC-UHFFFAOYSA-N 461.330 4.436 0 1 JIAF COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2C)CCCC4)CC1 13761029 VQFTZVYHMWKLKQ-UHFFFAOYSA-N 484.691 4.187 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](c1ccccc1)CCC2 13833994 RKYYITMQMOSWKZ-SKVUXMFSSA-N 450.510 4.079 0 1 JIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCN(C)C2CCCCC2)[C@@H]1c1cccs1 20508249 FZIAYLHXDRBAIJ-RPWUZVMVSA-N 469.651 4.056 0 1 JIAF C[C@@H](CN1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 22931032 GRSJCQNPOIIGRR-FQEVSTJZSA-N 464.564 4.348 0 1 JIAF COc1cc(Nc2nccc(NC[C@H](O)c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC 45191253 GQBFHHGKIYKUHP-INIZCTEOSA-N 464.444 4.410 0 1 JIAF CC(C)[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1 45202035 GBJCHCJZIRSBAE-QFIPXVFZSA-N 478.420 4.332 0 1 JIAF CSc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 58528940 VDSMHDIVRBRETF-TUNNFDKTSA-N 454.617 4.278 0 1 JIAF CCCN1CCC(N2C[C@@H](NCc3ccc4c(c3)c3ccccc3n4CC)C[C@H]2C(=O)NCC)CC1 59790642 LVNKLODVAUUNBK-IADCTJSHSA-N 489.708 4.357 0 1 JIAF CN(C)CCCNc1nc(NCc2ccc(F)cc2F)nc(NCc2ccc(F)cc2F)n1 73200521 DOVCOPJVMPZHPG-UHFFFAOYSA-N 463.483 4.016 0 1 JIAF CCOC(=O)c1cn(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)c2cc(Cl)c(F)cc2c1=O 73310106 LRIJQVOBKBYLNG-UHFFFAOYSA-N 479.270 4.392 0 1 JIAF COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)CC(F)(F)F)nn2)ccc1-n1cnc(C)c1 84616399 QDPOURKDLLMWIX-UHFFFAOYSA-N 484.482 4.039 0 1 JIAF CC(=O)N1CCN(c2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1 95578683 CYHMFOWPBLLTPY-NSCUHMNNSA-N 485.588 4.159 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@H](C)NC[C@H]1C 95693617 VOCYCOKXIBOWBC-ZMPRRUGASA-N 474.989 4.078 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 95726251 BZIXEIAABSMXIA-MHPIHPPYSA-N 495.595 4.170 0 1 JIAF Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@@H]32)c1 95878648 RVAJSSWYGUKEHO-LPPUWEFUSA-N 466.578 4.364 0 1 JIAF COc1ccc(C2(c3cc(-c4sc(NC(=O)N5CCC[C@@]5(C)C(N)=O)nc4C)ccn3)CC2)cc1 98195012 VESJBAHLKLTQIE-VWLOTQADSA-N 491.617 4.474 0 1 JIAF Cc1ccc([C@H](C)NC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cn1 114867681 ONWPRCYUJMNGHK-NRFANRHFSA-N 469.589 4.387 0 1 JIAF FC1(COc2cccc3ccc(-c4nnc5ccc(Br)cn45)nc23)CCNCC1 117670049 HXQPFMKSDOZAOU-UHFFFAOYSA-N 456.319 4.178 0 1 JIAF CCc1cc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3[nH]c(NC(=O)OC)nc3c2)ccc1F 143061890 BUZYXAUORZKOKH-RUZDIDTESA-N 460.465 4.297 0 1 JIAF CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F 169305046 CDDJWGTWGBIGAX-NQIIRXRSSA-N 460.525 4.434 0 1 JIAF CC(C)c1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226110339 SPPMAGBUKCBTQD-CMPZQBNXSA-N 452.864 4.444 0 1 JIAF CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)O)CC1 253798528 WTQUGYVPIWQOTI-CQOQZXRMSA-N 467.610 4.171 0 1 JIAF COc1cc(/C=C/c2nnc(NC(=O)c3cccc(O)c3)s2)c(Br)c(OC)c1OC 299838768 NWKJQQQFNIZGBQ-BQYQJAHWSA-N 492.351 4.455 0 1 JIAF COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3c(C)cccc23)n1 473114990 QFVPIXLBXTYLNY-UHFFFAOYSA-N 453.296 4.110 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 586951400 LKJGCHVHYLDEAA-UHFFFAOYSA-N 462.156 4.135 0 1 JIAF C[C@@H](c1nc2ccc(S(N)(=O)=O)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199929 RASBINDGOIAAAI-HNNXBMFYSA-N 476.558 4.152 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)c1)O2 587400680 RDNRNDCOSXHFSK-DEOSSOPVSA-N 481.593 4.215 0 1 JIAF COCCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(Br)cc21 587545403 LXUGPNKHZDBXGL-GBXCKJPGSA-N 496.313 4.005 0 1 JIAF O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F)n1ncc2ccc(Cl)cc2c1=O 587651077 BGZORWNIQNQTMK-ZWKOTPCHSA-N 455.852 4.298 0 1 JIAF COc1ccc(OC)c(-c2cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n[nH]2)c1 587658030 IPIKKVVJABDZKH-UHFFFAOYSA-N 488.450 4.438 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3c(Cl)cnn3CC)c(=O)c3ccccc23)c(O)c1 587666389 XSJNAFMHTTXKHT-UHFFFAOYSA-N 465.941 4.174 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(CO)N(C)C=C2OCc2ccccc2)N1 587760999 RZUIBVNCFYSNKS-CMJOXMDJSA-N 459.359 4.198 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(Br)cc2)N1 587847685 GSUNWHJVKMKVFZ-VOJFVSQTSA-N 491.220 4.173 0 1 JIAF CC(=O)c1ccc2c(c1)[C@](c1ncc[nH]1)(c1cccs1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628094 MHFGMNMNRCOURX-MHECFPHRSA-N 467.547 4.212 0 1 JIAF COc1cc2c(cc1OC)[C@@](c1ccc(C)cc1)(c1ncc[nH]1)N(C(=O)c1ccccc1N)CC2 963142465 PRQXKECLNONCQC-NDEPHWFRSA-N 468.557 4.308 0 1 JIAF COc1c(CN2CCC(C(=O)NC(C)(C)C)CC2)cccc1NC(=O)c1cccc(C(F)(F)F)n1 1772597958 IWZSSWCPBIYFEV-UHFFFAOYSA-N 492.542 4.488 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 1772632087 MKAPLDRSQYHABE-QHCPKHFHSA-N 480.565 4.173 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C(F)(F)F)cc3Cl)nn2)CC1 1857571670 CCKZNKRPYJXRFY-UHFFFAOYSA-N 474.867 4.496 0 1 JIAF COc1ccccc1Cc1cc(C(F)(F)F)nn(CC(=O)Nc2ccc(Cl)cc2)c1=O 1857593263 QRWIRJVWNJABIU-UHFFFAOYSA-N 451.832 4.154 0 1 JIAF c1cc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6ccsc6)nn5)O4)O3)nn2)cs1 15941108 ZNVSQSHXXNQXDK-UBBRYJJRSA-N 468.608 4.122 0 3 JIAF CC(=O)Nc1cc(-c2cccc(C(=O)NCCO)c2)cn2c(-c3cccc(C(F)(F)F)c3)cnc12 61927016 OUXIXIONBASJQP-UHFFFAOYSA-N 482.462 4.368 0 3 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)c1 4209192 CWTJLMCSVNIELQ-GMAHTHKFSA-N 454.910 4.401 0 1 JIAF CC1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)CC1 4793215 OQOZAGVTHHYMOT-SXOMAYOGSA-N 472.633 4.327 0 1 JIAF CC(C)Cc1cccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1 26489411 MAOGCCYMZYSJDX-NYMACZPPSA-N 495.664 4.419 0 1 JIAF O=C(/C=C/c1cccnc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 27654186 CZUXQCPEAVZNIQ-FOCLMDBBSA-N 454.618 4.398 0 1 JIAF COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCn1ccnc1 28822225 HKRJWZBTCPSESJ-UHFFFAOYSA-N 481.919 4.100 0 1 JIAF CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@H](O)c1ccccc1 28901297 ROOZBWRQVMVZNG-QHCPKHFHSA-N 496.032 4.349 0 1 JIAF COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2cc1OC 40430220 CUXULJCOWHBFCB-UHFFFAOYSA-N 475.914 4.141 0 1 JIAF CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@@H]1CCc2nc(N)sc2C1 40879456 MTSRJJUOIYINNP-MRXNPFEDSA-N 468.498 4.424 0 1 JIAF in-vivo O=CN(O)[C@@H](CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(O)cc1 63539712 MVIVBJWGKGBVNA-NRFANRHFSA-N 465.449 4.441 0 1 JIAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197067 BQMXLRVXFLTCSM-FAQZDJIUSA-N 492.660 4.464 0 1 JIAF N[C@@H]1CCc2ccc(CNS(=O)(=O)CCCF)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 88260604 CINNACCGNBWZDC-GHTZIAJQSA-N 459.414 4.372 0 1 JIAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@@H](O)C(C)(C)C)n(-c2ccccc2F)n1 95556168 PUJVTKSRQZHCAT-SIKLNZKXSA-N 483.540 4.051 0 1 JIAF O=C(O)C[C@@H](NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cc(Cl)ccc1Cl 95557749 DAGLTSXJYHDYLM-OAHLLOKOSA-N 454.697 4.072 0 1 JIAF Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(OC(F)F)ccc21 95560113 MKEFUWGUNIUFSA-OAHLLOKOSA-N 487.938 4.119 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C 95679857 BPHAQERUQOHSPG-XHNVNVPESA-N 459.631 4.031 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C 95687476 OQFYOXMSAHGAGX-CEYNDMKZSA-N 485.600 4.294 0 1 JIAF O=C(C[C@H]1S[C@@H](c2ccccc2)N(C2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1 103267564 FQYNEAHSOAQDHJ-BVAGGSTKSA-N 490.629 4.220 0 1 JIAF CCCS(=O)(=O)NCCNc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114978657 AZAQILJLQZJARW-HSZRJFAPSA-N 462.059 4.390 0 1 JIAF Cc1ccc(-n2nc([C@H]3CCCN(Cc4ccncc4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 142357846 FOVWDLHFMABPLQ-QFIPXVFZSA-N 492.587 4.250 0 1 JIAF CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1 169311424 AIMKFQOZDDCIAX-UHFFFAOYSA-N 451.571 4.060 0 1 JIAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695041 BSMAFXDAUPICOA-GOTSBHOMSA-N 476.529 4.255 0 1 JIAF Cc1oc(=O)[nH]c1C(=O)N(C)CCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 217880952 QMAAJPSVBCORPQ-UHFFFAOYSA-N 470.353 4.094 0 1 JIAF Cc1nc(C(=O)N2CCCC[C@@H]2CNC(=O)c2cccc3c2[C@H]2O[C@@H]2O3)c(-c2ccc(F)cc2)s1 299853046 DPVAHVQLBOHLGD-VPWUQYKFSA-N 493.560 4.472 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 586948400 HQVNRYCMHFDVGA-UHFFFAOYSA-N 486.557 4.398 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 586951064 HKIKBMSNBDCYPC-UHFFFAOYSA-N 462.156 4.135 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(I)cc2[nH]1 586983653 AHNAGOFMYVLTQQ-INIZCTEOSA-N 484.135 4.350 0 1 JIAF Cc1cccc([C@@]2(C(=O)c3ccc4ncnn4c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587343416 BVSSBBVMCYHGDP-LEAFIULHSA-N 494.482 4.415 0 1 JIAF CC(=O)C[C@H](c1ccc(O)cc1)[C@H]1C(=O)Oc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587408719 NYYVHJJEXRNWLD-OKMGNEIESA-N 471.509 4.442 0 1 JIAF CCCCOc1cc2nc(CCOCCCOCCC(=O)OCC)[nH]c2cc1Br 587566585 UQYLRLYUTCEQRM-UHFFFAOYSA-N 471.392 4.423 0 1 JIAF COc1ccccc1-c1cc(O)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1O 587935391 FTZDAFQPOZRPJY-UHFFFAOYSA-N 458.356 4.078 0 1 JIAF COC(=O)C1=NN(c2ccc(OC)cc2)C=C[C@@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962645909 SFYPMQVYDKSYGY-FYBSXPHGSA-N 494.595 4.200 0 1 JIAF CCOC(=O)C(Br)(Br)[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962723030 ZRJCCMRKVCAIAK-SJKOYZFVSA-N 495.252 4.454 0 1 JIAF O=C1C[C@H](c2cc(F)ccc2F)[C@H](n2cncn2)[C@@]2(C1)c1ccc(F)cc1C[C@H]1CCCN12 963119013 YNSDUFWAAORUJF-TXQMCKRASA-N 452.480 4.299 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@H]1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421083 YJCCKERVVXBDQY-FUPPJEDESA-N 475.545 4.370 0 1 JIAF C[C@@]1(c2c(N)cc(F)cc2F)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963452610 YIQLLKAGWQPYSG-HFZDXXHNSA-N 461.468 4.444 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@H](O)C2)cc1 1772623456 YZMZVWNQHSBDHP-LERMDLETSA-N 459.537 4.102 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C3CC3)ccc1-2 1857547250 WOOAASQLIKZGJI-SUNYJGFJSA-N 464.501 4.288 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(CC2=CC(C)(C)Oc4ccc(C(F)(F)F)cc42)C3=O)cn1 1857649044 SIQJUJBSEDNWPI-UHFFFAOYSA-N 484.478 4.072 0 1 JIAF C[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356812059 BHWXBRBFQBOUAF-XSOFYDHFSA-N 489.697 4.469 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 771620 KKOGUKCKNVWNRO-RELGLDOUSA-N 474.557 4.426 0 1 JIAF CC(C)n1nc(C(=O)NC2CCN(CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21 3940822 MPHUSVKCAAHIFS-UHFFFAOYSA-N 491.680 4.144 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4153574 RKGNKRNFYHIXOI-KGNCDSPYSA-N 454.567 4.099 0 1 JIAF CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(OCC(=O)O)c1 6718446 YRWWZNCXCQAWEQ-OAQYLSRUSA-N 464.484 4.007 0 1 JIAF CCCCN1C(=O)C2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13491741 UDNCERAWBHKPAT-UHFFFAOYSA-N 458.566 4.370 0 1 JIAF Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1 13815689 SFUOJIHGRBIUMD-UHFFFAOYSA-N 457.327 4.135 0 1 JIAF COc1cc2c(cc1SC(C)=O)O[C@@H](C[C@H](c1ccc3c(c1)OCO3)[C@H](C)OC(C)=O)C2 29395361 VDQWNVBJBNZACE-BKTGTZMESA-N 458.532 4.492 0 1 JIAF C[C@H]1CN(Cc2ccc(C(C)(C)C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@@H](C)N1 34849918 HUZVCBYMIXTYBP-OYRHEFFESA-N 466.645 4.389 0 1 JIAF COc1cccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)c1 36089351 RYOFZZILNKTXCE-UHFFFAOYSA-N 475.980 4.471 0 1 JIAF CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c([C@@]3(O)CCC(=O)C[C@@H]3O)cn(C)c2=O)CC[C@H]1C 36477519 CYNJYGDSSURTLH-GGBSOPLXSA-N 489.653 4.267 0 1 JIAF Cc1ccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1 73157311 ZJYHULVNOMALBG-SANMLTNESA-N 458.602 4.372 0 1 JIAF O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1 73200384 SXCZVZBSIYFIES-UHFFFAOYSA-N 473.302 4.186 0 1 JIAF CCCCNc1ncc(C(=O)NCCc2ccccc2OC)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144668 MWUSJAGELKSKPF-UHFFFAOYSA-N 494.592 4.363 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(OCC)cc1 82211779 LEHNDOSAHJDFAK-LGJXGVBJSA-N 456.627 4.277 0 1 JIAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82218761 PTJAWVCOPWPBCS-KKVCJECGSA-N 492.660 4.464 0 1 JIAF COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(C)c1Cl 95585156 GDNFOMQMDMJSPJ-UHFFFAOYSA-N 465.303 4.183 0 1 JIAF O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2C2CNC2)cc1F 95585498 DLTKJINJFZWISX-UHFFFAOYSA-N 457.911 4.355 0 1 JIAF CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95678724 RFSXMDVZFWHRJB-RJESQKRESA-N 495.664 4.397 0 1 JIAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccccc2)O3)cc1 95702965 HOICHXXLPOYXSK-BUEREQSYSA-N 489.616 4.109 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 95708763 ICWDWFFDSRPFBF-RHGYRFJNSA-N 496.583 4.172 0 1 JIAF COc1cc(CCC(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H]3C[C@@H](C)C[C@@]45[C@@H]2CCCN4CCC[C@H]35)ccc1O 95913400 RRMQRYDHWSWYHI-VXNSJDDXSA-N 485.621 4.097 0 1 JIAF biogenic,in-vitro CC(=O)N1[C@H]2CC[C@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc13)C2 113222884 VMFGTMNOAVARSY-REWPJTCUSA-N 472.520 4.050 0 1 JIAF O=C(O)CCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1c(F)cccc1F 117304584 WGWIMXDJLYBRFZ-ACDBMABISA-N 472.532 4.274 0 1 JIAF CN1Cc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1 143795611 UGDHRERXJQTXBB-UHFFFAOYSA-N 483.963 4.302 0 1 JIAF COc1ccccc1-n1nc(OC2CN(S(=O)(=O)C(C)C)C2)cc1-c1ccc(Cl)cc1 145271918 FFLKWIPCJQAAJX-UHFFFAOYSA-N 461.971 4.003 0 1 JIAF CCOc1ccccc1C(=O)Nc1cnccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1 199853169 LUHLWDKNIPZDPF-UHFFFAOYSA-N 493.463 4.278 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3cccc(Cl)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221393058 LJWZDMYZHCYQGJ-IOASZLSFSA-N 467.929 4.105 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NC[C@@H](O)CC 299886519 XHQBGKXZZQIEDB-SZFUDVHCSA-N 485.419 4.367 0 1 JIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299887739 ZIDSPJCBMBFNFR-OHSXHVKISA-N 457.574 4.399 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nc(Br)c[nH]c-5n4)[nH]c23)cc1 586952319 BMHYIWJHZWEJDB-UHFFFAOYSA-N 499.350 4.025 0 1 JIAF COC(=O)c1cc(Br)c(O)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587540060 ZQKNVODIURXSJN-LAUBAEHRSA-N 471.259 4.350 0 1 JIAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577401 KGBFWEGMYDDPLH-DWACAAAGSA-N 479.444 4.122 0 1 JIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cc(C(=O)O)cn1 587582412 PKQQZBWNBSFOKR-DHLKQENFSA-N 472.453 4.047 0 1 JIAF CCOc1ccc(-c2nn(C(=O)C(=O)Nc3cccc(C)c3)c(=O)c3ccccc23)cc1OCC 587668575 AIHHSJIELVREFH-UHFFFAOYSA-N 471.513 4.448 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN([C@@H](C(=O)O)c3ccc(F)cc3)CC2)N1 587737017 VRXYAXOZUMICOG-RNODOKPDSA-N 465.338 4.379 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3c(c2)OCCCO3)N1 587832309 BJKSIDKRYBIHIL-MCMMXHMISA-N 464.331 4.392 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)c3ccc(Br)cc32)N1 587844032 LOJYOWNDHLFCPB-YPMLDQLKSA-N 489.204 4.306 0 1 JIAF CC(C)c1cccc(OCCN2[C@H]3CC[C@H]2CC(NS(=O)(=O)c2cc(F)ccc2F)C3)c1 653695823 PFJVMLMUWXZLQN-SFTDATJTSA-N 464.578 4.441 0 1 JIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1c(Cl)ncnc1N(C)C)N2C(=O)OC(C)(C)C 962707872 LFHLWGQPMMOCIC-MHECFPHRSA-N 490.963 4.076 0 1 JIAF CC(C)(C)c1ccc([C@@]2(c3cccc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963218591 IMLNUAOTQGJRJE-UXWDXCIHSA-N 489.019 4.410 0 1 JIAF COc1cc(OC)cc([C@@]2(c3ccc(Br)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963473172 RTAZAUMWLGSVII-WIOPSUGQSA-N 498.373 4.371 0 1 JIAF COc1cc(F)c2c(c1)[C@@]1(CCOC(=N)N1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1O2 1772610601 ZHIZQQIASYDJIR-HSZRJFAPSA-N 468.872 4.429 0 1 JIAF COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4cc[nH]c5nccc4-5)cc3)c(C)cc2=O)cc1 1772618738 WYYAFOSCVKITNK-UHFFFAOYSA-N 467.485 4.422 0 1 JIAF COc1cc(NC(=O)c2ccc(-c3ccccc3-c3cccs3)c(CO)c2)ccc1S(N)(=O)=O 1772638604 VRVXEMSOMVQPMN-UHFFFAOYSA-N 494.594 4.483 0 1 JIAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3cc(F)c(F)c(Cl)c3)nn21 1772645019 WNOFMBUXNGOMLR-MRXNPFEDSA-N 457.868 4.110 0 1 JIAF C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCCF)C6)C5)cn4)ncc3F)c21 1857585550 JSCXSRGTJHDPTA-GOSISDBHSA-N 494.594 4.387 0 1 JIAF CCSC(=S)N1CCN(c2ncnc3cc(OCCCN4CCCCC4)c(OC)cc23)CC1 1857595388 ZYTUSGJKYQLOPI-UHFFFAOYSA-N 489.711 4.053 0 1 JIAF Cc1ccc(OCCN2CCOCC2)cc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1 1857747390 YITXQMHAQVCANR-UHFFFAOYSA-N 456.546 4.015 0 1 JIAF CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3c(c2=CCC(C)C)=CC=N3)c1 2356811596 BFGRWWMTMUFARG-JOCHJYFZSA-N 466.622 4.386 0 1 JIAF CC(C)=C[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]12C 2356815483 CSBGSCXWJWUFEY-GYCJYJNFSA-N 492.741 4.442 0 1 JIAF CC=CC=CC=CC(=O)O[C@@H]1[C@H](OC)C2=C(C(=O)N(CCCC(=O)O)C2)[C@]2(C)CCCC(C)(C)[C@@H]12 2356851161 QEUHGZYHGFWVEQ-NXNJFABFSA-N 485.621 4.452 0 1 JIAF CCOc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(N)cc2)c(OC(C)C)c1O 2356851252 QFNAWZUAZVXXIN-UHFFFAOYSA-N 493.516 4.363 0 1 JIAF COc1cc2c(cc1OC)C(=O)N1[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2 36387365 WNAANVDGDDXLLM-XCKQOEPASA-N 470.525 4.404 0 3 JIAF CC(=O)O[C@@H]1O[C@H]2[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC2(OCc1ccccc1)OCc1ccccc1 1626050 KESHEDNZAORXJW-NEWJYFPISA-N 483.561 4.318 0 1 JIAF CC[C@@H]1CCCCN1C(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 3630492 MBWFAOBSQIKDLA-XYHYBEPMSA-N 466.578 4.414 0 1 JIAF CC[C@H]1CC[C@@H](C)N(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 3955280 XCMZKPJDPPBIKP-MOPGFXCFSA-N 463.582 4.192 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4043072 RODCIKNAXKGQTH-AHKZPQOWSA-N 476.621 4.097 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4207743 LZCJNPRAGCQTJL-IFMALSPDSA-N 478.351 4.353 0 1 JIAF COC(=O)c1cccc2c1c(C(=O)CCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C 13776670 DDMRMDXTWFXXQC-UHFFFAOYSA-N 475.549 4.454 0 1 JIAF CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)ccc12 15955835 QBXZJLPUQMOISO-OAQYLSRUSA-N 483.586 4.326 0 1 JIAF biogenic CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OCCO)c(OCCO)cc2n1 26725793 DGJDWDMMBWQWCH-UHFFFAOYSA-N 494.588 4.179 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)CC[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 27202101 MHRVZFBLJKKOKP-OSLOWJIWSA-N 468.562 4.092 0 1 JIAF O=C(Nc1nc2ccc(NC(=S)NC3=C[C@H]4OCCO[C@H]4C=C3)cc2s1)C1CCCCC1 28463863 KGTPHFWYVSCHIX-RBUKOAKNSA-N 470.620 4.339 0 1 JIAF O=C(O)c1ccccc1C(=O)NCCOC(=S)Nc1ccc(OCc2ccccc2)cc1 28520716 VTXGCCUCEZLHSM-UHFFFAOYSA-N 450.516 4.107 0 1 JIAF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCC=C(F)F)c2)C1=O 35261911 LBGKTMHMJXSPFM-OAQYLSRUSA-N 455.383 4.216 0 1 JIAF CO[C@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 40951522 RQYQPGXWNVPYNA-KAYWLYCHSA-N 456.498 4.257 0 1 JIAF Cc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)nc(NC2CCN(Cc3ccccc3)CC2)n1 45339891 NERPEIILCKTWIA-UHFFFAOYSA-N 480.657 4.309 0 1 JIAF CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)c2cccc(F)c2)s1 49888643 USEVXYOFIFPQEA-RFBIWTDZSA-N 485.548 4.283 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 56874756 LLFIMDUWAVPJEJ-NMDGKZSSSA-N 464.687 4.419 0 1 JIAF in-man O=C(/C=C/c1ccccc1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1 64527128 BZNVJBJWWCQQET-RJRNSMGGSA-N 456.571 4.435 0 1 JIAF CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)N1 71282179 ZGEKJOYQLKDFAH-CTWIKKIVSA-N 469.714 4.284 0 1 JIAF COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82072552 ADTDIJUTMYGUTH-NRFANRHFSA-N 479.533 4.018 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074545 AYXWMCFDEMHUSK-OAQYLSRUSA-N 481.618 4.009 0 1 JIAF Cc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCCN2CCCC2=O)o1 82187358 UBIAALQADLSRKN-UHFFFAOYSA-N 462.529 4.201 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@H](c2ccccc2)CN3)cc1 82209841 HQVUAWMCANRYOB-DEOSSOPVSA-N 486.547 4.223 0 1 JIAF COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2C=C(C)C)c1OC 95920940 LEKSMFBSZBQJBZ-ZUTVHTERSA-N 498.587 4.146 0 1 JIAF in-vitro Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccc(Cl)cc2)cc1 101521219 RAPFNKQEYLFHSP-FDFHNCONSA-N 462.889 4.398 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)cc31)CN1CCC2CC1 114085600 JKMMTVHFEWECPW-UHFFFAOYSA-N 465.479 4.498 0 1 JIAF CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118915314 SENGWVUFOJLNFP-VYTCEXIHSA-N 480.730 4.132 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(O)[C@@H](COCc1ccccc1)C2 148667151 JNKACGNPNXNABC-VTPACTEHSA-N 487.640 4.482 0 1 JIAF Cc1cnc(-c2cc(N3CCn4cc(C(=O)Nc5ccccn5)nc4C3)ncc2Cl)c(C)c1 169342753 GQRQIEUGLKLUGI-UHFFFAOYSA-N 459.941 4.278 0 1 JIAF Cc1nc(C(=O)N2CCCC[C@@H]2CNC(=O)c2cccc3c2[C@H]2O[C@H]2O3)c(-c2ccc(F)cc2)s1 299853045 DPVAHVQLBOHLGD-VJBLKOIQSA-N 493.560 4.472 0 1 JIAF O=S(=O)(Nc1ccsc1-c1nc2cc(Br)cnc2[nH]1)c1ccc(F)cc1 587170995 WVNXDNISUXBJEP-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C[C@H]3C[C@H](O)[C@@H](C2)N3Cc2ccccc2)[C@H]1c1ccc(F)cc1 587337950 NGYYAIIFSAUFGP-IDGRHTOVSA-N 459.517 4.427 0 1 JIAF COc1ccc(Cn2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)nn2)cc1 587342657 OVZWQXXLGOXLOA-RSXGOPAZSA-N 459.477 4.454 0 1 JIAF C[C@]1(c2cc(N3CCC(O)CC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343773 KOJWTSQKTXLCPF-AHKZPQOWSA-N 462.521 4.349 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)OC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346755 SPVIBKQBOPORGC-RLWLMLJZSA-N 469.509 4.429 0 1 JIAF COc1cc(CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc(OC)c1OC 587655982 JRDHEYQAUHGSFR-UHFFFAOYSA-N 466.440 4.250 0 1 JIAF CCOc1ccc(-c2nn(C(=O)Cn3cc(Cl)cn3)c(=O)c3ccccc23)cc1OCC 587669973 WZSYOWBVCOREJI-UHFFFAOYSA-N 452.898 4.051 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 587710187 BZRJYUGYBCYTHJ-XYZCENFISA-N 464.278 4.172 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)F)(c2ccc3c(c2)OCO3)N1 587718704 JOUYBURLRZVSDG-SBKAZYGRSA-N 456.258 4.319 0 1 JIAF CCN(c1ccc(-c2csc(-c3c(N4CCCC4)nnc(C)c3C)n2)cc1)S(C)(=O)=O 587922954 IUZSUKHZFDBQSU-UHFFFAOYSA-N 457.625 4.270 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@]21c2ccsc2CCN1Cc1cccn1C 962371719 HKNRVODKYDMZQQ-NRFANRHFSA-N 458.381 4.112 0 1 JIAF O=C([C@@H]1Cc2ccccc2[C@](CC2OCCO2)(c2ccc(Br)cc2)N1)C(F)(F)F 962730496 NSDFHHFKLIVMDE-PXNSSMCTSA-N 470.285 4.101 0 1 JIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](Cn2ccnc2)(c2ccccc2Br)N1 962971250 HIHXTYAKNGUBFF-UZLBHIALSA-N 482.712 4.120 0 1 JIAF CCOC(=O)C(C)(C)[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963168168 GDFVPTRWYGKNJB-MLGOLLRUSA-N 461.786 4.305 0 1 JIAF CCC/C=C/n1nc(C(C)(C)C)cc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 1857762538 GUIPIMNJMYAAKS-ONOODXEBSA-N 464.607 4.382 0 1 JIAF COc1cc(CCC(=O)[C@@H]2CC[C@H]([C@@H]3CC[C@H]4[C@@H]5CCC(=O)C[C@H]5NC[C@@H]4C3)C[C@@H]2O)ccc1O 2356367483 FHDULQSBPPKQHM-LGZUIIDWSA-N 483.649 4.053 0 1 JIAF COc1ccc(OC)c(-n2cc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c3ccccc3c2=O)c1 2356586224 QEQAZPORHPNYFA-DVECYGJZSA-N 475.589 4.002 0 1 JIAF CC(C)=CCCC(C)=CCC[C@H](C)C=CC(=O)NCCC1=CN(CCCNC(=N)N)CN1C 2356786330 ZYXTZSCLBGQPQI-QHCPKHFHSA-N 458.695 4.077 0 1 JIAF CCc1cc(-c2nnn(CC[C@@H]3COCCO3)c2CC)ccc1-c1cn(Cc2ccccc2)nn1 61923333 LJBZTWYIOMDNMZ-HSZRJFAPSA-N 472.593 4.182 0 3 JIAF COc1ccc(-n2nnnc2[C@@H](c2cccs2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72138368 BFLPLRJRMNIJNC-DSCGJTOLSA-N 472.618 4.153 0 3 JIAF CCOC(=O)[C@@H](Nc1ccccc1NC(=O)OC(C)(C)C)c1nnnn1-c1c(C)cccc1C 205858276 ICWQJIPXJIROOW-IBGZPJMESA-N 466.542 4.342 0 3 JIAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4080877 DJKFPTVNMSQCOL-SQVLJLFZSA-N 459.949 4.057 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCN(CC)CC 4152497 UZCJDIOCAUAZSV-GMAHTHKFSA-N 461.965 4.428 0 1 JIAF COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C[C@@H]3CCCN3C)C(=O)[C@@H]2OC(C)=O)cc1 13450631 DMBNNPMTRSVDEP-VAXXYWNWSA-N 490.522 4.413 0 1 JIAF CC(=O)SCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@]12C 13762196 LUEQPIPOBBIEHA-DMLBIAJPSA-N 477.711 4.166 0 1 JIAF N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@H](c1ccccc1F)CS2)c1ccccc1 28121791 WVAOLSBXBIROBU-VXKWHMMOSA-N 477.536 4.350 0 1 JIAF CCOc1ccccc1N1CCN(CCC[C@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1 28712815 BUSRXNBLQQVZCO-NRFANRHFSA-N 453.583 4.198 0 1 JIAF CC(=O)c1ccc(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@H](C(=O)O)O3)cc1O 29489750 JRYGSSGFBIBTBU-JOCHJYFZSA-N 456.491 4.204 0 1 JIAF O=C1c2ccccc2C(=O)N1CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 36216360 GWKFNZOFADNDJH-UHFFFAOYSA-N 481.596 4.413 0 1 JIAF CC(C)([C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1)S(=O)(=O)c1ccccc1 36242473 RITCCFCLZYDHBX-WULZDPHUSA-N 459.564 4.175 0 1 JIAF C[C@@H]1C[C@@]2(CCN1[C@@H]1CCCC[C@]1(O)c1cccc(F)c1)C(=O)NC[C@H]2c1ccc(F)cc1 38147511 FEJOUUANXZMYSD-GGHIGJMHSA-N 454.561 4.479 0 1 JIAF NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 40429080 KEBMSGAJMPWLNS-AWEZNQCLSA-N 473.371 4.493 0 1 JIAF CS(=O)(=O)c1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1 43122289 PKOKKGWFSDPGGQ-UHFFFAOYSA-N 488.491 4.349 0 1 JIAF Cn1nccc1C(=O)NCCNCc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 45168973 PEFPPOLRDCABDN-UHFFFAOYSA-N 456.575 4.212 0 1 JIAF O=C1NCCCc2[nH]c3c(ccc4cnc(/C=C/c5ccc(CN6CCOCC6)cc5)cc43)c21 72110193 VSHQPGVRRHIKDU-VQHVLOKHSA-N 452.558 4.395 0 1 JIAF CC(=O)NCCn1c(-c2ccc(C)o2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189228 BDBMPPFPICUGEP-UHFFFAOYSA-N 473.364 4.492 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C 95687703 WUFIGIDCBJQXAV-UZINWLIJSA-N 496.652 4.223 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@H](C)CO2 95688632 DDLXNYQUNGDADK-OREGWCPLSA-N 495.664 4.474 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C 95864596 WUFIGIDCBJQXAV-IPVFLDMMSA-N 496.652 4.223 0 1 JIAF CC(C)Sc1nnc(-c2c(CNCCN3CCOCC3)c3ccccc3n2C)n1-c1ccccc1 96933340 YAEGXBKFTUXPOV-UHFFFAOYSA-N 490.677 4.348 0 1 JIAF Cc1ccc(-n2nc([C@@H]3CCCN(Cc4nccs4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204754310 JUSIZQVUNNUMPN-LJQANCHMSA-N 498.616 4.312 0 1 JIAF Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)C(C)C)C2 205942737 PVKVZMYRWLFHQT-UHFFFAOYSA-N 461.566 4.166 0 1 JIAF O[C@@H](COc1cccc(N2CCc3[nH]nc(-c4ccccc4)c3C2)c1)CN1CCc2ccccc2C1 219740064 JWFVFBXNYILOKS-AREMUKBSSA-N 480.612 4.437 0 1 JIAF CC(=O)Oc1c(C(C)C)cc(C=O)c2c1O[C@H](OC(C)=O)[C@H]1C(C)(C)C[C@H](OC(C)=O)C[C@]21C 238745012 CQDZQTONPJXABO-ZMSGJQCASA-N 474.550 4.455 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CCc2ccccc2)N(C(=O)c2cccnc2SC)C1 299879544 KVQFWZWMOZMTAX-KJXAQDMKSA-N 469.651 4.341 0 1 JIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 299884034 SJZRLLVQSFRYLU-WIUYXTQWSA-N 477.941 4.461 0 1 JIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(Br)c(C)c(C)c2[nH]1 586965505 ZQYNRRWSAXPZQO-UHFFFAOYSA-N 460.405 4.399 0 1 JIAF Cc1cc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2cc1Br 587183838 JMMGMSXPXKEJRW-CYBMUJFWSA-N 456.125 4.481 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342718 GUKYRVDYKPWGDT-AIGMYPEUSA-N 499.535 4.449 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(=O)N(c2ccc(C(C)(C)C)cc2)N=C1C(=O)OC 587484694 FTUXTASATQETSL-MHZLTWQESA-N 478.545 4.312 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@@H](NC(=O)C(F)(F)F)c1cc3c(cc12)OCO3 587550301 UJZZIAGPVGRGAT-ZNSVGSLASA-N 499.397 4.101 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587607257 LSCDTCUKAAJKBL-RDGATRHJSA-N 467.543 4.300 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Oc2ccccc2)cc1)C(O)O 587609269 NZYHRCMUERGVQG-YIXXDRMTSA-N 456.450 4.352 0 1 JIAF COc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1S(=O)(=O)C(F)F 587713056 BYGOIQNRCKSPJY-GIGQVBGESA-N 478.330 4.391 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cccc(N)c1C(=O)c1cccc(N)c12 587743970 FVAKDJKKBKMBMZ-QVQLBTGDSA-N 452.327 4.123 0 1 JIAF CN(c1ccc(-c2csc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)cc1)S(C)(=O)=O 587923996 XJKZFAAGJKJLON-INIZCTEOSA-N 451.614 4.320 0 1 JIAF O=C(N[C@@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccco1)Cc1ccccc1)c1ccccc1 653691251 PJSHKUZLSLGFCX-CLJLJLNGSA-N 496.563 4.205 0 1 JIAF Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(O)cc2)c2cccc(C(F)(F)F)c2)cc1 653845389 KXCCILLTDQWPGU-UHFFFAOYSA-N 478.492 4.231 0 1 JIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC)c(OCC(=O)NCC(F)(F)F)c2)N1 962946848 LZUQUHYTBXSOOO-NYHFZMIOSA-N 461.484 4.248 0 1 JIAF COC1=CN(c2ccc(C)cc2)C(C(=O)O)=C[C@@]12c1cccc(Br)c1CCN2C 963281687 UZCGHBPMVKRHGS-HSZRJFAPSA-N 455.352 4.417 0 1 JIAF Cc1ccc([C@@]2([C@@H](C)O)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1 963471980 OKHLMISHZQVQSF-CLSDQXEYSA-N 454.526 4.252 0 1 JIAF Cc1cc2c(cc1O)[C@H](c1ccc(SC3CN(C(=O)OC(C)(C)C)C3)cc1)N[C@H](C(=O)O)C2 963507122 HUTQJTQHUQTPQB-UNMCSNQZSA-N 470.591 4.100 0 1 JIAF CCOC(=O)[C@@H]1c2ccccc2CCN1C[C@@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 1772631293 LDRAMEDEDJQKOG-LXFBAYGMSA-N 485.584 4.143 0 1 JIAF CON(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OCc1ccccc1 1772637297 MLFSAMOQBSWDTD-QFIPXVFZSA-N 452.938 4.280 0 1 JIAF CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)C2CCCC2)O3)O1 2356352984 FORUYMPERXZWFE-KCWPFWIISA-N 480.561 4.059 0 1 JIAF C[C@@]1(CO)[C@H]2Cc3sc(-c4cccnc4)nc3[C@H](CC(=O)NCc3ccccc3)[C@@]2(C)CC[C@H]1O 2356626148 MCNIGQYLARGJDO-OUFOVPOWSA-N 491.657 4.327 0 1 JIAF CCN1C(NCCc2ccc(Br)cc2)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C 36379134 VDJYKOOKOFMGBN-HBGVWJBISA-N 458.400 4.192 0 3 JIAF COCCOC(=O)N1CCCC[C@H]1c1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)no1 61896030 MCESEXXDBSLILY-KRWDZBQOSA-N 456.326 4.221 0 3 JIAF CCCC[C@@H]1O[P@](=O)(OC[C@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 3637056 JGMQXPSFUSTZBV-JFQWSRCISA-N 482.857 4.417 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153421 AIKPPYWIEYENOQ-SQVLJLFZSA-N 460.933 4.389 0 1 JIAF Cc1c2cnn(CC(=O)NC[C@@H](C)c3ccccc3)c(=O)c2c(C)n1Cc1cccc(Cl)c1 8614253 AEVSNXJIZFREGE-QGZVFWFLSA-N 462.981 4.436 0 1 JIAF O=C(C1=COc2ccc(O)cc2O1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13470030 DJURBPLZSJQDOF-UHFFFAOYSA-N 464.468 4.217 0 1 JIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1[C@@H](O)CC(=O)OCC 13832853 OMMCMADMYVGPEA-DEOSSOPVSA-N 486.576 4.332 0 1 JIAF O=C(CCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964686 QHPCTGHAHJBCFJ-UHFFFAOYSA-N 499.633 4.269 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)cc1 15959717 YXUMEURRJQTZLX-RSXGOPAZSA-N 451.526 4.005 0 1 JIAF biogenic O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 22933089 QLBBWWUOSBXYAX-DJARZULQSA-N 495.667 4.227 0 1 JIAF O=C(/C=C/c1cncc(O)c1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 27705445 KGTHWYDXXDPWIF-BUHFOSPRSA-N 470.617 4.104 0 1 JIAF CC(=O)c1c(C)c2cnc(Nc3ccc(N4[C@@H](C)COC[C@H]4C)cn3)nc2n(C2CCCC2)c1=O 28476824 NXIIDIPOBBHKRL-IYBDPMFKSA-N 476.581 4.170 0 1 JIAF CCCC[C@H](CC)C(=O)OC[C@@]1(CO)C/C(=C\c2ccc(F)c(Br)c2)C(=O)O1 40422069 GBNWUXWRPWEVDL-QRTXCFHVSA-N 457.336 4.409 0 1 JIAF CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1 40428958 XTGPPTZESDKRAX-UHFFFAOYSA-N 480.561 4.061 0 1 JIAF CCc1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1 40918034 AFRQELXQVAXYIA-UHFFFAOYSA-N 484.585 4.077 0 1 JIAF Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12 49067985 CSTLMMAZJFATDO-UHFFFAOYSA-N 477.657 4.261 0 1 JIAF COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ccnc(Cl)c4)ccc3C)c2N)cc1 66136478 PTQGOVTVBLGATN-UHFFFAOYSA-N 490.951 4.384 0 1 JIAF Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Br)cc4)nc23)n1 72125983 KSUXXDJXSWDZQT-UHFFFAOYSA-N 481.289 4.224 0 1 JIAF COc1cc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2cn1 72180334 CFRKCYMVFQIVSH-UHFFFAOYSA-N 458.537 4.118 0 1 JIAF COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3sccc3c2)cc1OC 84619033 RQHLDQWTHSIZDT-GOSISDBHSA-N 479.620 4.005 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H]1C 95679133 HHIWKORDMJYJAR-RLSLOFABSA-N 488.673 4.357 0 1 JIAF CCOC(=O)c1ccc(S(=O)(=O)NC2=Nc3ccccc3N=C(CC)/C2=C(\O)OCC)cc1 101819154 PFDLCSDMPHQIPE-ATJXCDBQSA-N 471.535 4.174 0 1 JIAF NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1 118647358 ABPMTNUZKFZRKL-SALGDXJJSA-N 468.605 4.372 0 1 JIAF in-vitro O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2F)CC1 141069072 LGGBWNNPCRFZOR-INIZCTEOSA-N 479.833 4.411 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@H]2c2cc(C)no2)n2c1COCC2)c1ccccc1 146139867 BMNVFDOFFJZGCI-RTWAWAEBSA-N 462.550 4.173 0 1 JIAF O=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2c1=O 169312840 BYPLJPLCHVCJPQ-UHFFFAOYSA-N 493.507 4.410 0 1 JIAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169694935 OCDRKXTXDXJQBX-RTWAWAEBSA-N 461.518 4.080 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3cccnc3OCCCO)cc2)s1 169696666 RJVOTTGHTVIXTC-XZOQPEGZSA-N 492.597 4.378 0 1 JIAF CC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2CCCO2)nc1=O 209711334 XGPVHODTSUDJCR-LJQANCHMSA-N 463.534 4.276 0 1 JIAF COc1ncc(-c2cc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(C2CCNCC2)C3=O)c(OC)n1 216221310 MMDOZNCKVZBKSH-QFIPXVFZSA-N 496.011 4.494 0 1 JIAF COc1cc(/C=C/c2cc(CCCOC(C)=O)cc(OC)c2OC(C)=O)ccc1OC(C)=O 238778715 OFJICKGNBURRLG-CSKARUKUSA-N 456.491 4.221 0 1 JIAF COc1ccc(-c2noc3ncn(-c4ccc(C(=O)N(C)c5ccccc5)cc4)c(=O)c23)cc1 299864655 RSKIISSOXQGOJG-UHFFFAOYSA-N 452.470 4.326 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 299887529 ZAJAYVXYTSXGEL-NKHOYCFXSA-N 459.564 4.142 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)C(C)C)cc1 586933712 WPSXVJGEGQSTBD-LJQANCHMSA-N 486.491 4.033 0 1 JIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(F)c(Br)c2[nH]1 586945650 KMPHQVPTPXRKKG-UHFFFAOYSA-N 456.318 4.265 0 1 JIAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cs1 587014569 SYYIVOKTWBWISH-UHFFFAOYSA-N 462.475 4.005 0 1 JIAF CCOC(=O)CC[C@H](C(=O)OCC)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350650 SAEGUPOWCVYFIR-RZTXVSJASA-N 458.482 4.172 0 1 JIAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1CCc2ccccc21 587399659 MHTYSJPTKHQJRM-DEOSSOPVSA-N 458.514 4.260 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C2(CCC(OC)CC2)NC(=O)[C@@]1(O)c1cc(C)ccc1C 587485748 QTGFXLUWMDJCCD-GVDWHCKQSA-N 493.600 4.011 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)Oc3cc(Br)ccc32)N1 587683474 NKNAZLYXOIIDSI-UGZDLDLSSA-N 483.131 4.489 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(I)ccnc2N(C)C)N1 587738310 MSDZQHGZKDHREM-JDNHERCYSA-N 490.158 4.277 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cc(OC)cc(OC)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587768215 LQEXCTLYCWOUHP-LTJBIVKBSA-N 489.385 4.375 0 1 JIAF Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4CC=CC[C@H]4C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587969912 BNDDIXPAAHCEMW-OXQOHEQNSA-N 477.590 4.231 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@](CCC2OCCCO2)(c2cccc(F)c2)N1 962636832 OROJKGKSQRPLGE-JTSKRJEESA-N 469.431 4.110 0 1 JIAF COc1ccccc1[C@]1([C@H]2CCC[C@@H](C(=O)O)C2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962641525 OHYDIXZYSGRQAW-UGDLLYSXSA-N 488.584 4.477 0 1 JIAF COc1cccc(I)c1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962732324 ZNUANYQAZADWHV-XJKSGUPXSA-N 461.221 4.035 0 1 JIAF CCOC(=O)CCCC[C@]1(c2cccc(CN3CC=CC3)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963038596 ZIYGKOMWRWJXKY-WVXBCFDCSA-N 487.644 4.479 0 1 JIAF COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@@]23N[C@H](C)Cc2c(OC)ccc(OC)c23)c1 963611975 RIUZXLKVWAMLGV-KCUQYIBQSA-N 475.541 4.467 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)([C@@](C)(OC)C1CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809057 VYBGFJPPMMDQGX-NSOVKSMOSA-N 476.573 4.483 0 1 JIAF Cc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](c3ccc(OCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1 1772633753 XXLSODLVHDAKAN-FQEVSTJZSA-N 497.399 4.338 0 1 JIAF Cn1cc(-c2ccc3nc(NC(=O)c4csc(Br)n4)cn3n2)c(-c2ccc(F)cc2)n1 1772633943 DFBNGXSRMFEFOE-UHFFFAOYSA-N 498.341 4.407 0 1 JIAF O=C(Cn1c(=O)oc2cccc(F)c21)N1CCCn2cc(-c3ccc(C(F)(F)F)cc3)nc2C1 1857588161 PKTQTZLCMHCCAN-UHFFFAOYSA-N 474.414 4.048 0 1 JIAF Cc1nc(NC(=O)[C@@H](N)CC(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1 1857748475 IMJGFZMIQPAOHN-INIZCTEOSA-N 494.042 4.280 0 1 JIAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NS(=O)(=O)c2ccc3ccccc3c2)cc1 2356842314 MNAVPIFMAKBUMW-ZGFBMJKBSA-N 496.585 4.025 0 1 JIAF CCCCC[C@@H](C[C@@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O 2356862602 DHSIUDPTOHZOET-FCHUYYIVSA-N 473.590 4.116 0 1 JIAF CC(C)(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)cc1 2356863353 VFRPQIUMCDLWQW-NMIHRBCNSA-N 464.522 4.230 0 1 JIAF CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)c(C)o2)cc1 4101464 BYKUNCNAAUUATE-UHFFFAOYSA-N 473.621 4.168 0 3 JIAF CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2 8686091 RZMWVSKLYKWZJW-QFIPXVFZSA-N 492.599 4.085 0 3 JIAF CCN(CC)C(=O)C[C@@H](c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12 13661539 UFEBPIZUJRVZRS-FQEVSTJZSA-N 452.551 4.267 0 3 JIAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3S(=O)(=O)c3ccccc3)on2)c(C)c1 61906438 ZPWJCOIAEQPHFB-OAQYLSRUSA-N 455.536 4.160 0 3 JIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 768020 MHNRCBBMMRJSTN-LADGPHEKSA-N 455.986 4.004 0 1 JIAF CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 770665 KBACYXDHOUSGMI-QHCPKHFHSA-N 499.652 4.074 0 1 JIAF CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1c(C)n(C)n(-c2ccccc2)c1=O 9834891 GGFVUHGQJIHMHA-MUUNZHRXSA-N 489.620 4.144 0 1 JIAF Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)c1cc(F)c(F)cc1F 11976411 ZGDHSOIVDMZXHH-HXUWFJFHSA-N 459.424 4.115 0 1 JIAF S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1 13782006 RNZMLIKROZUKPH-UHFFFAOYSA-N 487.471 4.061 0 1 JIAF COc1ccc(OC[C@@H](O)CN2CCC(N(C(=O)c3ccccc3)c3ccccc3)CC2)cc1 26148240 HHYUHLAZLCUWCM-VWLOTQADSA-N 460.574 4.246 0 1 JIAF CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C4CCC4)nc3=O)CC2)cc(C(F)(F)F)n1 28568973 DSCGNFRKDRFCKO-UHFFFAOYSA-N 492.590 4.220 0 1 JIAF C[C@H](Nc1c(-c2c(F)cc(OCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F 28604436 FDKOUKLCYAUQES-VIFPVBQESA-N 464.826 4.026 0 1 JIAF CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3Cn3cccn3)CC2)[C@H](c2ccc(Cl)cc2)C1 28959690 XYEZUYUICZOZJH-IZZNHLLZSA-N 492.067 4.357 0 1 JIAF O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@H]1CN1CCCC1 29044676 STALPJWOKWGXGL-IFMALSPDSA-N 453.970 4.119 0 1 JIAF C[C@@H]1C(=O)C[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccc(Cl)cc1 40891597 QVWAWEAFJPZVFK-VEDVITAVSA-N 474.432 4.461 0 1 JIAF O=C(Oc1cccc(OC(=O)c2cccc(O)c2)c1OC(=O)c1cccc(O)c1)c1cccc(O)c1 49112647 ZBKCPPIZXHXDIK-UHFFFAOYSA-N 486.432 4.461 0 1 JIAF Nc1ncnc2c1ncn2Cc1ccc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1 73258683 IURGSLJXWFCKLO-UHFFFAOYSA-N 462.581 4.060 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)OCCc3ccccn3)co2)cc1 82072257 HGDLOCDBEHNBOJ-UHFFFAOYSA-N 451.523 4.211 0 1 JIAF CCN(C)c1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144958 QKPQHTCUTGIELU-UHFFFAOYSA-N 458.603 4.380 0 1 JIAF O=C(O)c1ccc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)nc1 82154375 LWUCRQYELCMTGR-UHFFFAOYSA-N 473.302 4.186 0 1 JIAF CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2)c2c(cc3c(c2OC2CCCCC2)C[C@@H](C(C)(C)O)O3)O1 85594995 WTZARICNXQVCAL-FBGPZHRUSA-O 495.596 4.011 0 1 JIAF biogenic,in-vitro O=C1CCN(CCOc2ccc3cc2COC/C=C\COCc2cccc(c2)-c2ccnc(n2)N3)C1 96903201 WBQXXEXQCBWJEJ-UPHRSURJSA-N 486.572 4.144 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccc(OC[C@H](O)CNC(C)(C)C)cc1C 100050342 MTCHVIIETFBVJP-YEUIROHJSA-N 488.625 4.324 0 1 JIAF Cc1ccc(C(=O)N2N[C@@H](c3ccc(F)cc3)[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]32)cc1 100807390 LCRVEBXSEJXNAJ-TZRRMPRUSA-N 457.505 4.011 0 1 JIAF O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)[C@H](CO)c1cccnc1 101040886 SKNZZOLATVKOMJ-XMMPIXPASA-N 464.525 4.341 0 1 JIAF C[C@@H](Nc1cc(F)ccc1Cl)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116738203 PLWUZSWBNZPMAZ-CQSZACIVSA-N 473.932 4.297 0 1 JIAF CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ccnc(C(F)(F)F)n3)n[nH]c2C1(C)C)c1ccccc1 117599515 DCOUJDXTRUZIAV-MRXNPFEDSA-N 489.502 4.452 0 1 JIAF NC(=O)c1cc(N2c3ccccc3C[C@H]2C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142385417 GGNJVKATJGLLRX-QFIPXVFZSA-N 470.460 4.321 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1ccc(F)cc1)CC2 144247330 SGCPSGUFVLZNPR-UHFFFAOYSA-N 467.468 4.231 0 1 JIAF COc1cc(F)ccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694833 BOLKBVPKOJPKHD-RTWAWAEBSA-N 450.466 4.378 0 1 JIAF Brc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc2c(c1)CNCC2 203003422 GXNZOLFTFLNIPI-UHFFFAOYSA-N 481.398 4.209 0 1 JIAF COc1ccc(Cn2nc(CCc3nc4c(Cl)cc(Cl)c(C)n4n3)nc2N2CCCC2)cc1 210678919 DNUHILRBYPPOLI-UHFFFAOYSA-N 486.407 4.378 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3ccc(Cl)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221410495 DVHPUFUKMMXLRG-CPUCHLNUSA-N 467.929 4.105 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2ccc(Cl)c(C(C)C)c2)C3=O)cn1 221525488 ASEOFGJYBNVYKO-NFBKMPQASA-N 466.969 4.185 0 1 JIAF O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3cccc(Cl)n3)C2)cn1 253676627 HQUWRDCCNSLORW-KDURUIRLSA-N 459.937 4.399 0 1 JIAF CS[C@H](C[C@@H]1CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1)C(=O)O 299806092 FKJWSHZWLPGKEH-ONQIIDMQSA-N 495.682 4.341 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c1 587029480 PPOKOMHUMFSVQI-UHFFFAOYSA-N 466.592 4.163 0 1 JIAF COC(=O)c1ccc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2c1OC 587141911 ZBDCBRPNHPFRKB-QGZVFWFLSA-N 483.949 4.216 0 1 JIAF CC(C)COc1cc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2cc1Br 587201985 FCTHMUNHSCSVGJ-GOSISDBHSA-N 490.354 4.282 0 1 JIAF COc1ccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2n1 587204694 RFZIWKWZPKMYHB-FQEVSTJZSA-N 460.490 4.068 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338956 PGTYVKKRQRAABP-IRAWROFWSA-N 497.519 4.200 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)c1OC 587596195 VEXQIVONRXOAQC-LVXARBLLSA-N 480.469 4.140 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760525 KRINEQJPMJOIEM-XUHFEKCNSA-N 485.394 4.138 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587771877 UIVGZGHXYGFGQF-FFGDKHQKSA-N 455.368 4.116 0 1 JIAF COC(=O)c1noc(C)c1[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587793145 JZBSYPKEVJCIOL-VERVWZFWSA-N 459.315 4.497 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2S(C)(=O)=O)N1 587851501 WWUBLOUQQVPBQD-HUTHGQBESA-N 477.193 4.378 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2ccccc2c(=O)n1CCCOC(C)C 587870070 VHYBSIWJJBVVER-UHFFFAOYSA-N 487.482 4.487 0 1 JIAF COC(=O)[C@H](N[P@@](=O)(OCCN(C)c1cc(=O)oc2ccccc12)Oc1ccccc1)C(C)C 653699872 CEAOHHSATRVVNO-GRMGDBHTSA-N 488.477 4.220 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21 962930594 LXXGKJOBSNIFGJ-MUUNZHRXSA-N 450.517 4.403 0 1 JIAF COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@]23N[C@H](C)Cc2c(OC)ccc(OC)c23)c1 963611979 RIUZXLKVWAMLGV-XVJXGXCFSA-N 475.541 4.467 0 1 JIAF CC(=O)N[C@@H]1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772622603 LSVDAUWUFSKXFT-DENIHFKCSA-N 465.937 4.206 0 1 JIAF C[C@H](NC(=O)[C@H]1CCC(=O)O1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772629637 FEGDYXJOBXKFSH-XNWMQKSCSA-N 466.553 4.385 0 1 JIAF NC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1 1772651989 WGZPWELCTNNKKV-HNNXBMFYSA-N 457.456 4.080 0 1 JIAF O[C@H](CNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1)c1ccncc1 1857538831 UPQOMQTWBXNCOY-OAQYLSRUSA-N 476.581 4.414 0 1 JIAF COc1c(Br)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N)CC2 1857550683 XJBAJLRTEDWFGL-ZDUSSCGKSA-N 452.370 4.170 0 1 JIAF COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(Oc4cc[nH]c5nccc4-5)c(F)c3)n2)cc1 1857629912 RNUFQXZIXZMEQM-UHFFFAOYSA-N 471.448 4.253 0 1 JIAF CCN(CC)CCOC(=O)c1ccc(NC(=O)C2=C[C@@H]3C(c4ccccc4F)=NN(C)[C@@H]3S2)cc1 1857746373 LFRRMRUOXODPAU-CJFMBICVSA-N 496.608 4.186 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)OC)c4)nn3)cc2)c1C(F)(F)F 1857753008 GYVALQDZRXWUTA-UHFFFAOYSA-N 485.422 4.102 0 1 JIAF CCCC[C@H](CC1=CCN=C1)[C@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O 2356858826 TWXIYPJOVRXZPY-BWKNWUBXSA-N 458.599 4.151 0 1 JIAF O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)NCCC1=CCCCC1 2909087 UBROCUYUOBNYSI-UHFFFAOYSA-N 483.615 4.334 0 1 JIAF CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)NCc3ccccc3)C(=O)O)cc2)c1 13488335 UQBMIQDDAZKSBW-DEOSSOPVSA-N 474.561 4.380 0 1 JIAF CC(c1ccccc1)(c1ccccc1)S(=O)(=O)CCc1c(CO)oc2c(OCC(=O)O)cccc12 13671571 MBZZAZPECJKQCO-UHFFFAOYSA-N 494.565 4.310 0 1 JIAF COc1ccc(-c2nc(CCOc3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1OC 26578226 IDNYFSKFQKRCJI-OAQYLSRUSA-N 468.531 4.183 0 1 JIAF CCCCNC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(F)cc2S[C@@H]1c1ccc(OC)cc1 27736864 LCMWXUDAUUSJAA-DHIUTWEWSA-N 489.613 4.471 0 1 JIAF COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCN(c5ccncc5)CC4)ccc32)cc1 28818152 NLMXEWVGDSQUMB-GDLZYMKVSA-N 472.633 4.259 0 1 JIAF CC(C)CNC(=O)[C@@H]1S[C@H](c2cccc(C(F)(F)F)c2)N(CCc2ccccn2)C1=O 28819490 DDDWAAYRNIUNPE-GHTZIAJQSA-N 451.514 4.058 0 1 JIAF Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc1ccccn1 29128766 KOQXIMMOAUHZFN-UHFFFAOYSA-N 465.945 4.199 0 1 JIAF CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@H](O)C[C@@H]2[C@H](C)CCCC(C)C 42807759 JHOOMRTVCYMNBF-HMPQKCPASA-N 494.713 4.068 0 1 JIAF COc1ccc(-c2ccc3nc(NCC4CCOCC4)c(=O)n(CC4CCCCC4)c3n2)cn1 43080487 IZULAWQINDWBJJ-UHFFFAOYSA-N 463.582 4.281 0 1 JIAF CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 43574891 CGDORVAPKNIQBV-VAJWRUOPSA-N 478.714 4.340 0 1 JIAF O=C1COC2(CN1[C@H]1CCN(Cc3ccc(O)c(Cl)c3)C1)c1ccccc1-c1ccccc12 45323815 ZPUGIYRWELBSBR-IBGZPJMESA-N 460.961 4.403 0 1 JIAF Cc1cc(-c2ccc(CNCc3ccc(F)cc3)cc2)ccc1S(=O)(=O)NCCN1CCCC1 45334635 BHZBGEIIDNVLSO-UHFFFAOYSA-N 481.637 4.465 0 1 JIAF CN1CCC[C@@H]1CCNc1ncc(C(=O)NCc2ccccc2)c(NCC2CCCCC2)n1 45373384 SBTJQWQTXADZAD-JOCHJYFZSA-N 450.631 4.295 0 1 JIAF Cc1cc([C@H](OC[C@H](O)Cn2ccc(C)n2)c2ccncc2)c2cc(Br)ccc2n1 49110710 ZXTDIHOVIFZWBH-AUSIDOKSSA-N 467.367 4.373 0 1 JIAF Cc1ccc(C)c([C@H](O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1 72112725 WWZWYAVKDIMHHU-DEOSSOPVSA-N 488.993 4.012 0 1 JIAF O=C(N[C@H](Cc1ccccc1)C(=O)NCC1CCCCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82075243 KGYBJEANRYXPSU-OAQYLSRUSA-N 475.545 4.108 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)[C@H](C)CN3)cc1 82212194 QMEIVWLWPYWLQH-CQSZACIVSA-N 475.376 4.362 0 1 JIAF NC1(C(=O)N[C@@H](Cc2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 95580724 QGYPCOPTJYNXJQ-QFIPXVFZSA-N 474.996 4.009 0 1 JIAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(F)cc2-c2ccnnc2)cc1F 95585049 DSLCYWSAONNQPX-UHFFFAOYSA-N 465.438 4.006 0 1 JIAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2cccs2)C1 95585673 HTLDHUCQFLSBIS-SFHVURJKSA-N 466.540 4.403 0 1 JIAF O=C1N(c2ccccc2)c2nc(CN3CCCCC3)[nH]c(=O)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103201486 LXIBGEMHQZPURS-ZJSXRUAMSA-N 476.625 4.019 0 1 JIAF Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)nc5)cc(C(F)(F)F)nc34)cn2)cn1 145526528 DFJDCZMILYJIGT-UHFFFAOYSA-N 463.423 4.001 0 1 JIAF CC(=O)OC[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3[C@@H](O)[C@H](OC(C)=O)[C@H]21 149602113 OZYYCTBJFDZUPF-ABYVZCGDSA-N 460.567 4.341 0 1 JIAF CNC(=O)c1c(-c2ccc(F)cc2OC)oc2cc3c(cc12)[C@H](C)CCCN3S(C)(=O)=O 149649425 QOCUMWSHKSTIDA-CYBMUJFWSA-N 460.527 4.270 0 1 JIAF COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC(C)C)C4)c(=O)c3n2)c1 169330999 DJZNIRPNZYXGOB-NRFANRHFSA-N 486.620 4.329 0 1 JIAF C=[S@@](C)(=O)NC(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4occc4C)c3)ccn2)c1 169699240 JDLXJQCJNWLCON-UMSFTDKQSA-N 478.530 4.014 0 1 JIAF Cc1ccc(Sc2ccccc2[C@]23O[C@@](C)([C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]42)N(C)C3=O)cc1 195484532 YTMYXIYWLLLPAD-IJEQNIMCSA-N 484.577 4.366 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@]3(O)COC(=O)C3)[C@]12C 473127099 ALSMKEFZXIPNCK-HJNRFOKWSA-N 474.638 4.172 0 1 JIAF Cc1ccc(NC(=O)CSCCc2nc3c(I)cnc(Cl)c3[nH]2)cc1 586969876 AUNNCBZBNMBJCP-UHFFFAOYSA-N 486.766 4.439 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4ccc(O)c5c4c(c3[C@@H]2[C@H]1C(=O)O)-c1ccccc1C5=O 586988676 VPRYYTCFINYJMG-BDOMHGAVSA-N 472.497 4.112 0 1 JIAF O=C1c2ccc(O)cc2OC2(CCN(c3ncc(Br)cn3)CC2)[C@@H]1c1ccc(F)cc1 587324759 UJEGQODTDVGGGO-HXUWFJFHSA-N 484.325 4.482 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546787 KOXARKGDOYGBCA-YKSBVNFPSA-N 452.846 4.035 0 1 JIAF COc1cc(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCC(=O)O 587549709 SXSLKSMROZUTOU-CVDCTZTESA-N 456.834 4.221 0 1 JIAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCN1CCOCC1 587591650 FXDHUQMEFLCHDJ-LBNVMWSVSA-N 491.540 4.205 0 1 JIAF CCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(Br)cc21 587685315 QRXMUCDJKUACRW-GIGQVBGESA-N 468.164 4.495 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]3C2)N1 587762572 SXTNTWXACLCIRR-OLYZRBFQSA-N 483.378 4.048 0 1 JIAF O=C(c1ccc2nc(/C=C/c3ccc(OCc4ccccc4)cc3)[nH]c2c1)N1CCN(CCO)CC1 587783838 HGLMHUIHDDMYJQ-MDWZMJQESA-N 482.584 4.062 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3[C@H](C2)CN3c2ccc(C(F)(F)F)cc2)n1C 653726595 VYCBASLVLXPETI-CRAIPNDOSA-N 478.544 4.100 0 1 JIAF COc1ccc(-c2nnc3sc(-c4cc(OC(F)(F)F)ccc4-n4cncn4)nn23)cc1OC 1857582987 FUZYNCWXVIRREE-UHFFFAOYSA-N 489.439 4.016 0 1 JIAF CCc1cccc(N2CCN(CCCCNC(=O)c3nc4sccn4c3C)CC2)c1Cl 1857613605 VDXPHDCGJBDTON-UHFFFAOYSA-N 460.047 4.252 0 1 JIAF COc1cc2c(NC3CCN(C)CC3)cc(-c3ccnn3C)nc2cc1OCCCN1CCCC1 1857746662 WVAKHMWWKCKBOC-UHFFFAOYSA-N 478.641 4.015 0 1 JIAF COC(=O)[C@@H]1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC[C@H]1c1ccc(O)c(OC)c1 2356485015 PFVPDRFSJCIXBI-SIBVEZHUSA-N 462.498 4.313 0 1 JIAF C[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H]5C[C@H]([C@H](O)C(C)(C)O)O[C@@H]5O)CC[C@]4(C)C3=CC[C@H]12 2356774911 FXRXBTQDNFBLLF-YKLYMGKKSA-N 476.698 4.418 0 1 JIAF Cc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)C)cc1 6577995 WALSJXAXMLIMCT-UHFFFAOYSA-N 485.562 4.020 0 3 JIAF COc1cc(OC)c(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1Cl 8593189 QZRHNTZZBUBYSC-UHFFFAOYSA-N 495.967 4.289 0 1 JIAF Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC2(CC(=O)O)CCCC2)n1 8623078 BHFSTILMLFQUNX-ZCNNSNEGSA-N 482.650 4.233 0 1 JIAF biogenic CCOC(=O)N(CC(=O)O)C(=O)c1c(OCC(F)(F)F)ccc2c(C(F)(F)F)c(OC)ccc12 13823621 XDWKYONBYURNJL-UHFFFAOYSA-N 497.344 4.492 0 1 JIAF C[C@H](CN1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 22931041 WLPFIOOWKOLXJM-LJQANCHMSA-N 482.554 4.487 0 1 JIAF CC(C)[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1 28824490 ODQLPXAVIACQSB-XMMPIXPASA-N 473.577 4.400 0 1 JIAF CCCCN(CCCC)c1c(C(=O)OC)cc(S(=O)(=O)Nc2ccccc2)cc1C(=O)OC 28862772 PMDGTEUPUDGTGO-UHFFFAOYSA-N 476.595 4.467 0 1 JIAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5ccccc45)CC3)CN(C)[C@@H]1C2 28950330 FABFUAOVAJIURP-PRVBGKCFSA-N 469.629 4.232 0 1 JIAF CC[C@@H](OC)c1cnc(-c2[nH]c3ccc(Br)cc3c2S(=O)(=O)N2CCCC2)[nH]1 29039016 ORDSTURTJZVIQX-MRXNPFEDSA-N 467.389 4.203 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F)OCc1ccccc1 29123390 DNINFANNHFQTHQ-GOTSBHOMSA-N 498.501 4.383 0 1 JIAF Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)Nc2cccc(CC(=O)O)c2)c1C 38335733 HSPRFDKYYWATOH-NRFANRHFSA-N 460.530 4.459 0 1 JIAF COc1ccc(C(=O)N(C)c2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO 43064300 WIDMBOPKLMRSFC-UHFFFAOYSA-N 466.481 4.409 0 1 JIAF CCCn1c(=O)c2c(cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)n2C)n(CCC)c1=O 53312660 JUSZMWRIVHUZEL-UHFFFAOYSA-N 492.551 4.145 0 1 JIAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC 82085132 MDRAIANPRFOSKV-IBGZPJMESA-N 485.993 4.402 0 1 JIAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H]1CCCC[C@H]1N2 82205654 QCKUTUXNEKWNQM-DNQXCXABSA-N 468.557 4.438 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 95687849 JFLMHRKNEZCKKO-ZYLNGJIFSA-N 473.658 4.421 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95875282 PCAKQQXPEFUFIK-GSDHBNRESA-N 478.543 4.483 0 1 JIAF CC[C@@H]1C(=O)NC[C@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1 169707222 ZEZJDHVNNRPJPE-ZWKOTPCHSA-N 458.440 4.149 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)NCCc1ccccc1 206851319 KUXPQOHDPFBWPT-OAQYLSRUSA-N 471.966 4.160 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(F)cc2)[C@]12C(=O)Nc1ccc(F)cc12 221605226 LZVMJFSZBVBIQD-HWBMXIPRSA-N 450.441 4.280 0 1 JIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 299878479 JDLJPUWOLGEOKK-UXDOMOSYSA-N 459.514 4.249 0 1 JIAF COc1ccccc1OCC(=O)Nc1ccc(-c2coc3cc(OC(C)=O)ccc3c2=O)cc1 473087672 GJRYPSCIYKQDJD-UHFFFAOYSA-N 459.454 4.411 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C5(c6ccccc6O)CC5)[nH]c4c3)cc2)CC1 586896945 MMOSRWZPAVZHEA-UHFFFAOYSA-N 481.600 4.348 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2c(F)cnc(Br)c2[nH]1 587107037 HMKLEVCIZZQHKH-LLVKDONJSA-N 493.280 4.404 0 1 JIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587111441 CTIBZSUGRHADQP-QGZVFWFLSA-N 479.402 4.275 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587349159 YBCHRIMUDAWVRK-LIXHSBQKSA-N 485.508 4.202 0 1 JIAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc2N1 587658297 KBNWMWIIJRNBQR-XIKOKIGWSA-N 471.414 4.395 0 1 JIAF CCOC(=O)c1c(NC(=O)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)sc(C)c1C 587660469 GDAMXEZGCNNMOS-UHFFFAOYSA-N 493.516 4.337 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ncc(Br)cn3)CC2)N1 587678206 BZMXMWWKHXRZKZ-LLVKDONJSA-N 470.184 4.171 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(N)c(N)c12 587748874 ZDNOHMKOCPVWRB-BGJPBQGDSA-N 452.327 4.123 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763374 YECQKPLKZOGLOT-BGUDKVOASA-N 485.394 4.138 0 1 JIAF COc1ccccc1CN(C)C(=O)c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O 653663539 PUPFOOFVPKXKKS-KRWDZBQOSA-N 460.530 4.360 0 1 JIAF O=C(O)COc1ccc([C@H]2NC3(CC3)Cc3ccc(Br)cc32)cc1Br 961325142 POUYQCHWQGKQOG-GOSISDBHSA-N 467.157 4.443 0 1 JIAF COc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(CCSC(=N)N2)c2cc(O)cc(F)c2O3)nc1 1772593873 ORIRAOZBBWMJBK-QHCPKHFHSA-N 466.494 4.198 0 1 JIAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)c(C(F)(F)F)n1 1772608021 YWQFHZBZUMHWQV-OAQYLSRUSA-N 499.468 4.353 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CC=C(c4nc(-c5ccccc5)cs4)CC3)n2)c1 1772634331 PJNSNQVSYOFMQI-UHFFFAOYSA-N 469.574 4.392 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccc(OC)cc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1857616193 SDPPTODDMGKLES-MZKRTTBSSA-N 456.435 4.004 0 1 JIAF COC(=O)c1cc2c(NC(=O)CCc3ccccc3)cccc2n(Cc2ccc(OC)cc2)c1=O 1857638530 DIHNCWOBXIQBIX-UHFFFAOYSA-N 470.525 4.416 0 1 JIAF CCNC(=O)N1CCc2c(Br)c3c(c(OC)c2[C@@H]1Cc1ccc(OC)cc1)OCO3 1857640081 SLRITLKFEDMUAM-INIZCTEOSA-N 477.355 4.066 0 1 JIAF COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1CC[C@@H](C)COC(C)=O 2356577643 LCCFCQCLZJVEJV-CYBMUJFWSA-N 472.490 4.029 0 1 JIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@@H](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCCO)C2 2356853344 RFWGAXDHTKPMCK-JZRRMPSYSA-N 457.703 4.499 0 1 JIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4295981 URDCRUHPLLSNRI-OUOWLKGYSA-N 452.913 4.291 0 1 JIAF COC(=O)[C@@H](NC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 5542227 CAFYNMFOENUKGP-RHLLTPQKSA-N 473.610 4.439 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]12C 8681364 UWNQSONNONTGTF-JAGPWACVSA-N 486.605 4.336 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@@H]1[C@H](C(C)=O)[C@@H](C(C)=O)[C@H]1c1c(OC)ccc2ccc(=O)oc12 13378363 WZTQDHIHDRTWFQ-PWGHIRGTSA-N 488.492 4.208 0 1 JIAF endogenous,in-man CC(C)(O)c1ccc([C@@H](Cc2ccc[n+]([O-])c2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1 13521159 MUJXHYBPLVXRLY-FQEVSTJZSA-N 456.489 4.460 0 1 JIAF CC(C)C[C@H](C(=O)N[C@@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957888 CPLBEQAZPRICIH-YOMAFEOISA-N 472.589 4.496 0 1 JIAF biogenic CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1c[nH]c2ccccc12 20154545 XKZBYYWUXMDVKS-WUFINQPMSA-N 478.596 4.423 0 1 JIAF CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)cc2)cc1 26952794 BPAYNJQOTISAGH-VOGWLNIHSA-N 465.594 4.334 0 1 JIAF CCOc1ccccc1-n1c(CC2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O 36382838 STWNJTXRYGHYPL-UHFFFAOYSA-N 457.530 4.472 0 1 JIAF COc1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1 43017720 OFVKLKLWTXDJOP-NRFANRHFSA-N 451.592 4.076 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)OCC(C)(C)N(C)C)co2)cc1 82088036 DKYIBPHBPQJKKI-GOSISDBHSA-N 459.587 4.302 0 1 JIAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2CCc2ccccc2F)cc1C 82191799 MUOHGTZNKDWDBI-UHFFFAOYSA-N 473.552 4.384 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C2CCCCC2)N(C(=O)c2cnccn2)C1 82198905 PFFKWIWNOVZKHU-JVNMPXIPSA-N 456.631 4.132 0 1 JIAF O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@@H]2CCCC[C@H]2N3)c1 82205808 WVSSVGDZGVRUCP-DNQXCXABSA-N 496.567 4.431 0 1 JIAF COc1ccc(C(=O)Nc2ccc(OCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1 96258668 NFLXEOXSZWSZGF-UHFFFAOYSA-N 484.560 4.484 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)N2CCc3c(c(-c4ccccc4)nn3C(=O)c3ccccc3)C2)cc1 96285319 JZJDVZSGSXHDLG-UHFFFAOYSA-N 485.565 4.188 0 1 JIAF CN(C)CCN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NS(=O)(=O)c1ccccc1 96928352 WWTNXQUNABXPCH-UHFFFAOYSA-N 455.628 4.409 0 1 JIAF Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@@](O)(C(F)(F)F)CC4)CC3)nc2cc1Cl 101660401 MTNLAQXQPWCBAR-OYOVHJISSA-N 459.896 4.358 0 1 JIAF C[C@H]([C@H](O)CC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118924888 NKHARVSPBOBBTD-WUFWDKOHSA-N 450.660 4.475 0 1 JIAF CN(C)C12C[C@H](OC(=O)CN3CCC(O)CC3)C([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 169371202 PZDNXCCXVDVOLA-MSQZBIEKSA-N 462.634 4.037 0 1 JIAF COc1ccc(/C=C/C(=O)N2CCc3ncsc3[C@@H]2c2cc(Cl)ccc2OCC(=O)O)cc1 206782561 JBYVHBQFUAHEIE-YNYHDPJCSA-N 484.961 4.456 0 1 JIAF COc1ccc2c(c1)NC1(C[C@@H]3CN(C(=O)c4ccc(OC)c(N(C)C)c4)C[C@H]3C1)c1cccn1-2 299819821 BWWRBCAHWUDPJX-WOJBJXKFSA-N 472.589 4.364 0 1 JIAF Cc1ccc(-c2nnc(SC[C@@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)[nH]2)cc1 299855245 AUIHZWNTAGMQNU-FQEVSTJZSA-N 461.378 4.359 0 1 JIAF COC(=O)c1ccc(Oc2ccc3nc(Cc4ccccc4NS(C)(=O)=O)[nH]c3c2)cc1 586949078 POPBJBYBHQOXLY-UHFFFAOYSA-N 451.504 4.104 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)nc2cc1OC 587032447 SWJZTPVWEFSCHP-OUZNOSRWSA-N 458.565 4.485 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)c1 587048243 HJALLZMZQKDENU-KHPPLWFESA-N 470.913 4.402 0 1 JIAF O=C1C[C@@H](c2nc3c(Br)cnc(Br)c3[nH]2)CN1Cc1ccc(F)cc1F 587148068 FLPCZOCASMELNG-SECBINFHSA-N 486.114 4.277 0 1 JIAF CCOC(=O)CC[C@H](C(=O)OCC)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350651 SAEGUPOWCVYFIR-WPWBMXPQSA-N 458.482 4.172 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CCCOC)c2ccc(Br)cc21 587456644 AAGBDMYMSVBSDC-QHCPKHFHSA-N 474.351 4.351 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(O)c(OC)c2)Oc2cc(O)cc(O)c21 587477321 FMWTYQBSLYACOC-SQHAQQRYSA-N 492.480 4.034 0 1 JIAF CC1(C)C(=O)Nc2ccc([C@@]3(CCC(=O)O)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc21 587597422 UJSNXKQEHBLSIQ-AJTFRIOCSA-N 473.481 4.344 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3c(cc2Br)NC(=O)CO3)N1 587680934 PEAIKJGZLFOCCG-AYLIAGHASA-N 484.163 4.479 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587686039 SGGFOWRIFBSVIR-BVMUSBJWSA-N 486.227 4.420 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)Oc3ccc(Br)cc32)N1 587688466 XIFNUYQIYAUOSS-AYLIAGHASA-N 483.131 4.489 0 1 JIAF CCn1ncc([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587706489 QKUTZGHXBYYHGQ-MGNBDDOMSA-N 462.285 4.412 0 1 JIAF O=S(=O)(c1ccc2nc(/C=C/c3ccc(OCc4ccccc4)cc3)[nH]c2c1)N1CCOCC1 587783955 JUZDHYFPFLOVNB-MDWZMJQESA-N 475.570 4.333 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1c3ccnc-3[nH]c(I)c1F)N(C)[C@@H](C)C2 962631219 JKZFZHIERPIRAV-YPMLDQLKSA-N 481.309 4.241 0 1 JIAF O=C(c1ccc(Cl)cc1)N1CCC2(CC1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962664642 KAQHTQUTGYUNSN-AREMUKBSSA-N 463.965 4.118 0 1 JIAF COC[C@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963062734 GVRVNVARDBRRQE-BERHBOFZSA-N 480.561 4.055 0 1 JIAF COc1cc2c(cc1OC)[C@@](C)(c1cccc(OC)c1OC)N(C(=O)c1ccccc1N)CC2 963133385 BSXSFBNHHKZEKE-HHHXNRCGSA-N 462.546 4.265 0 1 JIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc2NC(=N)C1 1772589677 IZLGWOHOKUYZER-UHFFFAOYSA-N 482.606 4.167 0 1 JIAF O=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cccs1 1772604695 AAPDZZXIMBLULR-UHFFFAOYSA-N 478.456 4.036 0 1 JIAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1noc2ccccc12 1772616582 XVNPZKZWKKDVFO-OAHLLOKOSA-N 458.547 4.107 0 1 JIAF COc1cc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)cc(=O)c2c(O)c1OC 1857573258 YWMOJXZBCGKNKF-UHFFFAOYSA-N 461.426 4.164 0 1 JIAF O=C([C@H]1Cc2ccccc2N1)N1CCN(c2nccc(Oc3cc(Cl)cc(Cl)c3)n2)CC1 1857629745 XEWDAQSAVLYVAG-HXUWFJFHSA-N 470.360 4.261 0 1 JIAF O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2ccccc2Cl)CC1 1857761213 NWCKCFQKRUTVDO-UHFFFAOYSA-N 466.858 4.005 0 1 JIAF NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(CN5CCCC5)cc4)cnc23)c2ccccc12 1857766324 XWGDXVQVFWLJTN-UHFFFAOYSA-N 483.597 4.460 0 1 JIAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356310842 PVKIZLGKCTXJGD-IJYLCSFZSA-N 470.654 4.068 0 1 JIAF CC=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O[C@]2(C)CC[C@@H]3[C@H]([C@@H]4[C@H](C)CC[C@H]42)C3(C)C)O[C@@H](C)[C@H]1O 2356536739 AOLXWOJZYPAABO-LKMOBYAUSA-N 492.653 4.405 0 1 JIAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@H](N)[C@H]2O)CC=C1C 2356585991 IIEQWBLYNQNMHG-DQKYWTEGSA-N 473.654 4.398 0 1 JIAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=COC(=O)O[C@]23C(=O)N[C@H](Cc2ccc(O)cc2)[C@@H]3[C@H]1C 2356721019 QOOQHQWQVSYXFV-QUWDFFNASA-N 479.573 4.468 0 1 JIAF COC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@]12c1ccc(OC)cc1 8019511 VDWGQTJVRLIABS-RHQYCBDASA-N 474.509 4.386 0 1 JIAF CS(=O)(=O)NC(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21 13609934 KSWXNZWMEVSGQP-UHFFFAOYSA-N 454.548 4.130 0 1 JIAF O=C(c1ccc(F)cc1)C1CCN(CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 13823466 YGCLJBSIKQLHLJ-UHFFFAOYSA-N 452.551 4.473 0 1 JIAF O=C(O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N23)cc1 15955826 FOODUAFQDHAUBZ-GGAORHGYSA-N 481.464 4.047 0 1 JIAF biogenic O=S(=O)(c1ccc2ncsc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 36382075 IZVXXWLAUUFJFX-UHFFFAOYSA-N 493.639 4.479 0 1 JIAF COc1ccc(-c2cc(C(=O)N[C@@H](CC3CCCCC3)C(=O)NCCN3CCCC3)ccc2O)cc1 45193747 QNARLBYVRFFRHW-SANMLTNESA-N 493.648 4.349 0 1 JIAF Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1F 72114153 VOARYSGSCSJFJB-IBGZPJMESA-N 464.493 4.290 0 1 JIAF COCCn1cccc1[C@](OC)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84605095 GBXFIRKYLMIFBA-JOCHJYFZSA-N 482.524 4.412 0 1 JIAF CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC4CC4)n3)cc2)CC1 84619388 BKXXTRBEIQTIRE-UHFFFAOYSA-N 492.027 4.257 0 1 JIAF CCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F 95586957 OWWLZJWIUYRUGC-UHFFFAOYSA-N 493.560 4.370 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)NC[C@H]1C 95686824 GLSDMRJECUHNNS-VVBPWWLESA-N 474.989 4.078 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCC1)[C@@H](C)CO2 95686908 CQITZGJAEAORKT-ZYLNGJIFSA-N 488.673 4.214 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95689330 KXFHRBKAIONQAO-IPVFLDMMSA-N 496.652 4.224 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95873366 PAYVNEJBARTKTP-KWXIBIRDSA-N 498.595 4.245 0 1 JIAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)cc1 95874018 CQKYAAARFUOYLE-PKZQBKLLSA-N 470.613 4.356 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(CCC(F)(F)F)CCCCN4[C@H]3CO)cc2)cc1 95875388 ZMAZWNHIUCVENS-DSITVLBTSA-N 489.582 4.232 0 1 JIAF Cc1ccc(C(=O)Oc2cccc([C@@H]3C4=C(O)c5ccccc5C4=Nc4c3c(=O)[nH]c(=O)n4C)c2)cc1 103873005 BSPHFARCQANZQW-OAQYLSRUSA-N 491.503 4.150 0 1 JIAF CCOC(=O)c1nc2ccccc2n([C@H]2C[C@H]3COC[C@@H](C2)N3C2CCCCCCC2)c1=O 114709932 HGCGTANRXUPPBH-MZADTFQBSA-N 453.583 4.090 0 1 JIAF Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N[C@H]3CC[C@@](C)(O)CC3)n2n1 118911074 FOHXAFIDDJBWDT-UYPAYLBCSA-N 493.562 4.441 0 1 JIAF C[C@@H](Cc1ccccc1)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1 148787633 JMHMEEBPWHFLBX-KRPHMAJBSA-N 463.546 4.411 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1OCCCO 169696650 DSNFZYHIBCAQJG-VXKWHMMOSA-N 478.570 4.070 0 1 JIAF O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3ccc(OP(=O)(O)O)cc3)nc2n1 169704092 XXFXTHMBZIFDFH-UHFFFAOYSA-N 493.460 4.308 0 1 JIAF COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(=O)O)nc3)cc2)c1 204949528 AHFLJDMBGMOHGL-QFIPXVFZSA-N 460.490 4.090 0 1 JIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1OC 299879559 KVZOUGYTRZRFAH-QKYXUNIQSA-N 481.774 4.090 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C)cc(Br)c2[nH]1 586937126 PHNKUGMDAXTRQB-HNNXBMFYSA-N 454.415 4.407 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc4c(cc3[nH]2)OCO4)cc1 586949766 YRKYUXYLZADIES-UHFFFAOYSA-N 497.529 4.175 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587110106 NJNUALIGVSWVNT-UHFFFAOYSA-N 451.392 4.442 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C1=C(c3ccc(Br)cc3)N3CCN=C3S1)O2 587412872 DIXFULNFQDWQEN-QGZVFWFLSA-N 456.365 4.461 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1c(F)cccc1N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587424556 PEXRRJRJDVBHJN-XDHUDOTRSA-N 468.525 4.380 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(C(=O)O)=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587735489 URBCWOCSXPWMGH-VERVWZFWSA-N 477.305 4.433 0 1 JIAF CCN(CC)C1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2ccccc2)CC1 653720291 WNTXFIAVLIPXLI-SANMLTNESA-N 486.616 4.277 0 1 JIAF Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1OC1CCN(C(=O)c2cccnc2)CC1 653830168 UKVSHNYMRWYJKA-UHFFFAOYSA-N 459.502 4.055 0 1 JIAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922201 IRPSJYCVTCBNFS-HOFKKMOUSA-N 491.544 4.211 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccc(Cl)cc1)(c1ccccc1CN1CCOCC1)NCC2 962924210 NZTGPFIZXYPNPC-LJAQVGFWSA-N 490.047 4.312 0 1 JIAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@](C(=O)O)(c2ccc(O)cc2)N1C(=O)c1ccc(Cl)cc1 963007781 JXABMQHKEFIKNG-QFQXNSOFSA-N 490.899 4.007 0 1 JIAF CCOC(=O)c1cn(C[C@@]2(c3ccccc3)c3c(F)cccc3C[C@@H]3CCCN32)c(C(=O)OCC)n1 963110650 QTEDCQKLCXWLEU-RBTNQOKQSA-N 491.563 4.340 0 1 JIAF CCOC(=O)C[C@@]1(c2c[nH]c3ccccc23)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963138505 HYAZMRGSQSUIQN-MHECFPHRSA-N 485.562 4.068 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1c[nH]nc1-c1ccccc1)N(C(=O)c1ccccc1N)CC2 963139908 LVQLNADHEOTAFD-AREMUKBSSA-N 454.530 4.464 0 1 JIAF CCOC(=O)C[C@]1(c2cccc(OC)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179072 PFPFWNUQLFDTNI-WIYYLYMNSA-N 471.859 4.163 0 1 JIAF COc1cc(OC)cc([C@@]2(c3cccc(OC(C)=O)c3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1 963613258 UTUIRNPKVXLJCK-YMGMXPECSA-N 477.557 4.472 0 1 JIAF CCN(CC)Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccc(F)cc3)cc2)cc1 1857580535 BFDUJJGYPDGUQH-UHFFFAOYSA-N 483.609 4.076 0 1 JIAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)cn(C2CCCCC2)c1=O 1857600704 IFONIDKJTMUDHA-NLXTURDTSA-N 479.556 4.154 0 1 JIAF CC(F)(F)c1cncc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)n1 1857649732 IXEKFWPZLJDVJT-UHFFFAOYSA-N 489.468 4.264 0 1 JIAF CC1=C[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@H](C(C)C)C[C@@H]1CC(=O)NCc1cccnc1 2356309538 QIOFGSRCMYVPPZ-OYRHQHFDSA-N 469.651 4.229 0 1 JIAF CCOC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=C[C@H](C)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]21 2356409095 YPDQYNBXUIFKKK-JKGAOBPHSA-N 450.616 4.194 0 1 JIAF CO[C@]12C(=O)N(C)C(=O)[C@]1(OC)c1c([nH]c3cc(Cl)ccc13)-c1[nH]c3cc(Cl)ccc3c12 2356587208 BWXHBPKKPBUIRE-DHIUTWEWSA-N 470.312 4.319 0 1 JIAF CCOC(=O)[C@@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)c1nnnn1Cc1ccccc1 205858547 UQFMLMVPBLSENW-NRFANRHFSA-N 480.569 4.402 0 3 JIAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4045196 HFGNMKODPQHPRX-UYILYCRRSA-N 461.965 4.160 0 1 JIAF COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)n(C)n1 8635305 FWQNKMVPHSLMSP-DWLFOUALSA-N 452.599 4.332 0 1 JIAF biogenic CCCCc1nc2ccn(CC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13736752 YQXLJCKCRTVBBJ-UHFFFAOYSA-N 453.550 4.456 0 1 JIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncc(NC(C)=O)cc1C(=O)O 13832840 KTKNZEQSZZBEJN-UHFFFAOYSA-N 471.521 4.002 0 1 JIAF CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3ccccc3)c2=O)cc1 25417497 ZARBWNSSYICMAA-QUCCMNQESA-N 485.544 4.346 0 1 JIAF biogenic CN(C)c1nccc2ccc(/C=C\C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12 26170733 KAJZXPWTUKQFMP-ZSOIEALJSA-N 472.570 4.267 0 1 JIAF CCOC(=O)C[C@H]1C[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C 27986032 DNCXGWCKTFMSJI-QZTJIDSGSA-N 465.554 4.184 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@H](c2ccc(Cl)c(Cl)c2)O1 28974684 XWMJDQFMUFFEOM-ONSXPEOJSA-N 458.242 4.061 0 1 JIAF O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN([C@H]1C[C@H]3CC[C@@H]1C3)C2=O)c1ccccc1 29410721 OLCMBTIIEDTKEY-VNZMSGEBSA-N 478.552 4.190 0 1 JIAF CCNC(C)(C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(O)nsc4n(C4CC4)c3c2OC)C1 34946457 XWJFTLWBIBTSRI-GFCCVEGCSA-N 460.575 4.014 0 1 JIAF O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2cccc(Br)c2)c1 36127027 IJDZLNQGKXRXSO-UHFFFAOYSA-N 480.112 4.092 0 1 JIAF Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)[C@@H](C)O 40836067 UESKWVOBZARMRA-XCLFUZPHSA-N 455.898 4.009 0 1 JIAF Cc1cc(C)cc(Oc2c(CN3CCSCC3)c(C)[nH]c(=O)c2I)c1 45245977 KMTZMUSKVDWBJT-UHFFFAOYSA-N 470.376 4.246 0 1 JIAF CC(C)N1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1 49068600 MSZQXZHKOCCDER-UHFFFAOYSA-N 470.517 4.064 0 1 JIAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NS(C)(=O)=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12 49881621 CKKWHHWNHZSSPN-LIWLXMMZSA-N 498.620 4.433 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3ccccc3F)cs2)CC1 82197841 DWASOCIMCMEFDV-SFHVURJKSA-N 480.631 4.220 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95702145 YXVUURBIIVURJU-LJKQEARRSA-N 495.570 4.379 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)[C@@H]4CCOC4)c(OC)nn23)c(OC)c1 96172530 HKDSRZVMFVWZGW-QGZVFWFLSA-N 473.595 4.240 0 1 JIAF CC(=O)N1[C@@H]2CC[C@@H]1CC(CN1CCC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC1)C2 101157259 UUIZLNSNFOSYKR-NHCUHLMSSA-N 470.511 4.220 0 1 JIAF OCCN1[C@@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299359 OTXSLTBIOFQJDD-WOJBJXKFSA-N 465.561 4.037 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104632801 CKHJJTBCXOHINQ-IABDNILHSA-N 468.638 4.334 0 1 JIAF CN1C[C@H]2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)C[C@H]2C1 114710513 YKWXVOJGNRDAPL-SZPZYZBQSA-N 463.670 4.144 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@@H]1CCC[C@@H]2[C@@H](c2cccc(F)c2)N[C@@H]1c1cccc(F)c1 169296638 XHHHRPPGOTYWLB-SSGKUCQKSA-N 484.572 4.465 0 1 JIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(COC(C)C)c2)c1 169707367 LAKUNZSHMDGQAJ-QFIPXVFZSA-N 460.578 4.491 0 1 JIAF Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H](c4ccccc4)[C@H](C3)[C@@H]2C1=O 195330220 HLOGVJRVWAHNFV-HHBNWUIDSA-N 467.363 4.121 0 1 JIAF C[S@@](=O)(CCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC(=O)C(F)(F)F 204938365 PTLVFZKBZYNACH-MGBGTMOVSA-N 480.468 4.488 0 1 JIAF C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@H](C)[C@H](C)C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 253686764 ZYDRORLSVFUCAK-NPBIHWROSA-N 477.642 4.491 0 1 JIAF O=C(O)Cn1c(=O)c(Sc2ccc(Br)cc2)nc2ccc(Br)cc21 299863362 LAYOCOXABWIVFN-UHFFFAOYSA-N 470.142 4.157 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)Cc2ccccc2OC)C1 299879518 KUPUKYZPDIXENP-FZVPRWPTSA-N 470.654 4.451 0 1 JIAF CN(CCCNC(=O)c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC(C)(C)O2)c1ccccc1 299884247 SSLZTQROFYJQGD-VWNXMTODSA-N 451.611 4.314 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C(=O)O)c(F)cc3[nH]2)C[C@@H](C)O1 586967820 GQHRZSJTMXVQEE-BETUJISGSA-N 467.526 4.249 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1 586999061 UFKZYWBICJKORR-VMPITWQZSA-N 478.368 4.255 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1 587114685 XHXUJTNPDRQYOJ-NRFANRHFSA-N 482.528 4.060 0 1 JIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1 587229027 YUOZSZNUJPSQOE-UHFFFAOYSA-N 453.243 4.102 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587407841 CMRBXXMGMSQSCQ-XMMPIXPASA-N 452.532 4.267 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)[C@@H](CC)[C@H]1C(=O)OC)CC2=O 587479499 UEKCJKDADDNUPD-APJQNUAFSA-N 461.555 4.257 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o1)CC2=O 587491754 NDMIHWRNDNVIJO-VWLOTQADSA-N 497.569 4.332 0 1 JIAF CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@H]3CC[C@@]21C 587561870 VULVTVLWWIPZQF-UHWYUNDRSA-N 489.572 4.285 0 1 JIAF O=C1CCN(c2nc(Cl)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)s2)CC1 587613071 NESZUWOBFBSRHH-QFBILLFUSA-N 456.907 4.374 0 1 JIAF O=C(O)[C@H]1CCCN(c2cc(C(F)(F)F)nc3c(I)cccc23)C1 957661850 QUWQFGFEMIPODV-VIFPVBQESA-N 450.198 4.159 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cnn(-c3ccccc3)c2C)NC2(CC2)Cc2ccc(Br)cc21 961749139 LUEXPBBRWIZHAG-VWLOTQADSA-N 494.389 4.263 0 1 JIAF COc1ccc([C@]2(c3cccc(C)n3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962674474 VMZQQLCGDBHMKL-VSGBNLITSA-N 453.542 4.337 0 1 JIAF CCOC(=O)CCC[C@]1(c2ccccc2OC)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707673 XYBWTWPHXPUWPS-WMZHIEFXSA-N 483.458 4.429 0 1 JIAF COc1ccc([C@H]2Oc3ccc(C)cc3C(=O)[C@]23NCCc2c3c(C(C)C)nn2C)c(OC)c1 962916451 JXXSDNCRHQWPLB-SXOMAYOGSA-N 461.562 4.227 0 1 JIAF COCOc1ccccc1[C@]1(c2ccccn2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962918237 HUQISMUQABPNJG-SVEHJYQDSA-N 498.535 4.453 0 1 JIAF CC1=C([C@@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)[C@H](C)n2ncnc2N1C 963916164 SFNZXUQTHIKUEL-BNJIMDBKSA-N 481.597 4.423 0 1 JIAF CCOC(=O)c1nnn([C@@H]2O[C@H](COC(C)C)[C@@H](OC(C)C)[C@H]2OC(C)C)c1-c1cccs1 1772578595 YPFHKMGDHTWKOB-XUFNMVPLSA-N 481.615 4.093 0 1 JIAF NS(=O)(=O)c1ccc(CCNc2nc(-c3cncnc3)nc3cccc(-c4ccccc4)c23)cc1 1772603982 QLRUSLUPJUNHAG-UHFFFAOYSA-N 482.569 4.056 0 1 JIAF Cc1c(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3Cl)CC2)c(C(F)(F)F)nn1C 1772644953 NNKLXAPKUATLRT-UHFFFAOYSA-N 472.316 4.286 0 1 JIAF COc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc1 1772646832 KXRXPXBMBLHKEQ-UHFFFAOYSA-N 464.529 4.118 0 1 JIAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3O)nc2N1C1CCCC1 1857590942 JYYQJHRWOKIHGC-HXUWFJFHSA-N 478.597 4.102 0 1 JIAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)C(F)(F)F)c1 1857595850 DTZRKUZWZUCVAL-KOUNCHBCSA-N 465.560 4.467 0 1 JIAF O=S(=O)(NC[C@@]1(O)C[C@H](c2ccccc2)Oc2ccccc21)c1ccc(Br)s1 1857610003 VGZXNMBPQCGJLJ-XLIONFOSSA-N 480.405 4.201 0 1 JIAF COc1ccccc1/C=C(/C(=O)N1CCN(c2ncccn2)CC1)c1cccc(C(F)(F)F)c1 1857760788 NCSGZKMIYWLDEU-HEHNFIMWSA-N 468.479 4.393 0 1 JIAF CC(=O)OCC=C(CC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)C(=O)[C@@H](C)[C@@]2(C)CC[C@H]1C)COC(C)=O 2356429171 MTWFPXOBKQPJJZ-BUZFJJIQSA-N 464.599 4.419 0 1 JIAF CC(=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]12C)CO 2356602792 LYMCCADDHDZEQJ-UKZZDSIPSA-N 492.741 4.444 0 1 JIAF COc1c(C)c(OC[C@@H]2[C@](C)(O)CC[C@@H]3C(C)(C)CCC[C@]32C)c(C=O)c2c1C(=O)O[C@@H]2O 2356831559 JQJFBXCDIYEGAU-VGKOXRCXSA-N 460.567 4.350 0 1 JIAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 760163 FIRJVFWGVVSBLK-IFMALSPDSA-N 451.567 4.039 0 1 JIAF CN(CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)Cc1ccccc1 3045038 UIRGMDHBGHCNGR-UHFFFAOYSA-N 453.468 4.277 0 1 JIAF CN(c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1)C1CCCCC1 3955244 HAHFTLIWOIKLMP-UHFFFAOYSA-N 463.582 4.336 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCCN2CCCC2)cc1 4080588 LHQKHWBXFCNOLT-UPVQGACJSA-N 472.992 4.239 0 1 JIAF CC[C@H]1O[C@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@](C)(CC)[C@H](OC(C)=O)C3=C3OC(=O)C=C1[C@@H]32 5923038 VYYRJRLCQZXBHV-QDIPMFLESA-N 458.551 4.228 0 1 JIAF COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c(C)c(C)sc32)c1 8592124 PMENWWORBFUGCH-UHFFFAOYSA-N 499.976 4.140 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc(Cl)c(Cl)c3)=NO2)cc1 13489912 YQMQKGYRLKCMJK-FQEVSTJZSA-N 490.368 4.440 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 27202106 MHRVZFBLJKKOKP-IGRXUWDDSA-N 468.562 4.092 0 1 JIAF N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1 27439835 ZXPCUEQZOSZFTK-UHFFFAOYSA-N 498.219 4.408 0 1 JIAF O=C(N[C@H]1c2ccccc2C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28826176 BIRZVWSGQWZUDD-YKSBVNFPSA-N 489.984 4.378 0 1 JIAF Cc1nc2ccccn2c(=O)c1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 36286972 CYNVKODZVQUAQS-UHFFFAOYSA-N 474.555 4.231 0 1 JIAF CC(C)[C@@H](CC[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@@H]3O)[C@@H](C)O 42877613 LRBORSRGSBLHKA-IHVQQIDKSA-N 478.714 4.196 0 1 JIAF COc1ccc2c(CCNc3nc(SC)ncc3C(=O)NCCc3ccc(F)cc3)c[nH]c2c1 45167421 WXANIVXDFSBHDJ-UHFFFAOYSA-N 479.581 4.455 0 1 JIAF COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CCCCC2)cc1 45369706 PAJUHBYYUOFCMD-UHFFFAOYSA-N 485.694 4.479 0 1 JIAF O=C(Nc1ccc(C(=O)NCCN2CCOCC2)cc1)Nc1ccc(C2CCCCC2)cc1 49068312 AIBFKGJQNVIDQO-UHFFFAOYSA-N 450.583 4.440 0 1 JIAF CC(C)[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)N1CCC[C@H]1C(=O)N1CCCCC1 49783854 WUNYNTXSIZNFGV-DQEYMECFSA-N 477.605 4.237 0 1 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCCCCCc2ccccc2)C[C@H]3[C@H]1C5 58507499 AMDHKNZJPUJWMI-UHTUKGRDSA-N 477.645 4.204 0 1 JIAF CN(C)C12C[C@H](OC(=O)CN3CCC(O)CC3)C([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 58538609 PZDNXCCXVDVOLA-CIVVDIMJSA-N 462.634 4.037 0 1 JIAF CCN(CC)CCC(=O)Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12 66112126 SVLXZUBLXJBMKV-UHFFFAOYSA-N 450.564 4.219 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)NCc2cccc(OC)c2OC)C(C)C)cs1 82070059 SENAZORTSVVWRJ-JOCHJYFZSA-N 497.617 4.297 0 1 JIAF CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95678726 RFSXMDVZFWHRJB-HCUOBIAZSA-N 495.664 4.397 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@H]21 95878041 SEAGFEYHSCHACE-IEXUWNMDSA-N 456.514 4.170 0 1 JIAF COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1 100108564 IVAIQDPURPPSLV-XNSYCPOSSA-N 470.573 4.036 0 1 JIAF CCNC(=O)c1ccc(-n2nc(C(=O)NCC)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1 103274025 IDIULWCRYVQAEN-UHFFFAOYSA-N 466.541 4.270 0 1 JIAF O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccnc1 114979866 OYIDADXRZPYNCD-RUZDIDTESA-N 498.048 4.401 0 1 JIAF Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(N5CCOCC5)cc4)cc23)c1 116963152 YSQVIQVAUOYCCV-UHFFFAOYSA-N 456.546 4.281 0 1 JIAF CCC(C)(C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)nn3)nc21 117684600 UJLRCOLCMNEBIT-UHFFFAOYSA-N 459.602 4.189 0 1 JIAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(O)cc4Cl)ncnc3cc2OC)CC1 139452251 LOXGKALGKFERMN-UHFFFAOYSA-N 454.914 4.297 0 1 JIAF CCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@H]1c1ccccc1 198609492 WUVJMDPTQLSJTN-SDHOMARFSA-N 476.577 4.091 0 1 JIAF CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1 204961577 DLIGFMNIKZQGEJ-UHFFFAOYSA-N 494.539 4.031 0 1 JIAF CCNC(=O)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CC[C@@H](F)C5)cc4CC[C@H]3[C@H]12 205836815 QPXNOVAXJZTMPX-JTRYTIJMSA-N 470.629 4.287 0 1 JIAF COc1cc(CO)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(C(=O)O)nc1 218495812 NBJYWYJDLWFCJP-UHFFFAOYSA-N 462.380 4.344 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC[C@@H](c4ccc(Cl)c(Cl)c4)O2)C3=O)cn1 221523845 IVFUNHAHKPLXTI-KKSFZXQISA-N 473.360 4.025 0 1 JIAF COc1cc(/C=C/C(=O)NC[C@@H](O)CNc2c3c(nc4cc(Cl)ccc24)CCCC3)ccc1O 299867015 PRAUMCUHZYERBF-JGZYNSJSSA-N 481.980 4.084 0 1 JIAF O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 474606082 HFQUPGBANBTKLO-RUZDIDTESA-N 486.538 4.001 0 1 JIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(Br)ncc3[nH]2)CC1 586954211 CXQPXDKRLFVTGA-UHFFFAOYSA-N 471.380 4.442 0 1 JIAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(Sc5ccccc5)ccc4[nH]3)cc2)CC1 586956925 KKUUPXOMARRYET-UHFFFAOYSA-N 492.626 4.234 0 1 JIAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2c(I)cnc(Cl)c2[nH]1 587117923 YCPWQPIUITZEEB-UHFFFAOYSA-N 462.000 4.289 0 1 JIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(S(C)(=O)=O)cc4[nH]3)cc2)cc1F 587147199 FURKBPSYUZFQHQ-UHFFFAOYSA-N 451.523 4.113 0 1 JIAF COc1cc(Cl)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587696071 KRORSINYZPFQKX-NIVTXAMTSA-N 458.711 4.337 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(I)s2)N1 587735300 VOQULURGXKTRAW-QTTZVWFDSA-N 453.118 4.273 0 1 JIAF CC(=O)N(C)c1cccc([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587739462 HBXWXHNKSWOKQI-GPZWBLEASA-N 460.391 4.424 0 1 JIAF COc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587790596 IQEZTEBSFCIHST-IPQOISQHSA-N 459.315 4.449 0 1 JIAF COc1cccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587791981 NQYSYBSKVQPIPY-VERVWZFWSA-N 459.315 4.449 0 1 JIAF CC(C)(C)OC(=O)NCC1([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)CCCC1 962675501 XBPZHRJOXMZOQB-FQRUVTKNSA-N 453.583 4.460 0 1 JIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC)c(OCC(=O)NCC(F)(F)F)c2)N1 962946847 LZUQUHYTBXSOOO-IVZQSRNASA-N 461.484 4.248 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2ccccn2)(c2ccccc2Br)N1 963234686 VFMOUYSMEAHYPM-URXFXBBRSA-N 460.331 4.283 0 1 JIAF COc1ncccc1C(=O)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 1772641257 HYZQLGRUYQXBKY-UHFFFAOYSA-N 450.583 4.003 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)[C@@H](C)N(C(=O)C(F)F)CC2 1772651460 QCTSOHZKORNTDB-CQSZACIVSA-N 495.521 4.334 0 1 JIAF NC(=O)c1ccccc1-c1ccccc1C(=O)NCCCCCCCn1cc(-c2cccnc2)nn1 1857561724 TTWZWSLHJGJICI-UHFFFAOYSA-N 482.588 4.487 0 1 JIAF CCc1cc(NC(=O)c2ccc3c(c2)C[C@H](N(C)c2cncnc2)C3)cc(-n2cnc(C)c2)c1 1857593959 SBGAHKXLTGCPRN-XMMPIXPASA-N 452.562 4.389 0 1 JIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)[C@@H](O)CC(C)C 1857767186 QMBNMRCZBHPSJT-IBGZPJMESA-N 476.936 4.077 0 1 JIAF Cc1ccc(/C=C2/Sc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3NC2=O)cc1 32975909 UDSNFGLUSKDPJU-XQNSMLJCSA-N 456.571 4.438 0 3 JIAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61904357 BYYATCPCKWJOBT-AREMUKBSSA-N 497.016 4.358 0 3 JIAF CC[C@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1cc(OC)c(OC)cc1Br 775129 AQZFZDUDXDWVGD-LBPRGKRZSA-N 493.329 4.428 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4204575 DFADNIBZNJGECG-KTIWRFAQSA-N 471.557 4.115 0 1 JIAF C[C@H]1CCCC[C@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 9559566 PXTNUEHRLPUKRF-SLTXQBBLSA-N 477.490 4.290 0 1 JIAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(CCCn2oc(=O)[nH]c2=O)c1 13558131 HGDRIAOJVIQMQT-UHFFFAOYSA-N 475.423 4.324 0 1 JIAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2ccc(-c3cccnc3)cc21 13737536 GSUNTIMAZVIJEX-URXFXBBRSA-N 457.559 4.215 0 1 JIAF COc1cc([C@@H]2Oc3c(OC)cc(/C=C/c4cc(O)cc(O)c4)cc3[C@H]2CO)cc(OC)c1O 15262355 XIVHUWNGPWFGLM-CSHKHBCYSA-N 466.486 4.209 0 1 JIAF COCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O 16032920 HBHJWRBEHWGLCB-RSXGOPAZSA-N 494.551 4.027 0 1 JIAF biogenic CCCc1c(OC[C@H](O)COc2ccc(/C=C3\CC(=O)NC3=O)cc2)ccc(Cl)c1Cl 27202682 CJBHDOIUHRZORV-AAGJOFLKSA-N 464.345 4.195 0 1 JIAF CC(C)c1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2N)cc1 27411641 PSDVGTMXSQDHMJ-RXVVDRJESA-N 467.516 4.367 0 1 JIAF CC[C@@H](c1nn2cc(Cl)cc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 36184699 HLMSMLBYLICYCM-QHCPKHFHSA-N 492.023 4.448 0 1 JIAF COc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)c(OC2CCCC2)c1 40895674 BREKBMJMHIHTJD-QFIPXVFZSA-N 462.550 4.040 0 1 JIAF COc1ccc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC 45287723 XVYISGJLURJDNX-HXUWFJFHSA-N 485.584 4.383 0 1 JIAF in-vivo CC(C)Cc1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1 49808278 IIGHLCWXWNSZSO-HXUWFJFHSA-N 450.626 4.284 0 1 JIAF COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC[C@@H](N(C)C)C1 60325919 ADGNYVSGEVQHLZ-OAHLLOKOSA-N 452.498 4.325 0 1 JIAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cccc4c3=c3ccccc3=4)cc21 72113571 IFERXAZDKVPQJG-QFIPXVFZSA-N 455.510 4.404 0 1 JIAF Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC[C@@H]1CN(c2cccc(C(=O)O)c2)CCO1 73224891 XNEFKBAVEVBCFU-LJQANCHMSA-N 471.966 4.105 0 1 JIAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@H](C(C)C)N3)cc1 82206275 ROJSDCLWUMVNTD-HXUWFJFHSA-N 489.403 4.436 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CCN(Cc2cccc(F)c2)CC1 95666781 DWHQUMINGFJZSE-XMMPIXPASA-N 477.580 4.135 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C 95690469 YEIJZPFIQUPCSE-OSWQYVSFSA-N 459.631 4.031 0 1 JIAF CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@@H](C)CO)n1C 96285620 CHZUSSNZJIMELS-CYFREDJKSA-N 458.643 4.336 0 1 JIAF CC(=O)OC/C=C(/CC[C@@]1(C)[C@H](C)CC[C@@]2(CO)C(COC(C)=O)=CCC[C@@H]21)COC(C)=O 103294924 YAEKTCOCXICFEH-XBJOMUDDSA-N 464.599 4.134 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 119258479 FYYIHVSEGVWNCF-UERYKGIPSA-N 458.639 4.158 0 1 JIAF in-man Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC(C)C)cc2)no1 169695753 PRVMAFALULOHPT-YADHBBJMSA-N 461.518 4.331 0 1 JIAF CC(C)Oc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696538 MSQUHKPPWOQHIT-YADHBBJMSA-N 463.559 4.491 0 1 JIAF COc1cc2ccn(CCn3cc(NC(=O)c4ncoc4-c4ccccc4)cn3)c2cc1OC 201556078 NWSZIGYYCVKYQH-UHFFFAOYSA-N 457.490 4.463 0 1 JIAF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299882433 PSSJOCNSEWDUHG-ZYKLXPEUSA-N 497.548 4.057 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cnc(Br)cc4[nH]3)cc2)cc1 586944784 VTJCBWFEPTUHQT-UHFFFAOYSA-N 485.363 4.069 0 1 JIAF CC1=C(c2ccc3nc([C@H](c4ccc(Br)cc4)N4CCCC4)[nH]c3c2)NNC(=O)C1 586983834 CXUGATLOLFKASL-QFIPXVFZSA-N 466.383 4.266 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2ccnc(Br)c2[nH]1)c1cc(F)ccc1F 587140613 OQJUJRQFRBAPEY-UHFFFAOYSA-N 465.279 4.466 0 1 JIAF O=S(=O)(Nc1ccsc1-c1nc2c(Br)ccnc2[nH]1)c1ccc(F)cc1 587170342 PCRVRVIJQZAYGO-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587221606 WYPGDKKHLNWPSJ-IBGZPJMESA-N 487.578 4.056 0 1 JIAF CS(=O)(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361703 ZGPWQIJSOLPRIA-UKILVPOCSA-N 465.502 4.312 0 1 JIAF COc1cc2c3c(c1)O[C@@H](C1=C(c4ccc(Br)cc4)N4CCN=C4S1)[C@@H](C2)C3=O 587450497 FQCJLQVUMNAVHY-MGPUTAFESA-N 469.360 4.361 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587699003 RABLRYSNMWYFLX-GIPWTMENSA-N 454.723 4.152 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587766645 GYZXZDDMIQPOER-PMIXRGMFSA-N 468.411 4.404 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 587861036 KIHBWDUZAKANOK-UHFFFAOYSA-N 460.387 4.079 0 1 JIAF CCOC(=O)[C@]1(c2ccc3ccccc3c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696049 JYXLFIXHWZNXEA-NZQKXSOJSA-N 461.411 4.403 0 1 JIAF N[C@@H]1Cc2cc(F)ccc2[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963021836 ROMGZKLIEVPAHA-OBTVHEKISA-N 489.934 4.239 0 1 JIAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1cc(Br)ccc1O[C@H](C)C(=O)O 963056846 NGUIHTDIVCKMPM-XUSGNXJCSA-N 457.324 4.093 0 1 JIAF O=C1NCC[C@@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2cc(Br)[nH]c21 963833901 YSRSMZLMSUSMTG-RUZDIDTESA-N 491.389 4.360 0 1 JIAF CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)c4nn[nH]n4)[C@@H]3[C@H](O)C[C@@H]2C1 1772633874 LASKAJYYKSEQTL-PPQBGAHLSA-N 458.647 4.443 0 1 JIAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)C(C)C)C=C3[C@@H](OC)O[C@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 1857599512 OFTSZQSKGODPHT-FQHURWTGSA-N 476.610 4.308 0 1 JIAF O=C(CSc1nc2ccccc2[nH]1)Nc1cccc([C@H](NC(=O)OCc2ccccc2)C(=O)O)c1 1857769067 HNQMWUUYRFOSNB-QFIPXVFZSA-N 490.541 4.346 0 1 JIAF CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H]2[C@@H]3C(=CC[C@]12C)[C@@](C)(O)CC[C@H]3C(C)(C)O 2356396302 GVXHYSNXVSIQNL-PVCBCECDSA-N 486.605 4.498 0 1 JIAF C[C@@H]1CC(=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@@H](OC(=O)c3ccoc3)C[C@H]3C[C@@]12OC3(C)C 2356449121 BFQFVXPTFYVLFJ-AZJBAETQSA-N 456.491 4.196 0 1 JIAF CC(=O)O[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]12C)[C@H]3OC(C)=O 2356753056 PHQKKMDLNZBZEJ-RUOJRSPNSA-N 484.589 4.479 0 1 JIAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCCCc2ccccc2)C(=O)N1Cc1ccc(F)cc1 61922023 UCQLDVDAAQHNBW-HSZRJFAPSA-N 479.596 4.066 0 3 JIAF CC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 771121 KGSDMOIHFPDDAK-XUZZJYLKSA-N 468.569 4.428 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 1701446 DZSFTVFZQVZQIU-VVGHBVFESA-N 454.607 4.142 0 1 JIAF biogenic CC(=N)N1CCC(Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)CC1 3791140 FZLDAJVXFYWRCX-VWLOTQADSA-N 458.562 4.375 0 1 JIAF in-vitro CC(=O)N1CCN(Cc2cc(C)cc(Nc3nccc(-n4ccnc4-c4ccccc4)n3)c2)CC1 13489745 DSBLOQJREHHYBA-UHFFFAOYSA-N 467.577 4.045 0 1 JIAF CCCc1cc(=O)n2nc(N3CCC(C(=O)N[C@@H](C)C45CC6CC(CC(C6)C4)C5)CC3)sc2n1 20416687 UCXBXFBJZSDGDV-BTVKBFDZSA-N 483.682 4.041 0 1 JIAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2COC[C@H]2c2ccc(Cl)cc2)CC1 29039387 YIOJCRRQROSNFU-XJUOHMSHSA-N 459.993 4.214 0 1 JIAF O=C(O[C@@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccccc1 29560972 MRYSLFOELZNLKR-QHCPKHFHSA-N 452.505 4.255 0 1 JIAF O=C(O)C[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 64521416 OZQBABVXNLJIIY-LGHUBQEGSA-N 477.538 4.356 0 1 JIAF Nc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82068924 QESSAFWTBKECMD-QFIPXVFZSA-N 456.571 4.050 0 1 JIAF O=C1CCCN1CCCn1c(C2CC2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82179052 RNDKEZYWDLJFPG-UHFFFAOYSA-N 458.488 4.347 0 1 JIAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccc(O)c1)n2CCCN1CCCC1=O 82180150 TVVYHUYNMXZNJJ-UHFFFAOYSA-N 456.550 4.132 0 1 JIAF COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2CCCCC[C@H](CO)C2)OC(C)=O)ccc1O 85629481 QUAWRHZNVIINSL-JVNMPXIPSA-N 450.572 4.166 0 1 JIAF biogenic,in-vitro CCN[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(F)c1 88260952 CPFHJGAGCFFDMZ-FTJBHMTQSA-N 458.643 4.338 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)O3)cc1 95709168 HDHDQWSYNKLKMR-UZINWLIJSA-N 487.600 4.049 0 1 JIAF CCCNC(=O)N1CCC2(CC1)CN(Cc1ccc(F)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868813 BHIRDMSJEHBNDG-DEOSSOPVSA-N 494.611 4.318 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(-c4ccccc4)[nH]c3c2)c1F 96937604 KDQSGILOUJHVKJ-UHFFFAOYSA-N 471.489 4.307 0 1 JIAF O=C1N(c2ccccc2)c2nc(CN3CCCCC3)[nH]c(=O)c2[C@@H]2[C@H](N3CCCC3)CCCCN12 103201483 LXIBGEMHQZPURS-QPPBQGQZSA-N 476.625 4.019 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(Cc2cscn2)C1=O 141806982 XLAWOIFIICYOEX-FNEQHPHYSA-N 464.635 4.170 0 1 JIAF CC(C)c1cc(CNC(=O)[C@H](c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)on1 145501499 ZGAMSRPMXFFEFE-OAQYLSRUSA-N 469.588 4.477 0 1 JIAF C[C@@H]1O[C@H](SCCCc2ccc(C(F)(F)C(F)(F)c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 169359154 MQUREFZLPJNJOK-MPHJBUKRSA-N 474.516 4.064 0 1 JIAF CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1 169707419 VJHAJUWQPVWBNS-AWEZNQCLSA-N 492.429 4.050 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cc(F)cc(F)c3)cc2[nH]1 225945316 HTYMDARZTPCNHJ-YMXBGEKHSA-N 478.455 4.430 0 1 JIAF CC(=O)O[C@@H]1[C@@H](OC(=O)c2cccnc2)[C@@]2(C)O[C@@]3(CC[C@@]2(C)[C@@H]2CCC=C(C)[C@@]12C)COC(=O)C3 238786254 IVAPBHASSIGEEC-WMSIVLIJSA-N 497.588 4.176 0 1 JIAF COc1cc(O)c2c(c1)C=CCC(=O)OCc1cccc(c1)COC(=O)CCC[C@H](C)OC2=O 253664978 KIBBPRBUMOGFOV-KRWDZBQOSA-N 468.502 4.320 0 1 JIAF CC1(C)[C@@H](O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]13 255275273 WENNXORDXYGDTP-UHPCPBEMSA-N 490.725 4.437 0 1 JIAF CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N2CC[C@@H]3COCC[C@H]32)C1 261152778 PHDISVGKDQNAFO-DYZUWXGSSA-N 494.602 4.055 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299882455 PTXHRWYEJMRQHI-KJSBAXDASA-N 479.574 4.149 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc5c(cc4[nH]3)NC(=O)CC5)CC2)cc1 586955767 UUBYQUWRZHTOHU-UHFFFAOYSA-N 452.580 4.139 0 1 JIAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC(=O)[C@@H](n1cncn1)[C@H]3c1ccccc1 586986686 FAVVKVPWCPGAFN-WXVAWEFUSA-N 458.477 4.242 0 1 JIAF CC(C)(C)OC(=O)N1CC2(C1)C[C@]1(CO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341368 WKUNGZOZVULQJL-CJFMBICVSA-N 455.482 4.039 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1cccc(C(=O)NCCNC(=O)OC(C)(C)C)c1)CC2=O 587471588 UFQSYQYFOMUXOC-QFIPXVFZSA-N 468.550 4.306 0 1 JIAF C[C@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585523 FIQALYCCVCIFQI-PXDATVDWSA-N 458.426 4.134 0 1 JIAF COc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588790 LPRYMBPWHQJJKD-NVQXNPDNSA-N 457.438 4.333 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H]3COCCO3)c(=O)c3ccccc23)c(O)c1 587661396 PDMJQGBZSSZCTF-DEOSSOPVSA-N 479.577 4.231 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4ccc[nH]4)[nH]n3)c(=O)c3ccccc23)c(O)c1 587667079 GOENWJCONCHHGC-UHFFFAOYSA-N 468.517 4.022 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccccc3F)c(=O)c3ccccc23)c(O)c1 587668005 XXIOQYDCINNSSC-UHFFFAOYSA-N 461.493 4.474 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)cnc3nccnc23)N1 587677527 AHVSHMDXEQKXPN-GLEZIHRCSA-N 452.125 4.313 0 1 JIAF COc1ccc(Br)cc1[C@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587681208 QVMPIMFRGMVTFP-DYBLOJMWSA-N 473.136 4.222 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1ccccc1C1=C2C(C)(C)C(=O)N1 587793246 MYSXMHAOILNPTN-RULNZOCKSA-N 455.327 4.081 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)NCc3ccco3)cc2)N1 587839337 GLZYICXRPWEJIX-FPTDNZKUSA-N 493.398 4.457 0 1 JIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nc1 963019412 OTKAIBAXKHHZHM-FYYLOGMGSA-N 461.905 4.466 0 1 JIAF CCOc1cc([C@H]2NCCc3cc4cccc(OC)c4nc32)ccc1OCC(=O)N1CCCCC1 963046952 MZJGMQHXOMVCEJ-HHHXNRCGSA-N 475.589 4.269 0 1 JIAF Cc1[nH]c(C)c([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1Br 963138903 IORXJMOXVRUDPT-RISCZKNCSA-N 456.362 4.186 0 1 JIAF COC(=O)c1ccccc1-n1cccc1[C@H]1NCC2(CCOCC2)c2cc(OC)c(OC)cc21 963183827 BXAOLRLSWFGWHV-VWLOTQADSA-N 462.546 4.022 0 1 JIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC21CN(Cc2ccccc2)C1 1772602308 WAGJAMPABFPDFL-UHFFFAOYSA-N 451.530 4.078 0 1 JIAF CO[C@@H]1CC[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1 1772648001 UAWYNAAMALKRLO-RTBURBONSA-N 493.583 4.160 0 1 JIAF O=C(CN1CCN(c2ccccc2)CC1)NCCN=c1cc(/C=C/c2ccccc2)[nH]c2ccccc12 1857550703 HVLOAGAQHWWZGJ-FOCLMDBBSA-N 491.639 4.177 0 1 JIAF COc1ccc([C@@]2(c3[nH]c(=N)[nH]c3-c3ccc(O)cc3)N=C3N=CC=C4c5ccccc5N=C2N43)cc1 1857596150 LAKIFSXWKDYGDL-NDEPHWFRSA-N 487.523 4.288 0 1 JIAF CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cccc(S)c2)c1)[C@@H](CC)N(O)C=O 1857608044 GIVXBPLHAOSSOJ-DHIUTWEWSA-N 471.623 4.269 0 1 JIAF O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 1857745862 VJANFGIXHCIASC-UHFFFAOYSA-N 469.545 4.223 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@](C)(O)[C@](C)(C=CC2=CC(=O)OC2)[C@H]2CCC=C(C)[C@]12C 2356336197 IDAZDVAOPUCGQD-DNWAJPSKSA-N 494.584 4.317 0 1 JIAF COC(=O)[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@]1(C)C=CC=CC=CC=C(C)[C@@H]1O[C@@H](C)C(C)=C[C@]1(C)O 2356498777 IQUZSSIAEVCETL-OKHFFDBPSA-N 458.595 4.463 0 1 JIAF C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356875612 ZSDNZCZWBNLQOW-JZDWQNRTSA-N 481.699 4.203 0 1 JIAF O=C(OCc1cn([C@@H]2C[C@H](c3ccccc3)N(C(=O)C3CCCCC3)C[C@H]2O)nn1)c1ccccc1 61923176 AXOXILFUZNSYRE-TWJOJJKGSA-N 488.588 4.091 0 3 JIAF CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCSCC1)C2 95567017 SLTJERSRYIRXIZ-DFHRPNOPSA-N 492.641 4.381 0 3 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCN1CCCC1 4211930 LFYCZNCZAGOLJE-DHIUTWEWSA-N 475.630 4.328 0 1 JIAF CC(C)C[C@H](C(=O)N(C)Cc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958633 SZBMAHJQIANFKW-LXFBAYGMSA-N 472.589 4.277 0 1 JIAF biogenic C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2Cl)C[C@@H](C)N1 26746522 NWTWOYMYGSVYDB-TXEJJXNPSA-N 464.324 4.321 0 1 JIAF CCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CC)[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 26991139 RZHCLLZSRIYRSQ-UPJIIFKKSA-N 462.558 4.160 0 1 JIAF O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccccc1 27635447 HZVRWUILLPQCFM-UHFFFAOYSA-N 466.029 4.128 0 1 JIAF COc1cccc2c1CC[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21 36216413 PJUNYVKXGHDWBR-DYESRHJHSA-N 475.614 4.355 0 1 JIAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1 40379790 RMCDGVMUTBJMHA-HHHXNRCGSA-N 481.548 4.333 0 1 JIAF CCOC(=O)/C=C1\[C@@H]2CCCC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40488508 BDCHARFCHLOSPQ-CCAIARAVSA-N 457.534 4.129 0 1 JIAF CCCCNc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1 45227304 VLCQZYNBLKDZKA-MHZLTWQESA-N 476.621 4.383 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CC(Br)=NO1)Oc1ccc2ccccc2c1 70460304 JASUKZSSOSFSRD-SFTDATJTSA-N 496.361 4.153 0 1 JIAF CCNC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2F)CC1 72181002 WIGSPKSKQKXYFM-XMMPIXPASA-N 454.590 4.200 0 1 JIAF Cc1cc(C(=O)NC2CCN([C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)n(C)n1 72185240 QUFXSPKFTSYJQD-QFIPXVFZSA-N 457.500 4.126 0 1 JIAF CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](N)CC3(C)C)ncc1Cl 73224441 HAFZQSVDZNBXHX-KRWDZBQOSA-N 497.962 4.063 0 1 JIAF COc1cc2nc(NCc3cccc(C(F)(F)F)c3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82130468 VUGGVQLNXSURIB-KRWDZBQOSA-N 489.498 4.359 0 1 JIAF COc1ccc(CCN(C)c2ncc(C(=O)N(C)CC(C)C)c(-c3ccco3)n2)cc1OC 82141943 XYJOIVNGIQNDOZ-UHFFFAOYSA-N 452.555 4.161 0 1 JIAF COc1ccc(C(=O)Cn2cc(CNC(=O)CN3c4ccccc4Sc4ccccc43)nn2)cc1 84758001 AQSPZTRXGXMFOU-UHFFFAOYSA-N 485.569 4.089 0 1 JIAF COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)N4CCC[C@H]4C(=O)O)cc2NC3=O)ccc1O 87612907 BDWMWPAHXBPXNV-NRFANRHFSA-N 473.485 4.066 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCCC2)C[C@H]1C 95679531 GSMVHQKEPKMZGP-WYEJZRMESA-N 471.642 4.031 0 1 JIAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(Cl)c3)O[C@@H]1CO2 95888693 BLSGOXPCCVZDNL-UNWVZKJWSA-N 499.995 4.344 0 1 JIAF CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1 95910448 UDUCHALKWLCKDW-OATJOONRSA-N 458.551 4.079 0 1 JIAF biogenic,in-vitro O=C1N(Cc2ccccc2Br)c2cccn2S(=O)(=O)N1Cc1cccc(F)c1 96938773 VYTNPBMQYBMUJZ-UHFFFAOYSA-N 464.316 4.125 0 1 JIAF Nn1c(Nc2cccc(F)c2)nc2c(c(SCc3ccccc3)nn2-c2ccccc2)c1=O 103222763 YZFJUJGFWPRRPW-UHFFFAOYSA-N 458.522 4.471 0 1 JIAF COc1cc(C(=O)N[C@@H]2CCN(Cc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 103225542 NKQSGZGPLCEBSC-HXUWFJFHSA-N 458.484 4.212 0 1 JIAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1 147010881 UUHCHFCWGLFYIQ-LJQANCHMSA-N 459.525 4.167 0 1 JIAF CCN(CC)CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1 165463786 VQIIDCSRXUTGCN-UHFFFAOYSA-N 496.677 4.175 0 1 JIAF CC(C)n1ncnc1-c1cn2c(n1)-c1cc([S@@](=O)C3CCN(C(C)(C)C)CC3)ccc1OCC2 203787321 HUAOHTKULCUTBL-UMSFTDKQSA-N 482.654 4.152 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2CC[C@@H](c4ccc(Cl)c(Cl)c4)O2)C3=O)cn1 221523898 IVFUNHAHKPLXTI-IERDGZPVSA-N 473.360 4.025 0 1 JIAF CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nnc21 223807485 XEMILWOYIOULIJ-UHFFFAOYSA-N 460.794 4.359 0 1 JIAF CC[C@H](C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CCC(=O)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O 299822263 NQDRVWQAEFRUEQ-UNHJIHPESA-N 488.621 4.188 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299881952 OXVYNJXSOILYPA-IBFJUEKESA-N 462.949 4.493 0 1 JIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Br)cc1 299887090 YGZQGQPDRZTDQI-QQVVJNKBSA-N 462.340 4.466 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4ncc(C(F)(F)F)cc4[nH]3)cc2)cc1 586943882 IIIUFTOGLZEQOO-UHFFFAOYSA-N 474.464 4.325 0 1 JIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc(I)ccc2[nH]1 587000750 UIUZPUZRRKENOC-UHFFFAOYSA-N 483.059 4.409 0 1 JIAF Cc1nc(Br)sc1-c1nc2c(I)cnc(Cl)c2[nH]1 587012398 XCQOKFNFUMPRCJ-UHFFFAOYSA-N 455.506 4.410 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1 587048902 CHPLSIWYIKOACR-KTKRTIGZSA-N 460.943 4.010 0 1 JIAF CCOc1ccccc1[C@](N)(c1nc2cc(C(=O)OC)cc(Br)c2[nH]1)C(F)(F)F 587092953 PERKGWQYXRPRLV-SFHVURJKSA-N 472.261 4.275 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4c(Cl)c(C(F)(F)F)nn4C)[nH]c3c2)cc1 587117955 YIVJYGMZKPKBJQ-UHFFFAOYSA-N 485.875 4.445 0 1 JIAF O=C(N[C@H](c1ccccc1)c1nc2cc(I)cnc2[nH]1)c1ccccc1 587217119 BCSWTVHKJKJKPT-QGZVFWFLSA-N 454.271 4.082 0 1 JIAF COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336205 MLXNLXXZGUCEFY-IGKIAQTJSA-N 493.487 4.119 0 1 JIAF COc1ccc(S(=O)(=O)N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587369492 JKXSKIHUCYZLDX-XMMPIXPASA-N 497.544 4.122 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1cccc(F)c1N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587423476 KSXIGTOGLOOGFG-MHECFPHRSA-N 468.525 4.380 0 1 JIAF CC(C)(C)OC(=O)NC[C@@]1(Cc2ccncc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573894 VDPIZBAKNOISAC-HFZDXXHNSA-N 462.502 4.255 0 1 JIAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(CO)cc21 587610232 QCBNZZUJHFYVPQ-RBJSKKJNSA-N 450.446 4.334 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC1(c1ccc(O)cc1O)c1ccc(O)cc1O 587612450 VVTDDBHWMMGQNT-QHCPKHFHSA-N 458.422 4.120 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(OC)ccc3OC)c(=O)c3ccccc23)c(O)c1 587666944 IOWKPQLUXJLJNT-UHFFFAOYSA-N 473.529 4.321 0 1 JIAF CCOC(=O)[C@@H]1CC[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@@H](C(=O)C(F)(F)F)C1 587710072 QJUOTQJEIJYEMY-VCLWLLERSA-N 480.296 4.429 0 1 JIAF COc1cc(F)c([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962673024 UYUKGNAKEHAIQW-UGKGYDQZSA-N 459.315 4.333 0 1 JIAF CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963112583 PYXORZCFCQSGPL-SQJMNOBHSA-N 459.583 4.167 0 1 JIAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151599 TXUCDOCVJJQWPE-AOIWGVFYSA-N 490.578 4.199 0 1 JIAF CC(C)(C)OC(=O)NC12CC([C@@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)(C1)C2 963192902 PPRXYHCSGGRVCW-RETIVCARSA-N 460.880 4.446 0 1 JIAF Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccc(F)cc3)nc2n1 1857586946 PAYNDDGHXKXNSW-UHFFFAOYSA-N 463.586 4.360 0 1 JIAF O=C(c1ccnnc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1 1857654570 SDWMUBBWKSBMNH-UHFFFAOYSA-N 472.980 4.280 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@@H](C)[C@@]1(C)O)OCO3 2356526754 KIOQRWNZGHZFHB-WXIJEVEOSA-N 498.528 4.322 0 1 JIAF COc1ccc(OC)c(-n2cc(C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c3ccccc3c2=O)c1 2356586223 QEQAZPORHPNYFA-CYFREDJKSA-N 475.589 4.002 0 1 JIAF CCCCCC=CC=CC(=O)OCC1=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]3(O)[C@@H]1O)[C@H](C)C[C@H]1[C@H]2C1(C)C 2356611954 PDJLXCBLDTYKBP-CJIILUDGSA-N 498.660 4.059 0 1 JIAF COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@H]3NCc2ccc(CO)o2)cc1 2356876083 ZVCBWNQDUPDZBI-BXCBQBLLSA-N 498.664 4.303 0 1 JIAF COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1 12466681 RGCKDQJBGVGRRL-PMWMKWCKSA-N 468.686 4.483 0 3 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 61922712 NBDIGSALJWDELS-CEYNDMKZSA-N 467.585 4.140 0 3 JIAF Cc1nnc(N2CCC(C(=O)NCCC(C)C)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12 8594242 LJTZSTLQURECRR-UHFFFAOYSA-N 455.006 4.464 0 1 JIAF Cc1nc(NCc2c(C)nn(C)c2Cl)sc1-c1ccn(C[C@@H]2COc3ccccc3O2)n1 12031238 JEGCJKGNKBSQBA-OAHLLOKOSA-N 470.986 4.462 0 1 JIAF Cn1cncc1-c1ccc(N2Cc3c([nH]c4ccccc4c3=O)[C@@H]2c2ccc3c(c2)CCO3)nc1 13612998 LZIMQRPTGQTCJP-MHZLTWQESA-N 461.525 4.368 0 1 JIAF CN(CCCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1)C1CCCCC1 20581136 RGRHCGQIUMQVCV-UHFFFAOYSA-N 451.536 4.355 0 1 JIAF Fc1ccc([C@@H]2C[C@@H](N3CCN(CCN4CCCN=C4S)CC3)c3ccc(F)cc32)cc1 22441348 PBFXTDGYIRQFSK-LADGPHEKSA-N 456.606 4.151 0 1 JIAF CC(C)N1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O 26295871 SWWJOJRZBIXCNX-AZGAKELHSA-N 468.592 4.305 0 1 JIAF COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O)ccc1OCCCOc1cc(C)nc2ccccc12 28706730 UCDDGCCUCLILBS-DEOSSOPVSA-N 477.517 4.112 0 1 JIAF O=c1cc(-c2ccccc2)oc2cc(OC[C@@H](O)CN3CCN(c4ccccc4)CC3)ccc12 29559792 QVEXQBOTVYBQEK-QHCPKHFHSA-N 456.542 4.022 0 1 JIAF CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1Cl 43076249 JJAHMJHPMPQLRB-UHFFFAOYSA-N 477.454 4.084 0 1 JIAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@@H](O)[C@H]2C(=O)c1ccccc1 49035116 PITCVLPDXPYIER-JRVVOHRXSA-N 492.524 4.333 0 1 JIAF O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72105415 XRMMCTRJDOBPAE-FHLIZLRMSA-N 459.333 4.030 0 1 JIAF Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OC[C@@H]3CCCN3C)co2)cc1 82071741 QYXUNKAVHBIHDL-LADGPHEKSA-N 493.629 4.319 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 95679485 ACRGJWSVOQWLOA-LZJCXSABSA-N 497.611 4.180 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C 95687707 WUFIGIDCBJQXAV-ISJBWFOZSA-N 496.652 4.223 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C 95687836 OEGTZHWOVDDVPR-BVFVYWQFSA-N 479.621 4.041 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@H]1CN(C)C 95861944 INADRKJOEXIRSH-UDCNLSRBSA-N 490.604 4.266 0 1 JIAF CCCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3cccc(CN4CCCC4)c3)cc1)CC(=O)N2 96934200 IXWSLMREZRJBSG-UHFFFAOYSA-N 486.620 4.459 0 1 JIAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(c4nc(C)c(C)s4)[C@@H]3c3ccco3)oc12 100272163 ZOUHRSKPYLZWFE-ZWKOTPCHSA-N 450.472 4.264 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCN1CCOCC1 104231973 CKJKUGMQGVHNLR-LMSSTIIKSA-N 499.611 4.293 0 1 JIAF NC(=O)c1cccnc1COc1cc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)cc2ncccc12 147851282 TWUAVJBUNLYTIQ-UHFFFAOYSA-N 487.459 4.268 0 1 JIAF CC(C)[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nccc4ccc(C(F)(F)F)cc34)C2)CC1 149115238 HZJITTJLINIJQM-DHJUGAMNSA-N 478.559 4.042 0 1 JIAF CNc1nc(Nc2cc(OC)c(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2Cl)ncc1C(F)(F)F 169705164 ZXWQHKAOMQHDMA-QWRGUYRKSA-N 473.883 4.192 0 1 JIAF COc1cc(OCc2cn(-c3ccccc3)nn2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 205763003 UUGPJSSDEZNVQR-UHFFFAOYSA-N 474.502 4.381 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2)[C@H]1NC(C)=O 213848929 YDCPBCKJEDRRRN-WMTXJRDZSA-N 456.608 4.367 0 1 JIAF C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4[C@@](C)(CO)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255262521 RKGXFVXAPKUDTB-LTPSMMRASA-N 492.741 4.444 0 1 JIAF Cc1cc(CN2C(=O)/C(=C/C(=O)Nc3ccccc3I)c3ccccc32)on1 299866737 WNSNJLBVUWHVMO-LFIBNONCSA-N 485.281 4.157 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C5(c6ccc(O)cc6)CC5)[nH]c4c3)cc2)CC1 586899467 XZFCTFHIHLUVOF-UHFFFAOYSA-N 495.627 4.391 0 1 JIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2)cc1 586931512 VVIIITSUOWZKMM-UHFFFAOYSA-N 475.618 4.115 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cccc12 586941074 DMAUDGIJFQFYGZ-UHFFFAOYSA-N 466.460 4.419 0 1 JIAF Nc1ccc(-c2ccc3nc(CS(=O)(=O)Nc4ccc(N5CCCCC5)cc4)[nH]c3c2)cc1N 586951571 YXELKKGVMXPKNA-UHFFFAOYSA-N 476.606 4.327 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)[nH]c2c1 586968146 NTFIPPTWXQDYOW-UHFFFAOYSA-N 491.042 4.476 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3nc(Br)c[nH]c-3n2)c1C=O 586968683 UWKDOGWRFKCFBH-UHFFFAOYSA-N 477.775 4.378 0 1 JIAF CCOc1ccccc1[C@@](N)(c1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(F)(F)F 587092371 LBHBPWNBNHPDNC-QGZVFWFLSA-N 458.234 4.187 0 1 JIAF CC(=O)c1c(O)cccc1OC[C@H](O)COc1cccc(O)c1-c1cc2c3c(cccc3n1)CC2 587211932 MWRFZTPOCTWFCR-IBGZPJMESA-N 471.509 4.433 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc(C(=O)OC)cc3OC)c(=O)c3ccccc23)c(O)c1 587665164 NOGJEIKFXXFWNP-UHFFFAOYSA-N 473.529 4.400 0 1 JIAF CCOC(=O)/C(=C/C=C\N(C)C)[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587708549 YVLBUQPAYYDHRJ-UWZRDDFWSA-N 479.312 4.445 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 587798779 WCYLWFLSKYPFLI-ODXCJYRJSA-N 453.315 4.215 0 1 JIAF Nc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)[C@@H](C(=O)Nc1ccncn1)CS2 653721488 MTQSNMCBILUCJJ-HXUWFJFHSA-N 469.570 4.127 0 1 JIAF CCOC(=O)CC[C@@]1(c2cccc(CN3CCOCC3)c2)c2ccc(F)cc2C[C@@H]2CCCN21 963110337 QWSUKAZRRKRAQD-LBNVMWSVSA-N 466.597 4.265 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(Cc1cccc2ccccc12)C(=O)O 963142883 LOPQLIUTTGHBDK-KOSHJBKYSA-N 468.531 4.065 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(c1cccc(CN(C)C)c1)N(C(=O)c1ccccc1N)CC2 963154678 LMFWPVIRERWIPH-NDEPHWFRSA-N 459.590 4.310 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccc(F)cc21 963239064 ZPUAOFFOLIWWDN-LVXARBLLSA-N 463.509 4.362 0 1 JIAF Cc1cccc2c1[C@H](c1ccccc1OCC(=O)NC1CC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903846 IMJAAZGLAPPSKS-IBVKSMDESA-N 494.588 4.378 0 1 JIAF O=c1cc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3ccc4n[nH]cc4c3)ccc1-2 1772610928 NRVFSQVPPOHSLC-QFIPXVFZSA-N 478.508 4.229 0 1 JIAF COc1ccc(-n2c([C@@H](CC(C)C)NS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)cc1 1772620162 FVUSOJUPDSXANX-XMMPIXPASA-N 492.601 4.042 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@]3(C)CN(c4nc5cc(Cl)ccc5o4)C[C@]3(C)C2)c1 1772648731 NVRQWYCSZKIPQC-PLQXJYEYSA-N 476.968 4.359 0 1 JIAF O=C(CCCNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)NCc1ccc(Cl)c(Cl)c1 1772654226 FVNDKVORQMRVQU-NRFANRHFSA-N 492.403 4.307 0 1 JIAF CCCCCC(=O)N[C@H](C(=O)NCCCCCCNC(=N)N)c1ccc(OCc2ccccc2)cc1 1911580094 GCHTUEJQCNIQMH-SANMLTNESA-N 495.668 4.163 0 1 JIAF COc1ccc(C(=O)N[C@@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CCCC4)[C@H](O)[C@H]3[C@H]2C)cc1 2356308486 WUFHEBZUWNPWDV-FDLJHDALSA-N 470.654 4.312 0 1 JIAF CC1=C[C@@H]2[C@@H]3[C@H](C[C@]24C(=O)NC(=O)[C@H](c2ccccc2)[C@@H]4[C@@H]1C)[C@@]1(O)O[C@@]3(C)C[C@H](C)C[C@H]1C 2356498958 NSHTXPXVWGVCHF-HIZXFGOYSA-N 463.618 4.421 0 1 JIAF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@@H](OC(=O)C=C(C)C)C[C@H]2OC(C)=O 2356589979 ZOAGTJVVEQNBQS-LEWJYISDSA-N 473.522 4.003 0 1 JIAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1)c1ccccc1 95603745 RTTZXIJAYAHYSY-DQEYMECFSA-N 490.003 4.161 0 3 JIAF O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@H]2c1ccccc1 1656473 BUICXYYUEPTJQC-CMTIAEDTSA-N 460.537 4.233 0 1 JIAF CCCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 2109097 WYNVYIRBNOAMKT-HHHXNRCGSA-N 474.561 4.337 0 1 JIAF biogenic O=C(c1cnccn1)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 4238065 KYKABGCGXVKYCS-UHFFFAOYSA-N 458.406 4.252 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccccn1)[C@@H](c1ccc(SC)cc1)N(C)C2=O 4766861 MTVIHPVXWNQBSP-BJKOFHAPSA-N 477.586 4.048 0 1 JIAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(C)c(C)c3)c21 8586026 GTPDAHLWMPNHQH-UHFFFAOYSA-N 493.423 4.168 0 1 JIAF C[C@@]1(C(F)(F)F)CN(c2cccc[n+]2[O-])c2cc(S(=O)(=O)c3ccccc3)ccc2O1 26655405 WUAKGHLZNRFPCS-FQEVSTJZSA-N 450.438 4.004 0 1 JIAF CN1CCN([C@H](CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(N)cc2)CC1 28646249 RKFYMGYINDCBFS-WJOKGBTCSA-N 485.720 4.351 0 1 JIAF Cc1ccc(Oc2ccc(Nc3ncnc4cccc(OCC(=O)N(C)CCO)c34)cc2C)cn1 29129795 UEUYWFQDPARSJF-UHFFFAOYSA-N 473.533 4.007 0 1 JIAF CCCCC(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 40954173 NNHYBPYENUPDML-ADWUDYDCSA-N 460.703 4.064 0 1 JIAF Oc1cccc(OC[C@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 64540768 OBNBHAGRBKUSPV-OAQYLSRUSA-N 476.602 4.062 0 1 JIAF O=C(NCc1cc(=O)n2c(c1-c1cccc(C(F)(F)F)c1)SC[C@H]2C(=O)O)c1ccccc1 71318939 JXVYWFXKLZTCNQ-KRWDZBQOSA-N 474.460 4.196 0 1 JIAF CC(=O)O[C@H]1[C@@H](n2ccnn2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCN(C)CC5)CC[C@]4(C)[C@H]3CC[C@@]21C 72116505 BFEOTQATXGSHGO-LREWKDIRSA-N 483.701 4.020 0 1 JIAF C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCc1ccco1 82088049 OEABUYUOLVATGE-SNVBAGLBSA-N 475.345 4.407 0 1 JIAF CC[C@H]1Cn2c(c(NCc3ccsc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207586 JWMXTPGBSKIPDG-AWEZNQCLSA-N 451.379 4.243 0 1 JIAF CCCCc1c(Br)nc(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 84668460 XFQKDKGUUTTZOI-UHFFFAOYSA-N 467.371 4.376 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C 95690693 PRTUIZBAVMDHAZ-GNMOFYLKSA-N 493.648 4.084 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1cc3ccccc3cc1C2 100793047 PEUJKQAYBIGLSJ-ITAOUFKYSA-N 493.603 4.074 0 1 JIAF O=C1[C@H]2C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)=NO[C@H]2C(=O)N1c1ccccc1 101810733 VYSZAOJRBSLITO-XUZZJYLKSA-N 468.900 4.485 0 1 JIAF N#Cc1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(N2CCN(C4CCC4)CC2)c(F)cc1C3=O 114801331 FYMUTEQSBJTHFG-UHFFFAOYSA-N 484.575 4.494 0 1 JIAF CC(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 143208208 ZZSFUNHOPNGTQD-KNQAVFIVSA-N 471.450 4.300 0 1 JIAF CCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2cc(F)ccc2O1 143315652 PXOAMPNTGQITKA-HXUWFJFHSA-N 456.518 4.370 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@H](O)[C@@H](C(=O)OCC)[C@@H](c1ccc(OC)cc1)C2 169691509 ICJVNLAIXSZBAM-FRPAHBMMSA-N 490.556 4.190 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@@H](O)[C@@H](C(=O)OCC)[C@@H](c1ccccc1OC)C2 169691512 VMQWUWNBYZZMLI-LZECLLPCSA-N 490.556 4.190 0 1 JIAF CN(C)CCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695155 MUHDEJKPFFJEOY-DNQXCXABSA-N 489.572 4.170 0 1 JIAF COCCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696352 WWDCINWWJYRJFZ-YADHBBJMSA-N 455.576 4.322 0 1 JIAF O=c1[nH]c(Cc2ccccc2-c2cccc(OC3CCC3)n2)nc2c1cnn2C1CCOCC1 169699902 UZAWVYQPQREGMV-UHFFFAOYSA-N 457.534 4.055 0 1 JIAF CN(C)C1CCN(c2nc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)ns2)CC1 169706715 KRNWGFDVPYFWCS-UHFFFAOYSA-N 463.615 4.220 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)CCN1CCc2ccccc21 206935459 XTYKNGYBBMYZKH-DEOSSOPVSA-N 498.004 4.187 0 1 JIAF CC(C)(F)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 224362684 UGCBGEBHXIUXMM-UHFFFAOYSA-N 491.610 4.202 0 1 JIAF Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2CC[C@@H](O)C2)cn1 224420113 RLHWUKHBTPGSCO-GOSISDBHSA-N 458.440 4.174 0 1 JIAF CC1(C)C[C@H](O)[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 238788564 ATWQWAIJXVJUND-VGUFNMFDSA-N 488.709 4.264 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299880155 LTWRAMMDOXPQIE-SVVKQXANSA-N 460.933 4.389 0 1 JIAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)C(C)C 586933710 WOWYWTXNJFQPIA-HXUWFJFHSA-N 499.058 4.434 0 1 JIAF O=[S@@](Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)CC1CC1 586958777 IUAAKKDLMQNKOB-GDLZYMKVSA-N 457.499 4.041 0 1 JIAF O=C(Nc1ccc(Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1)c1ccc(Br)o1 587008758 WJRIYIFCVHUEDG-UHFFFAOYSA-N 452.268 4.343 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(OC)c(Cl)cc5[nH]4)nc3n2)cn1 587128507 OEHOCADUWFYHFC-UHFFFAOYSA-N 472.887 4.269 0 1 JIAF C[C@]1(c2ccc(N3CCNCC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337455 VNIWWUUEGGXSQD-AOYPEHQESA-N 450.485 4.354 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572706 QCOXDQWXEIDQBJ-JUCGRRAYSA-N 459.498 4.258 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587699544 SSJKFGAXUPOORW-BIBXISHDSA-N 454.723 4.417 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cccc(OC(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587715582 HYPJBVYZUGJJEP-WIUDPPPLSA-N 486.284 4.365 0 1 JIAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 587784519 IDWQSNQWNWQXKO-MNOVXSKESA-N 451.118 4.426 0 1 JIAF COc1cccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587791979 NQYSYBSKVQPIPY-AMXDTQDGSA-N 459.315 4.449 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587840615 LNFJOSRUBHEATL-RNODOKPDSA-N 455.393 4.074 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](C)N2 587867664 BWAWSCGDIBDWRB-LKFCYVNXSA-N 474.365 4.165 0 1 JIAF COc1cc([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)ccc1OCC(=O)O 961791255 WWLBYLGFCCSURU-XMMPIXPASA-N 468.550 4.399 0 1 JIAF COc1cc2c(cc1OC)[C@@](CC1OCCO1)(c1ccc(Br)cc1)N(C)[C@@H](C)C2 962570999 OGJLYNOMZGAEDE-NPMXOYFQSA-N 462.384 4.349 0 1 JIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@](CCC2OCCCO2)(c2cccc(F)c2)N1 962636835 OROJKGKSQRPLGE-VGOFRKELSA-N 469.431 4.110 0 1 JIAF CCOc1cc([C@H]2c3ccsc3CCN2C(N)=O)ccc1OCC(=O)Nc1ccccc1C 962705347 NEKGRNCCQSFDKW-DEOSSOPVSA-N 465.575 4.499 0 1 JIAF COP(=O)(C[C@]1(COc2cccc(C(F)(F)F)c2)NCCc2c1c(C(C)C)nn2C)OC 962922109 QGYSVCBRYUIIFL-FQEVSTJZSA-N 475.448 4.468 0 1 JIAF CCOC(=O)[C@]1(c2c(C)c(C)cc(C)c2C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979357 SGNYLSXBYFRJMC-UZUQRXQVSA-N 451.897 4.257 0 1 JIAF CN1CCc2c(Br)cccc2[C@]12CC(=O)[C@H](n1cncn1)[C@@H](c1cccs1)C2 963282233 XGMDUMIENYGPOR-LPTQZCDUSA-N 457.397 4.173 0 1 JIAF Cn1c(/C=C2\SC(=O)N(CC(=O)Nc3nc(-c4ccccc4)cs3)C2=O)nc2ccccc21 1772595610 DMIXMRIQTQJVBS-WQRHYEAKSA-N 475.555 4.372 0 1 JIAF O=C(O)C[C@@H](Nc1cnc(OCCc2ccc3c(n2)NCCC3)nc1)c1cccc(Cl)c1 1857542239 NFSLNVNJHHPJBE-HXUWFJFHSA-N 453.930 4.133 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCC(C)(C)CO 768932 BRQPOUDRJMPWIN-QUCCMNQESA-N 495.801 4.338 0 1 JIAF Cc1cc(C(F)(F)F)n2nc(C(=O)N(Cc3cncn3Cc3cccc(F)c3)CC3CC3)cc2n1 45196029 BHKDELKPKNITMX-UHFFFAOYSA-N 486.473 4.493 0 1 JIAF Cc1ccnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 49112692 IWRAPSCFSVGRAI-NXCFDTQHSA-N 474.649 4.140 0 1 JIAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCCc2cccc(F)c2)nc1-c1ccco1 82142575 XFSKUTOTXGZLRB-UHFFFAOYSA-N 460.465 4.189 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3ccc(OC)cc3)cs2)CC1 82197842 VXIBDGPFPYBOFY-IBGZPJMESA-N 492.667 4.089 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@@H]1C)CC2 95554058 FWXOYHPPZHHYBQ-XCRHUMRWSA-N 455.576 4.221 0 1 JIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2ccc3c(c2)OCO3)[C@H]1CO 95569361 GRGSXQJASNVNJF-ROSOWXQZSA-N 460.505 4.236 0 1 JIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc6c(c5)OCO6)C[C@@H]34)cc2)c1 95874946 BFUNZCQAGFJDLS-IWVFXYMLSA-N 484.596 4.456 0 1 JIAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 95900035 SJZOBQPULFHEFI-GUAAGHCTSA-N 497.567 4.303 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCc4cc(F)ccc43)C(F)(F)F)cc12 101392292 IFVFBECHNMWWHJ-PEBXRYMYSA-N 464.415 4.378 0 1 JIAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3ccccc3F)ccc2[nH]1 141167449 YKIGCHLVTYJFLY-HWRSSNJWSA-N 460.465 4.291 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)CC2 144886015 RABZYFCXJPLZHE-TZIWHRDSSA-N 460.505 4.212 0 1 JIAF O=C(OCCF)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CCCF 169371182 JFMYYNPBZLJDKB-MHORFTMASA-N 463.306 4.100 0 1 JIAF Fc1cccc(Cc2nnc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3c2CCC3)c1 201145555 JBSRSQSDFFDIHM-UHFFFAOYSA-N 457.475 4.436 0 1 JIAF Cc1nc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1 226108799 HLHUIGPXIQCWLI-OZVIIMIRSA-N 461.881 4.112 0 1 JIAF O=C1C(=O)N(C[C@H](CO)NCCCCCCNc2ccnc3cc(Cl)ccc23)c2ccc(F)cc21 299834953 SXNNDJJQPGLXKS-LJQANCHMSA-N 498.986 4.180 0 1 JIAF O=C(O)c1c[nH]c2ccc(C(F)(F)F)cc2c1=Nc1ccc(OCCCN2CCOCC2)cc1 473149670 JZXPKAMHVFNATC-UHFFFAOYSA-N 475.467 4.218 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(F)cnc(Br)c2[nH]1 586936961 OKVRAOJRKSQDRB-CYBMUJFWSA-N 487.420 4.249 0 1 JIAF O=S(=O)(O)c1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1 586999681 FGNWJMGJOUXOOO-UHFFFAOYSA-N 459.325 4.246 0 1 JIAF CNc1c(F)cccc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587136254 XWJTWDILDUAYBN-UHFFFAOYSA-N 472.568 4.410 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C\c5ccc(N)cc5)[nH]c4c3)cc2)CC1 587252048 RKQAQOPOVYTRQB-MLPAPPSSSA-N 466.589 4.315 0 1 JIAF COC(=O)C[C@@]1(CCNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331664 BPMWDDXDGVRDKZ-SQJMNOBHSA-N 473.497 4.107 0 1 JIAF COC(=O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(F)ccc2O1 587336332 QAVHOUDWFYVYDT-RCZVLFRGSA-N 450.393 4.374 0 1 JIAF COC(=O)c1cn(C(=O)OC(C)(C)C)c2nccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c12 587432947 SXNZEOOLNBPABZ-QVKFZJNVSA-N 464.474 4.103 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CS(=O)(=O)c1cc(C(F)(F)F)ccc12 587547602 LZLTZJAPJQPDHH-GHTZIAJQSA-N 462.401 4.055 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)cc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602422 XNYPQJAXTHUDBO-BVAGGSTKSA-N 464.470 4.220 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1)OCC(C)(C)CO3 587608679 LJVOCPXEFSAQGC-RTMFZNLUSA-N 494.540 4.081 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4c(c3)ncn4C)c(=O)c3ccccc23)c(O)c1 587667078 GNSPKUSOQKQLDC-UHFFFAOYSA-N 467.529 4.191 0 1 JIAF CCCN1C(=O)[C@](O)(C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767373 IVLSZDMRMRTTID-ILFDSTAHSA-N 461.375 4.372 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@]3(C2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587839003 FLWRQRCDNOUPOF-OYHNWAKOSA-N 494.430 4.177 0 1 JIAF CC(C)(C)c1ccc(-c2cc(N)c([C@@]3(C)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)s2)cc1 963223304 PWPABDYTMFSJHJ-OWOAZTCBSA-N 489.645 4.039 0 1 JIAF Cc1cc2c(cc1O)[C@](c1cccc(F)c1)(c1c(N)sc3c1CCCC3)N[C@H](C(=O)O)C2 963507740 JGORJSGMHPKXFW-UQBPGWFLSA-N 452.551 4.253 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1c(C)nc3ccccn13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963727444 CYTUNSWRTADVGP-SANMLTNESA-N 494.551 4.498 0 1 JIAF Clc1ccc2c(NCCCn3cnc4c(N5CCOCC5)nc(Cl)nc43)ccnc2c1 1772584363 IDTSIMWQUFILTL-UHFFFAOYSA-N 458.353 4.020 0 1 JIAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCC1CCN(C)CC1 1772633059 ABHQSJFWIXIMLY-UHFFFAOYSA-N 473.687 4.468 0 1 JIAF COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1 1857575583 FUXUWQIWRAMQSI-CQSZACIVSA-N 476.982 4.048 0 1 JIAF NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc([C@@H](O)CF)ccc23)c1 1857579194 WXUKJOXQIWWCOM-SFHVURJKSA-N 472.479 4.454 0 1 JIAF CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccccc3s2)cc1N1CCOCC1 1911573570 RAPKADCEGXVOKM-UHFFFAOYSA-N 460.943 4.147 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 2493205 TYYHJKUFZXVAPR-IEUSDUHPSA-N 484.596 4.228 0 1 JIAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)C(C)=O)cc1)c1ccccc1 3936384 PWDPLHOKCYLVIC-RQZHXJHFSA-N 498.583 4.320 0 1 JIAF CCCC[C@@H]1O[P@](=O)(OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 13561198 JGMQXPSFUSTZBV-OTGADMBZSA-N 482.857 4.417 0 1 JIAF O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1[C@@H]2O 13612818 VOOWEWAZTQUSGI-MHZLTWQESA-N 469.541 4.308 0 1 JIAF O=C1C=CC[C@H]([C@H](O)[C@@H](c2ccccc2)c2c(O)cc(O)c3c2O[C@H](c2ccccc2)CC3=O)O1 15262911 DMRJPGBYRJDSKA-QRSXMVCTSA-N 472.493 4.169 0 1 JIAF biogenic O=C1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 22927886 PEJWJTCTMCSLLE-RUZDIDTESA-N 478.464 4.003 0 1 JIAF O=C(COc1ccc(C(=O)O)cc1)COc1ccc(C(=O)NCCCCc2ccccc2)cc1 27189571 FWMJNAZGOJLOBK-UHFFFAOYSA-N 461.514 4.164 0 1 JIAF COc1ccc2nc(NC(=O)[C@@H](CC3CCCC3)c3ccc(S(=O)(=O)N(C)C)cc3)sc2n1 34631998 PQQWGZZSLXLGEQ-SFHVURJKSA-N 488.635 4.253 0 1 JIAF CCCN(Cc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40915962 NUDQSMCLRFXLKF-OAQYLSRUSA-N 465.342 4.119 0 1 JIAF CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3nccn3C)CC2)cc1 45255195 WCLDGXPGWHNEMF-UHFFFAOYSA-N 475.637 4.453 0 1 JIAF Cc1cc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC2)O3)n[nH]1 49067983 ZNMOEZVRJKKEJI-UHFFFAOYSA-N 455.518 4.210 0 1 JIAF CCOC(=O)C1=C(C)NC(=N)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 64549234 KMYJURHAXOQGLR-NRFANRHFSA-N 480.366 4.308 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@H]3c3ccccc3)C(=O)[C@H]2C1 72176825 TWDSYKIINURWKN-ZKMPZPQNSA-N 466.541 4.390 0 1 JIAF COc1ccc(C(=O)Nc2cccc(OC)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 73196131 KYQRTKYBRBAQFR-UHFFFAOYSA-N 488.588 4.350 0 1 JIAF CCCCCCN(C)c1nc(NCCCN2CCCC2=O)nc(Oc2ccc(OC)cc2)n1 82067203 JHSDWZZFQDUMEF-UHFFFAOYSA-N 456.591 4.113 0 1 JIAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCCCC1)O2 82181219 LQUFCWAPFXGVEB-QHCPKHFHSA-N 498.668 4.397 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@H]2C1 95875429 QUFWUTYVRFBXJH-ZONZVBGPSA-N 484.637 4.397 0 1 JIAF COc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cccc(Cl)c3)cc2)cc1 100088703 CWWVDWWJHALEOL-BKFWDETESA-N 454.979 4.144 0 1 JIAF O=c1cc(Oc2nc(Nc3ccccc3)nc(N3CCN(c4ccccn4)CC3)n2)c2ccccc2o1 103175918 MBIXNQVFBJPSLU-UHFFFAOYSA-N 493.527 4.236 0 1 JIAF O=C1N(c2ccccc2)c2nc(CCN3CCCCC3)[nH]c(=O)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103201457 OGOYACSIZXJWNY-DHLKQENFSA-N 490.652 4.061 0 1 JIAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)cc1 142503415 STOXFAQLJDTOFZ-XNTDXEJSSA-N 475.570 4.239 0 1 JIAF CN1CCC(CN(C)C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 144207512 POJMGBBFMVOELJ-UHFFFAOYSA-N 455.566 4.177 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695040 BSMAFXDAUPICOA-XZOQPEGZSA-N 476.529 4.255 0 1 JIAF C[C@H]1CN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)CCO1 204956393 KSZWVRDXHXOEKN-INIZCTEOSA-N 457.563 4.054 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCn1ncc2ccccc21 206793926 NLTGXEOVUGPIAG-OAQYLSRUSA-N 498.948 4.351 0 1 JIAF O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@@H](F)C1 207275027 JQZYLRJHGOQEMS-CHWSQXEVSA-N 483.594 4.403 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(C(F)F)cc2)s1 218253903 OZBMOMJUPQEKSW-YWPYICTPSA-N 461.494 4.417 0 1 JIAF C(=C/c1cn2c(-c3cnc4nc[nH]c4c3)cnc(N3CCOCC3)c2n1)\c1ccc2ccccc2n1 222044693 YJLCFMJRYGPXHR-BQYQJAHWSA-N 474.528 4.223 0 1 JIAF COCCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 225228726 ZCXNWEIFOKEDGW-UHFFFAOYSA-N 479.614 4.394 0 1 JIAF COc1cc(CNCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC 299854597 AMJVDNYNAVCRAH-UHFFFAOYSA-N 489.660 4.252 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1 299873818 AJODLZVABOKKST-PSUQPPDWSA-N 494.975 4.169 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NC[C@@H](O)CC 299886747 XSEKDAJXRNKQBZ-CWFSZBLJSA-N 455.393 4.359 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(C(F)(F)F)cnc2[nH]1 586956312 FIKRYMVGMZYWGN-UHFFFAOYSA-N 474.464 4.404 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cncc(Br)c2[nH]1 587108759 UXLYXCYWNLTVNT-ZDUSSCGKSA-N 475.290 4.265 0 1 JIAF CCc1ccccc1NC(=O)c1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2[nH]1 587241322 UHCPKSWKOZNNQQ-UHFFFAOYSA-N 450.520 4.187 0 1 JIAF NS(=O)(=O)c1cc([C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1Cl 587369925 RQGQKUYFGGOXEA-LADGPHEKSA-N 487.936 4.497 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccc(O)cc4OC(=O)[C@H]1[C@@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587453535 PACGEMOINZXNEM-PEWLRQCJSA-N 484.504 4.342 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](Cn1cnc(C(=O)OCC)n1)(c1cccc(Cl)c1)CC2=O 587462992 SKXLOLZCNXOYJR-DEOSSOPVSA-N 469.925 4.327 0 1 JIAF Nc1ccc2c(c1)C(=O)c1ccc(N)cc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576194 GBLZKQXFWDWMLP-YIXXDRMTSA-N 450.450 4.006 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC(=O)N2CCCCC2)cc1 587595068 OLDCHOPRYQJUKE-IGKIAQTJSA-N 459.498 4.486 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)n1C 587704274 JBEXWBPVDOPANO-NSPYISDASA-N 459.306 4.379 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(COc3ccccc3C(N)=O)o2)N1 587746566 HDQBLAOUMBMOSA-LAJNKCICSA-N 459.315 4.483 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587773070 IXROMMFTAFQXJM-JFONFLLESA-N 497.405 4.279 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncnc2c1c(Br)nn2C 587860948 GUURKLRZQIJULF-UHFFFAOYSA-N 453.222 4.006 0 1 JIAF COCCCn1c(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)nc2ccccc2c1=O 587863447 KHCLGXJOPXZVGO-UHFFFAOYSA-N 458.440 4.313 0 1 JIAF COc1cccc([C@@]2(c3ccc(C(=O)O)cc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962768382 RGWMUTXCXZSDSV-ZJSXRUAMSA-N 455.432 4.331 0 1 JIAF CCn1nc(CC[C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c2ccccc21 963153464 VXODLEHHPQVILM-RBUKOAKNSA-N 456.568 4.433 0 1 JIAF Cn1c(=O)c2cc(C(=O)NCCN3CCC(Cc4ccccc4)CC3)sc2c2ccccc21 1772572114 PDCDAZKZSXTGOT-UHFFFAOYSA-N 459.615 4.438 0 1 JIAF CC(C)C(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1 1772581657 BKDCWIRSLJFLBQ-UHFFFAOYSA-N 484.469 4.267 0 1 JIAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCc1ccccn1 1772644273 HNNJJJZEYSNWHE-VPUSJEBWSA-N 460.597 4.297 0 1 JIAF CSc1cncc(N2C(=O)CN(c3cccc(C(F)(F)F)c3)C[C@@H]2C(=O)NC2CCCC2)c1 1772650807 GABILAGNUPINHN-HXUWFJFHSA-N 478.540 4.103 0 1 JIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@@H]3CCC[C@H](O)C3)cc21 1857597994 GELVMWSKEXREHM-RPWUZVMVSA-N 469.585 4.374 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=Nc3ccccc3)[nH]c1[C@H]2CC(=O)NC1CCCC1 2356304765 ANUYQIYZBGJTRB-BDEKBAJZSA-N 483.678 4.173 0 1 JIAF C[C@@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@@H]3[C@@]2(C)O)OC1(C)C 2356504849 HPHXKNOXVBFETI-BAZQKYLNSA-N 462.671 4.268 0 1 JIAF COc1ccc(CCNC(=O)Nc2ccc3c(c2)c(=O)n(C)n3Cc2ccc(Cl)cc2)cc1OC 61904292 YHMKGQJIVOAAHD-UHFFFAOYSA-N 494.979 4.423 0 3 JIAF O=c1[nH]c2ccccc2n1C1CCN([C@@H](c2cccs2)c2nnnn2C2CCCCC2)CC1 72137986 LDWGMXUDPWUWKX-QFIPXVFZSA-N 463.611 4.309 0 3 JIAF CC(C)CN1C(=O)C[C@]2(C(=O)N(C)c3ccc(NC(=O)C(F)(F)F)cc32)[C@@H]1c1ccccc1 201481255 XPPVBUGSVIWLIU-NZQKXSOJSA-N 459.468 4.031 0 3 JIAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1OC 772024 KVZOUGYTRZRFAH-ZAAXVRCTSA-N 481.774 4.090 0 1 JIAF CCCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1534600 OJGPFOAJTXHDGB-UHFFFAOYSA-N 460.538 4.047 0 1 JIAF O=C(Nc1ccc(F)c(Cl)c1)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F 3023773 CJNJSDBHUYHHKP-UHFFFAOYSA-N 480.876 4.078 0 1 JIAF CCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br 4049557 KFRNKFLCJALIOW-PZJWPPBQSA-N 461.356 4.474 0 1 JIAF C[C@@H](C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 10450379 ACZUDXUNYIHPDX-AWEZNQCLSA-N 468.959 4.351 0 1 JIAF COc1cccc(OC)c1-c1ccc(C[C@H](Nc2ccc(C(=O)N3CCCC3)cn2)C(=O)O)cc1 13439329 KVJILLMBSSSWGB-NRFANRHFSA-N 475.545 4.110 0 1 JIAF O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)C(=O)c1ccccc1-2 13612745 VKRLVVXOQLGYSS-UHFFFAOYSA-N 467.525 4.458 0 1 JIAF CCN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S 13642235 IUNWESBRRKQPAF-UHFFFAOYSA-N 454.187 4.192 0 1 JIAF Brc1nc2n(c1Br)N=C(c1ccccc1)c1cc3c(cc1C2)OCO3 13647807 ICSCQYMLPCGZHN-UHFFFAOYSA-N 461.113 4.342 0 1 JIAF CC(C)C[C@H](C(=O)N[C@@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957889 CPLBEQAZPRICIH-OIIQBSKFSA-N 472.589 4.496 0 1 JIAF biogenic Cc1ccc(N2C(=O)[C@H](Cc3ccccc3)N=C2N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1 21538252 FKSHSQYPGGHILC-VWLOTQADSA-N 496.611 4.164 0 1 JIAF CCNC(=O)[C@@H](CCC(C)(C)F)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1 26278071 PBPMLIIPFHUURI-OPHFCASCSA-N 494.611 4.003 0 1 JIAF COc1cc(OC)c(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)N=C2O 26647289 UJABHVHTNMBJAP-UHFFFAOYSA-N 465.550 4.238 0 1 JIAF Cc1ccc(S(=O)(=O)NN2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)[C@H]2O)cc1 28569116 ADWCMQCXRHJYSN-QOBZYLRHSA-N 461.417 4.188 0 1 JIAF COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3C)SCC(=O)N5)C4)c2c1 28817498 YDLJGJIVGKKEPI-QGZVFWFLSA-N 499.596 4.069 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CCC[C@H]2O)cc1 28891418 TZCPOSMEVDIYDJ-CLJLJLNGSA-N 494.613 4.227 0 1 JIAF CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C1CCN(Cc2ccccc2)CC1 28895385 CUYJDHLGVFOIFR-MHZLTWQESA-N 491.657 4.116 0 1 JIAF O=C(O)[C@@H](CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 34801839 FHIQJWGHFZCTKT-JOCHJYFZSA-N 497.956 4.310 0 1 JIAF CCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CC)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 40698372 RZHCLLZSRIYRSQ-JHBQTUHQSA-N 462.558 4.160 0 1 JIAF CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O 40937247 OGZCHMBOZNMDQZ-UHFFFAOYSA-N 481.984 4.361 0 1 JIAF CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)cc1 43527139 VJOYVVTUMWWXMU-IUAQSZDVSA-N 474.693 4.148 0 1 JIAF biogenic C=CCN(C)C(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553280 RPQNHWCQZLZUIV-JANYQERESA-N 454.636 4.260 0 1 JIAF biogenic Cc1cccc(Cl)c1NC(=O)CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1 58602830 JQTNADIFHYXAQX-UHFFFAOYSA-N 487.007 4.338 0 1 JIAF Nc1ccccc1CNC(=O)c1ccc(CNC(=O)c2csc(Nc3ccccc3)n2)cc1 82081746 ZQMGKUKUBKSKFN-UHFFFAOYSA-N 457.559 4.329 0 1 JIAF O=C(NCCc1ccccc1F)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197783 GPOTZOLTSHZSRZ-ISKFKSNPSA-N 464.537 4.010 0 1 JIAF CCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@]1(O)C(F)(F)F 95558124 ODLUKORLPUOBGR-WJPUGNRLSA-N 470.346 4.026 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CCN(CC2CCCC2)CC1 95867664 DTSBKGAELJULKZ-VWLOTQADSA-N 479.665 4.386 0 1 JIAF COC(=O)[C@H]1CC[C@H](NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1 100623836 WCTOBPGNJADVSI-UWUNEBHHSA-N 467.953 4.175 0 1 JIAF CCc1cc(=O)c2ccc(OCc3ccncc3)c(COC(=O)[C@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2o1 101998866 BDZSPYRYUJLFBY-NSOVKSMOSA-N 491.540 4.495 0 1 JIAF COc1ccc(CNC(=O)CCCCCN2CCN(c3cccnc3-c3ccncc3)CC2)cc1 103271223 JUOUUULXTYQMPT-UHFFFAOYSA-N 473.621 4.151 0 1 JIAF COc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c2c1 113507346 WRUFUIGQGIPKPM-UHFFFAOYSA-N 461.421 4.021 0 1 JIAF CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)C[C@H]4C)cn2)CC1 113824175 YEJNYTDLBBGDQT-QGZVFWFLSA-N 482.592 4.327 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cc(N)cc(N)c1 114099153 WNDRBNDJLFDYRZ-KRWDZBQOSA-N 475.033 4.076 0 1 JIAF COc1ccc2c(=O)n(-c3cccc(C)c3)c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc2c1 140509843 MEVJDZAVRUDOGR-UHFFFAOYSA-N 497.551 4.329 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn([C@@H]5CCNC5)c4)ccn23)c1 147167914 LDRFHQAHQFHHDQ-LJQANCHMSA-N 469.471 4.083 0 1 JIAF CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCc1nc2cc(C(=O)NCCOCCO)ccc2n1Cc1ccco1 169301401 RVNATIKDYXTBCT-SEIBCYHCSA-N 497.636 4.394 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1occc1C)CC2 169702208 KTFYJEURFAGNQM-UHFFFAOYSA-N 485.592 4.048 0 1 JIAF COC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3F)C2)cc1 169709713 VVECXBZEXCEJDF-ZVZYQTTQSA-N 465.472 4.329 0 1 JIAF C[S@](=O)(CCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC(=O)C(F)(F)F 204938388 PTLVFZKBZYNACH-XIFFEERXSA-N 480.468 4.488 0 1 JIAF C[C@@]1(c2cc(NC(=O)N3CCc4ccccc4C3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 223527835 WVRXWZDCCAXIHV-RXVVDRJESA-N 450.436 4.297 0 1 JIAF CN1CCN(CCCN2CC[C@]3(N(C)C)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 254133011 JWSWGPUREKWBJO-LPOKLPNDSA-N 460.710 4.360 0 1 JIAF Cc1n[nH]c2ccc(CN3C(=O)N[C@H](CCc4ccccc4)[C@@H](O)[C@H]3Cc3ccccc3)cc12 299847606 JALUYHXLIZTRMT-ZONZVBGPSA-N 454.574 4.370 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299873792 AIKPPYWIEYENOQ-KLJZETAQSA-N 460.933 4.389 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(OC(F)(F)F)c4[nH]3)c2)o1 586923725 SOLUSBTWVYAZBO-UHFFFAOYSA-N 452.414 4.048 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc4c(cc32)OC(F)(F)O4)[C@H]1c1ccc(F)cc1 587328757 CLCOKSXQSWYXTM-UGKGYDQZSA-N 455.344 4.059 0 1 JIAF COC(=O)C[C@@]1(c2ccc(C(=O)OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354089 TYWHRLWNBWZHCD-BVAGGSTKSA-N 464.445 4.135 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](OCC)[C@@]12CCCN(C(=O)C(F)(F)F)C2 587462732 RSSZKXYWMMKMNB-BVYCBKJFSA-N 455.473 4.029 0 1 JIAF COC(=O)[C@@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OCc1ccccc1 587517451 NGWDQIDQWNVXDS-WXVAWEFUSA-N 463.530 4.244 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CN1CCOCC1)c1ccc(Br)cc1 587545495 MWGTVNAMBNLAGW-RCZVLFRGSA-N 496.357 4.344 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(F)c(Br)cc12 587571757 PJYNTCBTXULDCM-UWJYYQICSA-N 456.223 4.103 0 1 JIAF COCCC[C@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577726 LKMOQFQQRPWQNI-CQSIOLINSA-N 457.523 4.432 0 1 JIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCOC(C)=O 587595225 KGBBXHJFIACSAC-WIOPSUGQSA-N 450.443 4.046 0 1 JIAF CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587788751 ABSZVYVIGQMUAH-CYBMUJFWSA-N 456.352 4.001 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587805615 GQZMLCLFMJBIAR-ZLOXQWCVSA-N 494.357 4.171 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587810905 YICLCXJIGNATMZ-JCQPUDPBSA-N 494.357 4.171 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Oc3ccccc3)cc2)(C(O)O)N1 587828693 USGVLTANDNYDQP-QKFKETGDSA-N 458.327 4.469 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587841930 SNQYIZZJEYBMOC-JEOXALJRSA-N 475.811 4.338 0 1 JIAF CCOC(=O)CC[C@@]1(c2cc(OC)c(OC)cc2OC)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962565686 IGOPYTRXWHRRTK-CRYYWNKWSA-N 487.593 4.193 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(C4CC4)c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N43)cc2[nH]1 962640084 NLIUHKASKSZYMB-KAYWLYCHSA-N 485.544 4.042 0 1 JIAF CON/C=C\[C@]1(c2ccc(-c3ccccc3)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963225291 JONHUHVSJSYPBW-HTVDNYIRSA-N 451.526 4.409 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(c1cnn(C)c1C)C(F)(F)F 963862524 BBKPIDPMPXSBHC-ZHRRBRCNSA-N 467.488 4.479 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC(C)(O)C2)cn1 1772624489 MVBAUCNDHYCLIO-UHFFFAOYSA-N 458.440 4.174 0 1 JIAF C[C@H]1C[C@H](Oc2n[nH]c3cc(NC(=O)N[C@@H](c4ccc(F)cc4)C(C)(C)O)ncc23)C[C@@H](C)O1 1772642519 AXOONQTUUAMRMM-NFYPIIHDSA-N 471.533 4.066 0 1 JIAF Cc1ccc(-n2c(S)nnc2Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc1 1857617622 SHEQFYQZRLRLDU-UHFFFAOYSA-N 452.543 4.198 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)Nc1ccccc1 2356619509 IWMHBOGKQVZTTB-VUMIVRNYSA-N 497.661 4.326 0 1 JIAF CCC(C)=CC(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@@H](O)[C@@H]1O 2356674777 UQUYXFBISSCISA-QAUGHNFGSA-N 464.643 4.225 0 1 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 199358965 ZZHIEAAAUAIEMG-SFHVURJKSA-N 470.772 4.338 0 3 JIAF COc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)cc(OC)c1 769868 NCFAQYPYUNKQAP-UKILVPOCSA-N 479.602 4.282 0 1 JIAF N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 25967708 LJTKFVOSAVCILF-NOZRDPDXSA-N 461.993 4.107 0 1 JIAF O=C(Cc1ccncc1)N1CCN([C@@H]2c3ccc(Cl)cc3SCc3cccnc32)CC1 26508473 WQCCHVJLXWFMBZ-XMMPIXPASA-N 450.995 4.212 0 1 JIAF CC(C)NC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28976062 GRVMHMVGYPNSMM-CQSZACIVSA-N 475.394 4.204 0 1 JIAF CC(C)([C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1)S(=O)(=O)c1ccccc1 36242477 RITCCFCLZYDHBX-HTCMAAAFSA-N 459.564 4.175 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(OC(F)(F)F)cc3)C2)n1C 49036650 SRVOWVHRVJSZKO-HRAATJIYSA-N 479.528 4.433 0 1 JIAF COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2cccc(Br)c2)[nH]n1 64417310 DUFHNSUPIILYQZ-YJBOKZPZSA-N 488.382 4.009 0 1 JIAF O=C(NC(=S)Nc1ccc(F)cc1)c1cccc(C(=O)NC(=S)Nc2ccc(F)cc2)c1 66076566 ONWCQBPERTYJCU-UHFFFAOYSA-N 470.526 4.218 0 1 JIAF CCC1=N[C@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)NCC(=O)N1CCOCC1 72114497 PFHTXTWMEDAQPH-DHIUTWEWSA-N 489.403 4.468 0 1 JIAF O=C(O)COc1cccc(CCCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)c1 73280102 VBXXIIUXGXMRCJ-UHFFFAOYSA-N 479.920 4.415 0 1 JIAF COc1ccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@@H](c4ccc(/C=C/c5ccccc5)cc4)[C@@H]3C2)cc1 95604054 NUNOLATUTKCNJB-AAIMMGKCSA-N 483.568 4.069 0 1 JIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)O[C@@](C)(Cc1ccccc1)C(=O)N2c1cccc(Cl)c1 143653232 CNEXWMLEGPLCRR-LMKMVOKYSA-N 464.953 4.340 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695475 PLUXKLCJBWWQTI-BJKOFHAPSA-N 461.514 4.470 0 1 JIAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(N3CCNCC3)c2)cc1Cl 199944397 TWZBEFAJLNTVPQ-UHFFFAOYSA-N 494.448 4.221 0 1 JIAF CC(C)N1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1CC21CCC(OC(F)F)CC1 201270540 LRWYFNXNIGNUBD-XPBUXGOKSA-N 472.511 4.373 0 1 JIAF Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(Cl)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221373994 IBKROVZWAKVKCS-RKVPGOIHSA-N 497.880 4.322 0 1 JIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)ccc1Cl 586963530 MBZSAKJXKCVHIY-SFHVURJKSA-N 455.931 4.071 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(CO)cc2[nH]1 586995742 HVNXTIAOBBBJFG-QGZVFWFLSA-N 460.372 4.496 0 1 JIAF O=C1C[C@](CN2CCNCC2)(c2ccc(Br)cc2)Oc2c1ccc1c2CCCC1 587501596 JDPDEAYUQRKLOG-DEOSSOPVSA-N 455.396 4.094 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3Cc4ccccc4O3)c(=O)c3ccccc23)c(O)c1 587664730 HNJGPEWEATYBNM-XMMPIXPASA-N 455.514 4.259 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nn4cnnc4c4ccccc34)c(=O)c3ccccc23)c(O)c1 587667506 MPKAAKWTUPHFIU-UHFFFAOYSA-N 477.528 4.195 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=S)Nc3ccc(OC)nc3)c(=O)c3ccccc23)c(O)c1 587669336 ISJIZJWRXQZTSX-UHFFFAOYSA-N 475.574 4.264 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)([C@H]2CN(C)CCO2)N1 587697577 HEUDEPMWVSSAAK-PZVFOTJXSA-N 453.783 4.350 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CC12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587871647 ARVYVFVGNWVWAD-UPFYTXMWSA-N 450.518 4.100 0 1 JIAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3cccc(Cl)c3Cl)(C3CCCCC3)N2C(=O)[C@@H]2CCCN12 963212465 FLEKMSGDSMLKMU-JXQFQVJHSA-N 473.404 4.298 0 1 JIAF Cc1cc2c(cc1O)[C@](c1ccc(F)cc1)(c1ccccc1CN1CC=CC1)N[C@H](C(=O)O)C2 963467982 HYOYDQPUZRHBPA-LSYYVWMOSA-N 458.533 4.102 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2nc3c(cc2Cl)OCCO3)N1C(=O)c1ccccc1 963474100 UPHIPZPPIPLSJJ-WMZHIEFXSA-N 489.915 4.229 0 1 JIAF CC(=O)N1CCC[C@@H]2[C@H](C[C@@H]3CC[C@]4(O)[C@H]5C[C@@H]6[C@H](C[C@@H](C)C[C@@H]6C[C@@H]4N3)N(C)C5)C[C@H](C)C[C@H]21 2356597021 RUKJFUNEPHWKAK-MVXTYYCISA-N 485.757 4.288 0 1 JIAF COc1ccccc1CNC(=O)c1cc(-c2ccccc2C)nn1C[C@@H]1CC(c2cccnc2)=NO1 36387826 GSHZTPWWNVQRGZ-QFIPXVFZSA-N 481.556 4.385 0 3 JIAF COc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)N[C@@H]3Cc1ccc(O)cc1 61921328 UQFDEHGRVNTACS-XMMPIXPASA-N 463.493 4.280 0 3 JIAF COc1cc([C@@H]2CN3C(=O)CN(C(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 2129071 HFYOKIUYDALFIO-WTYVLRPYSA-N 475.589 4.404 0 1 JIAF biogenic COCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc(C)o2)[C@@H]1c1cn(C)c2ccccc12 9561077 AXICFNJHGUUMFT-UIOOFZCWSA-N 471.557 4.323 0 1 JIAF COc1ccc(-c2nc(SC[C@H]3C[C@](C)(O)CC(=O)O3)[nH]c2-c2ccc(OC)cc2)cc1 13730471 FHPJAMPPGLDSTR-DVECYGJZSA-N 454.548 4.310 0 1 JIAF COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(NC(C)=O)cc2)ccc1=O 25434815 PNMRWQAKKANVHJ-QUCCMNQESA-N 472.545 4.134 0 1 JIAF biogenic N=C(N)c1ccc([C@@H](NC(=O)CCC(=O)O)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 26397724 DCSDZOQERGHGLE-DEOSSOPVSA-N 481.445 4.301 0 1 JIAF CCN(CC)C(=O)[C@H]1CCCN(CCCCCCCCN2CCC[C@@H](C(=O)N(CC)CC)C2)C1 29550941 CVTVQQRVLQIZPT-WMPKNSHKSA-N 478.766 4.488 0 1 JIAF C[C@H]1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O 36175604 JYGLXZOMRUYMBD-GDMOEJLQSA-N 489.993 4.168 0 1 JIAF CN(C1CCOCC1)[C@@H]1C[C@@H]2CCC[C@]2(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)C1 59223009 NNOBGKDPTAWVHZ-ZWSUVBHBSA-N 479.587 4.414 0 1 JIAF CCCC(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2 73198218 DORYOPLPKBBLFQ-UHFFFAOYSA-N 451.611 4.491 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)CCc1ccccc1)CC(C)(C)O2 82172163 OBVXXCBGODCREW-ILBGXUMGSA-N 496.648 4.287 0 1 JIAF CCOC(=O)c1ccc(CN2CCC(Nc3nc(N)nc(Nc4c(C)cc(C)cc4C)n3)CC2)cc1 84668965 JORYPRZHINFRQP-UHFFFAOYSA-N 489.624 4.376 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(C3=CCCC3)cc2C1=O 95716282 KSDXIMXOHJRZIS-HHJKRLRDSA-N 467.585 4.140 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N[C@H]2CO 95878267 IUWZBQSANHFIMZ-OEOAZWSVSA-N 456.514 4.170 0 1 JIAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 95899345 AGXPDRNZBVDYJK-DFICYWPVSA-N 479.577 4.164 0 1 JIAF O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc(-c3ccncc3)n1)CC2 96173205 WRTJGWPIGKTFGJ-UHFFFAOYSA-N 452.562 4.429 0 1 JIAF COc1cc(-c2cn([C@H]3CCc4ccccc4N(CC4(C)COC4)C3=O)nn2)ccc1-n1cnc(C)c1 147360181 ZEEYTCIVXHYJDD-VWLOTQADSA-N 498.587 4.005 0 1 JIAF COCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccccc2C)CC3)c(OC)c1 169702447 NXVNEPKVZDLBMJ-UHFFFAOYSA-N 498.587 4.080 0 1 JIAF COc1ccc(NC(=O)/C=C\c2ccccc2Cl)cc1OCCN1CCC(N(C)C)CC1 206898098 OTWFRACFVFXVQF-FLIBITNWSA-N 458.002 4.405 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299881953 OXVYNJXSOILYPA-JVIXVMLPSA-N 462.949 4.493 0 1 JIAF O=[S@@](CCCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(Br)cc1 586958723 HTNLJKFZKOAYSR-SANMLTNESA-N 467.698 4.480 0 1 JIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@@H](C)O1 586967792 FIKPSMYSBHBELH-VXGBXAGGSA-N 475.500 4.172 0 1 JIAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(I)cc2[nH]1 586980508 UXEWRPIUWSFJCM-UHFFFAOYSA-N 487.091 4.330 0 1 JIAF O[C@H](c1ccc(Br)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 586998239 ZPPUFDRVFYVNSV-LLVKDONJSA-N 461.939 4.327 0 1 JIAF Cc1nc2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2cc1Br 587119439 WGRRWGDSLMKYIZ-UHFFFAOYSA-N 453.060 4.249 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(Br)cnc4F)[nH]c3c2)cc1 587177920 GYOSNSVYQLCACL-UHFFFAOYSA-N 477.315 4.336 0 1 JIAF CC[C@@H](c1nc2cccc(I)c2[nH]1)n1cc(I)c(C)n1 587185860 YCDHEXLCFDMLIE-LBPRGKRZSA-N 492.102 4.276 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(NC(=O)C(C)(C)C)nc4)[nH]c3c2)cc1 587245486 UIXXOJHUNDTGQA-UHFFFAOYSA-N 479.562 4.419 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](COC1CCN(C(=O)OCc3ccccc3)CC1)CC2=O 587475402 NYOFPNAANGHKFE-FQEVSTJZSA-N 453.535 4.496 0 1 JIAF Nc1ccc2c(c1N)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576431 GXNRCKWCDXSSGQ-CUNXSJBXSA-N 450.450 4.006 0 1 JIAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(CO)cc21 587610234 QCBNZZUJHFYVPQ-UFHPHHKVSA-N 450.446 4.334 0 1 JIAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587613530 PNEMBTNVKUDPBT-UQBPGWFLSA-N 459.527 4.686 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(C)n(C(F)F)n3)c(=O)c3ccccc23)cc1OCC 587670688 GZIYZDFRGCULDW-UHFFFAOYSA-N 468.460 4.449 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(C)nc4c3c(C)nn4C)c(=O)c3ccccc23)cc1OCC 587670963 WZIXKBVXQMBQEJ-UHFFFAOYSA-N 497.555 4.448 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(OC(F)F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587722008 XKIBYLFBBBMPMW-WIUDPPPLSA-N 486.284 4.365 0 1 JIAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587770526 QSGZJXJDPAGBHN-DHZVRSILSA-N 485.394 4.280 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 587796113 PGTYKZMTNDIUSO-MPBGBICISA-N 453.315 4.215 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cc3ccccc3o2)N[C@H](C)Cc2cc(Br)c(F)cc21 587826944 HDHRKAWXSWCWNX-VERVWZFWSA-N 460.299 4.244 0 1 JIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2cccc(OC)c2)(c2c[nH]c(C(=O)NCCCN(C)C)c2)N1 962942923 CSYCYTYKSQFDCI-YKGWIAGDSA-N 499.659 4.402 0 1 JIAF COc1cc(OC)c2c(c1)OCC[C@]21c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963160442 ROEQIAQCOPKHSU-NDEPHWFRSA-N 490.556 4.028 0 1 JIAF COC(=O)Cn1cc([C@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c2cccnc21 963862876 IUKGNEZWQOZDLY-KOSHJBKYSA-N 493.560 4.244 0 1 JIAF CN1CCc2cnn(C)c2[C@@]1(C[C@@H](NCc1ccc(F)cc1)C(=O)O)c1ccc(C(C)(C)C)cc1 963956298 VOYKAJPVTXSSKA-UFHPHHKVSA-N 478.612 4.221 0 1 JIAF COC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2ccc(C3CCOCC3)cc21 1772656958 MOZNGNQUZVYWMT-INIZCTEOSA-N 463.586 4.371 0 1 JIAF CC(C)=CC[C@H]1Cc2c(OCCCNC(=O)c3ccco3)cc(=O)n(CCCO)c2CC1(C)C 1857593848 AWCZCTSQYHFREH-FQEVSTJZSA-N 470.610 4.120 0 1 JIAF CCCN(CCC)S(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1 1857771821 XUQLNLHUKXZSFE-UHFFFAOYSA-N 453.004 4.132 0 1 JIAF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc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c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72129970 GEXONMIUVXRBLQ-OEGMZDAKSA-N 480.616 4.150 0 3 JIAF Cc1c2c(c(C)n1-c1ccccc1)C(=O)N(CCCCN1CCN(c3ccccc3)CC1)C2=O 1648073 ZIUHEKBIGWNVLN-UHFFFAOYSA-N 456.590 4.293 0 1 JIAF CC(C)C[C@@H](C(=O)N(C)Cc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2135868 SZBMAHJQIANFKW-NEKDWFFYSA-N 472.589 4.277 0 1 JIAF biogenic COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1ccc(F)cc1 4043336 SHQOQYSWTGKWHP-AOYPEHQESA-N 461.537 4.351 0 1 JIAF Cc1cc(C(=O)NC[C@@H]2CCC3(CCN(Cc4ccc(-c5ccccc5)cc4)CC3)O2)n(C)n1 11996008 QRYAIDHPOPAKIS-VWLOTQADSA-N 458.606 4.339 0 1 JIAF COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C2 13761433 MQUVXEKZVIEFPU-IBGZPJMESA-N 482.568 4.455 0 1 JIAF COc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3OC)C2=O)cc1 15955832 KXALGAISZPTCBL-UFHPHHKVSA-N 481.552 4.070 0 1 JIAF biogenic COc1ccnc(C[S@@](=O)c2nc3cc(NC(C)=O)c(Oc4ccccc4)cc3[nH]2)c1OC 72174351 WARMQIZOCJQQIG-XIFFEERXSA-N 466.519 4.034 0 1 JIAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6nnsc56)cc34)cn2)CC1 72316188 XDCWLOMVUOZXFY-UHFFFAOYSA-N 459.535 4.129 0 1 JIAF in-vitro O=C(NCCO)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)ncc3c2)ccn1 73258569 ZXNPMBHLDKWRRV-UHFFFAOYSA-N 480.322 4.045 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)NC2CCN(Cc3ccccc3)CC2)C(C)C)co1 82070155 NHZKMQLMHUZSHQ-RUZDIDTESA-N 474.605 4.185 0 1 JIAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCCc3ccccc3F)ncnc21 82180929 DMNFOEAHONPPFY-GOSISDBHSA-N 460.557 4.102 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 82219950 FGAVGAWEYXVTSQ-DQEYMECFSA-N 498.689 4.464 0 1 JIAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@H](c1ccccc1)CN2 82224508 YYDNFWNSESCOTN-FQEVSTJZSA-N 464.591 4.044 0 1 JIAF O=C(CN1CCOCC1)Nc1nc(-c2ccccc2O)cc(-c2cc3cc(F)ccc3nc2Cl)n1 95574413 PDPNWXSWBJOFET-UHFFFAOYSA-N 493.926 4.128 0 1 JIAF O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(NC3CCC(O)CC3)c3nccn3c2c1 95920742 MFJOWCFANZXQBU-UHFFFAOYSA-N 459.525 4.156 0 1 JIAF in-vitro CN1CCN(c2cccc(Nc3nc4c(-c5cnn(-c6ccc(F)cc6)c5)cccn4n3)c2)CC1 96169793 IKSAIXVNKQVIBX-UHFFFAOYSA-N 468.540 4.217 0 1 JIAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(Br)ccc21 101034715 WHNHGZBJBSNDCI-UHFFFAOYSA-N 490.379 4.077 0 1 JIAF COC(=O)[C@@H](NC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 102938611 CAFYNMFOENUKGP-OALGXETFSA-N 473.610 4.439 0 1 JIAF CC(C)N1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc23)CC1 115007328 GKDXMFLEBOXTHI-UHFFFAOYSA-N 460.553 4.251 0 1 JIAF CC1(C)C(=O)[C@H](CC#CCCCC(=O)O)[C@@H](/C=C/[C@H](O)Cc2cc3ccccc3s2)[C@@H]1O 118263080 MNSSULPKPIROKW-JQOSWKMSSA-N 454.588 4.212 0 1 JIAF CCCn1c2c(c3ccccc31)C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 169342447 BAAJOVWJVHHJDR-JXHHNEAKSA-N 456.586 4.456 0 1 JIAF CC[C@@H](C)C[C@H](C)/C=C(\C)[C@@H]1O[C@@H](c2c(O)c([C@]3(O)CCC(=O)C[C@@H]3O)cn(C)c2=O)CC[C@@H]1C 169355075 CYNJYGDSSURTLH-TWTWQBGASA-N 489.653 4.267 0 1 JIAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(NCCN(C)C)c2)cc1Cl 199943367 RCLTWUJMDSLKBM-UHFFFAOYSA-N 497.452 4.180 0 1 JIAF CC[C@H]1O[C@@H](/C(C)=C/[C@@H](C)/C=C/[C@H]2[C@H](C)[C@H]2/C=C/[C@@H]2O[C@@H](CC(=O)O)C[C@@H](N)[C@H]2O)CC=C1C 255219557 IIEQWBLYNQNMHG-YYUZSALRSA-N 473.654 4.398 0 1 JIAF O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1 474606012 GYSKALQVOMDDDP-UHFFFAOYSA-N 460.622 4.237 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C(C)=O)cc3[nH]2)c1 586930624 MZDJFNNARRZRAR-UHFFFAOYSA-N 454.596 4.453 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)ncc2[nH]1 586935288 HKAMPQBMAPRCED-ZDUSSCGKSA-N 469.430 4.110 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 586977714 HBAMEPAWWHIIHA-AWEZNQCLSA-N 497.187 4.142 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C(=O)OC)Oc2ccc(Br)cc21 587460541 TURCSXGVUBFTKD-SIKLNZKXSA-N 461.308 4.292 0 1 JIAF CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 587561428 QQWBPDUNXPFVIY-NPTYUCJKSA-N 463.578 4.040 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCC(N)=O)c(=O)c3ccccc23)c(O)c1 587663282 ZOKUPQSWTQNDFI-UHFFFAOYSA-N 464.566 4.081 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C)n(C(F)F)n3)c(=O)c3ccccc23)c(O)c1 587666290 CSMNVTPTFPBCHK-UHFFFAOYSA-N 467.476 4.204 0 1 JIAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O[C@@H](C)C(=O)O 587793894 OESDTDOLHBWJFY-FDMGOTLNSA-N 468.319 4.081 0 1 JIAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@@H]21 653829420 YQVJDUNPTRCCKN-XTAOBETFSA-N 479.617 4.166 0 1 JIAF COc1ccc2c(c1)[C@]1(C=C(C)N2CC(=O)O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962642214 OGYFGVIXBLATEG-HLADLETHSA-N 481.596 4.494 0 1 JIAF COc1cccc([C@]2(C[C@@H](C(=O)O)c3ccc(F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962763443 KNJJWHPXTGVWDR-QTISVLPJSA-N 467.468 4.074 0 1 JIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nc1 963019416 OTKAIBAXKHHZHM-JTHBVZDNSA-N 461.905 4.466 0 1 JIAF COc1cc2c(cc1OC)[C@]1(C(=O)Nc3c1ccc(Cl)c3C)N(C(=O)c1ccccc1N)CC2 963150480 FSJORKLRTNIBOA-AREMUKBSSA-N 477.948 4.142 0 1 JIAF Cc1ccc([C@]2([C@H](C)O)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1 963471993 OKHLMISHZQVQSF-VATSPWTOSA-N 454.526 4.252 0 1 JIAF O=C(c1ccc(CN(CCCn2ccnc2)Cc2ccco2)cc1)N1CCc2ccc(O)cc2C1 1772571303 MBIJPGSQWJAZTA-UHFFFAOYSA-N 470.573 4.473 0 1 JIAF O=C(N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cs1)c1ccccc1)N1CCOCC1 1772605614 RMGVEGYTEUAOPZ-XZOQPEGZSA-N 476.602 4.257 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(C4=CCN(CCN5CCOCC5)CC4)cc3n2)cc1Cl 1857586253 SOZAFGIUONNKJN-UHFFFAOYSA-N 483.012 4.093 0 1 JIAF O=C(Cn1cc(C(=O)C(=O)Nc2ccccc2)c2cc(Br)ccc21)Nc1nccs1 1857637595 ZZKLZYPYQHWKFO-UHFFFAOYSA-N 483.347 4.320 0 1 JIAF CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3)ccc12 1857764347 XIQQPHOWVZOQQP-UHFFFAOYSA-N 495.583 4.391 0 1 JIAF CC(C)[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356448268 WQDDVZXELDXWCR-WZMQHZIUSA-N 462.671 4.497 0 1 JIAF COC(=O)[C@]12CCCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCSCC1)C2 95566647 LWPFATDVBUOGDT-RLWLMLJZSA-N 474.667 4.308 0 3 JIAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Oc2cccnc2)c1 605763 HWVYQQTUUJCMIV-UHFFFAOYSA-N 460.939 4.066 0 1 JIAF CC1(C)C[C@H](NCCc2ccccc2F)c2cc(C(=O)NCCCN3CCCC3)ccc2O1 2488334 ROPFRHPJSGOCHH-DEOSSOPVSA-N 453.602 4.476 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCN(CC)CC 4212581 YUWPARLGPAOXEX-YADHBBJMSA-N 463.619 4.184 0 1 JIAF CN(Cc1ccccc1)C(=O)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 13559282 ULFBYLWJDCVFRO-RUZDIDTESA-N 453.498 4.414 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@@H](c1ccccc1)CCC2 13833995 RKYYITMQMOSWKZ-RUZUYJLSSA-N 450.510 4.079 0 1 JIAF CC1=C[C@@H](c2cc(C=O)c(O)cc2O)[C@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1 15265465 QCPFZAFDSWGNMR-YZIHRLCOSA-N 476.481 4.449 0 1 JIAF in-vitro CN1CCCC[C@H]1CNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1 28257474 HYQRTEXAJMFRIG-MHZLTWQESA-N 464.698 4.065 0 1 JIAF COc1ccc2c(c1OCc1ccccc1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C 28477428 LOHWLFWNGLVOPB-RPWUZVMVSA-N 489.524 4.452 0 1 JIAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O1 38250313 GGEZPMGQYPDHAV-MXWPJGIKSA-N 463.640 4.486 0 1 JIAF COc1ccc(CCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1 40393467 IHYLDWZRFWDOLG-UHFFFAOYSA-N 477.544 4.186 0 1 JIAF COc1ccc2nccc(NC(=O)OC3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 45303107 RXQMRVZXNNTYDD-UHFFFAOYSA-N 493.589 4.332 0 1 JIAF O=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 66075734 AHHJEWZLXMNTAE-WRRPKXNSSA-N 460.618 4.262 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(C)C 82070130 UTGUIHCHDHDZQD-HSZRJFAPSA-N 456.631 4.423 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82207453 MCYLEAYVNNFJMD-UKVSSRBASA-N 482.596 4.383 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 95865177 IBNKHXNNJXLUGM-HSZRJFAPSA-N 467.997 4.259 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl 95894280 LSORUDCULMRQKE-WRALFONMSA-N 462.933 4.058 0 1 JIAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)[C@@H]1CCC[C@@H]2CC1 100679358 SBJVGEUWCALWNH-VKGYTVAMSA-N 477.571 4.419 0 1 JIAF CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3cccs3)n2O)c1Cl 103204114 UDTITBJIFNFVSP-UHFFFAOYSA-N 454.957 4.234 0 1 JIAF Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2nc(N3CCOCC3)ncc2[nH]1)C(F)(F)F 103250757 LBBVZEVHJCWQLW-HSZRJFAPSA-N 480.506 4.446 0 1 JIAF O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CCCNC2)c1O)Nc1cccc(F)c1Cl 115477908 ZVDORRYGKFXKJT-SNVBAGLBSA-N 462.330 4.008 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2cccc(C(=O)O)c2)n2c1COCC2)c1ccccc1 143710145 IWDNYWXBWXIDTI-DHIUTWEWSA-N 489.572 4.479 0 1 JIAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(-c2c[nH]cn2)cc1 148518841 USPGHSBOVPOUBA-FQEVSTJZSA-N 496.539 4.290 0 1 JIAF COc1ccc([C@@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1 169334322 YINQEOZMVIHPFU-VABKMULXSA-N 478.549 4.344 0 1 JIAF COc1ccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cc1 169343638 YUFDZPYLDLNSMN-PUAOIOHZSA-N 497.571 4.023 0 1 JIAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)c1 204931886 DSLFANYCHLWMNL-AREMUKBSSA-N 470.997 4.384 0 1 JIAF C[C@H](C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCN(C)CC3)nc2)ncc1Cl 211113776 LTCMPYHWTMXQPF-KRWDZBQOSA-N 479.028 4.452 0 1 JIAF O=C(CO)N1CCC(c2cc3c(-c4nc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1 220287514 CENKJPTXWVLQMH-UHFFFAOYSA-N 495.505 4.353 0 1 JIAF COc1cn([C@H](CCF)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 220707912 UUJSOQRGXUGTOX-HXUWFJFHSA-N 483.883 4.287 0 1 JIAF COc1ccc(C(=O)Nc2cc(Cl)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1 223527930 MSRIEPUHODTAMI-KSSFIOAISA-N 460.815 4.016 0 1 JIAF CN[C@H](C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(-c3ccc(Cl)cc3)s2)n1 226123737 HSAYUWLDZHIRGI-DVOMOZLQSA-N 458.975 4.360 0 1 JIAF CN(C)CCN(C)c1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2 261136244 MCHYSTQTMONBPK-UHFFFAOYSA-N 459.594 4.488 0 1 JIAF Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1 473127436 BQUQVJAHQWKROE-FQEVSTJZSA-N 485.445 4.056 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cccc(C(F)(F)F)n2)C3)c1 473179533 OKJVNCJARKDFAG-RYRKJORJSA-N 457.456 4.062 0 1 JIAF CCOC(=O)Cc1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586955363 WJVQBAAOORRWBC-UHFFFAOYSA-N 477.586 4.390 0 1 JIAF FC(F)(F)c1nc(Cl)[nH]c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc1-2 586970314 WVKJLPHWXCHDET-UHFFFAOYSA-N 456.793 4.048 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@]3(C)C=C(c4ccccc4F)NO3)[nH]c2c1 587158949 ZFFQSUGUEFDLMX-DEOSSOPVSA-N 480.521 4.303 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc([C@@H](N)N=O)cc4[nH]2)cn3C2CC2)C1 587173138 QUHWZGYJJMZTIH-MQNRADLISA-N 489.555 4.060 0 1 JIAF O=C(c1cc2n(n1)C(C(F)(F)F)=CC(=C1CC1)N2)c1c(CO)oc2cc(Br)cnc12 587275476 BSRJSBPLLUQBOI-UHFFFAOYSA-N 481.228 4.387 0 1 JIAF CS(=O)(=O)c1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587361186 SCSQDNQNZHRETK-ILBGXUMGSA-N 484.501 4.054 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2nc3ccccc3c(O)c2C(=O)c2[nH]c3ccccc3c(=O)c21 587395802 UEGNPQHGRMGJTE-GDLZYMKVSA-N 489.487 4.126 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1OC(=O)[C@H]2CN1C(=O)c2ccccc2C1=O 587516535 CXOONYNDPPTTJF-WVXBCFDCSA-N 493.515 4.258 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587765913 FBMDFAYGVQRHHB-MTJJIEKYSA-N 475.402 4.403 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]32)N1 587840595 ZXUHFNFBNGBYJA-ICZBSZHASA-N 488.353 4.341 0 1 JIAF COC(=O)[C@H](N[P@](=O)(OCCN(C)c1cc(=O)oc2ccccc12)Oc1ccccc1)C(C)C 653699874 CEAOHHSATRVVNO-NHOCJEJCSA-N 488.477 4.220 0 1 JIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963176049 MZEFLYLSLGHOJF-QMTHXVAHSA-N 471.785 4.030 0 1 JIAF Cc1nn2cc(Br)cnc2c1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199096 PCFFWCBGUZQHQX-UKRRQHHQSA-N 489.679 4.161 0 1 JIAF Cn1cc([C@]2(c3ccccc3)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cn1 963413400 HJRUKBTUFBWLIK-ABYGYWHVSA-N 476.536 4.345 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CCC[C@@H](c4ccc(Cl)cc4)C2)C3=O)cn1 1772580953 WMGXCCCFAWKKGK-UYAOXDASSA-N 450.970 4.426 0 1 JIAF CCCC[C@H](NC(=O)C(=O)CCCCc1ccc2ccccc2c1)C(=O)NCC(=O)OC(C)(C)C 1772582896 YMHIAFBSKARVCK-QHCPKHFHSA-N 482.621 4.255 0 1 JIAF CCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)c2ncn(C)c2c1 1857639797 QHIABQMELJIYMV-UHFFFAOYSA-N 473.606 4.083 0 1 JIAF c1ccc(N=c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c(N3CCOCC3)n2)cc1 1857772652 DFYNMMZNOMBFKX-UHFFFAOYSA-N 464.533 4.161 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](O)[C@H](C)C[C@]4(OC(=O)C=Cc4ccccc4)C(=O)[C@]23C)C1(C)C 2356393701 QCKPTJDZJCTEOL-ZGXUBXADSA-N 496.644 4.036 0 1 JIAF COc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 593024 AYIJXEKESTYYQK-UHFFFAOYSA-N 474.561 4.047 0 1 JIAF COc1cccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)c1OC 4209097 QRFWMCPDGUFDQN-NZQKXSOJSA-N 454.910 4.401 0 1 JIAF CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1OC 28385392 AYHCLRXGOTYZIO-UHFFFAOYSA-N 463.376 4.173 0 1 JIAF COc1cc(C2=NN(C(=O)Cc3ccccc3)[C@H](c3ccc(O)cc3)C2)c(C)cc1OCC(=O)O 35002971 MGJWOKOTMIGJHQ-QHCPKHFHSA-N 474.513 4.093 0 1 JIAF CCOC(=O)C(C)(C)N[P@](=O)(c1ccc(-c2nc(N)sc2CC(C)C)o1)N1CCCC1 40953827 WMYLXSKMSDGBGZ-SSEXGKCCSA-N 468.560 4.029 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ncc(-c4ccccc4)s3)CC2)c2ccccc21 45286046 YZODHSJHTVOBBD-UHFFFAOYSA-N 468.604 4.155 0 1 JIAF C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)oc1-c1ccccc1 45372284 OHFZZALJMWQCIT-OAQYLSRUSA-N 467.573 4.344 0 1 JIAF COc1ccc([C@H](c2oc(CO)cc(=O)c2O)c2c[nH]c3ccc(Br)cc23)cc1 64559116 GTJKMRMVTFIUAD-FQEVSTJZSA-N 456.292 4.270 0 1 JIAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCC1CCCCC1 82071229 XGEQEKYMBPLJEB-QFIPXVFZSA-N 487.622 4.089 0 1 JIAF CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82086025 KGYRUWISGXAREJ-QFIPXVFZSA-N 497.617 4.059 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1cc(OC)c(OC)c(OC)c1 82144571 WMNKHEIFIACQOC-QGZVFWFLSA-N 494.592 4.361 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82198188 NTIWCXQXSDEPHC-OYUWMTPXSA-N 480.649 4.206 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C2CCCCC2)N(C(=O)c2cnccn2)C1 82198904 PFFKWIWNOVZKHU-GBEXAXCTSA-N 456.631 4.132 0 1 JIAF CC(C)[C@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95678727 RFSXMDVZFWHRJB-GHIUXRNCSA-N 495.664 4.397 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccnc2ccccc12 261121416 JOHIGOPVFHBKPR-HZCBDIJESA-N 486.616 4.464 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299887561 ZBIVGFCBYQILFP-ZHODDXKCSA-N 464.603 4.250 0 1 JIAF O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1cccc(Br)c1 473087436 FKUNEUIRRSVKDT-UHFFFAOYSA-N 462.351 4.007 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(C)nc3[nH]2)cc1 586949234 PWPMLGKYJDEIGA-UHFFFAOYSA-N 468.535 4.150 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(Br)cc(F)c3[nH]2)c1 586951507 PLZKHTALGYHBBE-UHFFFAOYSA-N 489.164 4.335 0 1 JIAF O=[S@@](CCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(Br)cc1 586958611 GWCASNXSPRXCIF-PMERELPUSA-N 486.395 4.125 0 1 JIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2)cc1F 587147788 ROFLYZLGGXCAFV-UHFFFAOYSA-N 471.580 4.461 0 1 JIAF O=C(N[C@H](Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)O)OCc1ccccc1 587202118 FPUKQXVMRXRVEP-OAHLLOKOSA-N 486.244 4.266 0 1 JIAF COc1cc2c3c(c1)O[C@@](CCCN1CCN(c4ccccn4)CC1)(c1ccc(F)cc1)[C@@H](C2)C3=O 587429056 RVBZSQQRJKSFMJ-OUTSHDOLSA-N 487.575 4.475 0 1 JIAF Cn1nc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(Cl)c1C(F)(F)F 587655247 ACBBWGNXHKDZQI-UHFFFAOYSA-N 468.769 4.436 0 1 JIAF CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587736093 YTOZFNNGLNXFEX-PSLXWICFSA-N 478.381 4.194 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587763375 YECQKPLKZOGLOT-LACYOAMESA-N 485.394 4.138 0 1 JIAF CCN(CC)CCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769063 MPGOWZVRNHFPMX-WNSKOXEYSA-N 460.391 4.054 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]32)N1 587836613 AUVQBJMRTFPYPV-CIHWSXFPSA-N 488.353 4.341 0 1 JIAF Cc1nsc2cc(NC(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]3C(=O)NCCCCN3CCCC3)C43CC3)ccc12 653776564 OGBMXKUJMIHJEQ-CBJLPSGESA-N 478.662 4.364 0 1 JIAF Nc1cc2c(cc1Cl)[C@@]1(N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)c1ccccc1C2=O 962761890 HRZQOOQYNSRXGP-REWPJTCUSA-N 456.851 4.404 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cc(Br)cnc1Cl 963151272 STPHXYODCPOIGP-RYUDHWBXSA-N 474.764 4.290 0 1 JIAF Cc1cccc([C@]2(CC3OCCO3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1C 963152115 UEBUIFCJOUJOKV-MHECFPHRSA-N 474.579 4.013 0 1 JIAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc3ccccc3c2)C[C@H]1c1cccs1 1772614935 FDPYNIKVZYREFM-QFIPXVFZSA-N 454.617 4.116 0 1 JIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@]23CCCN2CC(F)(F)C3)cc1F 1772617157 YBWCZNQRUSMBRC-INIZCTEOSA-N 466.938 4.022 0 1 JIAF Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2cc(N3CCCC3)c(O)nc2c1 1857557576 ZMMHHFJGRSMVNJ-UHFFFAOYSA-N 456.568 4.033 0 1 JIAF O=C(O)c1cnc(-c2ccc(OCc3c(Cl)cccc3Cl)c(-n3ccnn3)c2)nc1O 1857607102 LZXVCCVITMMBRN-UHFFFAOYSA-N 458.261 4.014 0 1 JIAF COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC 1911578674 YZNIHXUBUWEUCM-UHFFFAOYSA-N 459.550 4.136 0 1 JIAF CCCC[C@H](Cc1cc[nH]c1)[C@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O 2356368022 KLIKRUSKRHJYRP-BWKNWUBXSA-N 458.599 4.321 0 1 JIAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3cccc(Cl)c3)c(OC)c1)N[C@@]2(CC(C)C)C(=O)OC 36386434 WYPSPHUHPDIWRP-DVAKJLRASA-N 499.007 4.239 0 3 JIAF COc1cccc(CNC(=S)Nc2ccc3c(c2)c(=O)n(C)n3Cc2ccc(F)cc2)c1 61908262 CCPYHQYQKRYOAN-UHFFFAOYSA-N 450.539 4.023 0 3 JIAF C[C@@H](OC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)c1ccccc1 61958684 JTQGZFDCXQWYJW-QGZVFWFLSA-N 478.549 4.282 0 3 JIAF O=C(NCc1ccccc1)[C@H]1C(c2ccc3c(c2)OCO3)=Nc2ccccc2N1C(=O)c1ccco1 103061215 JJADWWCILMQGHB-AREMUKBSSA-N 479.492 4.475 0 3 JIAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764877 IRMKVHOSEAQYJT-NZQKXSOJSA-N 454.542 4.385 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 3985503 TYHUVMCMIRSIAI-KZNIJNHCSA-N 472.560 4.131 0 1 JIAF Fc1ccc([C@H]2C[C@@H](N3CCN(CCN4CCCN=C4S)CC3)c3cc(F)ccc32)cc1 26379135 ORMXDSNFIZOXNW-ISKFKSNPSA-N 456.606 4.151 0 1 JIAF O=C(O)C[C@@H](CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1ccc2c(c1)OCO2 28386594 SNBAIHVFRNLVLR-OAQYLSRUSA-N 467.566 4.280 0 1 JIAF COc1ccc(C)c(O[C@@H](CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)C(C)C)c1 28875033 RFAIVSNIWWKITN-DEOSSOPVSA-N 451.611 4.226 0 1 JIAF C[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 33902969 LSQGWMYMIHQKSA-XFHAOOBSSA-N 480.645 4.041 0 1 JIAF in-vitro COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)N(C)CCN(C)C)cc1)c1ccccc1 34313819 WIXHYLINPBKNTE-QPLCGJKRSA-N 498.583 4.039 0 1 JIAF NC(=O)[C@H]1CCCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1 40424686 WIVNJJUIRLDNAK-IBGZPJMESA-N 473.552 4.193 0 1 JIAF COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCCO 43121551 BLTLXYPXNRPQJN-UHFFFAOYSA-N 452.454 4.385 0 1 JIAF CC(=O)N1CCc2cc(N(C)C(=O)c3cc4c(Cc5cccc(C)c5)n[nH]c4cc3O)ccc21 43178046 QXDOFODOUMGWPE-UHFFFAOYSA-N 454.530 4.353 0 1 JIAF CCCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144076 APOCJCRSLPUKSZ-CALCHBBNSA-N 456.587 4.500 0 1 JIAF CCCCCNc1ncnc2c1nc(-c1ccc(C(=O)OC)cc1)n2CC[C@@H]1CCCN1C 82186345 NVHKERVEGDWPSX-FQEVSTJZSA-N 450.587 4.366 0 1 JIAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187000 CPRNJUQPKSLVLH-UHFFFAOYSA-N 458.541 4.300 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 82213141 HLOQNTXVIUQWGV-UPUFRYDGSA-N 455.643 4.162 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95686850 JUZVPPUEGZDEJT-BERHBOFZSA-N 495.664 4.474 0 1 JIAF CC(C)N1C[C@@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)Oc2c(C(=O)Nc3ccncc3)cccc2C1=O 95872372 RPKZJZDDRMRWJS-GCJKJVERSA-N 496.608 4.449 0 1 JIAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 95899343 AGXPDRNZBVDYJK-GRTAZNFBSA-N 479.577 4.164 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC(C)C)[C@@H]4CCOC4)c(OC)nn23)c(OC)c1 96172571 VNSMGSGMKZTADV-QGZVFWFLSA-N 475.611 4.486 0 1 JIAF CCc1nnc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc(OC)cc2)s1 100703907 PUMCLCZRNASWIU-UHFFFAOYSA-N 492.586 4.384 0 1 JIAF Cc1ccccc1C(=O)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2 101396368 FXMOFUZAQBXAET-KKAKYAENSA-N 458.602 4.101 0 1 JIAF COc1cc(O)c2c3c1-c1oc4c(/C=C(\O)C(C)(C)O)c(O)cc(O)c4c(=O)c1C[C@@H]3C(C)(C)O2 101573693 SANABEXHOAVUFX-MSBCHBQFSA-N 482.485 4.066 0 1 JIAF c1cc(-c2c(-c3nc(-c4ccc(Cn5cnnn5)cc4)no3)cnn2C2CCCCC2)ccn1 114612440 BDEVWHBNIVXJNV-UHFFFAOYSA-N 453.510 4.202 0 1 JIAF Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n([C@@H]3CCC(F)(F)C3)n2)cc1OCC1CC1 146508022 YYMPPNLAYCTNBR-LJQANCHMSA-N 473.568 4.255 0 1 JIAF Cn1cc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2OCC2CC2)c2cc[nH]c2c1=O 146742428 KCKGDSCWGWLTQA-UHFFFAOYSA-N 467.522 4.262 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 169349704 HGXDYBCPHNQUIY-JXHHNEAKSA-N 452.554 4.153 0 1 JIAF COc1ccc(CC[C@]2(C3CCCC3)CC(=O)[C@H](Sc3nncn3C)C(=O)O2)cc1Cl 169719629 WBLOUPCWOKXTFQ-SIKLNZKXSA-N 463.987 4.016 0 1 JIAF Cc1cccc(C)c1N1C[C@@](O)(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1=O 198449042 DLHQNZADUHNSLA-LJQANCHMSA-N 460.374 4.448 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@@H](C)N2CCSCC2)[C@H]1c1ccccc1 253779014 LIIJRQRLWNVHMV-YVOHCJEVSA-N 482.646 4.306 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C5(c6ccc(O)cc6)CC5)[nH]c4c3)cc2)CC1 586898996 PVSVVRXKRXUOEH-UHFFFAOYSA-N 481.600 4.348 0 1 JIAF CC1=C(c2ccc3nc(-c4cccc(S(=O)(=O)N(C)c5ccc(C)cc5)c4)[nH]c3c2)NNC(=O)C1 586930849 IDRHGYGVMBWSMX-UHFFFAOYSA-N 487.585 4.119 0 1 JIAF Cc1c(Br)cnc2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c12 586944449 RBGWCCOTPSHSDM-UHFFFAOYSA-N 477.409 4.278 0 1 JIAF CC(C)COc1cc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2cc1Br 586949828 BSWCSCBSSOFSOK-UHFFFAOYSA-N 452.374 4.323 0 1 JIAF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3c(O)ncnc3[nH]2)cc1 586962541 FXBANDARVZSASX-INIZCTEOSA-N 459.572 4.345 0 1 JIAF O=C(O)CCNC(=O)CC[C@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375329 MPFTZVPEZZSXDG-ILBGXUMGSA-N 483.517 4.218 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@H](OC(C)=O)[C@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1 587408779 OGNGRNDACBPZTA-IZZNHLLZSA-N 465.502 4.357 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587518238 DDMJNCPWJWJBNC-NIDHPJLVSA-N 455.551 4.230 0 1 JIAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc2N1 587658296 KBNWMWIIJRNBQR-SGTLLEGYSA-N 471.414 4.395 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(C[C@H](N)C(=O)O)cc2)N1 587745023 IZRPWQXFNHQLFP-DIUWLVJMSA-N 483.381 4.369 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccccc1F 1772614183 JTPNNVKINKDWPE-JOCHJYFZSA-N 480.565 4.173 0 1 JIAF O=C(Nc1cccc2ccccc12)c1cccc([C@H]2CS[C@@H](S(=O)(=O)N3CCOCC3)C2)c1 1772638450 UGOLGKYDDBTPAP-QPPBQGQZSA-N 482.627 4.301 0 1 JIAF O=C1COc2ccc(C(=O)N3c4cc(CC5CCCCC5)c(F)cc4OC[C@@H]3CCO)cc2N1 1857549421 CBUBLNUCASPVJQ-IBGZPJMESA-N 468.525 4.070 0 1 JIAF Cc1ccccc1CN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356686140 UIEXIZFKSWMEAY-XQUALCHDSA-N 471.523 4.161 0 1 JIAF COc1ccc(C=CC(=O)Nc2ccc(C(=O)NC[C@H]3CCCN4CCCC[C@H]34)cc2)c(OC)c1 2356733399 SHHXVPUYTPTORY-RCZVLFRGSA-N 477.605 4.350 0 1 JIAF Cc1cccc(C)c1NC(=O)[C@]1(C)CSCC(=O)N1C1CCN(Cc2ccccc2)CC1 199230566 FRVVNXSUPGHKQQ-SANMLTNESA-N 451.636 4.241 0 3 JIAF COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N(C)C)cc1OC 772656 QBYNCQGIKIGBHD-IEBWSBKVSA-N 467.747 4.300 0 1 JIAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)c(OC)c1OC 774048 SFRWXMQAAUCMQZ-BEFAXECRSA-N 484.549 4.180 0 1 JIAF O=[S@](Cc1nccc(OCC(F)(F)F)c1OCC(F)(F)F)c1nc2cscc2[nH]1 13448812 AGSZQXDSBDPYMH-LJAQVGFWSA-N 459.393 4.209 0 1 JIAF CNC(=O)Cn1c2c(c3ccccc31)CCN(CCCC[C@]13CCCc4cccc(c41)NC3=O)C2 13473739 WTHVGNDEIMLIHE-LJAQVGFWSA-N 470.617 4.142 0 1 JIAF CCCc1c(C(=O)O)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 13861620 HSWSAHPFCNXOBR-UHFFFAOYSA-N 453.495 4.257 0 1 JIAF O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22925298 GJDQYWYMCFMZIM-HHHXNRCGSA-N 466.572 4.292 0 1 JIAF Cc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3 29127443 IMFZWBPHAPCFAZ-UHFFFAOYSA-N 454.625 4.280 0 1 JIAF COc1noc2c(C)cc(/C(=C\CCN3CCOC3=O)c3cc(C)c4on(C)c(=O)c4c3)cc12 36476125 ALAINYAPRRKJAS-NGYBGAFCSA-N 463.490 4.172 0 1 JIAF COc1cc2nc(N3CCC(CNC(=O)c4cc5ccccc5s4)CC3)nc(N)c2cc1OC 45168232 IYCGRZDSILDNMH-UHFFFAOYSA-N 477.590 4.090 0 1 JIAF c1cc(CN2CCN(CCN3CCOCC3)CC2)cc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 45201178 DYMVENUFJZHMAK-UHFFFAOYSA-N 481.644 4.347 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4ccccc4C(F)(F)F)CC3)c2c1 45201416 JHDGISUUXHEDDB-DEOSSOPVSA-N 489.538 4.429 0 1 JIAF CCN(Cc1ccccc1)c1nc(NCCCN2CCCC2=O)nc(Oc2ccc(OC)cc2)n1 82067007 IJFCRYQUJWULRA-UHFFFAOYSA-N 476.581 4.123 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccccc2C)n1 82073113 LGEQNUSNCXTELC-QHCPKHFHSA-N 454.615 4.273 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CCCN2CCCC2=O)cc1 82179177 POPQFESXFVYGDP-UHFFFAOYSA-N 498.587 4.213 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2cc(O)cc(O)c2)cs1 82193942 BTTPLTMRZPRNAR-QRWLVFNGSA-N 457.600 4.300 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C 95691884 SWHZQECMUFTZAT-FHAGJXEFSA-N 467.610 4.155 0 1 JIAF OC[C@@H]1C[C@@]2(c3ccccc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 101035769 PLOFBQMQAHOQHM-OXMFBNLJSA-N 462.512 4.244 0 1 JIAF Cc1ccc(-n2nc(C(C)(C)C)cc2CNC(=O)[C@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1 113489338 HTECDRIENZANGA-QGZVFWFLSA-N 486.613 4.409 0 1 JIAF Cc1nnc([C@@]2([C@H]3CCCO3)N[C@@H](c3nc(-c4ccc(F)c(C)n4)c[nH]3)Cc3c2[nH]c2ccccc32)o1 169702929 WOVWSFKNIFKOFZ-CIXCFARBSA-N 499.550 4.402 0 1 JIAF CCc1ccccc1[C@H]1CCc2cc(Oc3ncc(C(=O)NCCN4CCNC4=O)s3)ccc2O1 169710704 GPENRXSCCLMDGX-JOCHJYFZSA-N 492.601 4.319 0 1 JIAF CCN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncnc1 224399763 IWBQXLYTXYFIPH-UHFFFAOYSA-N 463.485 4.221 0 1 JIAF O=C(C[C@@H](O)C(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261112237 IGLZWQUSQYHTJF-LYHRCORUSA-N 468.560 4.179 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C(C)(C)C)nc5[nH]4)nc3n2)cn1 587131009 SWPQFSPXCBJRCE-UHFFFAOYSA-N 465.512 4.299 0 1 JIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c(F)c2)c1 587147463 OISWVOWOKDLRDL-UHFFFAOYSA-N 472.476 4.498 0 1 JIAF N[C@@H](N=O)c1ccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587204945 VNDWZYHKWLGGBI-VWNXMTODSA-N 487.516 4.388 0 1 JIAF CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327120 FBCDBAMYWUWDOI-IFMALSPDSA-N 495.450 4.244 0 1 JIAF NC(=O)Cc1cccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1N 587341249 YDKGQNZNXABYCH-LITSAYRRSA-N 482.511 4.444 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(=O)N(c2cccc(C(F)(F)F)c2)N=C1C(=O)OC 587464090 IFJAATUXGQRIOE-QHCPKHFHSA-N 490.434 4.033 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(C=C(CSc3nnnn3-c3ccccc3)OC=C1OC)CC2=O 587493165 QXAVIHXOGIXISR-RUZDIDTESA-N 492.557 4.219 0 1 JIAF CCn1cc(-c2cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)no2)c(C)n1 587657383 VEKSCYJGXNEVMP-UHFFFAOYSA-N 461.428 4.210 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587697790 PAHFEZRMOPIDTD-GIPWTMENSA-N 454.723 4.417 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)c(N)c12 587747759 RSOFHMLBDNTZLH-APXPCNQMSA-N 481.321 4.239 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 587840995 OPWRYYYVNTVIAK-BIBXISHDSA-N 465.344 4.119 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc(=O)c2c(C)cc(C)nc2n1CCOC 587866481 LFARNFXXZCJLPK-UHFFFAOYSA-N 487.482 4.325 0 1 JIAF CC(C)(CC(=O)O)Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587955522 MAXLDESZNXDTJQ-UHFFFAOYSA-N 455.458 4.426 0 1 JIAF c1ccc(N2CCN3[C@H](Cc4ccccc4[C@@H]3c3c(N4CCOCC4)nc4ccccn34)C2)cc1 962646472 UQZAJDWZQACJOP-SHQCIBLASA-N 465.601 4.007 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962704194 UTPKLKKWTQMJDV-WMZHIEFXSA-N 481.442 4.092 0 1 JIAF Cc1ccnc([C@]2(c3ccccc3I)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962900338 PVBQDUSNOHDDFZ-UGKGYDQZSA-N 488.300 4.025 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1c[nH]c2ncc(Br)cc12 963138480 HXRVTTYRERQDEC-KBPBESRZSA-N 479.356 4.118 0 1 JIAF Cc1cc2c(cc1O)[C@](c1cccc(Cl)c1)(c1ccc(C3OCCO3)s1)N[C@H](C(=O)O)C2 963522020 DOTZYSZUYURMKQ-MHECFPHRSA-N 471.962 4.352 0 1 JIAF C[C@H]1OC2(CCN(CCc3ccccc3F)CC2)CN(c2ncccc2C(F)(F)F)C1=O 1857581326 FDTFECQDLRIBOA-MRXNPFEDSA-N 451.464 4.069 0 1 JIAF CCC[C@H]1c2cc[nH]c2C=C(CN=c2cc[cH-][nH]2)[C@H]1C(=O)CC(=O)CCc1ccc(O)c(OC)c1 2356303295 QHHCHKUULWDPLN-RBISFHTESA-N 474.581 4.435 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](C2=CN[C](N)C=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356824343 NXKGJIMLMTUZTG-UIFDUCBYSA-N 461.538 4.026 0 1 JIAF Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CC1 17824776 OMXQUJNOBTYZLM-BGYRXZFFSA-N 495.649 4.169 0 3 JIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 769105 WZTWVKAHHUKNIB-XJUOHMSHSA-N 453.970 4.340 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4154524 BLUWVZBENGBKET-NMVJMZGASA-N 463.578 4.085 0 1 JIAF O=C(NCCCN1CCC(Cc2ccccc2)CC1)[C@H]1CCC(=O)N1Cc1ccccc1Cl 8813110 OADMKVRNDMOMGF-RUZDIDTESA-N 468.041 4.292 0 1 JIAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@H]([C@@H](OC(C)=O)C(C)(C)OC(C)=O)CO2 14677104 IOELSRBWPWTRTK-CRICUBBOSA-N 466.486 4.218 0 1 JIAF biogenic COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N12 15953982 RHVWBFNMFCNXLA-YWEHKCAJSA-N 483.543 4.243 0 1 JIAF biogenic C[C@@H](CN1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1F 22930991 HXRYYKGJFXZVSL-FPOVZHCZSA-N 464.564 4.190 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2Cl)O1 28974605 MSPPZPYVSZJBNK-CAMPQQCRSA-N 458.242 4.061 0 1 JIAF COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCO)c1 29489637 HPVSUEYVMGRIIR-UHFFFAOYSA-N 462.593 4.468 0 1 JIAF Cc1ccccc1C(=O)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1 40394855 FSFHENORZFDCAB-UHFFFAOYSA-N 452.986 4.233 0 1 JIAF COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1 40410818 UKKOTZUVQBTYJI-YQJFHSMKSA-N 487.379 4.133 0 1 JIAF CN(C)C12C[C@H](c3ccccc3)C([C@H](OC(=O)CCN3CCC(O)CC3)C1)[C@H](c1ccccc1)C2 40918737 BSRAWBYCTCKUOT-RJQACXNGSA-N 476.661 4.427 0 1 JIAF Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1 45324441 MNEBZNQCRKVFDV-UHFFFAOYSA-N 459.631 4.428 0 1 JIAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccncc2)no1 49090055 DWVNKZJYXAUGJZ-LXKWBGADSA-N 473.554 4.455 0 1 JIAF CC(=O)N1CCN(CCCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 66259104 BLHCFAVETBBSOU-UHFFFAOYSA-N 482.669 4.490 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82086216 ZTWSWDMTPFNDMT-OAQYLSRUSA-N 496.633 4.085 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 82213317 OEKJEDIUQZVCJJ-JRHBRUHHSA-N 492.660 4.156 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@@H](c2cccc(Cl)c2)C(C(=O)O)=CN1 84653015 CDAMGKMVUXMGDT-OSICKASQSA-N 469.921 4.125 0 1 JIAF CCN1CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 95557791 HKCCVEZCHYRSPJ-RUZDIDTESA-N 472.593 4.147 0 1 JIAF COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(Cl)c1 96271881 OHKLHXMRSPNFAH-UHFFFAOYSA-N 452.644 4.168 0 1 JIAF CCOC(=O)c1c(-c2cc3cc(OC)ccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC 96928598 MMGNJFNHOGBLLB-UHFFFAOYSA-N 462.458 4.008 0 1 JIAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cc2F)CC1 103225257 MRXWAOJWXFRSQV-XMMPIXPASA-N 477.584 4.485 0 1 JIAF C[C@]1(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)COCC1(F)F 113657284 IAYMQIFBCQYYCB-QGZVFWFLSA-N 480.796 4.383 0 1 JIAF CC(=O)N1CCC[C@H](CNc2cccc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)n2)C1 115456843 HTJYHEWVSQAGNH-QRVBRYPASA-N 457.022 4.149 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 169289837 URWDYRQKPWUVAP-QAFWTJKCSA-N 489.656 4.117 0 1 JIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2C[C@@H]1OC(=O)c1ccc(OC(F)(F)F)cc1 169349990 LBCBXCCEOZOZBZ-XAKZCVKDSA-N 454.441 4.170 0 1 JIAF Nc1ncnc(N2CCN([C@H](CN3CCCCC3)c3cccc(F)c3)CC2)c1-c1ccc(F)cc1 219318151 PZJIROPGHLJDJY-XMMPIXPASA-N 478.591 4.353 0 1 JIAF C[C@@H](CNS(=O)(=O)c1ccc(OC(F)F)cc1)c1ccc(NC(=O)c2ccncc2)cc1 230567005 MALHKFAJHOWPKW-HNNXBMFYSA-N 461.490 4.017 0 1 JIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2cccnc2F)nc1F 299868168 RBPRSPHHAIPMOL-DEOSSOPVSA-N 461.403 4.317 0 1 JIAF CN(C)CCCNc1nc(N2CCNCC2)nc2cc(-c3ccc(C(F)(F)F)cc3)sc12 473088441 NYGUXRSMMQTXCR-UHFFFAOYSA-N 464.561 4.150 0 1 JIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1 586932293 ZUXKEZWORICZKY-UHFFFAOYSA-N 478.290 4.174 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(C(F)(F)F)ncc2[nH]1 586935812 JADZIIBYTSFRHN-CYBMUJFWSA-N 458.531 4.366 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Br)cc(F)c2[nH]1 587000558 QOZARRRGKJDGGG-UHFFFAOYSA-N 469.108 4.195 0 1 JIAF Nc1cc(F)c(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1N 587136904 YNXLNRADSZIYGQ-UHFFFAOYSA-N 465.432 4.353 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(Cc3ccc(NC(=O)c4cnoc4C)cc3)nc2c1 587245201 PZANHCIIIBTUHY-UHFFFAOYSA-N 469.295 4.252 0 1 JIAF COC(=O)c1cc2nc(Cl)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2n1C 587551636 HUWYISLUXADCSD-UGKGYDQZSA-N 464.861 4.422 0 1 JIAF COc1cc(Cl)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587702346 YQOOAYOHZQXNEM-DYBLOJMWSA-N 458.711 4.337 0 1 JIAF CCOC(=O)[C@@H]1CCC(=O)[C@H]([C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)C1 587710585 SYFPKFNXHGHLRU-UECKCYCWSA-N 480.296 4.429 0 1 JIAF COc1cc(I)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587739254 UWFLQVAQVMXMBO-VPTHRUTESA-N 477.115 4.220 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)OC=C2OCc2ccccc2)N1 587828925 BBPOEGCPGTVBPA-XMHCIUCPSA-N 460.299 4.375 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1 587867595 KWZVOAXFFHTTPR-ZDUSSCGKSA-N 473.407 4.495 0 1 JIAF Cc1ccccc1[C@@]1(CN2CCOCC2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962633958 HMMVBPFXCDARBD-FIBWVYCGSA-N 453.630 4.318 0 1 JIAF Cc1cccc2nc([C@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c(Br)n12 962693299 ACUFRLHXPZPALO-ZFWWWQNUSA-N 472.236 4.251 0 1 JIAF COc1cccc([C@@]2(C[C@H](C(=O)O)c3ccc(F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962763445 KNJJWHPXTGVWDR-WDZJFXIESA-N 467.468 4.074 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)C4CCOCC4)c(Cl)c3C2=O)c(O)n1 1772580420 GJPUEPDRSRFYRD-IBGZPJMESA-N 479.404 4.412 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCC2)c(-c2ccc(CO)nc2)c1 1772628851 CYTHNYJYTSDEQS-UHFFFAOYSA-N 458.440 4.387 0 1 JIAF COc1ccc([C@H](C(=O)Nc2ccc3c(c2)CCC3(C)C)N(C)C(=O)c2ccc(O)nc2)cc1 1857646112 HBPLCOVCXZOVDN-XMMPIXPASA-N 459.546 4.472 0 1 JIAF CC1(Cn2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)cn2)COC1 1911583575 QFZPBPYLDQVEKG-UHFFFAOYSA-N 450.543 4.276 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@H](C)C(=O)O)C3=O)C[C@H]1O 2356719575 BOUSMZVXESTZFC-VPWUQYKFSA-N 457.567 4.349 0 1 JIAF CC[C@H](CC[C@@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC1CCCCC1 2356778939 HWDNZMVHDRITLB-HUVFLSCGSA-N 491.673 4.269 0 1 JIAF COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72129971 GEXONMIUVXRBLQ-MLOZSTENSA-N 480.616 4.150 0 3 JIAF COc1ccccc1CC(=O)N(C)C[C@H](c1cccc2c1OCO2)N1CCC(N2CCCCC2)CC1 13835157 APNBVGOWKCRABK-RUZDIDTESA-N 493.648 4.116 0 1 JIAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(O)cc21 15150958 HGQNZTBYUKKJLH-BWPZPKMVSA-N 452.595 4.337 0 1 JIAF biogenic CN(C)CCN(Cc1cccs1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1 20581055 AFPCIGNEJWZJGE-UHFFFAOYSA-N 465.544 4.236 0 1 JIAF CC(C)(C)[C@H](NC(=O)OCCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1 28571848 RWUSOKGVCNRFRC-FCHUYYIVSA-N 458.505 4.065 0 1 JIAF Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2n1 40395032 NMKYEOUHRCBONQ-UHFFFAOYSA-N 466.973 4.027 0 1 JIAF CN1CCN(CC(=O)O[C@@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 40878112 OUNJNJICLLAMIU-JTCDRLLYSA-N 487.688 4.362 0 1 JIAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2[nH]1 40894586 OBDRJPIPOOAEED-XMMPIXPASA-N 466.497 4.327 0 1 JIAF CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCN(C)C2=O)cc1 45351758 XBEFXEPSOIGYMK-UHFFFAOYSA-N 491.573 4.078 0 1 JIAF CN(CCCO)c1nc(-c2cccc(NC(=O)Nc3cccc(Cl)c3)c2)nc2c1ncn2C 49785277 UBPUPMDADODRPJ-UHFFFAOYSA-N 465.945 4.146 0 1 JIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cccc2cccnc12 82158384 QOYMBQWRJBAHPY-UHFFFAOYSA-N 460.490 4.426 0 1 JIAF Nc1ccccc1CNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181834 KAGZHHUAZWHDJE-RUZDIDTESA-N 490.648 4.327 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82190174 XDOGLTTUPVUFQK-IBGZPJMESA-N 476.606 4.438 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)c2cccnc2SC)C1 82198243 KVQFWZWMOZMTAX-RRPUWOKSSA-N 469.651 4.341 0 1 JIAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@@H](C(C)C)N3)cc1 82206355 IDRPGFPHDCNVCY-DEOSSOPVSA-N 498.583 4.060 0 1 JIAF COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNCC(C)(C)C)c3)nc2)cn1 84672051 JAVIYDHOJXAHKO-UHFFFAOYSA-N 454.596 4.305 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(Cc1cccc(OC)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95793860 JKSDMDQOMRFAHL-DEOSSOPVSA-N 477.605 4.005 0 1 JIAF Cc1[nH]c2c(c1Cc1ccccc1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 100794355 PTRLFMOZDQWPIS-XVVVQISBSA-N 468.597 4.319 0 1 JIAF CCCCc1nc2ccn(C(=O)OC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 103197466 ONIVDHBOCVXQHH-UHFFFAOYSA-N 483.532 4.051 0 1 JIAF CCn1nccc1[C@@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1 117515089 GVMSUJSBSQRWGH-CQSZACIVSA-N 472.471 4.127 0 1 JIAF Cc1cccc(NC(=O)N2CCC([C@@H](NC3CCC(c4c[nH]c5cccnc45)CC3)C(N)=O)CC2)c1 168043594 LGICKRCRPZXESW-BPOAOHNVSA-N 488.636 4.285 0 1 JIAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)[C@H]2C2CCCCC2)cc1 169694861 MTFCHTQRYHVELT-GOTSBHOMSA-N 473.529 4.417 0 1 JIAF CC(C)c1ccccc1S[C@H]1C(=O)C[C@](CCCC(=O)N2CCNCC2)(c2ccccc2)OC1=O 169721699 LMPVWKYAIVRTNI-XTEPFMGCSA-N 494.657 4.284 0 1 JIAF Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c(C(=O)N(C)C)c3O)c(=O)c2=O)[C@@H]2CCCS2)o1 207401291 BIVKRDOOTZFPRA-RDJZCZTQSA-N 489.981 4.037 0 1 JIAF Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1 218662460 GSHVOYWQLKOCLX-KBXCAEBGSA-N 462.806 4.266 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)cc2C(F)(F)F)no1 221669601 UXGRUBLQGMQKGE-GPCCPHFNSA-N 498.849 4.078 0 1 JIAF CC(C)(C)NC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1 223388643 HAIWWWXCVCHQMM-SANMLTNESA-N 473.617 4.406 0 1 JIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299887402 YUAUKBDSWYGACQ-ZQBYOIRZSA-N 465.337 4.060 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C5\OC(=O)c6ccccc65)[nH]c4c3)cc2)CC1 586906792 RFYSGQNTMSEVQH-ONUIUJJFSA-N 493.567 4.231 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(Br)c(C)c2[nH]1 586946434 QAYZVQMUKVVQIR-CQSZACIVSA-N 464.385 4.067 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587140367 DUBJJOQVZMSQDG-QFIPXVFZSA-N 494.036 4.173 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5Cc6cc(F)ccc6O5)[nH]c4c3)cc2)CC1 587174513 QBDAPDBXBLAIHM-SANMLTNESA-N 485.563 4.378 0 1 JIAF CCOC(=O)C[C@]1(C2CN(C(=O)OC(C)(C)C)C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350429 ZHSOXNFSRYAQOO-WNCULLNHSA-N 499.535 4.449 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@@H]1c1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCC1OCCO1 587651325 QMYBHGXCLFFTBE-HXUWFJFHSA-N 478.611 4.339 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)N(C)C)c(Cl)c2)N1 587692668 HTACULTUJDHHAJ-BIBXISHDSA-N 455.755 4.332 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCC(C(N)=O)CC2)(c2ccc(Cl)cc2)N1 587705219 XQLPRZLTLMEKNJ-PSLXWICFSA-N 494.836 4.217 0 1 JIAF COc1ccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587739640 BUUZEOAWOCTEDH-QKVFXAPYSA-N 451.336 4.384 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCCCC3)nc3ccccn3c2=O)N1 587796091 PEOQFVSUUCBTRL-SPLOXXLWSA-N 471.374 4.210 0 1 JIAF Nc1cc(Cl)ccc1[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962631558 LCYUAOLHEDHFJD-GDBMZVCRSA-N 454.754 4.226 0 1 JIAF Nc1cc(F)cc([C@@]2(c3c[nH]c4ncccc34)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962771067 UWTGYHQFAKMCPT-NFBKMPQASA-N 454.427 4.222 0 1 JIAF O=C1c2ccccc2[C@@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(CO)ccc21 963193536 KFTBBPRWCSXZMZ-NTKDMRAZSA-N 487.861 4.286 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cc(F)cnc1OC)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796400 PKQCGFHRIAHXIP-XMMPIXPASA-N 489.503 4.085 0 1 JIAF CN1CCc2cnn(C)c2[C@]1(C[C@@H](NCc1ccc(F)cc1)C(=O)O)c1ccc(C(C)(C)C)cc1 963956299 VOYKAJPVTXSSKA-YWEHKCAJSA-N 478.612 4.221 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC(CO)C2)cn1 1772573338 ZNWUIWJJYLQBEA-UHFFFAOYSA-N 458.440 4.031 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 1772593611 UWKZMVMWPDEHIV-ALFLXDJESA-N 454.452 4.263 0 1 JIAF COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(Cl)cc2)c1 1857568763 XRUVLDILTYCIKH-UHFFFAOYSA-N 456.955 4.298 0 1 JIAF CC(F)(F)c1nc(-c2nc(=N[C@@H]3CCC(F)(F)C3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)cs1 1857768905 OMZLJEXLAIMEOS-AOOOYVTPSA-N 466.455 4.150 0 1 JIAF CC(=O)O[C@@H]1[C@H](C)C=CC(C)(C)C(=O)C[C@H](O)C(C)=C[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]21O 2356604757 FXSRXIVXXGEOIQ-UDGUMJJZSA-N 498.616 4.029 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)[C@H](O)C[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@@]4(C)O)[C@]1(C)CC3 2356873288 ZEAHJLBPUIFXLS-CFESBBROSA-N 496.644 4.401 0 1 JIAF CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1 34131588 ZGLLIZLLTTYVMV-APWZRJJASA-N 450.354 4.293 0 3 JIAF O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2cccc3cccnc23)on1 61930075 GWIXXQDBIPWURY-OAQYLSRUSA-N 494.548 4.208 0 3 JIAF C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1)c1ccccc1 2498884 RWGKACZXYXFVIS-CRAIPNDOSA-N 493.448 4.278 0 1 JIAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@@H]2C[C@@H]2Cn2oc(=O)[nH]c2=O)c1 13558145 KRSLIGYAOXNGIZ-APWZRJJASA-N 487.434 4.495 0 1 JIAF CN1C(=O)[C@H](NC(=O)Cc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21 13606602 IJFMZQROJLSANA-HSZRJFAPSA-N 452.341 4.492 0 1 JIAF CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1OCC1CCCC1 13611157 WQZZLIXMWSYLBJ-UHFFFAOYSA-N 474.579 4.237 0 1 JIAF COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ncccc43)cc1)cn2C(=O)N(C)C 13776683 KCWCOGVBWLHLQC-UHFFFAOYSA-N 495.539 4.290 0 1 JIAF O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1 28870277 NZDIBDNGFSKVTN-UHFFFAOYSA-N 471.548 4.099 0 1 JIAF O=C1CC[C@](c2ccc(F)cc2F)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 40957173 BJFMBQBPMWUGFF-HSZRJFAPSA-N 477.349 4.314 0 1 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553332 LCLNJSHWCYQRLT-QPKAUWPPSA-N 493.714 4.192 0 1 JIAF biogenic COc1ccc([C@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=C3S[C@@H](C)C(=O)N32)cc1OC 49113282 MHNGKGYICJWOTJ-RWGOJESNSA-N 450.560 4.268 0 1 JIAF CN(C)Cc1ccccc1NC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21 72177108 QYBPUPFDTHAXQO-QFQXNSOFSA-N 483.616 4.324 0 1 JIAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](CC1CCCCC1)N2 82204868 SJGQDLIXWAOGKA-QFIPXVFZSA-N 478.568 4.280 0 1 JIAF COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3C(=O)O)c2c1 95572649 OBQBIMNTUMZYOU-FHZYATBESA-N 470.591 4.465 0 1 JIAF O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)c(F)c1 95576150 AJRQMVCEFKRUBB-IBGZPJMESA-N 458.530 4.063 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(F)F)cc21 96282251 NRJKMGNHNLAJCS-RJGXRXQPSA-N 496.545 4.463 0 1 JIAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(C2=NC=NC2)cc1 100623468 ZLFFJRNFTPPTBC-UHFFFAOYSA-N 454.917 4.405 0 1 JIAF C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@@H](C)N(C)c4cc(F)cc(F)c4)c3o2)CCO1 116734608 FFFIZTNOGITGLI-HZPDHXFCSA-N 485.531 4.196 0 1 JIAF CCN(C)C(=O)c1cc([C@@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1 116739782 COYPNKZCINCUIP-OAHLLOKOSA-N 471.504 4.173 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@@H]1c1ccccn1)CC2 144885597 RABZYFCXJPLZHE-PZJWPPBQSA-N 460.505 4.212 0 1 JIAF COc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)cc23)ccn1 147794136 NCESPKIIXIBQOV-HXUWFJFHSA-N 459.525 4.167 0 1 JIAF COc1c2c(c3ccoc3c1OC)OC(=O)[C@H]1[C@@H]3C(=O)Oc4c(c(OC)c(OC)c5occc45)[C@@H]3[C@@H]21 169493228 LRROJPIKHKKOOJ-AAVRWANBSA-N 492.436 4.165 0 1 JIAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 169637820 YATGOOKAKMOJRD-VSMZHVHMSA-N 458.639 4.300 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696337 QTJOJPURCJCXBX-BJKOFHAPSA-N 476.529 4.174 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3cccnc3C(N)=O)cc2)s1 169696681 RJDBRBVWSBBYEE-JTHBVZDNSA-N 475.570 4.106 0 1 JIAF CC(=O)N[C@@H](C(=O)N(C)[C@H](C(=O)N/C=C/c1c(CC=C(C)C)[nH]c2ccccc12)C(C)C)C(C)C 200558674 QKRDCXNLINQVQN-QLRMLEDJSA-N 480.653 4.407 0 1 JIAF COc1cnc2ccc(=O)n(CCN3CCC(c4nc5ccc(C(F)(F)F)cc5[nH]4)CC3)c2c1 219127381 WFBIDTFPRPTEMD-UHFFFAOYSA-N 471.483 4.180 0 1 JIAF CC(=O)OC/C=C(\CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@H](C)C(=O)[C@H](OC(C)=O)C[C@H]12)COC(C)=O 238781343 MTWFPXOBKQPJJZ-BUSHPPCMSA-N 464.599 4.419 0 1 JIAF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C 299873143 UWGRWFCLGQWKPR-COTRZGCLSA-N 478.576 4.326 0 1 JIAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc4ccccc4cc3[nH]2)cc1 586933046 JDTZSKJAAYQPAP-UHFFFAOYSA-N 484.537 4.460 0 1 JIAF CSc1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586951919 BIBLWUHQROEHGF-IBGZPJMESA-N 476.624 4.138 0 1 JIAF CN(C)CCOc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959990 MBIMMMRITMFANL-GLYQVZKVSA-N 468.623 4.198 0 1 JIAF O=C1c2ccccc2-c2cc(-c3ccc(OCC(=O)N4CCOCC4)cc3)nc3cccc1c23 587107248 QGGLUZXLWIQJGI-UHFFFAOYSA-N 450.494 4.351 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)nc2c1 587132163 LPZFLHLFPLFJFS-LLVKDONJSA-N 474.302 4.472 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587141001 MCSAHLPAHXDCDN-GFCCVEGCSA-N 465.860 4.182 0 1 JIAF CC(=O)N1CCc2c(sc(N)c2[C@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)C1 587415444 SHLLBBKXRAIXID-AREMUKBSSA-N 461.587 4.343 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1O 587536803 WRHDDEZRMOEIRB-RRPNLBNLSA-N 474.465 4.108 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547226 LFFBGGGDYZIDLQ-SQJMNOBHSA-N 466.873 4.425 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1-n1c2nc2ccccc2c1=O 587587697 HKSQAYYEWWCPJD-LXFBAYGMSA-N 460.445 4.310 0 1 JIAF COc1nccc(I)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587738326 MVFFOUIPEDKVTN-GLEZIHRCSA-N 477.115 4.220 0 1 JIAF Cc1c(I)cnn1C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587739782 VVHOAOGOAJWQPZ-FVMDXXJSSA-N 478.147 4.147 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)C[C@H](c3ccccc3)[C@@H]2n2cncn2)N1 587757632 HECJZQMWWZFXQJ-VLCIQMGPSA-N 469.358 4.297 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587764134 OKHIEICYLXFHMW-VERVWZFWSA-N 474.330 4.169 0 1 JIAF Cc1cc([C@]2(CC(=O)C(F)(F)F)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(C)o1 962636878 KCFYVGNUBBQKBB-PKTZIBPZSA-N 460.452 4.308 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3ccc(I)c(F)c3)N12 962677443 ZTBUVFIMKXOOEZ-NQIIRXRSSA-N 476.289 4.167 0 1 JIAF COCCOc1cccc(F)c1[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176339 HNRGBCDILUVSKT-UZLBHIALSA-N 461.839 4.386 0 1 JIAF Cn1cc(-c2nnc(N3CC[C@@H](NC(=O)c4ccc(F)cc4C(F)(F)F)C3)c3ccccc23)cn1 1857633841 ONXDFSRZJGGSHG-MRXNPFEDSA-N 484.457 4.197 0 1 JIAF CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(O)nccc23)cc2c1cnn2Cc1ccc(F)cc1 1911583250 PLMHLVJNEUKQRJ-UHFFFAOYSA-N 479.537 4.245 0 1 JIAF CC[C@@H]1C[C@H](CO)[C@H](c2cc[nH]c2)[C@@H]([C@@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356351495 YRLAKJSNEQYUGR-FMDHYYTHSA-N 471.594 4.381 0 1 JIAF CO[C@@H]1O[C@]2(OC)C[C@H](OC(C)=O)[C@H](C)[C@@H]2[C@@H]2[C@H](C(C)=CCC=C(C)C)C[C@H](OC(C)=O)[C@H]12 2356665958 HFKOCCLTDNTHMF-NEJIFTOZSA-N 464.599 4.406 0 1 JIAF CC(=O)OCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCCc1ccc(O)cc1 2356817459 DLCHRERBBZWJJJ-UHFFFAOYSA-N 472.534 4.218 0 1 JIAF CC1=C[C@H](CNC(=O)Nc2ccccc2)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356819363 JCTZOAFDULMBKL-MZKUHISZSA-N 490.672 4.360 0 1 JIAF C=CC(=C[C@]1(C)CCCC(C)(C)C1)[C@@H]1[C@H](OC(C)=O)O[C@@H]2O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]21 2356844002 NRNPDUZKOOUJSU-NSSOPSPNSA-N 464.555 4.034 0 1 JIAF C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12 15936654 DOVQKMGARIWEDB-XAYSYOTPSA-N 493.510 4.181 0 3 JIAF CC(C)C[C@H](CS(C)(=N)=N)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O 3871027 MQEMTMGYPYUQLH-IRLDBZIGSA-N 473.687 4.330 0 1 JIAF in-vitro CCCCCCn1c(O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)c2ccccc21 4399715 TWEPQXQMQGSMCT-UHFFFAOYSA-N 474.561 4.338 0 1 JIAF CCOP(=O)(OCC)c1ccc(NC(=O)[C@H]2Cc3cc(OC)c(OC)cc3C(=O)CS2)cc1 13556796 DYLNGXCTTCZAPV-JOCHJYFZSA-N 493.518 4.075 0 1 JIAF CC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1 13643377 AHHUNHJRGPZSCF-UHFFFAOYSA-N 490.579 4.447 0 1 JIAF N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ncc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 14962494 SNYRMIWMMBLNDY-QMFCMINHSA-N 476.540 4.395 0 1 JIAF O=C(c1ccccc1)N1CC[C@@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1 22930541 RMEQQVAFUFTJKY-AREMUKBSSA-N 488.459 4.184 0 1 JIAF O=[N+]([O-])/C=C(\NC1CCCCCC1)NS(=O)(=O)c1cnccc1NC1CCCCCCC1 26980247 XDTOCEFOXVOJAN-OQKWZONESA-N 465.620 4.273 0 1 JIAF CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@](O)(CC(=O)O)CCCC2 29393867 KEBWZNUGMFJSIR-MHZLTWQESA-N 486.576 4.120 0 1 JIAF CCCNc1nc(NCCC)nc(Nc2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)n1 43065585 WRRLBOTYNZQLCZ-UHFFFAOYSA-N 470.603 4.455 0 1 JIAF COc1cc(-c2noc(NC(C)=O)c2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 45349971 DAAJPEUUBPHWAA-UHFFFAOYSA-N 458.467 4.019 0 1 JIAF CCC(=O)[C@H](C)C(=O)[C@@](C)(Cc1ccc(OC)c2c1Nc1cccc(C(=O)O)c1N2)C(=O)OC 49053096 VVAFRZCLVCDRMP-ZJWNCGCPSA-N 468.506 4.100 0 1 JIAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCCc3ccccc3)c2cc1OC 82128312 ONJVUGZFATXAJV-HSZRJFAPSA-N 458.562 4.471 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82128510 VVJZNYFRRBWHHO-UHFFFAOYSA-N 464.566 4.081 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 82219944 FGAVGAWEYXVTSQ-LOSJGSFVSA-N 498.689 4.464 0 1 JIAF O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc[n+]2[O-])cc1 84394932 MYAGOYYEDQFEPL-DUXPYHPUSA-N 497.426 4.402 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H]1C 95692851 HGUJNTNFLCOWHI-RRQZXNHTSA-N 485.600 4.294 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O 95848735 INADRKJOEXIRSH-UYXZNNOOSA-N 490.604 4.266 0 1 JIAF COc1cc(-c2nnc3n2CCC[C@]3(CO)Cc2ccc(F)c(F)c2)ccc1-c1cnc(C)o1 113192599 IVWZPFROACIRMA-RUZDIDTESA-N 466.488 4.462 0 1 JIAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(Cl)cc3)n2)CN1 169707411 JJPJJXCBJHFTDE-INIZCTEOSA-N 492.885 4.346 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)NCc1ccc(F)cc1 206861389 JODQOHBWOLGAHR-HXUWFJFHSA-N 475.929 4.256 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 299874401 BINMFKAIFAKRRP-WMTXJRDZSA-N 461.949 4.370 0 1 JIAF COCCN1C(=O)CC[C@H](c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)[C@H]1c1ccccc1Cl 587063045 LMNSCXAYZJOGEO-YCRPNKLZSA-N 471.941 4.105 0 1 JIAF Cc1cnc2[nH]c(-c3cc(I)ccc3I)nc2c1 587179512 YVUPVJTYHUJHBY-UHFFFAOYSA-N 461.044 4.143 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347451 DLXKHAHCBUONNE-SQHAQQRYSA-N 478.472 4.317 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(OC)cc2)Oc2cc(O)cc(O)c21 587479666 ISHDPFGMIAHWHO-IGKIAQTJSA-N 476.481 4.328 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)[C@H](C(=O)OCC)C1)CC2=O 587490874 ZVUCVARJRDOXDW-KDYSTLNUSA-N 481.545 4.413 0 1 JIAF O=N[C@H](C(=O)Nc1cccnc1)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576455 HCGPONAEUNDTCH-JBBQQGGESA-N 481.464 4.418 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\N2CCC(C(=O)O)CC2)(C(F)(F)F)N1 587705102 LPEKOXNKLIEFTM-HIOAVZIQSA-N 465.285 4.190 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808169 PKUXWDCZVQNITD-GTJPDFRWSA-N 452.320 4.248 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc12 587834983 USCARJNDZTZGKY-ZZDSUILFSA-N 498.304 4.068 0 1 JIAF O=c1c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc2n1C1CC1 653787415 KVHQDBDKAXCNBR-UHFFFAOYSA-N 493.495 4.462 0 1 JIAF O=C(Nc1nc(Cc2cc(F)cc(F)c2)no1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1 653787714 GJYQGOAKAVMKFR-GLRZTSSQSA-N 457.433 4.213 0 1 JIAF NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Br)cc3)n2)cc1 653829423 ABCWZPHDNAKJOI-UHFFFAOYSA-N 494.374 4.493 0 1 JIAF O=c1nc(O)c(Br)c(COCc2ccc(Cl)cc2)n1COCc1ccccc1 653842886 XNTUATZAQGDKBK-UHFFFAOYSA-N 465.731 4.256 0 1 JIAF COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)c2ccccc2)nn1-c1ccc(F)cc1 653899222 MQPLVIUKJRBWFK-DEOSSOPVSA-N 475.476 4.251 0 1 JIAF CCn1cc(-c2nn(-c3ccccc3)cc2[C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(C)n1 963021676 HDZUMYZJVAKFKO-QYBDOPJKSA-N 452.562 4.207 0 1 JIAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2c1cc(I)nc2c1OCCC2 963117596 XECYEPOJVMBPDX-KUHUBIRLSA-N 450.295 4.260 0 1 JIAF CN1CCC2(CC1)C[C@]1(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)c1ccccc1O2 963178360 KSASTSBXSMFLQA-CVDCTZTESA-N 480.914 4.448 0 1 JIAF COc1cc(C2=C[C@]3(N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c3ccccc3O2)cc(OC)c1OC 963524313 KZXIKWZLEDWIHF-VKGTZQKMSA-N 489.524 4.002 0 1 JIAF CCOC(=O)[C@H](C)C(=O)C[C@@]1(C)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963852307 CHPBMNYBMQCWEL-UAYVVIHISA-N 461.555 4.005 0 1 JIAF C[C@@H](O)[C@H]1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1 1857544006 UHYKZYJARCEKRQ-HIFRSBDPSA-N 472.941 4.042 0 1 JIAF CN1C(=O)c2cc(-c3cnn(C)c3)cc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23 1857590554 CASKHXGZMPPHDC-UHFFFAOYSA-N 452.923 4.285 0 1 JIAF CC(C)(O)c1ccc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)cc1 1857592188 ULIWEWCEMOGLSK-UHFFFAOYSA-N 474.966 4.188 0 1 JIAF CC[C@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)N3CCOCC3)cn21 1857650075 AAMFHSYEVXZTNR-NRFANRHFSA-N 474.557 4.083 0 1 JIAF COc1cc([C@@H]2COc3ccc4c(c3[C@@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OC)c1O 2356688387 YKRCXMNCZKEBSM-UQBPGWFLSA-N 450.487 4.099 0 1 JIAF CC[C@H](C)NC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@@H](C)CC 2356700778 FQVNLDHNHVWMJG-IHHIEVANSA-N 486.616 4.083 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1ccncc1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95566481 LNNRINZOWGZLAC-DEOSSOPVSA-N 451.530 4.444 0 3 JIAF CCCOc1ccc([C@@H]2CN3C(=O)CN(C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OCC 2131165 FWBCYVKNDRAKRA-UZTOHYMASA-N 461.562 4.017 0 1 JIAF biogenic COc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1 3926205 ZVVJMBSLHODZLV-UHFFFAOYSA-N 460.498 4.433 0 1 JIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4F)CC(=O)N32)cc1OC 16043247 SVHITQZHKFBHIQ-QDPGVEIFSA-N 499.542 4.209 0 1 JIAF biogenic C[C@@H](CN1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1cccc(F)c1 22931011 OSMWOUQXOWZMEO-WMZHIEFXSA-N 464.564 4.190 0 1 JIAF O=C(NC[C@@H](O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1 28711341 ZQBFPGSJRSEUAX-NRFANRHFSA-N 499.442 4.358 0 1 JIAF O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Sc4nc5ccccc5o4)C3)c(F)cc2c1=O 28819210 SEKUDOLXBJMWIX-UHFFFAOYSA-N 469.469 4.435 0 1 JIAF COc1cc2c(cc1C(=O)N1CCN(C)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 28822285 LSBCHUAQXSUNOI-UHFFFAOYSA-N 480.568 4.417 0 1 JIAF CC(=O)N1[C@H]2CC[C@@H]1C=C(CN1CCC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC1)C2 28979872 PJXKTIHQTMUAES-RTWAWAEBSA-N 468.495 4.140 0 1 JIAF Cc1cccc(Cl)c1S(=O)(=O)N1CCC(N2CC[C@](O)(c3ccc(Cl)cc3)C2)CC1 29126028 GACIWXWCIPVUAH-JOCHJYFZSA-N 469.434 4.048 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4ccc5ccccc5n4)CC3)c2c1 45227687 USUVWVLZERNKOX-BJBDNRMUSA-N 482.584 4.119 0 1 JIAF COC[C@@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC(F)(F)F)cc2Cl)c1=O 49111735 SDXCROWGNYZOPB-ZDUSSCGKSA-N 453.248 4.493 0 1 JIAF O=C(CCC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCCCC1 49793959 LDDMGGLOKDROFB-DQEYMECFSA-N 467.654 4.078 0 1 JIAF CC(C)[C@@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206278 IQAXKLFHWJCPLU-IBGZPJMESA-N 475.376 4.133 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)[C@@H](C)CN3)cc1 82212197 QMEIVWLWPYWLQH-AWEZNQCLSA-N 475.376 4.362 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(=O)c2ccccc2)CC1 95661672 NNSKQEMQQFDYHW-RUZDIDTESA-N 473.617 4.120 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95690164 FHVMFMOLSIFJFC-UDCNLSRBSA-N 497.611 4.294 0 1 JIAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5F)CCCCN4[C@H]3CO)cc2)c1 95877181 AYZWBNSPUGXEJF-PBWSGDRGSA-N 494.632 4.415 0 1 JIAF CC(C)Nc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 96174558 GSLKVJWUTOOFHO-UHFFFAOYSA-N 464.954 4.395 0 1 JIAF COc1ccc(C[C@@H](NC(=O)C2(c3ccc(Cl)cc3)CC2)C(=O)N[C@H]2CC[C@H](N(C)C)CC2)cc1 101642757 VTPSMJSGADIFSS-GIFXNVAJSA-N 498.067 4.097 0 1 JIAF O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccccc3)cc2n(CC2CC2)c1=O 102897274 FTAFMNFWYJKAJJ-UHFFFAOYSA-N 457.505 4.172 0 1 JIAF CCS(=O)(=O)Nc1ccc(Oc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2Cl)cc1 103182896 RALWJHPBAWLYIJ-UHFFFAOYSA-N 476.864 4.084 0 1 JIAF CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12 203800317 VHTKTKZPDQNTQN-SANMLTNESA-N 484.466 4.010 0 1 JIAF C[C@@]1(c2sc(-c3ccnc(-c4cccs4)c3)cc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(N)=N1 207738383 DVZMBUIUHKIWNE-LEWJYISDSA-N 494.063 4.352 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2CCC[C@@H]2Oc2cccc(C(F)(F)F)c2)C3=O)cn1 221547757 BZTHPZLWOPECKG-VGSWGCGISA-N 486.494 4.065 0 1 JIAF COc1ccc(Cn2nc3c(c2C)[C@H](c2ccc(Cl)cc2)N(c2ccc(=O)n(C)c2)C3=O)cc1 261156910 QCEZPHVRSVGBML-VWLOTQADSA-N 474.948 4.350 0 1 JIAF COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1NC(=O)Cc1ccccc1 299831112 IVTPJNZDRWGEQX-XZOQPEGZSA-N 489.568 4.468 0 1 JIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3c(Br)ccc(Br)c3[nH]2)cc1 586927909 ZIUWOAGQHJBINM-UHFFFAOYSA-N 486.185 4.307 0 1 JIAF COC(=O)c1ccnc2[nH]c(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)nc12 586968187 OPSZLTWHXKOUKB-UHFFFAOYSA-N 455.927 4.056 0 1 JIAF CCOC(=O)c1sc(-c2ccc(O)c([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)nc1C 587453648 XYJSNAJSYRJHQE-IERDGZPVSA-N 451.500 4.498 0 1 JIAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577318 KBIJWRMKTRVDBN-BSBLBABLSA-N 469.534 4.432 0 1 JIAF COc1ccc([C@@]2(CCC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587601811 UTZCEJNBWRPQFQ-RPLLCQBOSA-N 476.481 4.472 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3nc(C)c(OCC)o3)c(=O)c3ccccc23)cc1OCC 587668477 CFVPOIDHWYRONX-UHFFFAOYSA-N 463.490 4.245 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=COc1ccc(Br)cc12 587677778 BFYFFVOGIATWDN-UGZDLDLSSA-N 483.131 4.489 0 1 JIAF CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccccc1F 587730140 WUPSEGFFUUODAC-WSVYEEACSA-N 462.294 4.321 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)OC(C)(C)C)(C2CCOCC2)N1 587752588 DSUHCJBWNWUVTP-ASSNKEHSSA-N 457.384 4.269 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2cccnc2)(c2ccc(F)cc2F)N1 962702083 HJSSGDBJVVLTGW-FPOVZHCZSA-N 452.354 4.409 0 1 JIAF CCN1C(=O)[C@H](c2cc(O)n[nH]2)[C@]2(c3ccccc31)c1cccc(F)c1CCN2[C@H]1CCSC1 962718177 XQWCPHAGTQSEIN-JRWZBITLSA-N 478.593 4.012 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@@H](c3c(Cl)c4cc(Br)ccc4oc3=O)c3cccc1c32 963031671 RFEGYQKHWOIGLG-CFMSYZGJSA-N 459.727 4.352 0 1 JIAF COC(=O)N(C[C@H]1c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N)c1ccccc1 963133340 BHBDPMMNAOZFDH-QFIPXVFZSA-N 475.545 4.299 0 1 JIAF CN(C)[C@H]1C[C@H]([C@@H]2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 1772628034 ZPYZUHUGHFFSDX-JARJBNJMSA-N 485.669 4.061 0 1 JIAF O=C(Nc1ccccc1)N1CCc2c(cnn2Cc2cn(-c3ccc(Cl)cc3Cl)nn2)C1 1857634853 WUYFEVMSIAYUQC-UHFFFAOYSA-N 468.348 4.409 0 1 JIAF COc1ccccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1 1857644865 CUCBJZSGNZBKEE-UHFFFAOYSA-N 451.508 4.301 0 1 JIAF CN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 2356317059 MSFZGQMNKYHGSB-FXSPECFOSA-N 474.678 4.001 0 1 JIAF CC(C=CC=C(C)[C@H](O)[C@H](C)[C@H](O)C[C@H](O)[C@H](C)C=CC=C(C)C(=O)O)=Cc1coc(C)n1 2356381999 JCFFOKMRQOWECW-VXGOFVBESA-N 459.583 4.221 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3[C@]3(O)COC(=O)C3)[C@]12C 2356632202 XNIAYLYURQDDLT-HXICFAECSA-N 472.622 4.380 0 1 JIAF COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1F 13446914 HDUOKSCVVVIKCB-VWLOTQADSA-N 499.542 4.249 0 1 JIAF C[C@H]1C[C@H](C)CN(C(=O)[C@@H](NS(=O)(=O)c2ccc(Br)s2)c2ccccc2)C1 13496341 RHLXPMSXWYGZQV-DEYYWGMASA-N 471.442 4.035 0 1 JIAF COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc45)[C@@H](C)C3)cc12 13587199 MAOCCUAKRQNENS-KSZLIROESA-N 493.629 4.498 0 1 JIAF COc1ccc(-c2[nH]c3ccccc3c2CCNC[C@@H](O)COc2ccc(O)cc2)cc1OC 27559388 BNUWTRKFLMMITA-HXUWFJFHSA-N 462.546 4.130 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@H](c2ccc(Cl)c(Cl)c2)O1 28974677 XWMJDQFMUFFEOM-IZPCHGGPSA-N 458.242 4.061 0 1 JIAF Cc1ccc(F)cc1-c1cc(N2CCCN(C(=O)c3ccc(Br)o3)CC2)ncn1 45303007 HZQUFUGHEAFNCO-UHFFFAOYSA-N 459.319 4.299 0 1 JIAF Cc1ccc(CNC(=O)/C=C\C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 45373629 QTZVSELEXHQLNX-PFONDFGASA-N 489.566 4.379 0 1 JIAF OC[C@@]1(CCCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 58534991 SKIDMCPEQHYTLO-UHSDMLCYSA-N 489.656 4.204 0 1 JIAF CNC(=O)Nc1cc(-c2cccc(-n3cnc4cc(C(C)(C)C)ccc4c3=O)c2C)cn(C)c1=O 59261229 MCCQXDYJMDEUOT-UHFFFAOYSA-N 471.561 4.109 0 1 JIAF in-vitro CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@H](N)Cc2ccccc2)nn1 70463222 KYTVWAYPPPKGDG-HKUYNNGSSA-N 464.463 4.456 0 1 JIAF N=C(N)c1ccc([C@@H]2[C@@H]3CCC[C@@H]3[C@@H]3[C@@H]2C(=O)N(Cc2ccc4c(c2)OCO4)[C@@H]3C2CC2)cc1 70718795 IAVRIWPCGNBEMX-YGWWIXQMSA-N 457.574 4.266 0 1 JIAF COc1ccc(CCN[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4)cc32)cc1OC 82177931 YQADLXWNVUQYAM-DEOSSOPVSA-N 495.664 4.354 0 1 JIAF C[C@@H](CNc1ncnc2c1nc(-c1cccnc1)n2CCCN1CCCC1=O)c1ccccc1 82188144 XHBKDQHYBXNERP-IBGZPJMESA-N 455.566 4.116 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@H](CC)N3)cc1 82207660 HPZLRSRSQMPOKS-QFIPXVFZSA-N 470.573 4.426 0 1 JIAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccccc2F)C1 95579178 OHVGXEANLKQKLV-LXQVRLNASA-N 458.537 4.344 0 1 JIAF CCOC(=O)C1=CN(c2ccc(OC)cc2OC)C=C(C(=O)OCC)C1c1ccc(F)c(F)c1 95586460 PZCUSTKIQRFUKH-UHFFFAOYSA-N 473.472 4.480 0 1 JIAF COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@@H]32)c1 95605118 TXVHSCAQDLOUOF-IEZKXTBUSA-N 454.592 4.191 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccc(Cl)c1)CC31CCN(C(C)=O)CC1 95796024 PLKDGJMCNPOGAH-HSZRJFAPSA-N 467.997 4.259 0 1 JIAF C[C@@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95899530 SOHVPPIHHSDNMV-QURKWHOCSA-N 493.604 4.013 0 1 JIAF CCOC(=O)C1=N[C@@]2(SC1)C(=O)N(C(=O)c1ccc(Cl)cc1)c1ccc(Br)cc12 96909006 XORGUVWERYALFX-FQEVSTJZSA-N 493.766 4.193 0 1 JIAF O=c1n(Cc2cnn(-c3ccccc3Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F 118908251 NUELIAFSZWATOT-SFHVURJKSA-N 498.292 4.176 0 1 JIAF CS(=O)(=O)c1ccccc1Nc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12 146984239 YVVVSDDXNQYXEB-UHFFFAOYSA-N 492.605 4.095 0 1 JIAF CC(C)(C)OC(=O)N1CCC(c2c[nH]c3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1 148524016 PTNZULVESMEULN-UHFFFAOYSA-N 489.573 4.359 0 1 JIAF COc1ccc([C@H](C(=O)[C@H](O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1 169691691 OQJQMMIPPZRVGO-KAYWLYCHSA-N 455.558 4.343 0 1 JIAF O=C1C[C@H](C(=O)Nc2cc(-c3cc(Cl)cc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707465 WSDOYLZYOCFAEF-INIZCTEOSA-N 492.885 4.346 0 1 JIAF COc1cc(OC)nc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1 206197513 DQWRYVSFYIEJNJ-UHFFFAOYSA-N 475.423 4.094 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5occ6c5CCC6)[nH]c4c3)cc2)CC1 586905624 WRZNUQDLIRFIOI-UHFFFAOYSA-N 455.562 4.311 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2nc(Cl)c[nH]c-2n1 586998188 ZGDLOCIIWXHFBW-CYBMUJFWSA-N 466.767 4.399 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)c1cccc(Cl)c1 587070862 ICQASEMQLKAEKU-INIZCTEOSA-N 451.932 4.272 0 1 JIAF COC(=O)c1ccnc2[nH]c(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)nc12 587153636 WLQRQTZDANMUNJ-UHFFFAOYSA-N 460.494 4.424 0 1 JIAF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2)c1 587232632 XBAMQEBLGKQPPO-UHFFFAOYSA-N 473.476 4.474 0 1 JIAF COc1ccc([C@@]2(CCn3cncn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587344090 VWXPJHGKEGWEFN-AOYPEHQESA-N 459.477 4.476 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)OC)(c1cccc(I)c1)CC2=O 587471145 JCEWLJIXJTXYMK-OAQYLSRUSA-N 480.298 4.373 0 1 JIAF Cc1cc2c(cc1Br)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587539239 DRQGWMGNRAHSLP-AVRDEDQJSA-N 452.260 4.272 0 1 JIAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2c(O)nc(O)nc2n1 587560122 BPAKGNIGRZWTOA-XPYKQDNSSA-N 451.567 4.102 0 1 JIAF CC1(C)C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(OCC(=O)O)cc2O1 587617960 RXEASRHDIOXKDU-BKMJKUGQSA-N 462.454 4.274 0 1 JIAF CCOc1ccc(-c2nn(C(=O)C3CCN(c4ncccn4)CC3)c(=O)c3ccccc23)cc1OCC 587671272 ZVLPMOXMPONXSG-UHFFFAOYSA-N 499.571 4.208 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587728478 SKAHNBLGJYUOJI-QKVFXAPYSA-N 452.295 4.027 0 1 JIAF CCOC(=O)C1CCN(c2ncccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587771005 UTLWXJPIUMCUIG-SZNDQCEHSA-N 476.390 4.386 0 1 JIAF O=C(c1nnc(-c2ccc(F)cc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1 653726159 NLCAWELXTDCMEL-UHFFFAOYSA-N 450.514 4.155 0 1 JIAF CCOC(=O)[C@@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@]1(C)NCCc2ccc(F)c(C)c21 962090336 IIORYNPTCJKYEJ-PXDATVDWSA-N 495.580 4.225 0 1 JIAF COC(=O)C1=NN(c2ccc(OC)cc2)C=C[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962645916 SFYPMQVYDKSYGY-RNAHPLFWSA-N 494.595 4.200 0 1 JIAF COCOc1ccc([C@]2(c3ccccn3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962647104 UPKZUXQTWIGMNJ-VSGBNLITSA-N 469.541 4.003 0 1 JIAF COc1ccc([C@@]2(c3cccc(C)n3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1OC 962731286 RIKKXVFRJZXTSY-YADARESESA-N 456.464 4.345 0 1 JIAF COc1ccc(-c2nn(C(=O)c3cccs3)cc2[C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962892474 FUTNZZUJZPOYIW-REWPJTCUSA-N 477.517 4.136 0 1 JIAF O=S1(=O)CC[C@]2(c3cc(Br)ccc31)c1ccsc1CCN2Cc1cccnc1 962995435 GEYIPPZFTPGPJT-OAQYLSRUSA-N 475.433 4.385 0 1 JIAF CCOC(=O)[C@]12CCCC1=C[C@@]1(C2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963142255 PCHPBNATRDATQC-WUFINQPMSA-N 476.573 4.243 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2ccc(F)cc2)(c2ccc(C3OCCO3)s2)N1 963240879 ZPBZVZZCTXNZDU-LVXARBLLSA-N 476.529 4.372 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(C(F)(F)Cl)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773425 CUPBQVPJEGWADM-QFIPXVFZSA-N 462.880 4.500 0 1 JIAF Cc1cccc2c1[C@@H](c1ccccc1OCC(=O)NC1CC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903845 IMJAAZGLAPPSKS-FQRUVTKNSA-N 494.588 4.378 0 1 JIAF CC[C@@H](c1ccc2c(c1)CCO2)N(CC)Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1 1772605268 OZEMBAODTVJTFT-QFIPXVFZSA-N 466.578 4.131 0 1 JIAF C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1ccccn1 1772636913 KKUZNBPYLQBJGJ-HGYCFVDHSA-N 453.634 4.217 0 1 JIAF CC(C)c1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)ncnc2s1 1772640955 KJVSTAAHJQPRFJ-UHFFFAOYSA-N 477.594 4.366 0 1 JIAF N=C(N)N1CCC([C@H](NC(=O)c2ccco2)P(=O)(Oc2ccccc2)Oc2ccccc2)CC1 1857564060 WVWBHLZCQFRQRN-HSZRJFAPSA-N 482.477 4.292 0 1 JIAF CCC(CC)Oc1ccc(CN[C@H]2CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)cc1 1857655752 GMTYOTQEXHJHOF-ISJGIBHGSA-N 460.615 4.205 0 1 JIAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356311357 IOQPXNMTBNNVOQ-XRCDYVQYSA-N 472.626 4.497 0 1 JIAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 2356649220 DSXQIXUWAMDIKX-NFFSADEVSA-N 466.596 4.069 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]23C(=O)O[C@@]4(CC[C@H]12)C[C@@H]1CCC(=O)C(C)(C)[C@@H]1CC[C@@H]43 2356725778 TVLXUMGPBWMQKQ-CRAGJINXSA-N 490.681 4.029 0 1 JIAF CC(=O)[C@@H]1C[C@]2(C)[C@@H]3Cc4c(cc(O)c5c4C[C@H](C)OC5=O)O[C@]3(C)CC[C@H]2C(C)(C)C1=O 2356735513 DPIJZZQCJNEDHA-GTEIYGLDSA-N 454.563 4.424 0 1 JIAF Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N2CCOCC2)nn1Cc1ccccc1 61931511 OFCAMQSCBZPTRB-UHFFFAOYSA-N 487.585 4.088 0 3 JIAF CC[C@@H](C)NC(=O)[C@@H]1CS[C@@H](c2cccc(F)c2)N1C(=O)c1cc(OC)c(OC)c(OC)c1 745979 QKMIKDMANNWRNY-OSDILXSKSA-N 476.570 4.023 0 1 JIAF COc1ccc(CN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 777629 RKUFOXKVNXHIJY-JWQCQUIFSA-N 491.632 4.410 0 1 JIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296603 MFQUFIGMFLAIQT-UNMCSNQZSA-N 478.351 4.353 0 1 JIAF CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC(=O)O 13552159 NLNLACOJSWLNHE-GHHANZRTSA-N 472.534 4.202 0 1 JIAF in-vitro CN(CCCN1C(=O)CS[C@@H]1c1cc(Cl)c(O)c(Cl)c1)CCOc1ccc2c(c1)OCO2 13799755 NIDBQJCROFLCRC-JOCHJYFZSA-N 499.416 4.403 0 1 JIAF Oc1ccc2c3c1O[C@@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 27107110 HGXDYBCPHNQUIY-HYJYBNJOSA-N 452.554 4.153 0 1 JIAF CC(=O)CC[C@@H]1C(C)(C)CCC[C@@]1(C)C(=O)CC[C@@H](C)CC(=O)OC[C@H](O)COC(C)=O 34467030 FMYLWPZRDWVZRS-OALHLCOBSA-N 454.604 4.031 0 1 JIAF COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccc1 38942202 JFUMZUDCYQISOE-ZSPCPPPXSA-N 471.619 4.107 0 1 JIAF O=C1c2ccccc2[C@](N[C@@H](CO)[C@H](O)c2ccccc2)(c2ccccc2)N1Cc1ccccc1 40568278 JAWSNXONTCNKDG-LXQNXJGFSA-N 464.565 4.228 0 1 JIAF COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(N(C)C)CC1 45188070 OTWFRACFVFXVQF-DHZHZOJOSA-N 458.002 4.405 0 1 JIAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccccn2)n1 45203013 GCUGZUJQSCZEDQ-QHCPKHFHSA-N 472.618 4.236 0 1 JIAF CO[C@@H]1CCCN(Cc2c(C)[nH]c(=O)c(I)c2Oc2cc(C)cc(C)c2)C1 45302537 YSVCVXNGQGRWTP-MRXNPFEDSA-N 482.362 4.308 0 1 JIAF CN1CCC=C(C(=O)NCC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)C1 45302721 PEDGWCYCEHZYSX-UHFFFAOYSA-N 465.985 4.153 0 1 JIAF O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COc2cccc3[nH]ccc23)CC1 49037675 NQDCUSHIGOVWHZ-OAQYLSRUSA-N 483.568 4.069 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C 66079823 YYTFTZONXCQXLW-UHFFFAOYSA-N 487.608 4.117 0 1 JIAF O=C(NC1CC1)c1ccc(OCC[C@@H]2C[C@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F 71341724 CMRYHKUOCWIKMH-IERDGZPVSA-N 458.965 4.483 0 1 JIAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82125547 NXBCFYWTNLZSGK-UHFFFAOYSA-N 499.571 4.314 0 1 JIAF O=C(c1cc(=O)c2c(OCc3ccccc3)cccc2o1)N1CCN(Cc2ccccc2)CC1 84603835 RKFOXQNWRPAKDL-UHFFFAOYSA-N 454.526 4.330 0 1 JIAF COc1ccc(C[C@H](NC(=O)c2ccc(N)c(OCc3ccc4ccccc4c3)c2)C(=O)O)cc1 84651924 NDWLFLWJIHEBEU-VWLOTQADSA-N 470.525 4.435 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nnc(-c3ccc4occc4c3)s2)cc1 84672483 PNUUEZVTQJSIHD-LJQANCHMSA-N 482.587 4.442 0 1 JIAF CCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1 85595035 WOJUEKLNFNYJME-BZNYHPBDSA-N 471.594 4.018 0 1 JIAF biogenic,in-vitro CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C 95691883 SWHZQECMUFTZAT-RLSLOFABSA-N 467.610 4.155 0 1 JIAF Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5cccc(F)c5)CC(=O)N4[C@H]3CO)cc2)cc1 95868794 ZKOXKEHKPNNAGI-RMTZWNOUSA-N 459.521 4.004 0 1 JIAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccc(Cl)c5)C[C@@H]3N4)cc2)c1 100088816 WZLMGHXICYMCEO-UBRQYEGLSA-N 454.979 4.144 0 1 JIAF CCC1(CC)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2cc(F)ccc2O1 169704434 BJMXEZXZRDNPBN-LJQANCHMSA-N 467.538 4.218 0 1 JIAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(O)c4)ncnc3cc2OC)CC1 201598762 COXKZUZAVDOHFP-UHFFFAOYSA-N 454.914 4.297 0 1 JIAF C/C=C(/C)C(=O)OC/C(=C/C)C(=O)OCc1ccn2c1[C@@H](OC(=O)/C(C)=C\C)C[C@H]2OC(C)=O 238738845 DYLUSUNCJYDAKT-PRHFUCSESA-N 473.522 4.003 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)[C@H]2C[C@H]21 473135518 JAOYBTFGOUEMJT-DLBZAZTESA-N 457.893 4.062 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@H]6C=CC[C@@H](C5)C6=O)[nH]c4c3)cc2)CC1 586885772 NWTOBUHCVDQQLX-FUPPJEDESA-N 483.616 4.201 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586946213 ORORRXRXQXTXTQ-LBPRGKRZSA-N 457.449 4.154 0 1 JIAF CN[C@@H](c1cccnc1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587221019 FCEQVTHIJBIHIG-IBGZPJMESA-N 461.469 4.086 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 587536910 YIIBUDISBODETC-IGKIAQTJSA-N 458.466 4.246 0 1 JIAF CN(C)C(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587540885 CBQGLYJUDBNKNS-QPPBQGQZSA-N 453.878 4.216 0 1 JIAF CC(C)(C)OC(=O)N1CCOC[C@@H]1C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582528 LZIGWAJTUISDHF-BLRRAGTOSA-N 455.507 4.139 0 1 JIAF CCOC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587594671 LWUTVWVCKAHCOV-WIOPSUGQSA-N 450.443 4.046 0 1 JIAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)cc1 587783820 AVKZYUSYUQOEEF-MOPGFXCFSA-N 477.542 4.316 0 1 JIAF CS(=O)(=O)c1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1 653717832 ILMVPLJNLJWQQB-ISKFKSNPSA-N 476.602 4.316 0 1 JIAF COc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1 653899342 CIIZXIMRSJMNHH-PUHDZGQXSA-N 471.619 4.107 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(C(=O)Nc3cc(Cl)c(F)cc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621423 JQBILQVUTBVHIW-CYFREDJKSA-N 488.899 4.124 0 1 JIAF COc1ccc(C[C@@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(C)c1OC 963134841 BUHFOZZNSLEYHL-MWTRTKDXSA-N 462.568 4.173 0 1 JIAF CC1=C2C(=NC3=C([C@H]2c2ccc(C)cc2)[C@]2(CC(C)(C)C3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)NN1 963524229 KHBCYRACIIVXFZ-RDNALMLJSA-N 498.627 4.455 0 1 JIAF C[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(F)c12)C(=O)NCC(F)F 1772608800 HEZWQMGCVYQQPT-LLVKDONJSA-N 499.490 4.159 0 1 JIAF O=C(O)c1ccc(C2(NC(=O)[C@@H]3C[C@H]4C[C@H]4CN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 1772653096 BEUQPJMSVYNQEM-LQWHRVPQSA-N 458.480 4.420 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5c(c4)CCO5)[C@@H](Cc4ccccc4)C3)cc2c1 1857563519 KXSNWCDQRIERSW-DEOSSOPVSA-N 495.579 4.207 0 1 JIAF COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3CC[C@H](OC)CC3)c(=O)n2C)cn1 1857745865 WASVGWVGIQEMHX-IYARVYRRSA-N 450.514 4.366 0 1 JIAF Cc1nc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1 1857767921 JWYJAXVOVLDVAL-ZJSXRUAMSA-N 488.636 4.150 0 1 JIAF CCO[C@]1(c2cc(OC)c(OC)c(OC)c2)c2c(cc(OC)c(OC)c2O)[C@H](O)[C@@H](C)[C@H]1C 2356522275 BNOJRDCSTNIEHV-CPBVFMMISA-N 462.539 4.035 0 1 JIAF CC(C)CCNC(=O)c1cc(C(=O)c2cc(Br)ccc2O)cn(CCC(C)C)c1=O 13144665 NSZWRUHRDITUMF-UHFFFAOYSA-N 477.399 4.369 0 3 JIAF CCc1nc2ccc(C(=O)NCc3ccc(OC)cc3)cn2c1N(CCC(C)C)CCN(C)C 61908843 GKDRTHCKVQWKKE-UHFFFAOYSA-N 465.642 4.249 0 3 JIAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)NCc1cccs1 203455857 GCPPKHPHINLCHC-LVXARBLLSA-N 482.602 4.039 0 3 JIAF Cc1cccc(Cl)c1-n1nnnc1[C@H]1c2ccccc2OCC(=O)N1CCc1ccccc1F 205858157 CTKMPIKRZBZQNC-XMMPIXPASA-N 477.927 4.316 0 3 JIAF N[C@@H](CC1CCCCC1)[P@](=O)(O)C/C(=C\c1cccc(I)c1)C(=O)O 27179335 UTOXOZGVFPIENW-NQUDRAQSSA-N 477.279 4.285 0 1 JIAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12 28523656 DSJRFXZDIQUMOS-XMMPIXPASA-N 491.595 4.491 0 1 JIAF Cc1ccc(CNC(=O)[C@H](CCO)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 66102497 YBNLXZJYTLFPEK-MHZLTWQESA-N 493.598 4.048 0 1 JIAF Cc1cc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)n(C)n1 72101507 JWHCUTUBUZDWGH-QFIPXVFZSA-N 457.500 4.126 0 1 JIAF Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4ccc(C(F)(F)F)cc4)c3)cc21 73314823 PYSMACZEHFRNGT-UHFFFAOYSA-N 454.452 4.310 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cccnc2SC)C1 82198942 OXJXIFBILRVZAT-SCWSEQNSSA-N 459.587 4.220 0 1 JIAF COc1cc(CCC(=O)[C@H](O)C(=O)CCCC2CCCCC2)cc(Cc2ccnc(N)c2)c1O 85631635 RQYNEYVFMNOTLO-HHHXNRCGSA-N 468.594 4.151 0 1 JIAF biogenic,in-vitro O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3O)CC2)C1 101657608 ZSIJRKFDESNGJM-RUCARUNLSA-N 499.537 4.293 0 1 JIAF Cc1cc(N(C)S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1 103248933 SWWKJJXNISLZFP-UHFFFAOYSA-N 454.335 4.296 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2O)CC1)[C@H]1CCc2nc(N)sc2C1 103253162 KVOQSAUGHJIHLQ-QHCPKHFHSA-N 491.705 4.489 0 1 JIAF CC(C)(C)OC(=O)N1CCC(n2ccc3c(N4CCc5cc(S(C)(=O)=O)ccc54)ncnc32)CC1 103259844 ADHSJODREJUIPZ-UHFFFAOYSA-N 497.621 4.101 0 1 JIAF CN(C)c1ccc(Nc2nc(N(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1 145003363 GQVBHCMSLCBZEQ-UHFFFAOYSA-N 471.531 4.371 0 1 JIAF Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12 145973286 WUMGKAVWTFXBSH-UHFFFAOYSA-N 482.935 4.113 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CCC2)CC[C@@]314 169365586 UBWFIYNSACRSOO-QAFWTJKCSA-N 489.656 4.117 0 1 JIAF COc1cccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CC(C)C)c1 299882392 PQWBBRQVNDYBPV-WGSAOQKQSA-N 477.609 4.466 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cccc12 586942156 SFLBZGBHFJKADS-UHFFFAOYSA-N 466.460 4.419 0 1 JIAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cs1 587019167 JGXZEPYYOPMNQD-UHFFFAOYSA-N 453.318 4.418 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccnc(Br)c4[nH]3)ccc2s1 587035583 VUWRFLPGRDBPOT-UHFFFAOYSA-N 489.351 4.267 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2c(C(=O)O)cc(Br)cc2[nH]1 587181037 LSEHWTUPCCPQCU-ZETCQYMHSA-N 489.111 4.463 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)c(O)c1 587572257 UPUXRSWMPPBZCN-FXAWDEMLSA-N 460.223 4.405 0 1 JIAF NC1CCN(Cc2c(-c3ccc(Cl)nc3)[nH]c3c2c(Br)cc2n[nH]cc23)CC1 587622120 XYZGJDHIRKNRKZ-UHFFFAOYSA-N 459.779 4.445 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2C 587684338 PIBAUFJONPEBTD-OVWNDWIMSA-N 468.164 4.413 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(CO)N(C)C=C2OCc2ccccc2)N1 587761187 TVBAZCLFBNHPGA-CMJOXMDJSA-N 459.359 4.198 0 1 JIAF COc1cccc(C)c1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587787517 WKGIDRXYXWNKTN-UHFFFAOYSA-N 480.507 4.470 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 587872289 JLLKBMCRZSMKFA-QGZVFWFLSA-N 491.972 4.482 0 1 JIAF CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(F)(F)F)n1 653913922 SWVQEDYQXWDKTA-HNNXBMFYSA-N 480.915 4.043 0 1 JIAF COC[C@]1(Cc2ccccc2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963063533 DEVJNBIFTTWGEL-UXWDXCIHSA-N 494.588 4.250 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CCC(=O)O)c1ccc(F)c(Cl)c1 963136790 GFWQTTFRTNBDSE-QVKFZJNVSA-N 484.933 4.290 0 1 JIAF CN(CC[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)OC(C)(C)C 963195461 LPIGZKKIUJGICU-HNAYVOBHSA-N 450.885 4.430 0 1 JIAF CON/C=C/[C@]1(c2ccc(-c3ccccc3)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963225295 JONHUHVSJSYPBW-HXKJFYBGSA-N 451.526 4.409 0 1 JIAF CCOP(=O)(OCC)[C@]1(Cc2ccc(F)cc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1857592607 MOENSVDMWUJSGJ-MZKRTTBSSA-N 458.426 4.221 0 1 JIAF C[C@@H](C(=O)NOCc1ccccc1)N1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O 1857614825 FINYWHIUPMAXQB-MFVBVHDHSA-N 450.438 4.378 0 1 JIAF Fc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1857621391 JQIIQFRKTIXIJX-UHFFFAOYSA-N 456.569 4.205 0 1 JIAF COc1cc(-c2cnc3c(N4C[C@H](C)O[C@H](C)C4)snc3c2)ccc1C(=O)N1CCCC1 1911579358 VIDRJDOHWONBKJ-IYBDPMFKSA-N 452.580 4.217 0 1 JIAF COc1ccc([C@@H]2C[C@H](OC(=O)C=Cc3ccc(O)c(OC)c3)C[C@@H]3CCCCN32)cc1O 2356465837 JLPAPMHNWRDBBI-HBMCJLEFSA-N 453.535 4.430 0 1 JIAF CC(C)[C@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@@H](O)[C@H]5[C@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O)C1=O 2356598039 CZSDSCGXOOKZPH-ONAVOXQDSA-N 472.714 4.228 0 1 JIAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c21 2457169 HMQCQKHBRYBPOT-UHFFFAOYSA-N 463.275 4.178 0 1 JIAF COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 26477265 XWGGGOMMJKYRJR-YDOVEJIGSA-N 453.627 4.235 0 1 JIAF CSCC[C@H](NC(=O)C1(Oc2ccc(CC(=O)Nc3cc(C)cc(C)c3)cc2)CCCC1)C(=O)O 28220152 XMZUFODPJQZFND-QHCPKHFHSA-N 498.645 4.499 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNc3ccc(F)cc3)cc2)cc1 36349131 UKXCKIILKMJVFF-UHFFFAOYSA-N 492.580 4.075 0 1 JIAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(C(F)(F)F)c3)cc2[nH]1 38227652 BSEOJSOGDLPQSE-HSZRJFAPSA-N 482.418 4.036 0 1 JIAF Cc1cc(N2C[C@H]3C[C@@H]2CN3)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 53255770 QJVKSHKJQIYIKU-IAGOWNOFSA-N 472.467 4.010 0 1 JIAF COC(=O)C[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1 72180694 FVLAKRBRJRYJEW-NRFANRHFSA-N 498.583 4.412 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCc1ccncc1 95554679 QMUDOESFACZEJE-OAQYLSRUSA-N 455.436 4.036 0 1 JIAF O=C(O)[C@@H](c1ccccc1)N1CCO[C@@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1 95576222 DCPIUFZZSDRFTC-NZQKXSOJSA-N 479.404 4.363 0 1 JIAF O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)c(F)c3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 95579923 DEQVLBIWXHYBPS-OFVILXPXSA-N 493.558 4.011 0 1 JIAF CCCC(=O)N1CCC2(CC1)CN(C(=O)C1CCCCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95864759 XIXCFMBAOFYKRQ-HSZRJFAPSA-N 481.637 4.293 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4ccc(F)cc4)C[C@H]23)cc1 95866040 JZNAXNDBIPUARO-MZKUHISZSA-N 459.521 4.004 0 1 JIAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1cccc(O)c1 101396482 SHZVLPMXDIIBRS-GEIIOTBESA-N 496.607 4.288 0 1 JIAF O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1 101694783 MFJOWCFANZXQBU-BGYRXZFFSA-N 459.525 4.156 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2c(C)cccc2F)cc1 103277759 VXQQIFIVLPBHQM-IBGZPJMESA-N 458.584 4.299 0 1 JIAF Cc1cc(NC(=O)N2CCC(F)(c3ncc([C@@H](O)CO)cc3Cl)CC2)ccc1OC(F)(F)F 141071455 LKNKSKQCNAUQET-INIZCTEOSA-N 491.869 4.460 0 1 JIAF CN(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)N[C@@H]5CCc6ccccc65)c4)c3c2)n[nH]1 164769120 NMVZCTUPHMPQBN-HSZRJFAPSA-N 477.572 4.494 0 1 JIAF O=C(O)[C@@H]1C[C@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 169354165 BAFNRJAFKSSKNK-ZBJYJBBSSA-N 494.485 4.476 0 1 JIAF CCCC[C@@H]1O[P@@](=O)(OC[C@@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 169371773 JGMQXPSFUSTZBV-HGEFKEKOSA-N 482.857 4.417 0 1 JIAF Cc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 226003485 ISYANDALIHYXTG-UHFFFAOYSA-N 453.489 4.387 0 1 JIAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 253676505 GDEOGPMQIZOKBN-HFOXQMJASA-N 498.000 4.324 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(I)cc2[nH]1 586935789 GNBVBFUVBBMWDI-INIZCTEOSA-N 489.766 4.497 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587088230 VWDVDEPOYXTETM-VQHVLOKHSA-N 462.362 4.241 0 1 JIAF O=S(=O)(c1ccc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c2c1)N1CCOCC1 587128220 JGXFQXLSPYXADX-UHFFFAOYSA-N 476.530 4.312 0 1 JIAF O=C(COc1ccccc1-c1nc2cc(I)cnc2[nH]1)Nc1ccccc1F 587153802 DJRWDRSMEZMGBL-UHFFFAOYSA-N 488.260 4.386 0 1 JIAF Fc1cc(Br)cnc1-c1nc2c(Br)cnc(Br)c2[nH]1 587155405 LDAOOJPEWRJDJR-UHFFFAOYSA-N 450.891 4.447 0 1 JIAF Oc1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 587178610 HAKDGZPSRDLADC-UHFFFAOYSA-N 462.028 4.145 0 1 JIAF COC(=O)c1ccc(COc2c(OC)cc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)o1 587457148 ZTVWYFHSNBPGNT-MZNJEOGPSA-N 480.469 4.160 0 1 JIAF CS(=O)(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543919 CTBATYQTZFITDQ-UGKGYDQZSA-N 478.444 4.313 0 1 JIAF O=C(CSCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)Nc1ccccc1 587658264 NGUFNMVOKNBYFT-UHFFFAOYSA-N 465.481 4.354 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(N)=O)c3ccc(Br)cc23)N1 587686759 SSVFTLLRDILTHB-FVINQWEUSA-N 495.190 4.414 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587762016 CMPAIOFXNTWKKM-GTJPDFRWSA-N 458.331 4.493 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)N1C(=O)OC(C)(C)C 587773669 KKFUYPJCXZAYLU-VXZVYFGZSA-N 497.405 4.279 0 1 JIAF COc1ccc2nc(SCC(=O)O)c([C@@H]3c4cc(OC)c(OC)cc4C[C@H](C)N3C)cc2c1 962630413 NDZBTOCJBURKIP-BSEYFRJRSA-N 468.575 4.403 0 1 JIAF CCOc1ccc(C(=O)C[C@@]2(C(=O)OC)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962716734 VVSQUNKFKVZMNT-BVZFJXPGSA-N 457.567 4.229 0 1 JIAF CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1 962920335 ANAXPDLHZJGMTH-IAPPQJPRSA-N 456.542 4.145 0 1 JIAF CSC1([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)CCC1 963065481 MVRGXWFGGCLMLY-WFXMLNOXSA-N 460.596 4.492 0 1 JIAF Cc1ccnc2c1CCN[C@@]2(c1cccc(Br)c1)c1cccc(CN2CCN(C)CC2)c1 963066463 HPFHIFDEMAEPPO-HHHXNRCGSA-N 491.477 4.338 0 1 JIAF COc1cc2c(NC3CCN(C)CC3)cc(-c3ccn(C)n3)nc2cc1OCCCN1CCCC1 1857636491 PZPUORZZMLOXMT-UHFFFAOYSA-N 478.641 4.015 0 1 JIAF COC(=O)[C@@H](C)NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356429644 CYBYBMHJHIFSJH-FHRROIQJSA-N 477.686 4.071 0 1 JIAF COc1ccc(OC)c(CN2C(=O)c3ccccc3[C@H]2c2nnnn2-c2c(C)cccc2C)c1 95600389 SLZFTMKLWCKBHO-DEOSSOPVSA-N 455.518 4.042 0 3 JIAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3ccco3)C2)cc1 791983 ZWNQNGCDCLNRNP-ISKFKSNPSA-N 475.589 4.276 0 1 JIAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4048920 IVVREXZPKNBEPW-RBBKRZOGSA-N 474.374 4.282 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4208410 LXADNZSQJWVWHX-QUURXOELSA-N 464.949 4.160 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215256 BJLWNVSYCLAAKL-KSNOWIBYSA-N 498.620 4.446 0 1 JIAF COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1 13446832 AVNPQIJSWMBPPU-SANMLTNESA-N 481.552 4.110 0 1 JIAF O=C(O)Cc1ccccc1Cn1nnc(-c2cccc(OCc3ccc4ccccc4n3)c2)n1 13452816 VYNMXVAMSCXISV-UHFFFAOYSA-N 451.486 4.143 0 1 JIAF O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccoc1 14971923 WYNXACPMFXNYKR-FQEVSTJZSA-N 467.488 4.475 0 1 JIAF COc1ccccc1-c1cc(CNCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)on1 28642299 WNEBOHSVFNPQCI-UHFFFAOYSA-N 460.500 4.281 0 1 JIAF CC(=O)c1cccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(CN(C)C)cc2)C(=O)NC3=O)c1 29050531 NKQUSYWUVWJWRR-MYYYXRDXSA-N 454.530 4.417 0 1 JIAF COc1oc(=O)c2cc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)ccc2c1Cl 34492447 WRMRBVDIXJPMPK-LJQANCHMSA-N 492.981 4.095 0 1 JIAF COc1ccc([C@@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=C3S[C@H](C)C(=O)N32)cc1OC 49113279 MHNGKGYICJWOTJ-YKAGIRRDSA-N 450.560 4.268 0 1 JIAF CN1CCN(C(=O)N[C@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 71316011 NKRDIRPYSPFRER-DEOSSOPVSA-N 490.991 4.208 0 1 JIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccccc2F)CC1 73169332 YJNHOEBUPIMURF-HSZRJFAPSA-N 498.545 4.481 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)OCCc1ccccn1)c1csc(Nc2ccccc2)n1 82081138 FQGXQRFJYGBOEK-QFIPXVFZSA-N 472.570 4.409 0 1 JIAF COc1cc2nc(NCCCN(C)c3ccccc3)nc(NCCCN3CCCC3=O)c2cc1OC 82131705 AMFSMSIKNCMOGA-UHFFFAOYSA-N 492.624 4.010 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3ccc(F)cc3F)cs2)CC1 82222844 MYVRHTRCRFYSET-SFHVURJKSA-N 498.621 4.359 0 1 JIAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccccc1)C[C@H](Cc1ccccc1)N2 82227950 NHAMUCSZTKYAJM-QHCPKHFHSA-N 478.552 4.453 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95690176 PEHKQIRDOAVSKY-SWYRRKHMSA-N 481.637 4.431 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95690180 PEHKQIRDOAVSKY-ISJBWFOZSA-N 481.637 4.431 0 1 JIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc6c(c5)OCO6)C[C@H]34)cc2)c1 95874943 BFUNZCQAGFJDLS-WWPJHQMMSA-N 484.596 4.456 0 1 JIAF COc1ccc2c(c1)CC[C@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@H]21 100818421 OWUJEAOEMARIBH-KYVQNOJUSA-N 481.662 4.270 0 1 JIAF C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCC2CC2)cc2c(=O)cc(N3CCOCC3)oc12 116738547 MOAGDUAPMAEQNE-OAHLLOKOSA-N 483.515 4.221 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C#N)c(Cl)c1 146135116 HHOVMBFTSSHMBV-MGPUTAFESA-N 454.958 4.049 0 1 JIAF N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C3=CCN(C(=O)C4CCOCC4)CC3)cc1)C2 166897079 QGUGMHPTTKOWOI-UHFFFAOYSA-N 456.546 4.148 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(CCc2nccs2)C1=O 201263312 WHRONMHWWQWENK-OFHXQBPLSA-N 478.662 4.212 0 1 JIAF CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)[C@H](O)CC(=O)C(C)(C)/C=C/[C@@H](C)[C@@H]2O 238733331 YJUWVRZMROPFRS-HFRYRFMYSA-N 498.616 4.029 0 1 JIAF CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H]1O[C@@H](c2c(O)c([C@]3(O)CCC(=O)C[C@H]3O)cn(C)c2=O)CC[C@@H]1C 238750003 CYNJYGDSSURTLH-XGGADXHYSA-N 489.653 4.267 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC[C@@H](OC(=O)c2ccccc2)[C@@]13C 238762827 ZZDQHFNFIQDHAR-MPJQIIORSA-N 458.551 4.079 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CCOC(C)(C)C)ncc3Cl)C2)cc1 261138911 MTALPGGOLKRGIL-LAUBAEHRSA-N 490.048 4.236 0 1 JIAF COc1ccc(C2=NN(C(=O)c3ccc(OC)c(OC)c3)[C@@H](c3ccc4c(c3)OCO4)C2)cc1 299852245 PHUSPAIEDQBTEI-OAQYLSRUSA-N 460.486 4.433 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1 586998035 GDRBCYNYFXNSIS-QPJJXVBHSA-N 478.368 4.303 0 1 JIAF Clc1cnc(Br)c(-c2nc3c(Br)cnc(Br)c3[nH]2)n1 587005914 ZJWOHBYGPQYQJU-UHFFFAOYSA-N 468.334 4.356 0 1 JIAF O=c1c(-c2nc3c(Br)cncc3[nH]2)cc(Br)cn1Cc1ccccc1 587006869 RLHOVIBQSDGZAE-UHFFFAOYSA-N 460.129 4.360 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587141541 SHQRUSZOYONPPY-INIZCTEOSA-N 457.886 4.258 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587180273 GBFRFNZTESGANF-LLVKDONJSA-N 489.321 4.061 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Br)c(F)cc2[nH]1 587183272 BYTXBXLARVOQDI-LBPRGKRZSA-N 460.088 4.312 0 1 JIAF O=C(O)[C@@H](c1ccc(F)cc1)N1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587567846 CNEZMNKDOXYIOA-FGZHOGPDSA-N 463.461 4.153 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577333 KBIJWRMKTRVDBN-ZUTJGWLVSA-N 469.534 4.432 0 1 JIAF C=CN1CC[C@H]([C@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587582907 PDOKDFDSVLUSBU-XAXKJMDRSA-N 457.482 4.250 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587677229 HIKAESZGXJGMMQ-PRWKNARSSA-N 499.174 4.261 0 1 JIAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)(F)Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587707729 WTAOAFJRTNOKBQ-XYZCENFISA-N 464.713 4.464 0 1 JIAF CCO[C@@H]1C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@]12CCCN(C(=O)C(F)(F)F)C2 587712029 ZIOJOGSSLXZKIB-HHLQROKJSA-N 493.339 4.298 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587767947 ZGTQNIJDIRNCPR-IPQOISQHSA-N 474.330 4.169 0 1 JIAF COc1cccc(C2=C[C@@H](c3ccc(Br)cc3)N(c3ccc(S(N)(=O)=O)cc3)N2)c1 957914703 TUAPTIUSUMNATF-QFIPXVFZSA-N 486.391 4.212 0 1 JIAF COCCCN1CCc2ccc(OC)cc2[C@@H]1c1cc2ccc(OC)cc2nc1N1CCOCC1 961325072 PJDIWMMPVJGFIW-HHHXNRCGSA-N 477.605 4.073 0 1 JIAF O=C1C[C@@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2cc(Br)cc(Cl)c2O1 962978575 RYZSJGAPMCGKKZ-KZULUSFZSA-N 493.087 4.186 0 1 JIAF COc1cccc([C@@]2(c3cccc(CN4CCC4)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963226306 DRHNYKPKYUJYCT-PQHLKRTFSA-N 479.580 4.340 0 1 JIAF O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1 1857611117 ZZKFQWISNWOXAO-UHFFFAOYSA-N 450.608 4.126 0 1 JIAF CCOC(=O)c1ccc(NC(=O)Nc2nc3c(s2)C[C@H](N2C(=O)c4ccccc4C2=O)CC3)cc1 1857653618 MXHJSWQRKMSSJT-MRXNPFEDSA-N 490.541 4.117 0 1 JIAF COc1cc(CCC(=O)C[C@@H](O)[C@@H](Cc2ccccc2)Cc2ccc(O)c(OC)c2)ccc1O 2356367913 GAZGRHMQJHZQTA-BKMJKUGQSA-N 464.558 4.469 0 1 JIAF O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 199958348 KCWDHXLVESWUDE-INIZCTEOSA-N 473.408 4.392 0 3 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)c1 768988 AOESRFDHRSLSDJ-GGAORHGYSA-N 454.910 4.401 0 1 JIAF N=C(N)c1cccc(Oc2ccccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 1550575 DUVLBBOBLCROSD-UHFFFAOYSA-N 486.553 4.330 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1ccc(F)cc1 4043340 SHQOQYSWTGKWHP-RSXGOPAZSA-N 461.537 4.351 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NCCCN1CCCC1=O 4153453 PZDYRPQPNFXLNZ-XTEPFMGCSA-N 485.584 4.459 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC 4153889 GKFYKRNMRXUPAB-MADREEGWSA-N 462.949 4.493 0 1 JIAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12 13672430 DRUWRKDQVHKKLD-LLVKDONJSA-N 456.890 4.043 0 1 JIAF COc1ccc(C[C@@H]2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)cc1 13834006 HWJUINLUJXIHMD-ODABINKRSA-N 494.563 4.282 0 1 JIAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@H](O)c4ccc(F)c(Cl)c4)cc[nH]c3=O)nc12 28703570 DJEARTUSVWKEAS-FQEVSTJZSA-N 478.915 4.350 0 1 JIAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2scnc12)N1CCCCC1 29063088 IYABHUIHDMKBJV-UHFFFAOYSA-N 480.409 4.486 0 1 JIAF CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1 43017638 IODIRGABCSINSK-UHFFFAOYSA-N 477.454 4.084 0 1 JIAF COC(=O)[C@@H](NC(=O)c1nc(COc2ccc3sc(C)nc3c2)cs1)c1ccccc1 45253350 DQZBOPXBZJUFBX-IBGZPJMESA-N 453.545 4.284 0 1 JIAF O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1 45339565 MUHICHNUYXZQMZ-UHFFFAOYSA-N 482.506 4.035 0 1 JIAF CN(C)[C@H]1CCc2c(c3cc(F)ccc3n2S(=O)(=O)c2ccc(Br)cc2)C1 60325825 SZOUKQKLAZNOSX-HNNXBMFYSA-N 451.361 4.199 0 1 JIAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C3 82196098 UVMIFECLJNJZSK-ZWKOTPCHSA-N 472.511 4.174 0 1 JIAF N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)c(F)cc1F 84604618 IXRYCRCZOSRBDA-BWKNWUBXSA-N 492.501 4.160 0 1 JIAF Cc1cccc([C@@H](CO)NC(=O)C2=NC=C(c3nc(Nc4cccc(F)c4C)ncc3C)C2)c1 89469382 YKSKMBYXFDOFFW-HSZRJFAPSA-N 459.525 4.320 0 1 JIAF COc1ccc(C(=O)c2c[nH]c3c(OC)c(OC)c(OC)cc23)cc1I 95589453 NTGLWDCJLWMHFH-UHFFFAOYSA-N 467.259 4.038 0 1 JIAF Cn1cc(-c2ccc(CN3C(=O)[C@@]4(CCN(CC(F)(F)F)C4)c4ccccc43)c(F)c2)cn1 95590737 VMMDWMGWVABCBG-HSZRJFAPSA-N 458.459 4.279 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95878412 SNNGQIWZJPTSCI-JHMXWDHMSA-N 452.551 4.339 0 1 JIAF C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95899532 SOHVPPIHHSDNMV-QEJRMIRFSA-N 493.604 4.013 0 1 JIAF CCCSc1c(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(OC)(C4)C3)cnn1-c1ccc(C(=O)O)cc1 101580023 BVIYZCQLSQGNHS-ZOHOMGEZSA-N 469.607 4.396 0 1 JIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3C[C@@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@@H]12)[C@@H]35 104369882 XDKZYFZYOVAAKJ-YFFUOEDFSA-N 496.644 4.043 0 1 JIAF in-man CC(=O)O[C@@H]1O[C@@H]2[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC2(OCc1ccccc1)OCc1ccccc1 105494422 KESHEDNZAORXJW-CJRSTVEYSA-N 483.561 4.318 0 1 JIAF C=C(C)C(=O)N1CC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1 141627958 IPLYUAXNQAZRLP-UHFFFAOYSA-N 460.868 4.479 0 1 JIAF Oc1ccc(O)n1-c1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccc(Br)cc1)=N2 169688641 PWAMJJXAZIRQBY-QGZVFWFLSA-N 450.296 4.356 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cccc(F)c3)cc2[nH]1 220577397 BXBGJFSNJYKABR-DLUDVSRJSA-N 460.465 4.291 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(C(F)F)c(F)c2)cn1 226107438 KQAQIPGOQYGYGU-AAEUAGOBSA-N 450.396 4.207 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC 299880762 MUZWGJRZRGTKKP-OLPOELDFSA-N 471.550 4.499 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3cc(C)cc(Br)c3[nH]2)cc1OC 586974751 GVTOPHHCNNYIDB-OAHLLOKOSA-N 455.150 4.462 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C(=O)OC)c(OC)c3[nH]2)c1 587050267 XGGSEZYRJCDEGW-UHFFFAOYSA-N 472.929 4.321 0 1 JIAF CN(C)CCOc1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 587091044 GHRGBMGRIZJPTD-UHFFFAOYSA-N 486.535 4.308 0 1 JIAF COc1ccc(Cl)cc1[C@@]1([C@@H]2CCCN(C=O)C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587500696 NJTWBKGJNVYUBB-IBVKSMDESA-N 467.949 4.483 0 1 JIAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 587512416 DFGDMIYCWBVZAB-GAKIBJFNSA-N 479.573 4.295 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612367 JQEAHUAIOXQYCQ-PGRDOPGGSA-N 458.875 4.096 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(C(N)=O)nn3)c(=O)c3ccccc23)c(O)c1 587663553 KTWNXYIOPZOJGY-UHFFFAOYSA-N 486.576 4.054 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)CC1 587764934 ASZQLPYFAODGND-FPTDNZKUSA-N 476.390 4.386 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587808249 PWYUDBCDQPPTSG-XUSGNXJCSA-N 452.320 4.248 0 1 JIAF COc1ccc2c(c1)[C@]1(C(=O)[C@@H](c3ccccc3)O2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962666441 NCDOFLIUWUJLGM-RKJPZGCHSA-N 494.547 4.288 0 1 JIAF Cc1cccnc1[C@]1(c2cccc(F)c2F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970387 GTTJHRLOMRKDNQ-OPAMFIHVSA-N 450.819 4.491 0 1 JIAF Cc1c(I)cnn1C[C@]1(C)c2ccsc2CCN1Cc1cccnc1 963002330 ZKTZADPMIIFGBA-LJQANCHMSA-N 464.376 4.226 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(c3ccccc31)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N 963153173 KFXGKCLPNULYDK-LJAQVGFWSA-N 499.567 4.037 0 1 JIAF CCN1C(=O)COc2ccc([C@@H]3c4c(C)cccc4C[C@H](CC(=O)O)N3C(=O)OC(C)(C)C)cc21 963854053 MHVWVAHDWPYKIE-KBMIEXCESA-N 480.561 4.466 0 1 JIAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(C(C)(C)C)cc2)C1 1772585781 UQQNWZMPTUHTGL-INIZCTEOSA-N 451.571 4.005 0 1 JIAF Cc1nn(C)c(C)c1CN[C@H]1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1 1772590503 MSLKSCXFHOUONY-FQEVSTJZSA-N 484.629 4.052 0 1 JIAF Fc1ccc([C@@H]2CCn3[nH]c(=N[C@H]4[C@H]5CC[C@@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)cc1F 1911582990 GDNQPTLFLSJXDP-KJOVKWNASA-N 490.480 4.255 0 1 JIAF CC(=C[C@@H]1[C@H](C(C)=CC[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C=C[C@]2(C)[C@H](O)CC[C@H](C)[C@H]12)C(=O)O 2356328579 XGCLWUDSOKKOLH-QEJGGJRKSA-N 492.697 4.334 0 1 JIAF COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)c1nc(-n2cccc2)sc1CC(C)C 2356736649 DIJVRBNNLABWIR-NHCUHLMSSA-N 458.672 4.485 0 1 JIAF O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@]21CC(c2cccnc2)=NO1 13660511 IFNPKHCPMVTMPY-RUZDIDTESA-N 477.904 4.142 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N(C)C 4204567 QLXIMHYFFPPLLD-TZIWHRDSSA-N 477.355 4.045 0 1 JIAF CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2)cc1 6181220 NCWRUPPELAWWFT-UHFFFAOYSA-N 489.597 4.188 0 1 JIAF Cc1ccc(-n2ncc(C(=O)NCCCN3CCc4ccccc4C3)c2C2CCNCC2)cc1C 9227236 BTXWSFYYOIRZGS-UHFFFAOYSA-N 471.649 4.134 0 1 JIAF COc1ccccc1N1CCN(CCCCC(=O)N[C@H]2CCCc3cccc(OC)c32)CC1 13586526 BUMLEIQSRWKWTF-QFIPXVFZSA-N 451.611 4.190 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCc4ccccc4)C[C@H]4[C@H](C2)N(C)CC[C@]341 26001590 MQZAVTQSNLATIC-BUDNTNNOSA-N 477.645 4.117 0 1 JIAF CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)CSc2ccccc2)cc1OC 26010863 AKZYPVWPMITAQX-UHFFFAOYSA-N 450.004 4.151 0 1 JIAF CCCCCC(=O)S[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 40863933 SWXTVCRTKVUDRB-HUQAVDGPSA-N 457.636 4.165 0 1 JIAF NC1CN(C(=O)c2ccc(-c3cnc4ccc(NCc5ccc(Cl)c(Cl)c5)nn34)cc2)C1 58584014 WOZGEJKWLUIPHB-UHFFFAOYSA-N 467.360 4.098 0 1 JIAF N=c1oc2ccccc2cc1C(=O)N1N=C(O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 58638752 CCMZSUGULWETKB-ZQHBMWIYSA-N 461.477 4.290 0 1 JIAF O=CN1CCN([C@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 71329523 NJAOFLAONCITFA-DEOSSOPVSA-N 461.949 4.025 0 1 JIAF Cc1cn2c(-c3cccs3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 72125757 NRMRODQKUGAUOS-UHFFFAOYSA-N 452.971 4.209 0 1 JIAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82144218 WFMUHKMHSGPPJI-UHFFFAOYSA-N 464.566 4.192 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82207310 JPJWJYPEKJPWOX-DRDXZIFKSA-N 456.627 4.029 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95702147 YXVUURBIIVURJU-LZJCXSABSA-N 495.570 4.379 0 1 JIAF Cc1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CC(F)(F)C1)c1cccc(F)c1 101330429 JTQFRDFFRSPRHZ-AFXVXQJMSA-N 475.559 4.495 0 1 JIAF COc1ccc(-n2c(CCN3C(=O)c4cccc(OC5CCC5)c4C3=O)nc3ccccc3c2=O)cc1 113765952 GRYSVNWSYASJCG-UHFFFAOYSA-N 495.535 4.164 0 1 JIAF COc1ccc2c(c1)CC[C@@H]2NC(=O)COc1cc(C(F)(F)F)c2c(C3CC3)nn(C)c2n1 117513268 ZGUXBVWYPWYBCZ-KRWDZBQOSA-N 460.456 4.056 0 1 JIAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)F)nc12)N1CCC[C@H](O)C1 118386891 ZUWQIFRIICXNQB-HNAYVOBHSA-N 474.487 4.136 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5Cl)cc4=O)nc31)CNCC2 142040318 PJLWEZPJYONFLB-UHFFFAOYSA-N 455.345 4.256 0 1 JIAF CN(c1ccc([S@](C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2)c1 169311720 DOTTWXNEOWBIKA-LJAQVGFWSA-N 462.980 4.155 0 1 JIAF CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)CN2CCCCC2)[C@@H]1c1ccccc1 169330105 ZBYTYVMPWJPWOU-LLZJGCNPSA-N 450.579 4.354 0 1 JIAF COc1ccc2sc(N3C(=O)C(=O)[C@H](C(=O)C(C)(C)C)[C@H]3c3ccccc3OC)nc2c1 169694909 YNAIYBFLAHWADJ-RTBURBONSA-N 452.532 4.202 0 1 JIAF CC(=O)OCC/C=C(\c1ccc(Br)cc1)c1sc(=S)n(CC(=O)O)c1O 169718681 BRCUEKKPIPSBOQ-QLKAYGNNSA-N 458.355 4.217 0 1 JIAF CCCCc1ccc(C(=O)OC2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 202176044 RNMYZABQYZVUBE-HHHXNRCGSA-N 498.574 4.108 0 1 JIAF CCC/C=C/C[C@@H]1CC=CC=C(C)C=CC=C[C@H](O)C[C@H](O)[C@@H](O)C=CC=CC=CC(=O)N1 253798484 VMKRIAILWBEBLR-LAEHGSPISA-N 453.623 4.378 0 1 JIAF O=C(C[C@@H]1CC=CCCC(=O)N[C@H](c2ccc(Cl)cn2)COC1=O)NCc1ccc(Cl)cc1 254133926 FYOPZVCSTLIOCA-UWJYYQICSA-N 490.387 4.152 0 1 JIAF CCOC(=O)/C=C(/OCC)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1/C(=C\C(=O)OCC)OCC 254140600 ACUAXXWAUOZMQY-RXZPDCCDSA-N 464.942 4.352 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)Cc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586987928 IBXLDFQZFRJYNP-OAHLLOKOSA-N 460.486 4.159 0 1 JIAF CCS(=O)(=O)c1ccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c2c1 587232149 LKYGYYHCDILWHC-UHFFFAOYSA-N 456.568 4.321 0 1 JIAF CN(C)c1nccc(I)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570646 OVSUWHOENYTFRA-PXNSSMCTSA-N 488.281 4.161 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCCCO)N[C@H](C)Cc2ccc(F)c(Br)c21 587747240 KXOVURIJBAXPBJ-HKZYLEAXSA-N 459.400 4.394 0 1 JIAF C[C@@]1(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953473 ISCYZDXJOMRJTR-QHCPKHFHSA-N 472.463 4.160 0 1 JIAF CCOC(=O)c1[nH]c2ccc(F)cc2c1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977929 PRVYVIXETJLBRQ-KDOFPFPSSA-N 452.816 4.104 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)C(F)(F)C(F)F 963067620 QOFUXTNNCVTDOX-VFCRVFHLSA-N 474.451 4.281 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](CC2OCCO2)(c2cccc(F)c2F)N1 963165964 BZJAKOMSBGURBX-VBKZILBWSA-N 477.813 4.243 0 1 JIAF O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl)c1ncccc1-c1ncccn1 1772606039 MSHFKNFIKQZISD-HOTGVXAUSA-N 462.863 4.369 0 1 JIAF O[C@H](COc1ccc2[nH]ccc2c1)CN1CCN(c2ccc(Cc3ccc(F)cc3)cc2)CC1 1857642730 HUKFYYFKUAPSMJ-SANMLTNESA-N 459.565 4.460 0 1 JIAF CCC[C@]1(C)C[C@@H]2OC(=O)C=C[C@H](C)CC(=O)[C@](C)(O)C[C@H](O)[C@@H](C)C=C(C)CC[C@@H]2O1 2356381541 QEXPPXSBKRZXRN-GMSZDJJNSA-N 450.616 4.276 0 1 JIAF COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 36386442 CRDAAJJBOQJPKB-CBUXHAPBSA-N 488.971 4.037 0 3 JIAF COc1cccc([C@H](C(=O)NC2CCCC2)N2CCN(c3cc(C)ccc3C)CC2)c1OC 95565618 JVJUUMRSSGRRIQ-RUZDIDTESA-N 451.611 4.243 0 3 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1F 790335 XWEYWSUIKZDVSP-ZCYQVOJMSA-N 482.596 4.260 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCCOC 4153345 KHMPAJMZDQPIEM-RBBKRZOGSA-N 491.382 4.101 0 1 JIAF Cc1ccc(Cn2c(C)c3cnn(CC(=O)N4CCN(c5cc(C)ccc5C)CC4)c(=O)c3c2C)cc1 8611153 GCHGDFVZAWAGJU-UHFFFAOYSA-N 497.643 4.137 0 1 JIAF aggregator COc1c(O)c2c(c(-c3coc4cc(O)cc(O)c4c3=O)c1CC=C(C)C)C[C@@H](C(C)(C)O)O2 15203802 OVUANGPZOASEKM-IBGZPJMESA-N 468.502 4.169 0 1 JIAF biogenic O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1)c1cccnc1 25200245 VTZSMXMANSLPEN-SIKLNZKXSA-N 494.473 4.123 0 1 JIAF biogenic O=c1[nH]c2cc(F)ccc2n1C1CCN(C[C@@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 27900810 SPAASYMJGLETCH-CQSZACIVSA-N 452.313 4.252 0 1 JIAF CCNC[C@@]1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27901467 JKTZIFAAANGVDM-SANMLTNESA-N 467.516 4.070 0 1 JIAF CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)N1CCCC1 40401445 QWGGGPZPGZEDSN-AREMUKBSSA-N 483.603 4.472 0 1 JIAF C[C@H](CCCCNS(C)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49808375 KYTZQPSUFNAFLD-YLPIWGMZSA-N 453.689 4.317 0 1 JIAF Cc1cc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)oc1C 72120596 BVOYIPGLBAGFQD-QFIPXVFZSA-N 452.514 4.420 0 1 JIAF COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccc(OC)cc2)CC1 72124435 UWDMHXWMJHLZEH-UHFFFAOYSA-N 465.377 4.187 0 1 JIAF O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2cccs2)n1 82084610 QUNAWICMRDWXPE-IBGZPJMESA-N 455.605 4.447 0 1 JIAF COC(=O)c1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82209484 PSHBRCFGDQORDK-HSZRJFAPSA-N 488.588 4.004 0 1 JIAF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)nc12 95595319 XWPJLGDKHKMXNQ-UHFFFAOYSA-N 459.594 4.447 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@@H]1C 95664601 PRIYVIVOOHHDTI-DYLHXGEVSA-N 497.636 4.164 0 1 JIAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C 95688843 XAICKZHKLVEFIU-JXQFQVJHSA-N 496.608 4.073 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccccc1F 95700025 WIOZUZDNYVUERU-ANSQWYIGSA-N 495.570 4.379 0 1 JIAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1ccccc1)O2 95700077 ZJAVDKAJIVGZAE-YPCDYVTLSA-N 487.600 4.049 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95873364 PAYVNEJBARTKTP-QKDODKLFSA-N 498.595 4.245 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95873846 OQHKJOVMVJAYBA-QQNWGBJXSA-N 470.569 4.147 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCCc4cc(F)ccc43)C(F)(F)F)cc12 101392288 IFVFBECHNMWWHJ-RCDICMHDSA-N 464.415 4.378 0 1 JIAF COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)NC(C)C)CC2 103300594 OFWYTIHNLLFNLV-INIZCTEOSA-N 476.957 4.097 0 1 JIAF CC1(C)c2[nH]nc(Nc3ccnc(C(F)(F)F)n3)c2CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1 115990960 OLUNGVPQMWVIAU-UKRRQHHQSA-N 457.460 4.279 0 1 JIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN1CCOCC1 145219350 NAHITMMJENLIPQ-JJPRUIFNSA-N 489.910 4.299 0 1 JIAF Cc1ccc(-c2nn(C(C)C)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 169340202 AAEYMKAMMSZOMQ-UHFFFAOYSA-N 482.606 4.021 0 1 JIAF O=S1(=O)c2ccccc2C(O)=CN1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 169721428 YELYMKQLVXIVMT-UHFFFAOYSA-N 455.555 4.122 0 1 JIAF CCOC(=O)[C@@H](c1ccc(O)c(OC)c1)C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1 205567181 LAYSJOVFMDCRMH-VWLOTQADSA-N 468.502 4.308 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299882454 PTXHRWYEJMRQHI-FUKRKQLDSA-N 479.574 4.149 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 299884429 TUMAXTSYXMYRBE-FYIGUIBFSA-N 494.632 4.123 0 1 JIAF Cc1cc2[nH]c(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)nc2c(C)n1 586927226 WDEOLWNYDFMNLF-UHFFFAOYSA-N 470.595 4.415 0 1 JIAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)CC[C@@H]2CN1C(=O)OC 586988465 RYRIYHHKLBSHOZ-ZTQAJYAQSA-N 486.524 4.202 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(CCN(CCC(=O)O)Cc3ccccc3)nc2c1 587193383 ISEUEBILIXLSSE-UHFFFAOYSA-N 474.355 4.022 0 1 JIAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587204956 WBPIKYYBKGOSTL-KRWDZBQOSA-N 493.461 4.052 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1cc(Cl)ccc1OC)([C@H]1CCCN(C=O)C1=O)CC2=O 587459905 FAGNEIGXKDRNHG-AVRWGWEMSA-N 471.937 4.262 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCN2CCOCC2)c(Cl)c1 587541903 GRAMJSNZWOVUFS-ZEQKJWHPSA-N 481.932 4.460 0 1 JIAF Cc1nn(Cn2ccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)c(C)c1Cl 587657294 UBNGSDKIURYGSP-UHFFFAOYSA-N 476.899 4.060 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cn4cc(F)ccc4n3)c(=O)c3ccccc23)c(O)c1 587666932 IJTUXOYIYMDIHH-UHFFFAOYSA-N 471.492 4.091 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)CCC(=O)O)(c2ccccc2Cl)N1 587697919 PPULLJDUZPKXDW-LAJNKCICSA-N 483.765 4.000 0 1 JIAF COc1ccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587739537 AMQSMEILKDBOSR-LAJNKCICSA-N 451.336 4.384 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)[C@@H](n3cncn3)[C@H](c3ccccc3)C2)N1 587759499 LKBNNZCKCOPVKF-DPVYHKBMSA-N 469.358 4.297 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)NC2CC2)cn1 587860368 UQQCZPWOWJUSGH-UHFFFAOYSA-N 453.351 4.081 0 1 JIAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(CCOc2cc(C)c(Cl)cc2C(C)C)c1OC 587943127 MVXNQZGSWBLKOG-INIZCTEOSA-N 453.919 4.098 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(C)nc3[nH]2)cc1 587953967 XJJIRLNZTXMIKK-SFTDATJTSA-N 473.485 4.091 0 1 JIAF NS(=O)(=O)c1ccc(Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 653864185 YVFKTUBHVQZJOT-UHFFFAOYSA-N 478.349 4.070 0 1 JIAF CCOC(=O)[C@]1(c2ccc(OC)cc2Br)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962642207 YTOYXCXHLZBVIL-PSLXWICFSA-N 478.383 4.158 0 1 JIAF C[C@@]1(CC(=O)Nc2ccccc2Br)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962657490 BVDKTVVMAKQILR-DNQXCXABSA-N 482.378 4.340 0 1 JIAF COc1ccc([C@@]2(c3ccc(F)c(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1OC 962928078 GLYTXRCTFWWTCV-AREMUKBSSA-N 452.501 4.121 0 1 JIAF CC(=O)Oc1ccc([C@@]2(c3ccc(Cl)nc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962969519 FRQXEOVFTQLFOY-JPYJTQIMSA-N 493.293 4.483 0 1 JIAF Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc(N2CCCCC2)n1 963190880 YFXRKIKAWUDTBR-QAPCUYQASA-N 454.880 4.136 0 1 JIAF COc1cc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccc1OCc1c(C)noc1C 963220704 FIQCLAROXCQGLV-RCZVLFRGSA-N 459.502 4.116 0 1 JIAF C[C@@H](CO)n1cc(C(=O)c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccn2)c2cnccc21 1772653473 QHUZYBLGMMECMF-HNNXBMFYSA-N 482.462 4.416 0 1 JIAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC(C)C)c12 1772653658 LGOXDFLDMZBWSO-OAHLLOKOSA-N 473.574 4.472 0 1 JIAF CC(C)Cn1nc(-c2ccccc2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2c[nH]nc2C1 1857559806 MBACUHRJZOXAQI-UHFFFAOYSA-N 458.522 4.240 0 1 JIAF COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CCCC(C)C)[C@@H]4CCC[C@H]([C@@H]2[C@@H]1C)N34 2356294733 DCJPJLWYSNSKOZ-GEEMFNLDSA-N 487.637 4.161 0 1 JIAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356648044 MONHXODQUWQNMQ-FPBKQGHRSA-N 499.746 4.442 0 1 JIAF CC(=O)Nc1cc(-c2cccc(C(=O)NCCO)c2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 61897334 ZDKUOCNVYDXYJU-UHFFFAOYSA-N 466.900 4.141 0 3 JIAF COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2nnnn2-c2c(C)cccc2C)cc1OC 95570340 PRYCWERIAFXCRF-DEOSSOPVSA-N 455.518 4.042 0 3 JIAF COc1ccc(S[C@]2(c3nc(C)no3)CC(=O)N(C(=O)C3CC3)[C@@H]2c2ccc(OC)cc2)cc1 206024874 RESWQQXRLDYSDV-RCZVLFRGSA-N 479.558 4.293 0 3 JIAF CCCCc1nn(C[C@H](O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1555165 ALBYDBQPQVBCCO-VWLOTQADSA-N 495.587 4.016 0 1 JIAF O=C(OCc1ccccc1[N+](=O)[O-])N1c2ccccc2[C@@]23O[C@]24CCC[C@H]3C#CC=CC#C[C@H]14 1649341 WHARZCKUDMDSND-GYHUNEDQSA-N 452.466 4.461 0 1 JIAF COc1ccc(C(=O)c2cc(C)cn2C/C=C/c2ccc(Cl)cc2C(=O)NS(C)(=O)=O)cc1 8576193 JQXCBYDVKZBFFH-SNAWJCMRSA-N 486.977 4.092 0 1 JIAF Cc1c(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)oc2cc3sc(N(C)C)nc3cc12 9963641 IEQQQWWJQZNKOR-UHFFFAOYSA-N 454.596 4.282 0 1 JIAF CC[C@H](C)[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 13441220 UTFHAGDGYYWINF-OYHNWAKOSA-N 456.970 4.366 0 1 JIAF CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2cccc(C(=N)N)c2)cc1 13557999 NVOPNAQVJQBBEM-UHFFFAOYSA-N 458.518 4.471 0 1 JIAF CN1CCN(CCCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1 21289547 NMLMUNQQEDDASM-UHFFFAOYSA-N 489.451 4.132 0 1 JIAF CC(C)(C)c1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O 36382825 CGCLKHPXQLUMGL-UHFFFAOYSA-N 470.573 4.234 0 1 JIAF COc1cccc(OC)c1CNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccccc2)n1 82133083 FITLZPUDKPEFJM-UHFFFAOYSA-N 498.539 4.432 0 1 JIAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccccc1F)CC(C)(C)O2 82172082 FGYVEVGSUKHCMT-QHCPKHFHSA-N 486.584 4.373 0 1 JIAF Cn1c(C(=O)NN2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc(Br)c1Br 95562740 LYGPWQQWBXUIHU-HNNXBMFYSA-N 493.608 4.123 0 1 JIAF OC[C@@H](O)CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 115424458 YJTBPEPAQZJTLG-UNMCSNQZSA-N 468.878 4.322 0 1 JIAF NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)/C=C/c1ccc(-c2cc3ccccc3o2)cc1 143779187 VJTALGROLDPLIQ-OUKQBFOZSA-N 472.519 4.299 0 1 JIAF C/C(CN1CCCC1)=C1\C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1 147123676 ASVKJLBLFIQRDJ-YVVITCHPSA-N 478.597 4.381 0 1 JIAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4CC[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 195265169 JFNSTQOJRFLZLL-MWIVGIEESA-N 487.566 4.051 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccc(C(F)(F)F)cn2)C3)c1 473179622 ZCQGIQWXNQYEOH-AYBZRNKSSA-N 457.456 4.062 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(ccc5ncccc54)[nH]3)cc2)cc1 586943963 CXJRFDOJBLNNTN-UHFFFAOYSA-N 456.527 4.459 0 1 JIAF O=S(=O)(c1cc(-c2nc3ccc(CCO)cc3[nH]2)ccc1Cl)N1CCc2ccccc21 586956717 SXAKMPJXHFIIMM-UHFFFAOYSA-N 453.951 4.170 0 1 JIAF FC(F)(F)c1ccn(Cc2cc(-c3nc4cc(I)ccc4[nH]3)no2)n1 587117153 AHODLEIXUCJAIZ-UHFFFAOYSA-N 459.169 4.086 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5cn[nH]c5cc4[nH]2)cn3C2CC2)C1 587171991 BXYUUWXOGDOUTA-OAHLLOKOSA-N 471.540 4.213 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342723 GUKYRVDYKPWGDT-PUUVEUEGSA-N 499.535 4.449 0 1 JIAF CCOC(=O)C1=C[C@@H](COc2ccc3ccccc3c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ON1 587437925 BKHNVMRXMUNFET-SRLOGKKOSA-N 487.508 4.066 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](Cn1nnn(-c3ccccc3Cl)c1=O)(C(C)(C)C)CC2=O 587460396 FYVFIYQYHJVRGW-DEOSSOPVSA-N 470.957 4.191 0 1 JIAF CS(=O)(=O)C[C@]1(c2ccccc2C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545255 HADNHEUBGKVODW-DENIHFKCSA-N 478.444 4.313 0 1 JIAF COc1cc(I)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587569806 MCWDIMLXNVBJSI-PXNSSMCTSA-N 475.238 4.103 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@@H]2Oc4ccccc4C(=O)[C@@H]2C(=O)c2ccco2)OCO3)n1 587586891 LLHNPKLKRCTDLC-RDGATRHJSA-N 474.425 4.094 0 1 JIAF O=C1CCN(c2nc(Cl)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)s2)CC1 587613073 NESZUWOBFBSRHH-VQIMIIECSA-N 456.907 4.374 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@@H]2N[C@H](C)Cc4cc(Br)c(F)cc42)OCO3)n1 587798872 XAUBNZJUIUKDFD-LADRHHBVSA-N 476.302 4.211 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)NCc3ccco3)cc2)N1 587842376 UVTPQXQMHXHBFK-JLCFBVMHSA-N 493.398 4.457 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(C)nccc3[nH]2)cc1 587953262 IFDXVIZNRXJZJE-VXKWHMMOSA-N 473.485 4.091 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccc(OC(C)=O)cc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962627179 OWXXYOGRKOXPOR-WGDIFIGCSA-N 455.551 4.092 0 1 JIAF O=C1[C@@H](c2ccc(O)cc2O)Oc2ccc(O)cc2[C@]12c1ccsc1CCN2Cc1cccnc1 963007861 KCJGXMUTEPKODN-XNMGPUDCSA-N 486.549 4.265 0 1 JIAF O=C(O)c1cccc2c1CCN[C@@]21C2=C(N=C3SCC(=O)N3[C@@H]2c2ccccc2F)c2ccccc21 963125281 SPKZUTRNYHOELB-NAKRPHOHSA-N 497.551 4.324 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccc(Cl)nc2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963141802 KSXVKBLDZREYLD-IVZQSRNASA-N 495.985 4.025 0 1 JIAF C[C@]1(CCS(=O)(=O)c2ccccc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963188352 WHGMXJHHWZTGDW-IEBWSBKVSA-N 461.889 4.037 0 1 JIAF CN[C@@H](C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)c2cc3ccccc3[nH]2)n1 1772571330 PMURSMOAXIMMHU-INIZCTEOSA-N 481.560 4.293 0 1 JIAF O=c1ccc(OCCCN2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1 1772577327 RWHYEHYPRKFBDK-UHFFFAOYSA-N 473.404 4.126 0 1 JIAF CO[C@@H]1[C@@H]([C@](C)(O)C(C)(C)C)[C@H]2CC[C@@]13Oc1c(O)ccc4c1[C@@]31CCN(CC3CC3)[C@H](C4)[C@H]21 1772604743 WBANCDNNDMMESV-HDDHQUTPSA-N 467.650 4.270 0 1 JIAF Cc1cc(=O)oc2cc(NC(=O)CCCCCCNC(=O)c3ccc4c(c3)OCCO4)ccc12 1772632551 NTMIRRBSMKVUQB-UHFFFAOYSA-N 464.518 4.192 0 1 JIAF Cc1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1NC(=O)COc1ccc2c(=O)ccoc2c1 1857555364 IUGULBODUYWCPQ-UHFFFAOYSA-N 471.513 4.437 0 1 JIAF COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C 1857765562 KSXRLXDWKILACH-UHFFFAOYSA-N 493.470 4.474 0 1 JIAF CCOc1cc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCCN32)cc(OCC)c1OCC 8609670 JRGLGIFTILGBCK-NRFANRHFSA-N 467.566 4.124 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3c2-c2ccccc2C3=O)CC1 13526221 VUDZLQDQARJUEH-UHFFFAOYSA-N 469.585 4.239 0 1 JIAF CCCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746922 JIGJEGNQTUNWHV-WDDWZANVSA-N 496.604 4.304 0 1 JIAF C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(=O)N1CCOCC1)CC1CCCCC1 40950820 LMIDTIHLIAUTKA-ICSRJNTNSA-N 499.574 4.337 0 1 JIAF COC(=O)c1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)c1 58569324 UEOQWFSGDDLBLM-AWNIVKPZSA-N 456.454 4.050 0 1 JIAF O=C(CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCc1ccccc1 66263922 WRISMULCHVRNTL-UHFFFAOYSA-N 489.616 4.389 0 1 JIAF CSc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1 73169529 GEZXVIRLKBPCAU-UHFFFAOYSA-N 453.470 4.403 0 1 JIAF CCN(CC)CCCNc1nc(NCCc2ccc(O)cc2)c2cc(OC)c(OC)cc2n1 82128212 WVQVGWKFXGCGJV-UHFFFAOYSA-N 453.587 4.151 0 1 JIAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129178 BHUCWYCFEBBKBV-MRXNPFEDSA-N 476.499 4.487 0 1 JIAF COc1ccccc1CCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccco1 82142999 PPQIDZZYEIMGCN-UHFFFAOYSA-N 488.544 4.347 0 1 JIAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC(C)(C)O2 82172943 LKAQZVOVMDGUSD-CUYJMHBOSA-N 494.632 4.419 0 1 JIAF O=C1CCCN1CCCn1c(-c2ccsc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179576 YEGCDNJSQZKPJL-UHFFFAOYSA-N 464.570 4.361 0 1 JIAF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 85600146 LLFIMDUWAVPJEJ-KUFDHPJGSA-N 464.687 4.419 0 1 JIAF in-man O=C(NCc1ccc(CC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1ccccn1 95552479 HPSXNGYRKXICLD-QFIPXVFZSA-N 453.464 4.242 0 1 JIAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@@H]34)cc2)c1 95876936 UCYIGQFVGGCNHQ-BFLUCZKCSA-N 498.670 4.037 0 1 JIAF O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1 96258415 CUFBUESSXCZHQS-UHFFFAOYSA-N 475.980 4.485 0 1 JIAF O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ccc(Br)cn1 96273539 PXTWAEPBSCCMEY-UHFFFAOYSA-N 467.275 4.341 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4cccnc4)c31)[C@H]1CC[C@H](C2)N1 100633169 VNWFRBHWYJEWLU-XMSQKQJNSA-N 459.571 4.334 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3C[C@H]4C=C[C@H]3C4)cc2)cc1 101076243 QRYNIQQRBVXXSN-MDKPJZGXSA-N 461.591 4.003 0 1 JIAF CC(C)(C)C1CCC(CN2CCN(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1 103252558 YZJPTDRHMZEKRM-DDJHWDJXSA-N 481.733 4.408 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114977230 HNOSPNJMFDPDBU-QHCPKHFHSA-N 463.043 4.357 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@H]3CCc4ccccc43)cc2[nH]1 136546447 UNSSDYWFCJECBX-NVQXNPDNSA-N 454.486 4.078 0 1 JIAF COc1cc(-c2oc3c(Cc4ccccc4O)c(OC)cc(O)c3c(=O)c2OC)ccc1O 136571483 OWZTUNRPHSOMBO-UHFFFAOYSA-N 450.443 4.193 0 1 JIAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 146283596 CSRLGIFIIUCCJZ-AWEZNQCLSA-N 487.519 4.236 0 1 JIAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 169712733 QPDSOWDVJDYVDL-SJORKVTESA-N 450.322 4.055 0 1 JIAF COc1cc([C@@H]2NC(=O)N=C(C)[C@H]2C(=O)OCC(F)(F)F)ccc1OCc1ccccc1 169729896 KTTHPFBQJHKKKN-MOPGFXCFSA-N 450.413 4.221 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)N3CCC(O)CC3)no2)cc1C#N 202712124 KIALPTLWECVGBJ-HSZRJFAPSA-N 487.560 4.216 0 1 JIAF Cc1cc(C(F)(F)F)ccc1N1C(=O)COc2cc(S(=O)(=O)Nc3nccs3)ccc21 220314009 FWZRKYIFINWMMW-UHFFFAOYSA-N 469.466 4.328 0 1 JIAF CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(OC)cc4)cc(C(N)=O)nc3c2)cn1)C(F)(F)F 221610163 NXCMSLDZYALNKL-DEOSSOPVSA-N 484.478 4.414 0 1 JIAF CCn1cc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc(N2CCOCC2)c1=O 225963177 UDVFQNCDNUGGGY-UHFFFAOYSA-N 486.494 4.346 0 1 JIAF C[C@@H]1O[C@H](SCCCc2ccc(C(F)(F)C(F)(F)c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@H]1O 253852677 MQUREFZLPJNJOK-QLGJKCLRSA-N 474.516 4.064 0 1 JIAF Cc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1 261184742 XASDFFVVUGREBP-JOCHJYFZSA-N 459.937 4.294 0 1 JIAF O=C(OCC1CCN(C[C@H]2CCC[C@H](C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2 299830779 OSFQBYIRERQOSH-PMACEKPBSA-N 454.567 4.184 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299879393 KQKPBYRRLIWONW-ZZLPTCMGSA-N 459.949 4.057 0 1 JIAF COc1ccc(C[C@@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)c1ccccc1 473124119 NBQIFBIEOUCUIS-GOSISDBHSA-N 478.497 4.374 0 1 JIAF COC(=O)c1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 586964222 ZFTNOUFAXOSYDJ-UHFFFAOYSA-N 455.927 4.134 0 1 JIAF O=C(CCc1nc2cc(Cl)cc(Br)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024392 YEYFMESYURFEKT-UHFFFAOYSA-N 463.748 4.464 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2c(F)cnc(Br)c2[nH]1)c1ccc(F)cc1 587170334 REVBSQZJGMTFLS-OAHLLOKOSA-N 479.306 4.067 0 1 JIAF CCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334612 JUELXBBJGUZXIW-VAPDBKPJSA-N 469.509 4.031 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)[C@H]1c1ccc(F)cc1 587338380 CGMQSEPNTVBFEV-JYFHCDHNSA-N 458.445 4.142 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CCS(=O)(=O)c3ccc(Br)cc31)CC2=O 587494041 VXMUNVYZXVTWEZ-FQEVSTJZSA-N 451.338 4.145 0 1 JIAF COCCC[C@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577730 LKMOQFQQRPWQNI-RGIAPHJHSA-N 457.523 4.432 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cc(-c4ccc[nH]4)[nH]n3)c(=O)c3ccccc23)cc1OCC 587669201 JLZBARJTVHBLMG-UHFFFAOYSA-N 469.501 4.268 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)CCC(=O)O)(c2ccccc2Cl)N1 587697921 PPULLJDUZPKXDW-QKVFXAPYSA-N 483.765 4.000 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(OC(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587713449 CXVSQTZXNXQYQJ-MQJDWESPSA-N 486.284 4.100 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Oc3cc(OCC(=O)O)ccc32)N1 587835647 WXVOAJLPKRBRRP-VERVWZFWSA-N 464.331 4.391 0 1 JIAF C[C@H](Oc1cccc(C(F)(F)F)c1)[C@]1(/C=C/N(C)C)N[C@H](C(=O)O)Cc2cccc(F)c21 962916466 DWZQBBMBGWGPDM-WBDHFICTSA-N 452.448 4.182 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1ccc3cnn(C)c3c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963819940 ZDBGWGOVQGOATK-HHHXNRCGSA-N 494.551 4.429 0 1 JIAF CC(C)CN1CC(C(=O)Nc2ccc(CN(C)C3CCOCC3)cc2)=Cc2ccccc2C1=O 1772579214 GFPQVBFMWGEXEV-UHFFFAOYSA-N 461.606 4.431 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2CCC[C@H](c4ccc(Cl)cc4)C2)C3=O)cn1 1772580952 WMGXCCCFAWKKGK-ICSRJNTNSA-N 450.970 4.426 0 1 JIAF COc1c(Cc2cccc3ccccc23)c(N)c(=O)n2c1SC[C@@H]2C(=O)Nc1ccccc1 1857554888 NZTRRKDQMSLOEU-OAQYLSRUSA-N 457.555 4.469 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](N4CCc5ccccc54)C3)cc2c1 1857568255 KGPVGQGUKLBCKK-HHHXNRCGSA-N 480.568 4.050 0 1 JIAF CCOc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 1857574799 ABPSPQITFLVJSN-UHFFFAOYSA-N 458.470 4.462 0 1 JIAF Cc1cccc(/C(Br)=C(/NC(=O)c2ccccc2)C(=O)N[C@H](CO)Cc2ccccc2)c1 1857635597 PPTQYEMVLAMFPP-ACOCPHQRSA-N 493.401 4.208 0 1 JIAF COc1cc2nc(N3CCCCC3)[nH]c(=NC3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC 1857655193 BTPZPOCHSMSRIQ-UHFFFAOYSA-N 479.600 4.275 0 1 JIAF Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc([C@@H](c3ccccn3)N3CCCCC3)ns2)[nH]1 1857756001 JGQWCDPUDLKBMX-JOCHJYFZSA-N 471.594 4.020 0 1 JIAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NCc3ccccc3)c3nc(-c4cccnc4)sc3C[C@@H]12 2356626150 MCNIGQYLARGJDO-UHFLUVHDSA-N 491.657 4.327 0 1 JIAF CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]13CCCC(C)(C)[C@H]1[C@@H](OC3=O)[C@H]2OC(C)=O 2356689868 CEEMRWKKNNEQDT-PFMZIPKWSA-N 472.534 4.268 0 1 JIAF C=C1NC(=O)C2=C1[C@H](C(=O)O)[C@](C)(C(C)=CC=CC=C[C@H](C)[C@H](O)C(C)C)C1=C2[C@H](C)[C@H](O)CC1 2356715472 XZVXDGKWYMFGNR-JIZSTSSDSA-N 481.633 4.446 0 1 JIAF CC[C@H](C(=O)Nc1cc(F)ccc1F)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O 8593468 OJGQQMLCADLQCV-HXUWFJFHSA-N 451.477 4.375 0 3 JIAF Cc1ccccc1Oc1ccc2c(c1)[C@@H]1C[C@H](N(C)C(=O)c3cccnc3)[C@H]([C@H](C)O)C(=O)N1CC2 61923984 HJXFDCBORNDRNA-MUSDWVDSSA-N 485.584 4.150 0 3 JIAF CCOC(=O)[C@H]1CCCCN1C(=O)/C(=C/c1ccc(OC)cc1)c1ccc(OC)c(OC)c1 61948159 RCMMBWYCLAOOND-QEQIRTOISA-N 453.535 4.197 0 3 JIAF COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1cccc(OC)c1 199728268 DPOOWCNGVYETRZ-LJQANCHMSA-N 461.381 4.336 0 3 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4041007 ZINSQBKIJBAQKI-GGAORHGYSA-N 460.981 4.095 0 1 JIAF CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3ccccc3Cl)cc21 8597309 VKMNVJGYTCFORW-UHFFFAOYSA-N 454.935 4.083 0 1 JIAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccnc3ccccc23)cs1)C(C)(C)C 49072153 UFYBRZNLJSOXHH-WQTXXOFMSA-N 479.650 4.161 0 1 JIAF CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2[C@H]2[C@H]3C[C@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@H]35 49872433 XDKZYFZYOVAAKJ-HSLBKBPXSA-N 496.644 4.043 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1NC1CCN(C)CC1 58603486 DOQWXXFLJCNROA-UHFFFAOYSA-N 474.410 4.318 0 1 JIAF C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C=C[C@H]1O 66103803 CHRXFDFTUNRGAB-XZUAUHNRSA-N 486.649 4.291 0 1 JIAF CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)c2ccccc2)c1 71340430 GOWXCQHLZOLDPC-VWLOTQADSA-N 495.574 4.031 0 1 JIAF COc1cc(-c2nc3c(NCc4cccs4)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82190060 NAPQEDHEROGRIX-KRWDZBQOSA-N 464.595 4.365 0 1 JIAF COc1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1 84668394 PAXLCSWEANOZBY-UHFFFAOYSA-N 495.557 4.100 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@@H](C)CO2 95688631 DDLXNYQUNGDADK-BERHBOFZSA-N 495.664 4.474 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1)O2 95699880 KBAXATUKCMCJRY-GNMOFYLKSA-N 489.616 4.109 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc2ncc(-c3ccccc3F)cc2C1=O 95700024 WIOZUZDNYVUERU-UYXZNNOOSA-N 495.570 4.379 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1 95733967 SHPIGGYHGMASQB-QZTZHPFYSA-N 496.583 4.172 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)C 95833203 AMTCSDPGESNBEJ-CEYNDMKZSA-N 490.604 4.266 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1c(-c2ccccc2)noc1C 104615187 YURQXOKDUQSZND-RPWUZVMVSA-N 491.588 4.375 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CC=C(c2ncc(C(CO)CO)cc2Cl)CC1 145715800 DWFKODCRHDECRG-UHFFFAOYSA-N 455.864 4.143 0 1 JIAF Cc1noc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3COC(C)C)cc2)n1 169696608 KFSJFGNSRGVBME-GOTSBHOMSA-N 475.545 4.468 0 1 JIAF COc1ncc(-c2cc3c(n2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cc(C)nn2C)C3=O)c(OC)n1 216224185 SYFLQGBLVFJSKU-HSZRJFAPSA-N 497.559 4.207 0 1 JIAF O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)c1ccc(Br)cc1)c1nsnc21 219735358 NBUCUZBEDOCTJH-UHFFFAOYSA-N 485.340 4.062 0 1 JIAF C[C@@H]1CN(CCc2ccccc2)[C@H]2C[C@H](NC(=O)CCCN(C)C)C[C@@]1(c1cccc(O)c1)C2 261176323 UXUWQRWGVZEJFT-IPXCCWATSA-N 463.666 4.204 0 1 JIAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CCc3ccccc3)N(C(=O)c3ccco3)C2)c1 299878922 JYOKKRUBILLYBB-ZPZUNKDASA-N 476.573 4.226 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)N3C[C@H](C)O[C@@H](C)C3)c(OC)c1)CC2=O 587475414 LPJXDXURYXUCLK-UAVUOLJFSA-N 483.561 4.074 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(C=C(C(=O)O)Oc3c1c(OC)c1ccoc1c3OC)CC2=O 587476369 BSLMWNSYZYZHAS-VWLOTQADSA-N 466.442 4.330 0 1 JIAF COc1cc(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCC(=O)O 587549708 SXSLKSMROZUTOU-AUSIDOKSSA-N 456.834 4.221 0 1 JIAF Nc1c(C(=O)O)ccc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587582267 ZGUPKASBRUTUDY-RBISFHTESA-N 479.444 4.122 0 1 JIAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1nc(=NC(=O)c2ccc(F)cc2)s[nH]1 587623038 XHVJTDVHBATIPM-UHFFFAOYSA-N 471.315 4.447 0 1 JIAF COC(=O)[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587685737 YPMMMUDMORJBIH-MGNBDDOMSA-N 457.137 4.302 0 1 JIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587758208 CDEHJZXXWHPRMM-BIFSNJIPSA-N 461.375 4.013 0 1 JIAF COc1ccc([C@@]2(/C=C3\NC(=O)CS3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587853533 ACRQSUKVGSSWKY-XPJSDNNWSA-N 463.372 4.079 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cccc(-c3ccc(S(C)(=O)=O)cc3)n1)N(C)[C@H](C)C2 962620682 ACDMRMFOVYPZJK-CPJLOUKISA-N 452.576 4.135 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@]3(C2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c23)C1 962647069 XMRMZDPCJBMALJ-YDFBLROQSA-N 470.488 4.191 0 1 JIAF CCC[C@@]1(c2cc3cc(Br)ccc3oc2=O)NCCc2ccc(C(=O)N(C)C)cc21 962932597 SCVUJNRIIQSWBI-XMMPIXPASA-N 469.379 4.447 0 1 JIAF C[C@@]1(Cc2nc(-c3ccc(Cl)cc3)no2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962996672 QEAYXXMSHRAWQQ-XOBRGWDASA-N 454.260 4.378 0 1 JIAF Cc1c(OC[C@@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccc2c3c(c(=O)oc12)CCC3 963220957 JAWHIDRSCGMFEU-QDPGVEIFSA-N 470.525 4.031 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c(N2CCC3(CC2)OCCO3)nc2c(C)cccn2c1=O 963227433 JKGATVCIRMFIAC-PXDATVDWSA-N 488.632 4.092 0 1 JIAF Cc1c([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(C)n(C(C)C)c1C 963663406 AIEYDPVKHCSYIJ-OHSXHVKISA-N 489.616 4.197 0 1 JIAF Cc1ccc(/C=C/C(=O)N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4N)cc3)CC2)cc1 1772609575 USAAMWYEVRTBRS-AWNIVKPZSA-N 458.537 4.331 0 1 JIAF C[C@H](c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3ccncc3)nc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c1cc([C@H]2CN3C(=O)CN(C4CC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 2128537 CFSWMBRBLQDITE-PIIWDFAUSA-N 473.573 4.158 0 1 JIAF biogenic CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4041104 BYXUGPMFIJFDEB-FYYLOGMGSA-N 460.981 4.095 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153962 TYXMSELDBLVYGO-FESMNKHTSA-N 471.557 4.067 0 1 JIAF O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1NS(=O)(=O)c1cccc2ccccc12 13476870 ZJKHZMBTZHIBGZ-HSZRJFAPSA-N 474.538 4.066 0 1 JIAF Nc1nccc(Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc2)n1 14957528 CIKVOSWVTAMFQS-FQEVSTJZSA-N 451.534 4.295 0 1 JIAF CCOC(=O)CC[C@H](C(=O)OCC)N1C(=O)CS[C@H]1c1cccc(Oc2ccccc2)c1 26967118 AADAFUXSFAXHGZ-OFNKIYASSA-N 457.548 4.328 0 1 JIAF COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1 28656353 CGPUDIUUVSBGLW-DJKKODMXSA-N 467.518 4.319 0 1 JIAF COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c2c1 40430131 JRLWCVYDISBEGH-UHFFFAOYSA-N 464.499 4.146 0 1 JIAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)([C@H]2CCCCN2C)CC1 40867197 YOXAXZMACJPJQC-HXUWFJFHSA-N 490.497 4.030 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4ccccc4Cl)ccc3CC[C@H]2O)cc1 40879556 TYNQGLOMHFJZTK-DNQXCXABSA-N 485.005 4.481 0 1 JIAF CCCCN1CC(=O)N2[C@@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@@H]2C1=O 49785005 CVBFMUUIINJHRK-OFNKIYASSA-N 466.379 4.415 0 1 JIAF O[C@@H](CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1cccc(F)c1 64549465 NCZAPZAYKFNURN-NRFANRHFSA-N 478.593 4.496 0 1 JIAF CS(=O)(=O)c1ccc(C2=NN(C(N)=S)[C@@H](c3cccc(OCc4ccccc4)c3)C2)cc1 66252541 IUHZXOSZCGGWQV-HSZRJFAPSA-N 465.600 4.064 0 1 JIAF O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC1CCC1 71318175 RXDSHBPQPIRHPX-MSOLQXFVSA-N 451.489 4.283 0 1 JIAF Cc1cc(OCCN2CCOCC2)ccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-] 73168891 WIRJCECLJSKDCS-UHFFFAOYSA-N 477.511 4.500 0 1 JIAF COc1cccc(CCNc2nc(N(C)C[C@H](O)c3ccccc3)nc3cc(OC)c(OC)cc23)c1 82128362 FGJJPRKHEFZLMX-DEOSSOPVSA-N 488.588 4.480 0 1 JIAF CCCC[C@H](Nc1nc(-c2cc(OC)c(OC)c(OC)c2)cs1)C(=O)NC[C@@H]1CCCO1 82194621 VPUGGYRSGXWTTR-IRXDYDNUSA-N 463.600 4.102 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 82196554 QQSCYISAOSILJO-YKTLTYGLSA-N 490.644 4.429 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@H](C)CO2 95688630 DDLXNYQUNGDADK-XXAUWVGASA-N 495.664 4.474 0 1 JIAF O=c1nc(CN2CCOCC2)[nH]c2cc(-c3cn(Cc4ccccc4)c4ccccc34)sc12 96909535 CBZPVSKPUJNAJC-UHFFFAOYSA-N 456.571 4.487 0 1 JIAF COc1ccccc1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2ccccc12 103233109 ZAOHUDBTLMWIMN-FQEVSTJZSA-N 458.518 4.325 0 1 JIAF O=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)n2)cc1 103259586 FCHMFSXLEKRTPW-QFIPXVFZSA-N 490.585 4.442 0 1 JIAF CC[C@H](O)[C@](CC)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cccc21 141957383 ASSOYOVZFAFEDA-PMACEKPBSA-N 455.502 4.351 0 1 JIAF CN(C)c1ccc(Nc2ccc(S(=O)(=O)NCC3CCOCC3)c(C(F)(F)F)c2)cc1 145729445 HWTXHQCGKKGERI-UHFFFAOYSA-N 457.518 4.220 0 1 JIAF CN1CCC(c2cccc(Nc3nc4c(-c5cccc(N(C)S(C)(=O)=O)c5)cccn4n3)c2)CC1 146985286 WDBHENZTEUAYHU-UHFFFAOYSA-N 490.633 4.345 0 1 JIAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)C[C@@H]3C[C@@H]32)c2ccccc21 148290810 VERSLSAMPJEQIQ-NXXSPTCGSA-N 487.438 4.100 0 1 JIAF CCOc1ccc(N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148577289 KSWVXKZFHXBBOK-IBGZPJMESA-N 474.529 4.299 0 1 JIAF Cc1nc2cc(-n3ncc(C(=O)c4cc(-c5cccnc5)c(-c5cccnc5)[nH]4)c3N)ccc2[nH]1 150068235 SFLNGTDFCHOKBR-UHFFFAOYSA-N 460.501 4.322 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(Cl)ccnc3[nH]2)cc1 586948767 KMVKCSLAAGLESB-UHFFFAOYSA-N 488.953 4.495 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)cc2)c1C(F)(F)F 587115074 MEHPAVDNAHPXML-UHFFFAOYSA-N 498.509 4.363 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(I)cc2[nH]1 587184440 SYOFTUVUHDYGNO-GFCCVEGCSA-N 489.098 4.015 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 587485326 VDCBRMYQLZVPQB-CLJLJLNGSA-N 462.454 4.182 0 1 JIAF C[C@@]1(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572320 RVSRDYYFXAEQMB-CPJSRVTESA-N 491.500 4.020 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCNCC2)(c2ccc(Br)cc2)N1 587683000 SVKRYVIISAQKOY-LHSJRXKWSA-N 497.250 4.034 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(N)=O)c3ccc(Br)cc23)N1 587686762 SSVFTLLRDILTHB-WVDJIFEKSA-N 495.190 4.414 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc2ccsc2c(=O)n1CCN1CCCC1 587863594 CYMQZXFIHHSRKE-UHFFFAOYSA-N 489.523 4.434 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C 587866025 BFMZANVKUVUVSX-SFHVURJKSA-N 493.486 4.467 0 1 JIAF COc1cccc(Cc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1 587931331 NVJDAQTWAFOKKG-UHFFFAOYSA-N 469.589 4.162 0 1 JIAF Cc1cnc([C@@]2(C)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nc1 963016892 VJDKLEVLRCUTOV-CJFMBICVSA-N 460.921 4.335 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CCC(=O)O)c1ccc(F)c(Cl)c1 963136791 GFWQTTFRTNBDSE-VFNWGFHPSA-N 484.933 4.290 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C1=COc3ccccc3[C@@]13NCCc1ccc(O)cc13)OCC2 963350364 BBYNKLIHDLFVFL-NSOVKSMOSA-N 457.526 4.389 0 1 JIAF C[C@H](NC(=O)c1c(N)nn2ccccc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 1772612549 DGPKQQCMXOJNFZ-HNNXBMFYSA-N 457.921 4.365 0 1 JIAF CNC(=O)c1cc(Nc2ncnc(N3CC(COc4ccc(C(F)(F)F)cc4)C3)n2)ccc1Cl 1772624831 VVYONTPSIMHEER-UHFFFAOYSA-N 492.889 4.162 0 1 JIAF O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCNCCCNC1CCCCC1 1857536366 XYYVVQZEFAANFR-UHFFFAOYSA-N 464.654 4.098 0 1 JIAF C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356832114 JTTGPCRBDUOCGG-JZDWQNRTSA-N 483.715 4.427 0 1 JIAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3cccc(Cl)c3)cc1)N[C@@]2(CC(C)C)C(=O)OC 61959697 LIDZMZHTXXDAAI-PIXQIBFHSA-N 468.981 4.230 0 3 JIAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H](CCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 72105051 DXYPTCOWADTLRV-RUZDIDTESA-N 475.564 4.359 0 3 JIAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1F 768390 ONROCDRDFZYSNE-OFNKIYASSA-N 479.577 4.059 0 1 JIAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(C(N)=O)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 4176674 HGCQMELUMXCAEU-IZZNHLLZSA-N 489.616 4.033 0 1 JIAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1OC 4206297 KVZOUGYTRZRFAH-ZTNFWEORSA-N 481.774 4.090 0 1 JIAF COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4207044 DDDSSXWVEBWLCQ-MJGOQNOKSA-N 469.738 4.486 0 1 JIAF COc1c(-c2ccccc2)oc2c3c(ccc2c1=O)OC(C)(C)[C@@H](OC(C)=O)[C@@H]3OC(C)=O 13480489 DAEKLSRTBVWKGC-VWNXMTODSA-N 452.459 4.176 0 1 JIAF biogenic O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc4c(c3)OCO4)N2C(=O)N1Cc1ccccc1 13527991 QOGJNLHYSHKWAO-BWKNWUBXSA-N 451.482 4.375 0 1 JIAF O=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1 14907409 ZVCYAYFZGSWKCW-VIJSPRBVSA-N 462.634 4.269 0 1 JIAF COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N23)c1 16031707 LROAAUPURJQDKB-YWEHKCAJSA-N 499.542 4.209 0 1 JIAF biogenic CC(C)C[C@@H]1CS(=O)(=O)N(COP(=O)(OCc2ccccc2)OCc2ccccc2)C1=O 27626221 RJOFPDLEJMTKGB-OAQYLSRUSA-N 481.507 4.337 0 1 JIAF O=S(=O)(NN1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)[C@@H]1O)c1ccccc1F 28569165 DSRXVQVWFFZPMF-ODDCISTRSA-N 465.380 4.019 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(NCc2ccccc2)nc1-c1cc(OC)c(OC)c(OC)c1 82144555 RHBNTPIWPVWERD-MRXNPFEDSA-N 450.539 4.310 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCC3CC3)ncnc21 82180168 YDTJPLDUNALGMP-UHFFFAOYSA-N 474.487 4.226 0 1 JIAF C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cccnc3)c(Cl)c2)n1 84714799 WKWVGTVCKYMBGT-UHFFFAOYSA-N 463.885 4.100 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2OC[C@H](C)NC[C@@H]1C 95663657 VSNOTZHHPOMKDC-PONJGIIJSA-N 474.989 4.078 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)c1ccccc1 95678566 QXIWLMKZHSHPSY-PFPZSTESSA-N 486.612 4.484 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2 95680942 WNEJRGGGAXAKRF-OSWQYVSFSA-N 485.600 4.180 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95865292 FHVMFMOLSIFJFC-DGUDUIIESA-N 497.611 4.294 0 1 JIAF Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 96172491 JLSQIRYBAOJFIE-OAQYLSRUSA-N 489.649 4.227 0 1 JIAF Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(C2(C(F)(F)F)CCC2)c1 98194724 OKIYKVMOQGAJPK-IBGZPJMESA-N 467.517 4.369 0 1 JIAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1 108639041 IZGNURQCEXRYHW-SFTDATJTSA-N 463.331 4.304 0 1 JIAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc5ccccc5c4Br)C[C@H]3C2)n1 116825734 NLRXSLXVPWHPJU-HDICACEKSA-N 451.368 4.218 0 1 JIAF O=C(O)[C@@H]1[C@H]2CN(c3ccc(C(=O)N4CC[C@@H](c5cccnc5)C4)c(SC4CCCCC4)n3)C[C@H]21 142633148 HEAOWUYQOYGPJY-MWIHYIROSA-N 492.645 4.298 0 1 JIAF C=CC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1 143242265 MDOOZFHNLMQRHG-UHFFFAOYSA-N 452.518 4.217 0 1 JIAF COc1ccc(Cc2cc(C(=O)C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)c3ccccn23)cc1 167763999 LNZCEULLEVKFQA-UHFFFAOYSA-N 470.312 4.300 0 1 JIAF C[C@@H]1C[C@@]2(CCN1[C@@H]1CCCC[C@@]1(O)c1cccc(F)c1)C(=O)NC[C@@H]2c1ccc(F)cc1 169361870 FEJOUUANXZMYSD-AZDFSIIUSA-N 454.561 4.479 0 1 JIAF CC1(n2cc(C(=O)c3cncc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c3cncnc32)COC1 169708076 USNALTQIAGNVOO-UHFFFAOYSA-N 481.434 4.074 0 1 JIAF O=C(NCc1cccnc1)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1 220079301 VXZHNKHENMMTRP-UHFFFAOYSA-N 477.446 4.432 0 1 JIAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@@H]3CCc4ccccc4[C@H]3C2)CC1)c1ccccc1 253703335 ORPLAJNEPSJMDF-GQUJEBGOSA-N 451.636 4.262 0 1 JIAF O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(OC(F)(F)F)c1 299839261 SBBQXRAHGMRHHD-IBGZPJMESA-N 465.472 4.383 0 1 JIAF C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 299888101 ZWGXRXVLJUBAPE-ODFQLVLFSA-N 450.579 4.266 0 1 JIAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586951137 IQEUVZVITRZKAD-UHFFFAOYSA-N 471.280 4.027 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@H]2[C@H]1C(=O)O 586987496 BUUWYIICYXTNRW-USGALAMMSA-N 472.497 4.112 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2c1 587069271 HJOZERKYLVDRMV-UHFFFAOYSA-N 455.923 4.451 0 1 JIAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587117161 HOZVMTJEQRCFJS-UHFFFAOYSA-N 455.849 4.436 0 1 JIAF O=S(=O)(NCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)c1ccc(F)c(F)c1F 587134666 ULCLGYHMAVVNEL-UHFFFAOYSA-N 488.207 4.240 0 1 JIAF Cc1cc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587145864 TVKFJLGLLHCKIK-UHFFFAOYSA-N 495.532 4.064 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2c1 587202416 AFQCKGLGKHSRKN-SFHVURJKSA-N 452.621 4.075 0 1 JIAF COC(=O)C[C@]1(CNC(=O)OCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336216 MLXNLXXZGUCEFY-SHQCIBLASA-N 493.487 4.119 0 1 JIAF C[C@H](N1C(=O)CCC1=O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337497 BAVBQHSEXIBCGQ-FQICASNESA-N 459.473 4.323 0 1 JIAF COC(=O)C[C@]1(c2cccc(OC)c2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350088 JWGVIBOYIMQUIR-JYFHCDHNSA-N 466.461 4.366 0 1 JIAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587373071 KWABODZVCXRUFD-WOVHNISZSA-N 495.528 4.391 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)NCc3ccc(F)cc3)cc1)O2 587386281 XFJGFTRQAXDQLD-XMMPIXPASA-N 454.523 4.075 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc1)O2 587399550 KGTXGAZLPZXPOQ-HSZRJFAPSA-N 451.567 4.336 0 1 JIAF CCOC(=O)COc1c(Br)cc(C)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413763 QACZILRNCSBPKT-SPLOXXLWSA-N 461.308 4.197 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(Br)=NN(CC)c2cc3c(cc21)OCO3 587457756 CGUHQTGWXACUHD-QFIPXVFZSA-N 473.323 4.482 0 1 JIAF CC(C)(C)[C@]1(Cn2nnn(-c3ccccc3Cl)c2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587508541 RYOCRLFWHYIWPA-RUZDIDTESA-N 466.969 4.412 0 1 JIAF CC(C)OC(=O)N1CCC(n2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CC1 587582643 QPRAUSCKZBXAFS-WIOPSUGQSA-N 477.517 4.474 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(Cl)ccc12 587697119 LVEVLZNHADBYFJ-SBKAZYGRSA-N 451.723 4.438 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2cccc(C(F)(F)F)c2)N1 587713267 MUDNTMXVHKLNPW-ZMZPIMSZSA-N 480.321 4.429 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccccn4)cc32)c1C 653682378 AJRGZJCVMPWKTH-PGMHBOJBSA-N 457.578 4.258 0 1 JIAF O=C(Nc1nnc(Cc2cccc(Cl)c2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1 653808047 FYURORIRXUZVNB-KDYLLFBJSA-N 472.954 4.452 0 1 JIAF O=C1O[C@@H](C[C@]2(c3ccc(-n4ccnc4)cc3)NCCc3c(C(=O)O)cccc32)c2ccccc21 963130598 KTZVXOCTXSYYCT-LBNVMWSVSA-N 465.509 4.262 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2F)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963143166 KWPIGJNLAQFDEO-AOMKIAJQSA-N 498.960 4.379 0 1 JIAF COc1cc(-c2nnc(SCC(=O)C3CC3)n2-c2ccc(N(C)C)cc2)cc(OC)c1OC 1772587203 ZUFAJLNSGBBLDI-UHFFFAOYSA-N 468.579 4.097 0 1 JIAF COc1cc(C(=O)N2CC[C@@H](O)[C@@H](C)C2)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772628579 JUKYMUDXJNGELI-MJXNMMHHSA-N 461.921 4.455 0 1 JIAF Cc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@](c3ccc(OCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1 1772633754 XXLSODLVHDAKAN-HXUWFJFHSA-N 497.399 4.338 0 1 JIAF CC1CCN(C(=O)[C@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NC(=O)COc4ccccc4)[C@H](C)[C@@H]3[C@H]2O)CC1 2356309186 JOLQLCYXIPZISR-HHJPUOJTSA-N 484.681 4.268 0 1 JIAF CCCNC(=O)CCC[C@H]1CC[C@]2(C)[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(C)C[C@H]3O 2356509129 DAIDKOMWNKGKSP-VAXTYTDISA-N 463.703 4.425 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)OC(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356754933 VEJVXWRKZWKOGF-IFHSFJHKSA-N 484.545 4.091 0 1 JIAF O=C(NCc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1 13118616 VFJLEIIBEYCREC-WNCULLNHSA-N 473.525 4.155 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@H]3Cn4c(nc5cc(Cl)c(Cl)cc54)[C@@H]3N2C)cc1 13660713 ZQRVOSAYQRZTEO-SZFUDVHCSA-N 459.377 4.086 0 3 JIAF CC(C)CN1C(=O)C[C@@]2(C(=O)N(C)c3ccc(NC(=O)C(F)(F)F)cc32)[C@H]1c1ccccc1 203470259 XPPVBUGSVIWLIU-OFNKIYASSA-N 459.468 4.031 0 3 JIAF COc1ccc([C@@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2131342 SHSZRCNSXKUMDG-QABMSTFYSA-N 479.580 4.451 0 1 JIAF biogenic O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055780 ZEYYYWZAXXHLHS-IRLDBZIGSA-N 478.351 4.353 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215417 DGVHBGXKJJVKGL-ZLGUVYLKSA-N 482.394 4.339 0 1 JIAF O=C1c2ccccc2C(=O)N1Cc1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1 13677255 DWNHUGLKAHGMLC-UHFFFAOYSA-N 466.493 4.093 0 1 JIAF C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O 28884436 VNUBHRBMRUDMKF-KRWDZBQOSA-N 453.970 4.131 0 1 JIAF COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)CCCCCNC(C)=O)cc21 29478972 MENPILUSKKISQF-UHFFFAOYSA-N 451.523 4.031 0 1 JIAF CN(C)C12C[C@@H](OC(=O)CN3CCC(O)CC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 40917541 PZDNXCCXVDVOLA-IEVNGSTESA-N 462.634 4.037 0 1 JIAF COc1ccc(C[C@@H](CN)NC(=O)c2cc(Br)c(-c3ccnc4[nH]ccc34)s2)cc1 40974952 NFDAXVLLAADPOQ-AWEZNQCLSA-N 485.407 4.362 0 1 JIAF COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1 45201559 ZIRIZHHZPPILCA-UHFFFAOYSA-N 498.986 4.164 0 1 JIAF COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 70459608 OXUHCJQIOSTMPK-JOCHJYFZSA-N 486.391 4.461 0 1 JIAF COc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)cc1CC(=O)O 72116203 NAGFMRPTNOHLQL-NRFANRHFSA-N 476.529 4.159 0 1 JIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(c2ccccc2F)CC1 73169330 YJNHOEBUPIMURF-QHCPKHFHSA-N 498.545 4.481 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C4CCC4)n3)cc12)C(=O)O 73240512 WJMYDAMERKEXFF-FQEVSTJZSA-N 469.519 4.291 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)OCCN(C)C)C(C)C)co2)cc1 82070276 UWEWSTGWUHZXDM-QFIPXVFZSA-N 459.587 4.160 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc(C)cc2)n1 82073063 JPIMFOOJSPUZMJ-QHCPKHFHSA-N 454.615 4.273 0 1 JIAF COc1cc(-c2ccc(C3=NN=C4c5ccc(C(=O)NC6CCC(O)CC6)cc5C[C@H]34)cc2)ccc1O 87612880 PXFKLPZZJDHAHS-OOEPIQFGSA-N 495.579 4.480 0 1 JIAF CCCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1C 100250690 MGQGRGWYVLHKHS-ZEQRLZLVSA-N 458.514 4.344 0 1 JIAF CCc1cc(=O)c2ccc(OCc3cccnc3)c(COC(=O)[C@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2o1 101999664 NUCYXUQIJYRQHB-NSOVKSMOSA-N 491.540 4.495 0 1 JIAF CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(o/c(=C\c3ccc(Cl)cc3)c2=O)=N1 103186661 QOSGTPYFCAVCLQ-FVIVVMBBSA-N 469.928 4.059 0 1 JIAF COc1c(C(C)(C)C)cc(-c2ccc(C)[nH]c2=O)c2ncc(CCCCNS(C)(=O)=O)cc12 103268765 PPENWIJYSAHVNE-UHFFFAOYSA-N 471.623 4.077 0 1 JIAF CC(C)CCN(CCC(C)C)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 103301347 UZPQOQQBWGTGRB-UHFFFAOYSA-N 487.666 4.366 0 1 JIAF Cc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c4ccccc4nc-3c2O)cc1 103531092 HUPRIFXWNFCCHD-UHFFFAOYSA-N 462.560 4.430 0 1 JIAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(C)c(Cl)c1)C(=O)NCc1ccco1 103623121 WVLARPFIJRPXQQ-KRWDZBQOSA-N 470.986 4.400 0 1 JIAF COCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)c(F)c2)c1 114349555 GTTSANJRVQIGFM-JOCHJYFZSA-N 491.498 4.449 0 1 JIAF C[C@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@@H](C)Nc4cc(F)cc(F)c4)c3o2)CCO1 116735041 LXCSAPOGAXFOIJ-LSDHHAIUSA-N 471.504 4.171 0 1 JIAF Cc1cc(Nc2nccc(-c3ccccn3)n2)cc2cc(C(=O)N3CCC(N4CCCC4=O)CC3)[nH]c12 144242034 UJPSDONFXYRIKV-UHFFFAOYSA-N 495.587 4.299 0 1 JIAF Cn1cc(-c2cc(N3CCC(C(=O)O)CC3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144889546 QMSPMNUFVBLJJL-HSZRJFAPSA-N 457.452 4.167 0 1 JIAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(OC2CC2)cc1 148564197 QJERFGNQPWCGDS-LJQANCHMSA-N 486.540 4.441 0 1 JIAF CN(C)C(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl 202050722 DSHMLSVGGBWFEI-UHFFFAOYSA-N 454.943 4.111 0 1 JIAF O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(CC(=O)Nc2ccc(F)cc2)[C@H]2CCC[C@H]21 205072403 WOZHTNUUAAISQC-ZYVVXELTSA-N 479.552 4.350 0 1 JIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(CC(F)F)c3)c2n1 207622954 LHKNBEJQZVTLFY-UHFFFAOYSA-N 462.464 4.306 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Br)cnc3[nH]2)C[C@H]2CCCC[C@H]21 586957520 CLKLJBXZMNINBB-XWIAVFTESA-N 461.385 4.415 0 1 JIAF O=S(=O)(c1ccc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2c1)C(F)(F)F 587075067 CAQSKGRADMSYJL-UHFFFAOYSA-N 456.833 4.345 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2c(Br)ccnc2[nH]1 587107898 NIHQNIXVOANAGO-LBPRGKRZSA-N 475.290 4.265 0 1 JIAF COC(=O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(F)ccc2O1 587336336 QAVHOUDWFYVYDT-RDGATRHJSA-N 450.393 4.374 0 1 JIAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)c1ccc2c(O)nc(O)nc2n1 587561318 PROOLHIOBAWUJK-PNQWGOFESA-N 453.583 4.027 0 1 JIAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)(F)Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587707728 WTAOAFJRTNOKBQ-XLFHBGCDSA-N 464.713 4.464 0 1 JIAF CCOC(=O)[C@@H]1CCC(=O)[C@H]([C@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1 587709490 MXWYAEJJYFBOKU-QIROSXLFSA-N 480.296 4.429 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2CN(C(=O)OCc3ccccc3)CCO2)N1 587765047 BKYDSZOYFUJJBG-AECOYVPUSA-N 477.374 4.375 0 1 JIAF Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4OCC[C@@H]4O)cc3Cl)no2)cc(NC(C)C)n1 653764357 LOCYVZXAJOVCKR-PKOBYXMFSA-N 462.909 4.248 0 1 JIAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922208 IRPSJYCVTCBNFS-WNCULLNHSA-N 491.544 4.211 0 1 JIAF CC1CCN(C(=O)C[C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)CC1 963418323 SCBFYMNAQDRLCP-FIPFOOKPSA-N 473.573 4.183 0 1 JIAF Cc1cccc2c1[C@]1(CCCc3nc(CN)ccc31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853082 FKEYUFJARATING-NIYFSFCBSA-N 451.567 4.065 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(C)c2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963854057 MIQUSPUYVMMJTH-PIKZIKFNSA-N 495.572 4.316 0 1 JIAF NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)cc(F)c2Cl)n(-c2ccccc2)n1 1772607357 FCJYEAIULOJYKB-UHFFFAOYSA-N 453.836 4.217 0 1 JIAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCNS(C)(=O)=O)[C@@H]2[C@@H]1O 1857635895 XCMPGEYXDICFAF-JDCMAIOWSA-N 469.732 4.189 0 1 JIAF COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCc4ccc(C(N)=O)cc4)c3)coc2c1 1857649725 GUXCHPGOCLSSAO-UHFFFAOYSA-N 461.470 4.164 0 1 JIAF COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]2[C@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@H]12 2356560990 MGCOJCARLWDEQN-KEZQHZCBSA-N 457.482 4.497 0 1 JIAF CNCCC(=O)OC=C1CC[C@@H]2[C@H](C(=O)C[C@@H]3C(C)(C)[C@H](OC(=O)CC(C)(C)O)CC[C@]32C)[C@@H]1C 2356777954 IKKLVQWYZKTIQO-UOUVDOHNSA-N 491.669 4.173 0 1 JIAF COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492299 MGULRZRIYYMCHT-QHCPKHFHSA-N 466.578 4.256 0 1 JIAF O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)C3CCCC3)C[C@@H]12 4236023 NMNJLDBVNCZRNN-NRFANRHFSA-N 471.479 4.168 0 1 JIAF biogenic O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4310391 FBMYBPFDONMKGL-IRLDBZIGSA-N 478.351 4.353 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4310541 OENVZUYCCMFAAL-XZZVZQAVSA-N 468.594 4.438 0 1 JIAF O=C(/C=C/c1ccc(Sc2ccc3c(c2)OCCO3)c(C(F)(F)F)c1)N1CCOCC1 13470541 WMVBIMANSHYFBJ-QHHAFSJGSA-N 451.466 4.500 0 1 JIAF CSc1ccccc1-c1cc([C@H](CC(=O)O)C(=O)O)cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O 14956885 BPCDARTUXWTIPI-HNNXBMFYSA-N 490.541 4.251 0 1 JIAF CN(CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1)CC1CC1 26495755 HGOZULLDWRICPZ-UHFFFAOYSA-N 456.631 4.430 0 1 JIAF Brc1cccc(Nc2ncnc3cc4c(cnn4CCCN4CCOCC4)cc23)c1 29323906 JZIOODYWXRIKDF-UHFFFAOYSA-N 467.371 4.208 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1cccc3cccc(c13)C2 29411206 JUSAGKPELJWUBY-AUMOWIEMSA-N 493.603 4.074 0 1 JIAF CN(C)C(=O)CCc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)n[nH]3)n2)cc1 35902945 JORVKARIESJGGL-UHFFFAOYSA-N 470.375 4.348 0 1 JIAF CCN(CC)CCC(=O)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1 40412722 NRQVHXNSSQTDNI-UHFFFAOYSA-N 450.564 4.097 0 1 JIAF O=C(Nc1cccc(Cl)c1)c1cc(C(F)(F)F)nc(N2CCC(N3CCCC3)CC2)n1 49033444 QJICLCADAAZLNB-UHFFFAOYSA-N 453.896 4.466 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72109627 SFPJVJIEXHMQRQ-XZOQPEGZSA-N 465.509 4.133 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(OC)cc2OC)cs1 82194993 CCUZQVYSNDOJNR-FVJLSDCUSA-N 461.628 4.100 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 82199268 KPOFECZBWJCLBB-WMQCIHAUSA-N 486.521 4.055 0 1 JIAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95797939 CBTYYZLNLJQUTQ-HRNNMHKYSA-N 491.563 4.229 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@H](O2)[C@H]1c1nc(C(=O)NCCc2ccccc2)co1 100757168 AXLHXZFESBJRKM-KYFHRZRWSA-N 474.557 4.168 0 1 JIAF COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Cl)c1Cl)C1=C(O)c3ccccc3C1=N2 103529230 UJDCJKDMWHAQKJ-OAHLLOKOSA-N 470.312 4.039 0 1 JIAF Cc1cccc(-c2[nH]c(CNc3cccc(CN4CCOCC4)c3F)nc2-c2ccc3ncnn3c2)n1 113388108 QDDCOBOYRDLTLM-UHFFFAOYSA-N 498.566 4.073 0 1 JIAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@]3(CN)CCNC(=O)CC3)s2)c1 117899658 XZNSAPQKCCPMIG-NRFANRHFSA-N 476.528 4.168 0 1 JIAF CC(C)=Cc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146605426 BNMYQTDYWXTYKD-ZDUSSCGKSA-N 473.492 4.454 0 1 JIAF COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCCCCCCN3CCOCC3)cc1)NCC2 169342802 CGEXLUGJCRHUDI-AREMUKBSSA-N 468.638 4.405 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@]34CCN(C)[C@H](C2)[C@@]42CC[C@@]1(OC)[C@@H](COCc1ccccc1)C2 169685017 MYQNMAVASRUUIC-VVNZIVQPSA-N 461.602 4.356 0 1 JIAF CCN(CCC#N)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207274813 GSQQCTXUNNCPQC-CYBMUJFWSA-N 478.603 4.205 0 1 JIAF CC(=O)c1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1 213929117 WBVYOIWLNDJXJH-UHFFFAOYSA-N 467.569 4.050 0 1 JIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nnc(-c2ccc(Cl)cc2)s1 221672269 RAIZFAORMPTPAT-OPQQBVKSSA-N 481.365 4.181 0 1 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)CCC2=C3[C@@H]4O[C@@]1(C)[C@H]2CC[C@@]3(C)[C@H](c1ccoc1)OC4=O 238737928 SAKHPJFLERYVSP-SLGBOPGLSA-N 456.535 4.316 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)Cn2nnc3ccccc32)[C@H]1c1ccccc1 253783269 XVTCFNDKCAVPMU-HYZYYIOASA-N 484.556 4.313 0 1 JIAF Nc1ccc(-c2ccc3nc(-c4cc(S(=O)(=O)N5CCC5)ccc4Cl)[nH]c3c2)cc1N 586955300 OPLXAKDROQZOJH-UHFFFAOYSA-N 453.955 4.109 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](CN)Cc4ccc(Cl)cc4)[nH]c3c2)cc1 587069920 MIRWQSCCJCUKBW-INIZCTEOSA-N 470.982 4.311 0 1 JIAF COC(=O)N1C[C@@H]2CCc3nc4c(C)ccc5c4c(c3[C@H]2C[C@H]1C(=O)O)-c1ccccc1C5=O 587096166 DYHMDUFZVKHNRJ-DCPHZVHLSA-N 456.498 4.326 0 1 JIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc([C@H](N)N=O)cc4[nH]2)cn3C2CC2)C1 587173140 QUHWZGYJJMZTIH-SGANQWHYSA-N 489.555 4.060 0 1 JIAF Clc1cncc2nc(-c3cc(I)ccc3I)[nH]c12 587179154 QZWCBVCIROFEOG-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF Nc1ccc(/C=C/c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 587251808 ONXCAAGIPQXTAS-FMIVXFBMSA-N 477.507 4.238 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1(C)C 587341331 WBULEXFIIBSXRC-ZVUIFXONSA-N 499.535 4.448 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)cc1F)[C@@H](C2)C3=O 587428149 XGRKOUCCQRBMLH-CYFREDJKSA-N 456.466 4.068 0 1 JIAF COc1cc2c3c(c1)O[C@](CC(=O)Nc1ccc4c(c1)OCCO4)(c1ccccc1)[C@@H](C2)C3=O 587432398 LMGIKDAUIFTPJW-CCLHPLFOSA-N 457.482 4.138 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C2(CCC(OC)CC2)NC(=O)[C@]1(O)c1cc(C)ccc1C 587485740 QTGFXLUWMDJCCD-AZXNABPESA-N 493.600 4.011 0 1 JIAF CC(C)(C)OC(=O)C[C@H]1C[C@@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)OC(C)(C)O1 587609201 MWKSVROFPLQEIM-YFDODCKPSA-N 470.518 4.364 0 1 JIAF O=C(c1cccc(I)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656326 XFQNXNNMNLHONA-UHFFFAOYSA-N 489.219 4.030 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587699554 SSJKFGAXUPOORW-YBTHPKLGSA-N 454.723 4.417 0 1 JIAF COc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1S(=O)(=O)C(F)F 587719602 QWJNFYIBJDXPAM-GIGQVBGESA-N 478.330 4.391 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 587796114 PGTYKZMTNDIUSO-ODXCJYRJSA-N 453.315 4.215 0 1 JIAF NC(=O)c1cc([C@]2(Cc3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c[nH]1 962693736 GIUYBYTWMBZMRC-UGKGYDQZSA-N 495.860 4.010 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962704191 UTPKLKKWTQMJDV-AUSIDOKSSA-N 481.442 4.092 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(=O)O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964039 YXDXZKUTYQLCRO-RUZDIDTESA-N 485.506 4.488 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(Cc1cccc2ccccc12)C(=O)O 963142888 LOPQLIUTTGHBDK-UUOWRZLLSA-N 468.531 4.065 0 1 JIAF COc1cc2c(cc1OC)[C@@](c1ncco1)(c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963143789 VAXVZKVRIISBFM-HHHXNRCGSA-N 473.504 4.404 0 1 JIAF CCSc1ccc2c(c1)NC(=O)[C@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189857 XIHCZYWVRKLWFG-LPHOPBHVSA-N 456.873 4.265 0 1 JIAF O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(O[C@@H]3CCN(c4ccncn4)C3)cc12 1772578610 ZLAIPCWKCFQTCK-POCIFRJJSA-N 457.515 4.447 0 1 JIAF CCCCc1ccc(C(=O)NCCn2cc(CCCCc3[nH]c(=N)[nH]c3-c3ccoc3)nn2)cc1 1857545498 HGBJAHCSABNWTR-UHFFFAOYSA-N 475.597 4.012 0 1 JIAF CC1(C)CC2(CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)CO1 1857560755 UZFIQSZDZSPYTR-UHFFFAOYSA-N 457.596 4.081 0 1 JIAF C[C@@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc(Cl)nc1 1857596718 AWVWETIIEWVCBP-AVLNIGHMSA-N 470.732 4.404 0 1 JIAF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CCC3=C4CC=C5C=CCC(=O)[C@]5(C)[C@@H]4CC[C@]32C)C1 2356565588 DRPDWXHSTXAORU-NLHXLDATSA-N 452.591 4.493 0 1 JIAF CO[C@@]12C(=O)N(C)C(=O)[C@@]1(OC)c1c([nH]c3cc(Cl)ccc13)-c1[nH]c3cc(Cl)ccc3c12 2356587209 BWXHBPKKPBUIRE-GOTSBHOMSA-N 470.312 4.319 0 1 JIAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4C[C@H](O)[C@]3(C)[C@H]1[C@H]2C 2356597594 NHZVBBRSFOQKCF-GBMVDVBTSA-N 462.671 4.126 0 1 JIAF CC=C1CN2[C@H]3C[C@@]45c6ccccc6N[C@H]4[C@H]2C[C@H]1[C@H]3[C@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1 2356782011 CKVGOUASLXKGHJ-UERHMDEMSA-N 488.584 4.022 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H]2CCCNC2=O)C3=O)C[C@H]1O 2356787626 BNUBONBNINADSG-FAHANXHHSA-N 482.621 4.154 0 1 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H]1c1ccc(Br)cc1 72136555 NDNRBYMSSWWSRE-GOSISDBHSA-N 470.772 4.338 0 3 JIAF CC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 770667 HYRVDYJWCLNUDH-XMMPIXPASA-N 468.569 4.116 0 1 JIAF O=C([C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F)N1CCOCC1 772159 LNVCGPCEIZXAQZ-PKOBYXMFSA-N 467.722 4.192 0 1 JIAF COc1ccc(CN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 777627 RKUFOXKVNXHIJY-LOSJGSFVSA-N 491.632 4.410 0 1 JIAF COc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)cc(OC)c1 4080536 SFTOBNLYEFOELY-JTHBVZDNSA-N 454.910 4.401 0 1 JIAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4205241 SHMZPWRNOUNQGF-UOXRKKOCSA-N 482.781 4.400 0 1 JIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@@H](C)C(=O)NCCc3ccc(OC)c(OC)c3)c21 8605259 RNMCTFSRHCNKQK-IBGZPJMESA-N 488.588 4.130 0 1 JIAF Cc1cc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 13671969 BEVTZBDUQNCQFB-UHFFFAOYSA-N 474.483 4.387 0 1 JIAF COc1ccc(CN2CC(=O)N3[C@@H](c4ccccc4C)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 15955806 YIHWSCHIYXFRMW-NAKRPHOHSA-N 465.553 4.370 0 1 JIAF biogenic O=C(Cc1cccs1)N[C@@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1 25189745 VNWHXLFFWJZOTJ-GCJKJVERSA-N 479.989 4.353 0 1 JIAF biogenic CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4I)oc23)CC1 25989404 BJFLDGVBPZVUQD-UHFFFAOYSA-N 475.282 4.195 0 1 JIAF CCCCN(CCCC)C(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 27101463 SYIKFXHBNVKPBF-PKTZIBPZSA-N 489.657 4.220 0 1 JIAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)F 29123398 BSABALWHQCEFNU-UXHICEINSA-N 464.484 4.186 0 1 JIAF O=P(O)(O)[C@@H](CCCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)O 40402954 JBWQGUWJCLXCOF-MRXNPFEDSA-N 454.359 4.212 0 1 JIAF CN1CCN(c2ccc(Nc3nccc(-c4cnn5nc(-c6ccc(F)cc6)ccc45)n3)cc2)CC1 53195755 AKAGBRZFDUGGEX-UHFFFAOYSA-N 480.551 4.488 0 1 JIAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCc3ccc(Cl)cc3)c2cc1OC 82126026 MIFSYSHSUHWTST-UHFFFAOYSA-N 469.973 4.337 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2C[C@@H]2CCCO2)cc1 82180690 JZMJOPMAGYRQTR-FQEVSTJZSA-N 475.524 4.253 0 1 JIAF COCCn1cccc1[C@@](OC)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84605098 GBXFIRKYLMIFBA-QFIPXVFZSA-N 482.524 4.412 0 1 JIAF O=S(=O)(Nc1ccccc1OC[C@@H]1CCN(c2nc3ccccc3s2)C1)c1ccccn1 95560107 VXTMDNUGGBANEZ-QGZVFWFLSA-N 466.588 4.397 0 1 JIAF COc1ncc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1 95560437 KJQXTRHJBCJGRD-UHFFFAOYSA-N 482.409 4.148 0 1 JIAF CCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCCO)n1C 96285623 GYVQSOQPIRRLMC-XMMPIXPASA-N 458.643 4.338 0 1 JIAF CC(C)(C)c1ccc(C(=O)NCc2noc(-c3nn(CCn4ccnc4)c4ccccc34)n2)cc1 117047884 KFDJSCPOCDMKKW-UHFFFAOYSA-N 469.549 4.211 0 1 JIAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(C)(C)c1cccc(C(N)=O)c1 143027472 CQNHSCNJNOOXRX-UHFFFAOYSA-N 478.499 4.264 0 1 JIAF CCC(CC)(NC(=O)c1ccc(N(CC(F)(F)F)CC(F)(F)F)c(OCC2CC2)n1)C(=O)OC 150113135 FIFSPVVHFXNXRN-UHFFFAOYSA-N 499.452 4.263 0 1 JIAF CCN(CC(=O)N(C)C)[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 202703044 REVIBPCXMWZNCJ-HSZRJFAPSA-N 473.577 4.460 0 1 JIAF C=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccnc(C(C)C)c3)cn2CCN2CCC2)CC1 206339040 XDCFPLHPOOPKGK-UHFFFAOYSA-N 472.641 4.173 0 1 JIAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H]3CCc4ccccc43)cc2F)cn1 212163375 DVFDVBNWZABMIE-JOCHJYFZSA-N 460.534 4.498 0 1 JIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(S(C)(=O)=O)ccc4[nH]3)cc2)c1C 586948548 KDXHJUPFYKLBAE-UHFFFAOYSA-N 455.561 4.051 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586978647 ZPTRFZBVZMRVON-ZDUSSCGKSA-N 495.150 4.361 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc(CNC(=O)[C@@H](C)Oc5ccccc5)[nH]c4c3)o2)cc1 587224808 KGSORXONHIOTIH-MRXNPFEDSA-N 469.501 4.372 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348436 WTIQQZVCEXPWKK-JDRJUVJTSA-N 485.508 4.059 0 1 JIAF O=C1c2ccc(O)cc2O[C@](CSc2nc(O)cc(O)n2)(C2CC2)[C@H]1c1ccc(F)cc1 587370396 WDEPTUSXMSXKJP-NZQKXSOJSA-N 454.479 4.033 0 1 JIAF CCOC(=O)C[C@]1(CNC(=O)OCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511721 NBPQUNQKCOIPLX-SANMLTNESA-N 451.519 4.149 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C\N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587543757 JCHZPYXIZOAAHV-PWOHFCJCSA-N 484.350 4.304 0 1 JIAF C=CN1CC[C@H]([C@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587582905 PDOKDFDSVLUSBU-OSADXMDESA-N 457.482 4.250 0 1 JIAF O=C1c2c(O)cccc2C2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc(O)c21 587613370 ZEOHMZVFESCAEN-HSZRJFAPSA-N 452.418 4.253 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587795181 HVKBMTZIKIIEDV-PSLXWICFSA-N 478.358 4.108 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C 587869633 LURWRIYMRGMSAO-ZDUSSCGKSA-N 474.505 4.259 0 1 JIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(CCc3cc(F)cc(Br)c32)N1 962621930 AOUXBZFGUQWLTD-FZKQIMNGSA-N 460.221 4.276 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cnc(N3CCCCC3)s2)N1 962925178 PXNWOGBIWFYBHH-RBBKRZOGSA-N 451.548 4.320 0 1 JIAF CCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@]23NCCc2nc4ccccn4c23)cc1 962985479 PDESYNQGLXFIQD-JIPXPUAJSA-N 462.594 4.499 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)cn3)c2)c2cncc(F)c21 1772624785 QIZLZAZCQLWWRM-UHFFFAOYSA-N 474.418 4.236 0 1 JIAF NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl 1857646649 KTMCVAZXKKRHMA-UHFFFAOYSA-N 465.000 4.146 0 1 JIAF CCN(CC)CCOC(=O)c1ccc(NC(=O)C2=C[C@@H]3C(c4ccccc4F)=NN(C)[C@H]3S2)cc1 1857746376 LFRRMRUOXODPAU-NLFFAJNJSA-N 496.608 4.186 0 1 JIAF c1ccc(OCc2cn([C@@H]3CO[C@@H]4[C@@H](NCc5ccc(-c6ccccc6)cc5)CO[C@H]43)nn2)cc1 2356848274 PDEZKRBVJDYLOX-HFLBTKGNSA-N 468.557 4.021 0 1 JIAF CN(Cc1cc(Cl)cc(Cl)c1)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1CO 61924227 YPSDOYLDQXJDKB-BVSLBCMMSA-N 458.389 4.413 0 3 JIAF O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@]1(c1cccc(F)c1)CO2 26010748 XYAJHYGWPYRMCG-ACGFPAPVSA-N 491.556 4.170 0 1 JIAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(Cl)cc1 29136315 PXLJHQVPKCBLFJ-UXHICEINSA-N 467.919 4.306 0 1 JIAF O=c1ccn([C@H]2C[C@H](F)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 36184762 GJNIPWYJQUGERM-KYPHJKQUSA-N 472.516 4.171 0 1 JIAF CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NCc3ccccc3)c3ccccc23)CC1 36184922 UMUZDXSYISWZQG-UHFFFAOYSA-N 467.591 4.351 0 1 JIAF CN1CCC[C@H]1CCNc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1 45371310 LNEBMXPUQKRAKB-QHCPKHFHSA-N 464.658 4.338 0 1 JIAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@H]4C[C@H](O)CO4)c(C)c3oc2=O)ccc1O 71319415 RBCZUTPFIHKZIZ-CVDCTZTESA-N 465.502 4.054 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)c3ccco3)C2)c1 82214043 GOTFZFWCCXYKON-VSDWSMLSSA-N 466.509 4.105 0 1 JIAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82218388 LBTFALKGGTWMOY-RFLWCCGPSA-N 464.606 4.031 0 1 JIAF COc1ccc2c(cc3c([n+]2C)-c2cc4c(cc2CC3)OCO4)c1OCCCN1CCCCC1 84705871 SEBZKXRKIXDSHZ-UHFFFAOYSA-N 461.582 4.422 0 1 JIAF C/C=C/c1cccc(-c2nc(C(=O)N(C)C)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 95869260 RNMVFZAVZZIVNY-OTAOOQKLSA-N 455.624 4.185 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)C[C@@H](C)OC)c(OC)nn23)c(OC)c1 96172584 WOAYAUSSJQAEJU-OAHLLOKOSA-N 475.611 4.486 0 1 JIAF Cc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)[C@H](O)[C@H](N)C3)ccc2F)c1 96177714 OSGSLFCMBQACSF-ABBVGRBHSA-N 451.517 4.357 0 1 JIAF CNc1nc(-c2ccc(CCN3CCN(c4nc5ccccc5nc4OC)CC3)cc2)c(C)s1 98084339 KJRAUHKUKPKEMJ-UHFFFAOYSA-N 474.634 4.477 0 1 JIAF COc1cccc(C)c1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 103254091 NTTLZWHECGTQFM-UHFFFAOYSA-N 456.502 4.064 0 1 JIAF COCCn1c2c(c(O)nc1=O)[C@H](c1cccc3ccccc13)C1=C(O)c3ccccc3C1=N2 103633628 RWZBUFYQDDRBGI-HXUWFJFHSA-N 451.482 4.298 0 1 JIAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC6CCCC6)ccn5)n4)ccc3[nH]2)CC1 144182139 HBNRGDQYJYEOTA-UHFFFAOYSA-N 497.603 4.473 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCC5)nn4)ccn23)c1 147114080 DLAWFXCKIUSOJX-UHFFFAOYSA-N 467.455 4.352 0 1 JIAF N#Cc1cccc(C(=O)N2CCN(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)c1 166761743 IQGJSJKEURCONA-UHFFFAOYSA-N 451.530 4.068 0 1 JIAF CCOC(=O)[C@@H]1C(c2ccccc2)=NC(N)=N[C@@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 169688715 HUYGYZDWZWKSOH-ILBGXUMGSA-N 485.540 4.090 0 1 JIAF COCCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169696659 OWCRQTNJUZKZEH-XZOQPEGZSA-N 476.529 4.255 0 1 JIAF COc1ccc2c(c1)NC1(C[C@H]3CN(C(=O)c4ccc(OC)c(N(C)C)c4)C[C@@H]3C1)c1cccn1-2 299819810 BWWRBCAHWUDPJX-PMACEKPBSA-N 472.589 4.364 0 1 JIAF CCc1oc(=O)c(Cc2c(O)c(C(=O)[C@@H](C)CC)c3c(c2O)[C@@H]2O[C@@H]2C(C)(C)O3)c(O)c1C 299822891 PRKXFLUVNNMIPA-LDTPUHLISA-N 458.507 4.058 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2c1 586938678 QMPISQGIDNMZOD-MRXNPFEDSA-N 456.351 4.332 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)C[C@@H](C)O1 586968708 QFAXYJCBFRMTON-QTCYRWPVSA-N 463.567 4.136 0 1 JIAF O=C(O)Cc1c(-c2ccc3c(c2)CCC(=O)N3)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586989460 JREXPCQIVNYRNQ-UHFFFAOYSA-N 450.450 4.331 0 1 JIAF N[C@@H](c1ccsc1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587024518 BRKDEKXBDBATDG-KRWDZBQOSA-N 452.483 4.492 0 1 JIAF Cc1ccnc2[nH]c(-c3cc(I)ccc3I)nc12 587178708 JEZCBXDKSZKBME-UHFFFAOYSA-N 461.044 4.143 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2cc(Br)cc(C)c2[nH]1 587180865 QTDNIXIQYCMHNX-UHFFFAOYSA-N 458.097 4.496 0 1 JIAF Nc1ccc(-c2ccc3nc([C@H](N)Cc4ccc(I)cc4)[nH]c3c2)cc1N 587184167 PFEUFCHNSPSTBD-GOSISDBHSA-N 469.330 4.241 0 1 JIAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(Br)c(Br)cc3[nH]1)C2 587246701 ISSKTGHKHREDRU-SFHVURJKSA-N 451.162 4.439 0 1 JIAF COc1ccc2c([C@]3(C(O)O)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cccc2c1 587346028 AQZBRWNLDYRNMF-SQHAQQRYSA-N 460.457 4.258 0 1 JIAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O[C@H](C)C(=O)N(C)C 587571472 LFFYPGJJMDYNQM-KDLRFSOSSA-N 477.513 4.349 0 1 JIAF O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661362 OOWPRABFSYJRSX-UHFFFAOYSA-N 488.496 4.458 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)Cn3cc(Cl)cn3)c(=O)c3ccccc23)c(O)c1 587664867 FKWQXPZFNOQMKF-MRXNPFEDSA-N 479.968 4.442 0 1 JIAF COc1ccc(/C=C/[C@@]2(C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587804523 BQGMXBPNCQACMM-HAYNABCGSA-N 450.304 4.133 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 587870071 VPEFSSUCXPNSTN-UHFFFAOYSA-N 491.447 4.228 0 1 JIAF O=C1Nc2nc(Oc3ccccc3)nc(On3nnc4ccccc43)c2C[C@@H]1c1ccc(F)cc1 653714980 NYCYGVHSGVQEIH-GOSISDBHSA-N 468.448 4.273 0 1 JIAF COc1ccccc1[C@@]1(C[C@H]2CC[C@@H](C(=O)O)C2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975169 XUEIMFVPRQAUCF-TYOOCMKMSA-N 479.907 4.360 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](CCC2OCCCO2)(c2cccc(Br)c2)N1 963231708 YMIJORVERDFGQK-WIOPSUGQSA-N 497.389 4.383 0 1 JIAF Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1 1772590669 RILVHGSNHHCBQW-UHFFFAOYSA-N 476.585 4.351 0 1 JIAF CNC(=O)c1cc(Oc2ccc(C3=NN(C(N)=S)[C@@H](c4ccc(Cl)cc4)C3)cc2)ccn1 1857638843 HNPAMRUUXPKYAX-OAQYLSRUSA-N 465.966 4.282 0 1 JIAF CC[C@@H](C)CN=c1nc2c(c[nH]1)c(-c1ccc(CN3CCN(C)CC3)cc1)cn2[C@H]1CC[C@H](O)CC1 1857772975 YTOQTXOTRNNBQW-NQHRYMMQSA-N 490.696 4.202 0 1 JIAF CC1(C)[C@@H](O)CC[C@]2(C)C3=CC[C@]45C(=O)O[C@](C)([C@@H]6CCCO6)[C@@]4(O)CC[C@]5(C)C3=CC[C@@H]12 2356690680 GKRDKODBOBPLPK-FKIVPCFJSA-N 456.623 4.462 0 1 JIAF O=C(Nc1ccc(F)cc1)[C@H](c1ccncc1)N1CCN(c2cccc(C(F)(F)F)n2)CC1 95564825 CZTUGKLJGOJAFJ-NRFANRHFSA-N 459.447 4.137 0 3 JIAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c21 4758803 WASMLGYTCSAAAB-UHFFFAOYSA-N 487.419 4.226 0 1 JIAF COc1cc(NC(=O)[C@H](OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c(OC)cc1Cl 13831760 GHDXTFIYGCUPRG-HSZRJFAPSA-N 482.920 4.010 0 1 JIAF CN(C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1)c1ccccc1 26164751 NKRVNJFXMSBSDF-QHCPKHFHSA-N 458.518 4.272 0 1 JIAF CN1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4SCc4cccnc43)CC2)CC1 26571902 RLDKSMWNRZTDIS-RUZDIDTESA-N 471.070 4.306 0 1 JIAF CNc1ncccc1/C=C/C(=O)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 27655636 VOGFWRCXDYODNJ-WUKNDPDISA-N 483.660 4.440 0 1 JIAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1cccc(Cl)c1 28885153 GZIVRZHZEBIZEH-QFQXNSOFSA-N 485.927 4.440 0 1 JIAF O=C1NCCCC[C@H]1N(Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 28957714 WKBVYYOKXHXPSV-GOSISDBHSA-N 460.905 4.218 0 1 JIAF CN(C)C[C@@H]1CCn2cc(c3ccccc32)[C@H]2C(=O)N=C(O)[C@H]2c2cn(c3ccccc23)CCO1 29061539 DRIXYLZMWNQAEJ-IMDCKVJKSA-N 470.573 4.311 0 1 JIAF CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)Cc2ccc3ccccc3c2)CCc2ccccc21 29407755 XIXGYSMYRMIGEN-QHCPKHFHSA-N 458.558 4.188 0 1 JIAF Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2F)c(=O)[nH]c1=O 31997714 IPKPAMZRQGPDFZ-ZWEKWIFMSA-N 486.543 4.479 0 1 JIAF CCOC(=O)C1=C(C(F)(F)F)NC(=O)N[C@H]1c1coc2ccc(-c3ccccc3)cc2c1=O 71333821 UDZMHPLBMQSMHB-SFHVURJKSA-N 458.392 4.193 0 1 JIAF COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)CN(CCc1ccc3c(c1)OCO3)C2 84604855 QFXQKNLKCNIEMR-UHFFFAOYSA-N 491.496 4.115 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@H]1C)CC2 95554057 FWXOYHPPZHHYBQ-QBIMZIAESA-N 455.576 4.221 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H]1CN(C)C 95859663 INADRKJOEXIRSH-GNBJCERTSA-N 490.604 4.266 0 1 JIAF CCCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1C 100250699 MGQGRGWYVLHKHS-DNQXCXABSA-N 458.514 4.344 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NC2CCCCC2)co1 100757470 JIIFXFMPPVBISA-NRTAZHGZSA-N 452.551 4.258 0 1 JIAF COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(Br)c2)N3C)cc1 101221889 YWIOWZOQXGTXDJ-BAJOOJPFSA-N 473.411 4.392 0 1 JIAF Cc1ccccc1C1C[C@@H]2CC[C@@H](C1)N2C(=O)[C@@H](CCCc1ccccc1)NC(=O)C(C)(C)N 101229030 JPYWUCNQBYRTBS-KYPHJKQUSA-N 461.650 4.477 0 1 JIAF COc1ccc(C(=O)CC(=O)c2cc(C(=O)CC(=O)c3ccc(OC)cc3)c(O)cc2O)cc1 103148454 NWTICBQCIMYLDK-UHFFFAOYSA-N 462.454 4.026 0 1 JIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCC(c2ccccc2)c2ccccc2)CC1 103225218 NSDOLJZXPOIJLJ-LJAQVGFWSA-N 471.645 4.245 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104231740 QQXCXKHCCRCCMB-XTEPFMGCSA-N 492.664 4.054 0 1 JIAF CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 104524738 KUTMUEYCVNCJLI-IQCCBIBNSA-N 490.648 4.136 0 1 JIAF COc1ccccc1CN1CC[C@@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1 114096384 BYGDYIHRENEMPP-HSZRJFAPSA-N 452.595 4.363 0 1 JIAF O=S(=O)(c1ccccc1)N(CCN1CCOCC1)c1sc2ccccc2c1Br 115230242 MQZNJXAROISMSF-UHFFFAOYSA-N 481.437 4.191 0 1 JIAF Cc1ncc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)s2)o1 167963370 LUOAIOLPDAAFJO-UHFFFAOYSA-N 493.614 4.338 0 1 JIAF COc1ccc(-c2cn(Cc3ccccc3-n3c(C)nc4cc(OC)c(OC)cc4c3=O)nn2)cc1 299859165 HSUAXNAMXJRUBA-UHFFFAOYSA-N 483.528 4.027 0 1 JIAF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299886627 XMGZDJUEDZUGKW-AGILITTLSA-N 483.521 4.187 0 1 JIAF O=C(Nc1ccc(Cl)cc1)c1c(NCCO)cc(-c2ccc(Br)cc2)oc1=O 473154422 HGVBBNIMPLKDAA-UHFFFAOYSA-N 463.715 4.379 0 1 JIAF CC[C@]1(C)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 586885938 AOHZFBYKKVMFFE-HOYKHHGWSA-N 465.579 4.065 0 1 JIAF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586910225 HJUNYVQYEJSSDF-DHLKQENFSA-N 461.610 4.235 0 1 JIAF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc2c1OC 586947580 UKJQVMASIMAOAF-UHFFFAOYSA-N 465.531 4.443 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 587073831 PGERSYUVODUXBM-QHCPKHFHSA-N 491.013 4.333 0 1 JIAF CCOC(=O)[C@@]1(c2c(C)nc3ccccn23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341488 WYRXWWOJGQUAID-ATIYNZHBSA-N 460.461 4.305 0 1 JIAF Cc1noc(COc2cc3c(cc2[C@H]2Oc4ccccc4C(=O)[C@H]2C(=O)c2ccco2)OCO3)n1 587586892 LLHNPKLKRCTDLC-WIOPSUGQSA-N 474.425 4.094 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592710 JSVSULPMSXZULZ-JYFHCDHNSA-N 464.470 4.220 0 1 JIAF O=C1c2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)cc2NC2=CCCN12 587658046 IYZYCIXAZIVCSB-UHFFFAOYSA-N 470.435 4.143 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(F)F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587719287 PWLZEWWILGHPIN-WIUDPPPLSA-N 486.284 4.100 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587766420 GSHHJICWQRUIHV-UXSWERMXSA-N 475.402 4.403 0 1 JIAF CCOC(=O)/C=C1/CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587769245 NOJVSJOENGUNLL-IEWNNBCPSA-N 497.405 4.448 0 1 JIAF Cn1ccnc1[C@]1(c2ccccc2Cl)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962706061 WEAZXQXIYOAZHE-YLJYHZDGSA-N 453.823 4.122 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21 962930598 LXXGKJOBSNIFGJ-NDEPHWFRSA-N 450.517 4.403 0 1 JIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@@]21NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962951995 JRCMENBFIBTWFW-DEOSSOPVSA-N 476.495 4.490 0 1 JIAF COc1cccc([C@]2(c3ccc(C)nc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1OC 962966848 ATQYSFAPNXWLQI-UUOWRZLLSA-N 474.891 4.230 0 1 JIAF CCO[C@H](C)n1nccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963062973 HSLSRGXBTPKDFC-VEYHEZRMSA-N 498.580 4.006 0 1 JIAF Cc1cc(C)c(C)c(OC2=COc3cc(O)ccc3[C@@]23N[C@H](C(=O)O)Cc2ccc(O)c(C)c23)c1 963488876 GJIXSTDEKOTUCI-RBTNQOKQSA-N 473.525 4.487 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@H]32)c1 1772622697 SBLUXTRIVHCWDF-KKSFZXQISA-N 462.941 4.111 0 1 JIAF N=C(N)N1CCC([C@H](NCCC2CCNCC2)P(=O)(Oc2ccccc2)Oc2ccccc2)CC1 1857578569 WFUSPPABIKEVRT-RUZDIDTESA-N 499.596 4.248 0 1 JIAF COc1cccc(CN2C(=O)CN(C(=O)c3ccc4[nH]ccc4c3)C[C@@H]2Cc2ccccc2)c1 1857583494 UVNWEFQGEQSELR-DEOSSOPVSA-N 453.542 4.272 0 1 JIAF CCN(CC)C(=O)Oc1ccc(C(=O)Nc2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc1 1857604054 PXTLHPAPEPIJRE-UHFFFAOYSA-N 481.574 4.258 0 1 JIAF COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CCOCC4)[nH]3)c(Cl)cn2)CC1 1857656749 DTUDJHLFAYUQKL-WDSOQIARSA-N 494.105 4.467 0 1 JIAF CCn1c2ccccc2c2cc(Nc3ncccc3C(=O)NCCCN3CCOCC3)ccc21 1857758359 YZYGZDONHYYENJ-UHFFFAOYSA-N 457.578 4.405 0 1 JIAF CCCC=CC[C@@H]1CC=CC=C(C)C=CC=C[C@H](O)C[C@@H](O)[C@@H](O)C=CC=CC=CC(=O)N1 2356699480 VMKRIAILWBEBLR-LGTXBLIGSA-N 453.623 4.378 0 1 JIAF COc1c([C@]2(O)COc3c4c(cc(O)c3C2=O)OC(C)(C)CC4)ccc2c1C=CC(C)(C)O2 2356781399 IKBKCKHPPOTQAM-AREMUKBSSA-N 452.503 4.152 0 1 JIAF COc1ccc(-c2cc(=O)c3c(o2)O[C@]2(C)CC[C@@]4(O)C(C)(C)[C@@]5(OC)CC[C@@]4(CO5)[C@H]2C3)cc1 2356798911 SZMGCOXTJPRYJI-SBDHNAMRSA-N 482.573 4.329 0 1 JIAF CC(C[C@@H](C)[C@@H](C)C(C)C)=C1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356808655 ZAWUHFQZJQTSMU-ITBNNPPGSA-N 478.714 4.052 0 1 JIAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3S(=O)(=O)c3ccc(F)cc3F)on2)c(C)c1 61907341 WJDDQJPJWXXOOP-FQEVSTJZSA-N 491.516 4.438 0 3 JIAF COc1ccc(NC(=O)[C@H](c2ccncc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95568622 QYFKFMQUVMAHSV-DEOSSOPVSA-N 452.470 4.288 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCc1ccccc1N 773216 SNBXOZUYWVVBJM-AZGAKELHSA-N 475.545 4.093 0 1 JIAF COC(=O)c1c(O)ccc2c1c1c(n2Cc2cc(OC)cc(OC)c2)C(=O)c2ccccc2C1 1662845 UIERGVBQHJZMJP-UHFFFAOYSA-N 457.482 4.334 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)C1 4208504 VUMDQGAMUJATPM-BJLQDIEVSA-N 459.930 4.150 0 1 JIAF Cc1ccc(C(=O)N(C)Cc2ccco2)c(C2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)n1 13238476 JGHGMIZUZSTBGS-UHFFFAOYSA-N 484.556 4.117 0 1 JIAF CCOCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13818719 BYVCMSDJMRGLSL-ZEQRLZLVSA-N 468.594 4.051 0 1 JIAF O=C1[C@H]2[C@H](CCN2C(=O)C2CCCCC2)N(Cc2cccs2)C(=O)N1c1cccc(F)c1 25229230 KMPAIJDJUWNGMW-LEWJYISDSA-N 455.555 4.406 0 1 JIAF biogenic Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 28570545 XLRMUDACQWWLNV-UHFFFAOYSA-N 476.499 4.457 0 1 JIAF COc1c(N2CCC(O)(c3ccc(Cl)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 29123769 DOGAIBKRIXHSJP-UHFFFAOYSA-N 486.927 4.324 0 1 JIAF O=C(c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1 34138561 OYMREXREGVOGTP-UHFFFAOYSA-N 466.419 4.342 0 1 JIAF COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1 45189289 RLKHVICSHVJIPF-UHFFFAOYSA-N 479.646 4.025 0 1 JIAF COc1ccc(CNc2ncnc3c(CCO)c(OC)c(N(C)C(=O)C(C)C)cc23)cc1Cl 45349766 ZDIFDTMGUHHPQO-UHFFFAOYSA-N 472.973 4.066 0 1 JIAF N[C@@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl)COP(=O)(O)O 49066711 GBCJASGKMQEDNP-XMMPIXPASA-N 491.908 4.318 0 1 JIAF O=C(CCN1CCC(n2cccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66074114 NETRAXCZALLBJI-FQEVSTJZSA-N 461.397 4.457 0 1 JIAF COc1cc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc2c(C)c1OC1CCN(C)CC1 68245719 XFFIYIHNXITLQQ-UHFFFAOYSA-N 461.518 4.317 0 1 JIAF CN(C)CCCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074550 XXXKJLFPLBYYOP-QFIPXVFZSA-N 481.618 4.010 0 1 JIAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCc3cccc4ccccc34)c2cc1OC 82119676 XCROXOCCHYDSSD-LJQANCHMSA-N 471.561 4.114 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2ccc(F)cc2)CC1 82140378 AWMCIBMYHIBIFV-AUUXCDECSA-N 479.600 4.070 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95689332 KXFHRBKAIONQAO-LZCXECNNSA-N 496.652 4.224 0 1 JIAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)oc12 100284802 HQEXOIPLNKDNEA-PKTZIBPZSA-N 454.482 4.031 0 1 JIAF CCn1ncc2c(N3C[C@@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21 101300310 HNNBGLRKAYUYCE-VXKWHMMOSA-N 499.575 4.017 0 1 JIAF COc1cc(C(=O)N2CC[C@@H](NCc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 103225511 BURBYAJBRVANTF-HXUWFJFHSA-N 458.484 4.212 0 1 JIAF CC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(C(=O)O)c4ccc(Cl)cc43)C2)cc1 114688369 KJUABUCYAAKUPS-MRXNPFEDSA-N 462.955 4.416 0 1 JIAF COc1ccc2[nH]cc(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2c1 221754008 UDYNIHAXEVNANA-UHFFFAOYSA-N 468.517 4.309 0 1 JIAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H](O)[C@@H](CO)O[C@H]2O1 238739367 XHFFGJGMFWIQPB-KLFQKHBESA-N 486.646 4.178 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@H](COCc1ccccc1)C2 261140403 MYQNMAVASRUUIC-MQHWYNHGSA-N 461.602 4.356 0 1 JIAF CSc1cccc(N=c2[nH]c(-c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)cs2)c1 473089713 SQEUJBQDMVOENE-UHFFFAOYSA-N 472.544 4.473 0 1 JIAF CS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(c3ccc(F)nc3)CCC(F)(F)CC2)c1 473183378 VSHZYFRDGHHGIW-UHFFFAOYSA-N 460.905 4.155 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)C(C)C)cc1 586933647 UTEJYKWOLQDAIU-SFHVURJKSA-N 469.394 4.181 0 1 JIAF CN(C)CCOc1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959995 MBIMMMRITMFANL-QFWMQHCXSA-N 468.623 4.198 0 1 JIAF Nc1cc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cc1N 587011511 SHWAOXZFIKWDFW-RDDMENKBSA-N 490.989 4.357 0 1 JIAF O=C(c1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1)N1CCN(CCO)CC1 587095201 RTNXLIFUBFWKHF-UHFFFAOYSA-N 486.416 4.018 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587346014 QXTUBOZTHZFHQJ-IKKGAQDJSA-N 499.535 4.449 0 1 JIAF COc1cc2c3c(c1)OC1(CCN(C(=O)c4ccc(Br)cc4C)CC1)[C@@H](C2)C3=O 587413376 NKQKDJMZNZUPIR-SFHVURJKSA-N 456.336 4.189 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1cccc(OCCN4CCN(C(=O)OC(C)(C)C)CC4)c1)[C@@H](C2)C3=O 587445348 VNQNLORXNPMMOV-BKMJKUGQSA-N 494.588 4.115 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1c(I)ccnc1N(C)C)CC2=O 587470092 CZPAAAQDQUBTIC-MRXNPFEDSA-N 452.292 4.117 0 1 JIAF COC(=O)COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540892 RSSHFXGEUXTMTJ-OFNKIYASSA-N 485.286 4.409 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609982 WSFCCHZRBMBTCK-RCZVLFRGSA-N 467.543 4.348 0 1 JIAF Cc1cc(C)n(Cc2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)o2)n1 587657452 XLODJFZMFJNGCJ-UHFFFAOYSA-N 460.440 4.485 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cn(C)c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587757537 ONSPXOIKKABVCD-ZAMGYDSWSA-N 473.342 4.255 0 1 JIAF CN1C(=O)C[C@H]2CN[C@](c3ccncc3)(c3ccccc3NC(=O)C(C)(C)C)c3cccc1c32 963023000 HZNLCSYKHJZNGB-XDBZFTIUSA-N 454.574 4.411 0 1 JIAF Cc1sc2c(c1C)CCN[C@H]2c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O 963026888 PKUHRFJHMWSGPF-DEOSSOPVSA-N 485.657 4.243 0 1 JIAF CC(=O)Oc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963067974 PMDGFELRKRNHLT-WRALFONMSA-N 494.544 4.180 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2C2(CCN(c3ccc4[nH]ncc4c3)CC2)N1 963170580 BGPUMKVLRKUKDL-KRWDZBQOSA-N 464.875 4.330 0 1 JIAF COC1=CN(c2ccc(C)cc2)C(C(=O)O)=C[C@]12c1cccc(Br)c1CCN2C 963281688 UZCGHBPMVKRHGS-QHCPKHFHSA-N 455.352 4.417 0 1 JIAF CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1 1772609731 FJHYLTBENGDRDW-UHFFFAOYSA-N 467.863 4.478 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1 1772645089 GPJQVAIOUQRRCB-QGZVFWFLSA-N 462.403 4.005 0 1 JIAF COc1cc(N=c2[nH]ccn3c(-c4ccc(OC(F)(F)F)cc4)cnc23)cc(OC)c1OC 1857576001 GKBWVXBCKXWRQW-UHFFFAOYSA-N 460.412 4.486 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccc(OC)cc2)N=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1857616195 SDPPTODDMGKLES-VIZSFHNOSA-N 456.435 4.004 0 1 JIAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(c2ccccc2F)CC1 1857628832 FXXXYBIWOHKHNL-UHFFFAOYSA-N 478.474 4.306 0 1 JIAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2 95600228 VWBMNXMENUTWOJ-PIKZIKFNSA-N 494.588 4.003 0 3 JIAF COc1ccc(C2=C[C@@H](C(C)=C(C(N)=O)C(N)=O)C=C(c3ccc(Br)cc3)C2)c(OC)c1 5848506 LSFKGABOUPQRNY-INIZCTEOSA-N 497.389 4.240 0 1 JIAF CCC[C@H](Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(=O)N(C)C 13794818 JOMPFCJRRQSBID-INIZCTEOSA-N 474.407 4.074 0 1 JIAF CC(=O)Nc1ccc(CCN(C)C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 13802488 AYAPTOSOXFKYOK-UHFFFAOYSA-N 499.663 4.279 0 1 JIAF COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4)C(=O)N23)cc1 16042269 MKUYVFLNPYUMTG-VWNXMTODSA-N 451.482 4.437 0 1 JIAF biogenic CC(C)O[C@H](Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)cc1)C(=O)O 26471410 MIXWSSHLXAJWQP-GOSISDBHSA-N 461.312 4.499 0 1 JIAF C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(OC(=O)CC1CC1)C(=O)CCl 26495339 XULNEUJKZGYNOW-NMCFLEGASA-N 493.015 4.493 0 1 JIAF O=C(O)[C@H](CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 34801838 FHIQJWGHFZCTKT-QFIPXVFZSA-N 497.956 4.310 0 1 JIAF OC[C@@]1(CCCCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)[C@@H]1O 40620048 SKIDMCPEQHYTLO-FTCFYWFHSA-N 489.656 4.204 0 1 JIAF CCCCCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)C(=O)NCCCCCC 40914327 HBEKEVRZCUHKHW-JOCHJYFZSA-N 481.703 4.124 0 1 JIAF c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cc[nH]c2c1 64513300 WZSPEUXTQGLMHA-UHFFFAOYSA-N 471.565 4.118 0 1 JIAF COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 70459607 OXUHCJQIOSTMPK-QFIPXVFZSA-N 486.391 4.461 0 1 JIAF COc1cc(Br)cc([C@@H]2C3=C(COC3=O)Nc3c2ccc2ccc(O)cc32)c1O 71295123 FCNARVAQCVOQMZ-GOSISDBHSA-N 454.276 4.390 0 1 JIAF COc1ccccc1-c1nc2ccc(-c3cccc(CN4CCC4)c3)cc2c(=O)n1CC(=O)NC(C)C 71331843 DDSZRBDREGAUOT-UHFFFAOYSA-N 496.611 4.469 0 1 JIAF CN1CCC2(CC1)C(=O)Nc1ccc(-c3ncc4ncn(Cc5ccc6ncccc6c5)c4n3)cc12 73198250 GBVNFEAMYLVBID-UHFFFAOYSA-N 475.556 4.005 0 1 JIAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@H](C(C)C)N3)c1 82206309 IOYCAQXZCFZNOM-HXUWFJFHSA-N 489.403 4.436 0 1 JIAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)cc1 82213244 PQJCKEHXUAJQKY-GVAUOCQISA-N 490.600 4.227 0 1 JIAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)no1)C(=O)O 84654494 UBXCKSNZZWDEOM-IBGZPJMESA-N 456.886 4.478 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN2CCOC[C@@H]2CO1 88367975 ZJFHLSCSEWIASA-HZPDHXFCSA-N 491.375 4.167 0 1 JIAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccco2)cn1 95585472 DJQKQTFSHHRMHQ-UHFFFAOYSA-N 462.556 4.267 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H]1C 95681126 CMBSHFBEZXMTSI-OSWQYVSFSA-N 485.600 4.294 0 1 JIAF CCN1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccc(F)cc3)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 101338058 ICKAIFQCJLYNMN-PAUUBVRYSA-N 460.540 4.141 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101377056 PISLVZAGNHHXMO-GSDPDGKRSA-N 452.554 4.153 0 1 JIAF Cc1cccc(N2CCN(CCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C 115118748 OYSYRCCOWAOQDG-UHFFFAOYSA-N 459.638 4.473 0 1 JIAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)C[C@@H]3C[C@H]32)c2ccccc21 205039424 VERSLSAMPJEQIQ-RQUSPXKASA-N 487.438 4.100 0 1 JIAF Cc1cccc(F)c1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)c(C)s1 221384352 GCIWDDLBXCZJDC-INMHGKMJSA-N 461.538 4.069 0 1 JIAF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@H](C)[C@@H]1[C@H]2OC(=O)/C(Cl)=C/c1ccccc1 238780205 CEKHKHUEAISXDF-CTWBCAEJSA-N 476.997 4.332 0 1 JIAF CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C(=O)O 255231407 MBVPEZAEJMWGBF-KFSOIPLGSA-N 474.682 4.497 0 1 JIAF COC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@H]4CC4(F)F)c3F)C2)cc1 261179919 VVECXBZEXCEJDF-YXJHDRRASA-N 465.472 4.329 0 1 JIAF O=C(Nc1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1)c1ccc(C(F)(F)F)cc1 473115264 RBKXIFTYFRZIND-UHFFFAOYSA-N 481.540 4.207 0 1 JIAF Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN4CCCCC4)cc3)ncc2F)n1C(C)C 584905147 PGXDTVQNUCGXDO-UHFFFAOYSA-N 465.577 4.328 0 1 JIAF in-vitro COC(=O)c1ccc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c2n1 586997066 OTXLGVCESMJKOP-OAHLLOKOSA-N 489.370 4.186 0 1 JIAF COC(=O)[C@@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338933 PARAYLNDAISDJH-LIKDZFNVSA-N 485.508 4.202 0 1 JIAF CN(C)S(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587369952 SAIPTLRKBVZFJC-LADGPHEKSA-N 455.507 4.056 0 1 JIAF COc1ccc([C@@H]2Oc3ccc(C)cc3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1OC 587415091 YOOPIBUSNFGXJE-RPLLCQBOSA-N 459.498 4.466 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc(Cl)cc1)(c1cccc(S(C)(=O)=O)c1)[C@@H](C2)C3=O 587448480 JRRRGLMLYDEMGP-GBXCKJPGSA-N 454.931 4.443 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(Br)ccc(F)c12 587735913 VQVIAZDVNZYDNG-IWEMQMMOSA-N 458.100 4.220 0 1 JIAF COc1c2c(c([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c3c1OCO3)CCN(C)C2 587768664 VJGDDLWMONIIOA-SFDCACGMSA-N 477.374 4.111 0 1 JIAF CCOC(=O)c1ccc(NC(=S)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 587869367 IEVNJSAIRMUGJK-UHFFFAOYSA-N 450.442 4.394 0 1 JIAF C[C@H]1CCc2cc(C(=O)N(C)Cc3ccc4nccnc4c3)ccc2N1C(=O)c1ccc(O)cc1O 653663551 XFLXHBRVXWEPCZ-KRWDZBQOSA-N 482.540 4.295 0 1 JIAF CC(C)(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1 653695772 CDSYKNVOLLYMDM-UHFFFAOYSA-N 451.032 4.459 0 1 JIAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4sccc4c3)nc21 653799613 RHSRELMSNXIGMV-UHFFFAOYSA-N 484.509 4.398 0 1 JIAF COc1ccc(N(C(C)=O)c2nc([C@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cs2)cc1 962977436 PPUUEBLLVKYVLE-OXJNMPFZSA-N 493.919 4.456 0 1 JIAF CCOC(=O)[C@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@@]1(C)NCCc2c1sc(C)c2C 963006915 FRXNTTUZJGZRKI-RDPSFJRHSA-N 497.646 4.456 0 1 JIAF C[C@@]1(c2scnc2C(=O)O)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963026065 RQMUJYFLPUWGDS-OSPHWJPCSA-N 495.944 4.391 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](CC2OCCO2)(c2cccc(F)c2F)N1 963165957 BZJAKOMSBGURBX-JLTOFOAXSA-N 477.813 4.243 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(CCOc3c(Br)cc(Cl)cc32)N1 963228242 OEEPYYUUSOMSDT-NQIIRXRSSA-N 459.727 4.276 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2ccc(C3OCCO3)cc2)(c2cc(F)cc(F)c2)N1 963237361 XQCQRPXBSOJNGL-LEAFIULHSA-N 488.490 4.449 0 1 JIAF CN1CCc2cnn(C)c2[C@]1(CCC1OCCCO1)c1ccc(Cl)c(Br)c1 963954014 FXLIHWMQTSWHKC-FQEVSTJZSA-N 454.796 4.111 0 1 JIAF COc1cc(C(=O)N2CC(C)(C)OC[C@@H]2CO)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772589812 UZFYJBNAWVIPQP-HKUYNNGSSA-N 491.947 4.224 0 1 JIAF Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1 1857653106 QUAGKXQUSMJFAP-GOSISDBHSA-N 454.514 4.108 0 1 JIAF Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cc(C(F)F)c2F)[nH]c1=Nc1cccc(CO)c1 1857759591 MRFACZIHKBDRKA-OALUTQOASA-N 484.526 4.156 0 1 JIAF COc1cc2nc(N3CCCCC3)[nH]c(=NC3CCN(C4CCCCC4)CC3)c2cc1OC 1857771505 MXSZKBCYSGLRQJ-UHFFFAOYSA-N 453.631 4.268 0 1 JIAF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 2356429301 QUGMJAYSRDUJID-CJJTUBDHSA-N 458.683 4.469 0 1 JIAF Cc1cc(OCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c2c3c(c(=O)oc2c1)CCC3 2356541153 PCRYYQYIAGNVSP-WZTJBOQBSA-N 488.628 4.391 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@]2(C)[C@H](CC[C@H](C)[C@@]23Cc2c(O)cc(C=O)c(C=O)c2O3)C1(C)C 2356833290 IFMKCDOLZBVXTP-RWIJSMITSA-N 486.561 4.037 0 1 JIAF CCCCC[C@H](C[C@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 2356843077 NBTGLFWBFMGZFX-RPWUZVMVSA-N 488.625 4.039 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2cccnc2)=NO1 13660424 QZQUKYPJCXLJFO-VWLOTQADSA-N 467.497 4.129 0 3 JIAF CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccccc1 95600785 VWVWLEHPUYBBOV-JOCHJYFZSA-N 479.646 4.480 0 3 JIAF COc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4OC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2131533 IKZLMYGMULQBHO-WVXBCFDCSA-N 495.579 4.417 0 1 JIAF biogenic COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 4296468 GXUAJHLNNYZLRV-HQCZVFHSSA-N 494.975 4.169 0 1 JIAF CC[C@H](C)C(=O)O[C@@H]1c2cc3c(c4c2[C@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@H](C)[C@@H]1C)OCO3 13433103 JHTGXHCLRHKLER-YXIWAHDJSA-N 484.545 4.365 0 1 JIAF biogenic O=C1[C@@H]2[C@H](CCN2C(=O)C2CCCCC2)N(Cc2cccs2)C(=O)N1c1cccc(F)c1 25229227 KMPAIJDJUWNGMW-SFTDATJTSA-N 455.555 4.406 0 1 JIAF biogenic CC(C)N1CCN(CCN2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O 26295887 SWWJOJRZBIXCNX-RSXGOPAZSA-N 468.592 4.305 0 1 JIAF CN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CNC(=O)CCC(=O)OCc1ccccc1 27522737 JEJDPIGGWJSKQS-OAQYLSRUSA-N 473.548 4.121 0 1 JIAF CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-n2oc(=O)nc2O)cc1 27556748 VXGGAJICYRERNJ-UHFFFAOYSA-N 460.534 4.442 0 1 JIAF O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3nnc4ccccn34)CC2)[C@@H](c2ccccc2)C1 28520745 JOALWEVNUULNIL-JIMJEQGWSA-N 487.648 4.268 0 1 JIAF COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1 28524642 WJYDVXOBGXFRGI-UHFFFAOYSA-N 485.632 4.468 0 1 JIAF Cn1c([C@@H](OCC(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc2)cc2ccccc21 45368899 AHUYUMVCEBSRID-NDEPHWFRSA-N 454.574 4.024 0 1 JIAF CC(=O)O[C@@H]1CO[C@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)[C@@H](O)[C@@H]1O 49872237 GKCBYTVPJRUVKI-JWJDLXRRSA-N 474.594 4.160 0 1 JIAF Cc1n[nH]c(C)c1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72185742 UNMMKYPMUWWFDD-QFIPXVFZSA-N 457.500 4.424 0 1 JIAF Nc1ccccc1CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084500 WMOYWLWTJLEGJR-OAQYLSRUSA-N 492.626 4.334 0 1 JIAF Cn1c(C(=O)NN2C(=O)CS[C@@H]2c2ccc(Cl)cc2)cc(Br)c1Br 95562741 LYGPWQQWBXUIHU-OAHLLOKOSA-N 493.608 4.123 0 1 JIAF CCOC(=O)[C@@H]1CS[C@]2(C(=O)Nc3ccc(Br)cc32)N1C(=O)c1ccc(Cl)cc1 96908989 ZZEPVIBLHIVGMP-OXJNMPFZSA-N 495.782 4.028 0 1 JIAF CC(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114979937 MLTQMZHLSBOWRK-QHCPKHFHSA-N 463.043 4.355 0 1 JIAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(N(C)C(=O)c3snnc3C)c2)cc1 144123512 JZMXQNIVQLDLRS-MRXNPFEDSA-N 472.574 4.380 0 1 JIAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(OCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1 144195478 XGOWJBHITBLMNG-UHFFFAOYSA-N 493.652 4.431 0 1 JIAF COCCNc1nnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)s1 169704730 ZQZJPSOCPROOHD-UHFFFAOYSA-N 491.499 4.262 0 1 JIAF COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC(F)(F)C1 205035973 YSHWOGPAMQPDJF-GOSISDBHSA-N 495.505 4.412 0 1 JIAF COc1cc(C(=O)N(C)C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 207762758 WFXYXLAUKHZGKK-UHFFFAOYSA-N 459.550 4.323 0 1 JIAF CCn1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)nc(N2CCOCC2)c1=O 226011379 XQNRCPXMLMNNPS-UHFFFAOYSA-N 486.494 4.346 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 299885597 VRTTYLGRANZVDA-XWFPCGQCSA-N 461.965 4.160 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@H]6C=CC[C@@H](C5)C6=O)[nH]c4c3)cc2)CC1 586883576 CDZYJTIKBRYDMN-AOHZBQACSA-N 497.643 4.244 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5CCCC(=O)CC5)[nH]c4c3)cc2)CC1 586883989 FYQFJARLSKOGNE-HXUWFJFHSA-N 459.594 4.179 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586935771 GIUIVEASDZWIPL-MRXNPFEDSA-N 495.932 4.185 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Br)cnc3[nH]2)C[C@@H]2CCCC[C@H]21 586957519 CLKLJBXZMNINBB-VHSSKADRSA-N 461.385 4.415 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1 587013439 WKXOWRBNRMMVQG-UHFFFAOYSA-N 455.403 4.357 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(Br)cnc2[nH]1 587108469 QUZZJNGKCNPAHW-CYBMUJFWSA-N 475.290 4.265 0 1 JIAF O=C(O)CCC[C@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608111 JTELTHVREQZAON-JYFHCDHNSA-N 462.454 4.275 0 1 JIAF COc1cc(OCCCC(=O)O)ccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587798504 YKKDYSZLXKRPGU-LAJNKCICSA-N 452.320 4.464 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(Br)cc2)N1 587847681 GSUNWHJVKMKVFZ-ADLMAVQZSA-N 491.220 4.173 0 1 JIAF O=C(Cn1cnc2c3ccccc3nc-2c1O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 618016467 MCSJXTOJAIAGBJ-UHFFFAOYSA-N 477.568 4.176 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(C4CC4)c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N43)cc2[nH]1 962640091 NLIUHKASKSZYMB-SVBPBHIXSA-N 485.544 4.042 0 1 JIAF Cc1[nH]c(C)c([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1I 962705493 NSRQNUWHQCFRQP-WFASDCNBSA-N 482.215 4.082 0 1 JIAF CCn1cc(-c2nn(-c3ccccc3)cc2[C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c(C)n1 963021679 HDZUMYZJVAKFKO-WXTAPIANSA-N 452.562 4.207 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](Cc2ccccc2C(F)(F)F)(C(=O)O)N1 963191105 XPBUVFIXYRTPJZ-UGSOOPFHSA-N 481.776 4.499 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CC(C)(C)CC2=C1[C@]1(C)CC(=O)N(C3CC3)[C@@H]1O2 963635711 NXGPPEWRYMGCMY-CTGQWHDRSA-N 452.595 4.265 0 1 JIAF CCN(CC)C(=O)CCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772608431 UPGXAEWHODOASZ-UHFFFAOYSA-N 460.456 4.429 0 1 JIAF NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)C1 1857554704 LBZAFXDBSFAKFX-IBGZPJMESA-N 471.532 4.339 0 1 JIAF COc1ccc(NC(=O)CCC(=O)Oc2cc(C)c3c(c2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC3)cc1 1857636190 JNRGHDSFXAFQJD-PCKXHRCSSA-N 451.519 4.433 0 1 JIAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccc(F)cc4)nc3[C@H](C)[C@H]2[C@H]1O 2356311356 IOQPXNMTBNNVOQ-NKSSLANRSA-N 472.626 4.497 0 1 JIAF CC(C)[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356448267 WQDDVZXELDXWCR-UVAVGKBOSA-N 462.671 4.497 0 1 JIAF CCCCC[C@@H]1CCCCCCCCCCCC(=O)O[C@@H]2[C@H](O1)O[C@H](COC(C)=O)[C@@H](O)[C@H]2O 2356611380 VBPVYVQVSZQMFZ-CEXGRBETSA-N 486.646 4.178 0 1 JIAF CC(=O)O[C@@H](CCC(C)(C)O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@]5(CC[C@H](O)C[C@]45O)[C@H]3CC[C@@]21C 2356800206 PVEQNWMWSVQBPG-DZVDSCCWSA-N 492.697 4.229 0 1 JIAF CC1=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@@H]2[C@@H]1C=CC=CC=CC=C[C@@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 2356811164 BETWJVSOUGHVOY-DAHIHMSMSA-N 452.591 4.489 0 1 JIAF COc1ccc(CNC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 15935158 VMIAQRDOIJFKNL-AHKZPQOWSA-N 456.586 4.262 0 3 JIAF Cc1ccc(-c2nc([C@H]3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)no2)cc1 201477088 UBDNGHWOWDRQEU-AWEZNQCLSA-N 468.398 4.437 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)N2CCOCC2)cc1 769574 HJHMKBDMINKJQA-AHKZPQOWSA-N 455.558 4.370 0 1 JIAF O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 3810547 FGIFHBCDXZXBDM-VXKWHMMOSA-N 475.614 4.484 0 1 JIAF CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C5CC5)o4)c(C(C)C)c23)c(F)cc1F 13645326 QAGLJDWYCCJEHH-UHFFFAOYSA-N 469.452 4.093 0 1 JIAF CCCN(C)C(=O)CN1C[C@H](c2ccc3ccoc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 13760911 JWYOUILFTQUIHD-SDUSCBPUSA-N 450.535 4.151 0 1 JIAF CCC[C@@H]1CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 14299862 CRMHKUBSGBNMGU-NTCUIEOOSA-N 459.671 4.254 0 1 JIAF CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(OCc3ccccc3)c3ccccc23)CC1 35242613 LWQBKOSBMCBUHQ-UHFFFAOYSA-N 468.575 4.318 0 1 JIAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCF)[C@H](C2)N(CC2CC2)CC[C@@]314 36221392 HJNCNAIGIZQYNY-JXHHNEAKSA-N 473.592 4.442 0 1 JIAF C=COC(=O)NCCSc1nc2ccc(NC(=O)CCn3c(=O)oc4ccccc43)cc2s1 45334999 XCPJDMPZUAPRRU-UHFFFAOYSA-N 484.559 4.195 0 1 JIAF CCCCCC[P@@](=O)(O)O[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC 58492258 KTOWNQPJNAMSSU-FGZHOGPDSA-N 479.558 4.138 0 1 JIAF O=S(=O)(NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1)c1ccccc1 72101563 VNYOIFPMYZMFHI-JOCHJYFZSA-N 476.524 4.028 0 1 JIAF CC(C)C1CCC(N[C@@H](C(N)=O)C2CCN(C(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)CC1 73167939 ZEQGJVLLWFVQDG-LNSFHYSWSA-N 465.560 4.014 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCCSC 82218652 OJRJLQHSMIMTLY-YNBDVOJHSA-N 482.646 4.154 0 1 JIAF O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)Cn1cncn1 84596900 BWFDBTQUSYQXHN-NLFFAJNJSA-N 485.519 4.233 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C 95692298 XLOJZIOISXYGBL-UZINWLIJSA-N 496.652 4.223 0 1 JIAF C/C=C/c1cccc(-c2nc(C(=O)N(C)C)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 95898885 RNMVFZAVZZIVNY-STTCRWJRSA-N 455.624 4.185 0 1 JIAF CCOC(=O)c1c(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2)sc(C)c1C 103529250 WVLZOFWYUDTOHW-UHFFFAOYSA-N 483.575 4.059 0 1 JIAF COc1cc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2=C(O)CCCC2=N3)cc(OC)c1OC 103542013 BOBHSLCEJBFZJX-QFIPXVFZSA-N 476.489 4.371 0 1 JIAF O=C(O)C1CN(Cc2ccc(-c3noc(C(F)(F)[C@@H](O)C4(c5ccc(Cl)cc5)CC4)n3)cc2)C1 113875927 VJTRKOMWEFKFGZ-NRFANRHFSA-N 489.906 4.091 0 1 JIAF CC1(C)c2cc(OC[C@H](O)CCC(=O)O)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21 114802969 LPAFWWBVQJEAJD-CYBMUJFWSA-N 472.335 4.405 0 1 JIAF CCNC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)ccc2[nH]1 116256732 ZTGFAYYLHSPPAQ-AKJBCIBTSA-N 455.518 4.115 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 169637763 LLFIMDUWAVPJEJ-AVWWTISCSA-N 464.687 4.419 0 1 JIAF C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccc(OCCCF)cn3)C2)cc1 169709306 GDDFEGQZDBIJQT-LAUBAEHRSA-N 470.570 4.425 0 1 JIAF CC(C)(C)c1cccc(NC(=O)[C@@H]2C[C@H]3C[C@@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1 205056308 MPYKPEWBOMTDKI-YDFBLROQSA-N 459.550 4.499 0 1 JIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)CC1 210587185 ZUEQZJBOQGKJNP-UHFFFAOYSA-N 462.516 4.479 0 1 JIAF CC(C)(C)OC(=O)N1CCC(O[C@@H]2CCC[C@H](Oc3ccc(S(C)(=O)=O)cc3)C2)CC1 473098060 FFVWUYMHYGHHJI-VQTJNVASSA-N 453.601 4.196 0 1 JIAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 586945712 LMAXYUPRNHCNAJ-UHFFFAOYSA-N 492.479 4.452 0 1 JIAF C[C@@]1(c2cccc(N3CCCS3(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587376674 PVRVJEMWBZYFOQ-ZCYQVOJMSA-N 467.518 4.346 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CSc1nnnn1-c1ccccc1)(c1ccc[nH]1)CC2=O 587493983 VJWNNTIZKOXQCB-XMMPIXPASA-N 461.547 4.302 0 1 JIAF CN1CCN(C[C@]2(c3ccc(Br)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587495715 FTWLWBTZPQANTF-VWLOTQADSA-N 469.423 4.436 0 1 JIAF CC(=O)N(C)c1cccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587740405 JTZZEZDVAFEUGF-BEQKANJASA-N 460.391 4.424 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(n2)OCCN3C(=O)C(C)(C)C)N1 587776303 XEIZDAYRANDOEB-BLVKFPJESA-N 462.363 4.378 0 1 JIAF C[C@]1(c2cnns2)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962473343 IYODKWCKAVBHQD-AMGIVPHBSA-N 498.564 4.457 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1cnc(N3CCCCC3)nc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962629092 IEWFPYGACJROIL-FCHUYYIVSA-N 480.565 4.005 0 1 JIAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)(F)F)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962948979 BWXZQEZWKIOJHK-HXUWFJFHSA-N 475.433 4.164 0 1 JIAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccc(F)c(Cl)c4)c(F)c3)c2)cn1 1772641057 RNYVLVLCXBJYMM-JOCHJYFZSA-N 483.906 4.126 0 1 JIAF COc1ccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)cc1OC 1857553135 GFKJUDHQRHKHDM-UHFFFAOYSA-N 498.495 4.222 0 1 JIAF C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CC=CC=C(CN)[C@H](O)[C@@H](C)C[C@H](C)C1 1857627129 HSRFFKHGZLNWNZ-HBJZAWFCSA-N 493.685 4.071 0 1 JIAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC4CCN(C(C)=O)CC4)C=C3C)[nH]c2c1 2356286751 OXLXNBRGKUBNOM-WPFOTENUSA-N 480.653 4.347 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@@H](COCc3ccccc3)Cc3ccccc3)CC2)cc1 8680170 ULEKEHNGDDXHTH-AREMUKBSSA-N 492.641 4.046 0 3 JIAF CCCCN1CC(=O)N2C[C@H](c3cccc(OC)c3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2138909 BKRXTAIWPPBZMF-XHCCPWGMSA-N 461.562 4.017 0 1 JIAF biogenic COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc(Cl)cc3)C1)CC2 13558935 YHBHVSCXVWRPKD-FQEVSTJZSA-N 458.986 4.289 0 1 JIAF O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1c(F)c(F)c(F)c(F)c1F 26377163 SRWCSGYYFABSPA-FQEVSTJZSA-N 463.337 4.067 0 1 JIAF Cc1ccc2nc(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)n(C)c2c1 29128230 JZSGEBZWCDLOLH-QFIPXVFZSA-N 473.602 4.394 0 1 JIAF COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1)C(C)=O 29401781 GQMLSVWAFYLZOZ-RUZDIDTESA-N 469.585 4.495 0 1 JIAF COC(=O)c1ccc2[nH]c(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)s3)nc2c1 45321933 DAAPQIZFKUBAAQ-UHFFFAOYSA-N 474.586 4.472 0 1 JIAF CC(=O)N(c1cc(C)cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1)C1CCCCC1 66073840 MJDPWIRJSUHECM-UHFFFAOYSA-N 466.973 4.240 0 1 JIAF O=C(O)[C@@H]1CCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1 72315345 MCAJNOMQZFSKQR-QHCPKHFHSA-N 491.487 4.339 0 1 JIAF CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 85600144 LLFIMDUWAVPJEJ-JZLKPAHMSA-N 464.687 4.419 0 1 JIAF in-man COc1cc(O)c(C(=O)O[C@H]2C[C@]3(C)C2=C(CO)[C@H](O)[C@H]2CC(C)(C)C[C@@H]23)c(C)c1Cl 85810310 OMAGQTXDHXASNM-VJAIDHTNSA-N 450.959 4.014 0 1 JIAF in-man CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2 95680940 WNEJRGGGAXAKRF-MHPIHPPYSA-N 485.600 4.180 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95714881 DASFEMRUKZAWRC-WZOHSFFVSA-N 479.621 4.007 0 1 JIAF COc1ccccc1CNC(=O)N1CCc2c(F)ccc(-c3cc(CC(=O)O)ccc3OC)c2C1 144129992 TUAKRXNEJBJVSI-UHFFFAOYSA-N 478.520 4.405 0 1 JIAF O=C(CCc1cccnc1)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168321582 DUODEAYTJBLGDD-JFYQVNSESA-N 480.406 4.360 0 1 JIAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCCO 169695244 LVIQIWFYDXOMFV-XZOQPEGZSA-N 463.555 4.285 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1OCCO 169695265 PLGXUQQCRKXKLB-SFTDATJTSA-N 478.570 4.070 0 1 JIAF CC(=O)N1CCC[C@@H](CNc2cccc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)n2)C1 169703797 HTJYHEWVSQAGNH-GBESFXJTSA-N 457.022 4.149 0 1 JIAF CCCCCCC(=O)[C@@H]1C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195063614 IGWSACAMCHLYDB-MLBOOXCUSA-N 451.607 4.479 0 1 JIAF Cc1cccc2[nH]c(-c3ncsc3N3CCN(C(=O)Cn4ccc5cccnc54)[C@H](C)C3)nc12 205445928 SOSAHDDYEAPUCF-QGZVFWFLSA-N 471.590 4.082 0 1 JIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1C1CCOCC1 220296820 NLIZQKLZXHHDPX-UHFFFAOYSA-N 457.577 4.368 0 1 JIAF CCOC(=O)c1cc2cc(N3CCN(C(=S)NCc4ccc(Cl)cc4)CC3)ccc2o1 299823603 RIFKDSWRJKRSCI-UHFFFAOYSA-N 457.983 4.460 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(C(C)C)cc1 299878863 JWIBZNDVVFULHB-ZMSGJQCASA-N 451.611 4.491 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299887565 ZBOXRGIXWKYXDR-SZVPCWMHSA-N 489.956 4.262 0 1 JIAF CCC[C@@]1(C(=O)OCC)C(=O)Nc2cc(NC(C)=O)c(N3CCN(c4cccc(C)c4C)CC3)cc21 473105916 UEYHZLJFHCQOMM-NDEPHWFRSA-N 492.620 4.142 0 1 JIAF CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1 473107130 HNLWHEXUEWHTOF-UHFFFAOYSA-N 460.578 4.381 0 1 JIAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)[C@@H](C)O)cc1 586937180 KZMRPXLYXVYCJQ-RFAUZJTJSA-N 497.417 4.010 0 1 JIAF O=C(c1c(F)cccc1I)c1c(CO)oc2cc(Br)cnc12 587276534 RSFMCYKOZYLRDQ-UHFFFAOYSA-N 476.039 4.057 0 1 JIAF COc1cc2c3c(c1)O[C@]1([C@H]4C[C@H]4[C@H]4[C@@H]5C=C[C@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587448242 BFOHJNPOLIXUOM-RKYHNJERSA-N 476.613 4.332 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccco1)[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587456636 WPOYNOQYFSNZIT-ZOOIZREESA-N 458.466 4.386 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(C[C@@H](NC(C)=O)C(=O)O)cc1)CC2=O 587471379 RGZAFUMRCDEBSY-GIGWZHCTSA-N 487.552 4.386 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517429 MYDHDCKHRSPBRD-WXVAWEFUSA-N 463.530 4.101 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccn(Cc2ccccc2)c1=O 587863389 IAHFKJUGUIMDGO-UHFFFAOYSA-N 453.420 4.476 0 1 JIAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Br)cc1 653864117 FHDUIAYTJZAXNW-UHFFFAOYSA-N 465.731 4.330 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2C12c1ccc(O)cc1Oc1cc(O)ccc12 963143272 LLBQPRMTHAZRPF-KRWDZBQOSA-N 482.514 4.198 0 1 JIAF Cc1cccc2c1[C@@](C)(c1cc(F)ccc1S(C)(=O)=O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963855667 SNJZCRADAYJKPQ-IQGLISFBSA-N 491.581 4.438 0 1 JIAF c1ccc(CCCN2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1772603711 LJYXLCCNDPEXEP-UHFFFAOYSA-N 480.660 4.494 0 1 JIAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2ccc(C)cn2)n1 1772639210 QSBIQYGGMUZIPL-QGZVFWFLSA-N 454.534 4.107 0 1 JIAF COc1cccc(N=c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)c3sccc3[nH]2)c1 1857590108 RZAJKPQXYQVZLX-UHFFFAOYSA-N 451.504 4.122 0 1 JIAF COc1ccc(N(CCN(C)C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)c(F)c1OC 1857616116 ABSVCLLONTVRLM-UHFFFAOYSA-N 458.530 4.244 0 1 JIAF Cc1cc2c(c(O)n1)CNC(=O)c1cc(Cl)cc(O[C@H]3CC[C@H](N)CC3)c1CC=CCC2 1857743234 UGABIBYFHYMJLY-WGSAOQKQSA-N 455.986 4.373 0 1 JIAF COc1ccc(CN2C(=O)[C@H](CC(=O)NCc3ccco3)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1 61921655 GCUYSQUSLDNAAM-QFIPXVFZSA-N 495.620 4.263 0 3 JIAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 767651 SNHGSJHNGSYFGO-ISKFKSNPSA-N 476.529 4.129 0 1 JIAF CC[C@@H](Sc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NCc1ccco1 2909151 IXNBENOPJYMMQU-LJQANCHMSA-N 483.571 4.015 0 1 JIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4054544 CKKZJIIWBFYWOY-OACQNMCBSA-N 482.781 4.400 0 1 JIAF COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(Cl)cc3)C1)CC2 13558934 YHBHVSCXVWRPKD-HXUWFJFHSA-N 458.986 4.289 0 1 JIAF NCCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4cccc(Oc5ccccc5)c4)C3=O)cc12 13603478 BSSVANLAVLMBEG-VWLOTQADSA-N 454.530 4.125 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2 26007769 VFXVPEFNCAQRIE-AVXVNVJSSA-N 491.556 4.170 0 1 JIAF N[C@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1F)CS2)c1ccccc1 28121821 WVAOLSBXBIROBU-FGZHOGPDSA-N 477.536 4.350 0 1 JIAF CC(C)NCCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28132427 UICMGYPFRIZNED-DEOSSOPVSA-N 467.610 4.214 0 1 JIAF CC(=O)N1C[C@H](O)C[C@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 28528828 RNJWBAKLCQSABU-BJKOFHAPSA-N 462.569 4.044 0 1 JIAF COC(=O)c1ccc(NC(=O)Nc2nc3ccc(F)cc3s2)c(I)c1 40818372 YQLYSJSKVDAHMX-UHFFFAOYSA-N 471.251 4.471 0 1 JIAF COC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)c(CN)c1 66100356 HDKXIWYHUZPVLC-DEOSSOPVSA-N 455.562 4.283 0 1 JIAF CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4cccc(F)c4)CC3)n2)c1C 72108218 DMXPCLBXYJJBLY-UHFFFAOYSA-N 450.518 4.207 0 1 JIAF CCCCCC(=O)N1C[C@@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccccc1 72141303 NPAFYIBJLDOSDY-DSNGMDLFSA-N 476.577 4.091 0 1 JIAF Cc1cc(F)ccc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73142035 BCNZJUNOTQKDQA-AATRIKPKSA-N 451.477 4.342 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085415 XTXCOHQSWFGFAN-XMMPIXPASA-N 489.645 4.272 0 1 JIAF COc1ccccc1CCNc1ncc(C(=O)N2CCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144021 CSUKJWMHYQNECG-UHFFFAOYSA-N 492.576 4.069 0 1 JIAF COc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCCN2CCCC2=O)cc1 82187036 TYRGORKPVHHEIO-UHFFFAOYSA-N 488.567 4.308 0 1 JIAF CCc1[nH]nc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)c1C 84596736 OVKRRHLOFQLWRN-UHFFFAOYSA-N 477.521 4.223 0 1 JIAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO 95869137 QRIFYYIOWYYXRO-LDQXTDLNSA-N 482.412 4.363 0 1 JIAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 95900041 SJZOBQPULFHEFI-IFPZXYOKSA-N 497.567 4.303 0 1 JIAF C[C@@H](Nc1nc(Nc2ccc([S@@](=N)(=O)CC3CC3)cc2)ncc1Br)C(C)(C)O 96170606 WXFGSMZOKBRNIJ-YASQENCXSA-N 468.421 4.370 0 1 JIAF CCO/C(O)=C1\C(C)=Nc2nc(-c3cc(OC)cc(OC)c3)nn2[C@@H]1c1ccc(OC)cc1 103538497 UBKCYQUIKFLDKG-DVSFFSCISA-N 450.495 4.472 0 1 JIAF O=C(Nc1ccc(N2C[C@@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1)c1cccs1 113062654 HUZANKQWACRXDD-CQSZACIVSA-N 461.952 4.471 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2nccs2)n2c1COCC2)c1ccccc1 146097256 FDDFZFFOYFJCHB-RTBURBONSA-N 452.580 4.237 0 1 JIAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5ccnc5)cc4)c3)cc2C1 167954534 BBYWHWDYNAQJKZ-UHFFFAOYSA-N 465.557 4.043 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)CN2CCCCC2)[C@@H]1c1ccccc1 169330108 ZBYTYVMPWJPWOU-KTIWRFAQSA-N 450.579 4.354 0 1 JIAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4nnc(C)o4)cc3)[C@H]2c2ccccc2OC)cc1 169694896 DJMIAGLOFZCBFJ-RPWUZVMVSA-N 497.507 4.218 0 1 JIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(OC(F)(F)F)cc2)c1 169707308 VGQYCXNMRBRQHS-KRWDZBQOSA-N 472.467 4.465 0 1 JIAF CCNc1nc2ccc(OC)cc2cc1Cc1c(=O)[nH]c(COC)c2cc(OC)c(OC)cc12 201608006 RBGPTXLLOFCVRL-UHFFFAOYSA-N 463.534 4.271 0 1 JIAF CCn1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc(N2CCOCC2)c1=O 225955610 JWYJIGNOHJBRAT-UHFFFAOYSA-N 486.494 4.346 0 1 JIAF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]21C 255271978 UQWPDCZUALDLKH-QUNXETLRSA-N 452.591 4.466 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)C1 299885655 VUMDQGAMUJATPM-QWFCFKBJSA-N 459.930 4.150 0 1 JIAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)[C@H]2[C@H]3CC[C@H](C3)N2c2ccccc2)cc1Cl 473155191 QAOMLJMIEONXPN-LUQKVYGDSA-N 474.392 4.150 0 1 JIAF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cnncc3[nH]2)ccc1Cl 586948492 JIPVBZFLXXNVME-UHFFFAOYSA-N 494.758 4.245 0 1 JIAF COc1cc(-c2nc3c(Cl)ncnc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995321 KBJYIIOSSFDCKX-UHFFFAOYSA-N 488.729 4.462 0 1 JIAF O=C(c1ccc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c2c1)N1CCN(CCO)CC1 587040871 TURSMFNYMVZTNX-UHFFFAOYSA-N 499.640 4.158 0 1 JIAF C[C@@H](c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1)n1cc(Cl)cn1 587082307 NWLYUKRLLZMIPM-SFHVURJKSA-N 492.027 4.064 0 1 JIAF O=C(CSCc1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587114461 UWECRSVIWCIWRM-UHFFFAOYSA-N 464.513 4.286 0 1 JIAF COC(=O)C[C@]1(CNC(=O)OCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336215 MLXNLXXZGUCEFY-RPLLCQBOSA-N 493.487 4.119 0 1 JIAF CCOC(=O)[C@@]1(Cc2ccc3ccccc3n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584807 BABJBYGVHZXPPX-HOFKKMOUSA-N 455.466 4.447 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656130 FXOUEPFJGSPTEY-IBGZPJMESA-N 455.461 4.381 0 1 JIAF CCOC(=O)N1CCN(c2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)o2)CC1 587763954 AZFHVKYMGIZYGK-XCLFUZPHSA-N 466.351 4.083 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587772228 YZXGFTCMMKGXIH-LIEFOEBCSA-N 485.394 4.138 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1OC 587810857 YDHQZQVXZLZREO-IPQOISQHSA-N 482.346 4.257 0 1 JIAF CCCCc1ccc(-n2c(OC)c(CC(=O)OC)c(C(=O)OC)c2OC)c(Br)c1 587937503 SEQGDNOANHUGMP-UHFFFAOYSA-N 468.344 4.102 0 1 JIAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963171877 CGECYNGAOYYKSM-XMXZCVNMSA-N 460.235 4.410 0 1 JIAF Cn1cnc2cc(-c3ccncc3/C=C/C(=O)Nc3ccc(CN4CCOCC4)cc3)ccc21 1772620229 JABPAJZAVOREHB-WEVVVXLNSA-N 453.546 4.119 0 1 JIAF O=C(O)c1ccc(-c2c(/C=C/c3ccc4c(n3)CCCC4)nc3c(N4CCOCC4)ccnn23)cc1 1772653119 DGQZIJWDWKFWNL-VAWYXSNFSA-N 481.556 4.375 0 1 JIAF COc1ccc(OC)c(/C=C/C(=O)NCc2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)c1 1857550682 XBBRKWCOHQZOQF-XYOKQWHBSA-N 477.561 4.336 0 1 JIAF Cn1cc(F)c2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc21 1857559409 NCKZMCDOTNFJMK-YAEBLMSPSA-N 452.465 4.091 0 1 JIAF CCOC(=O)c1cn([C@@H](c2ccccc2)c2cc3cc(Br)ccc3nc2OC)nn1 1857600118 NKDLMOSISFTSHM-FQEVSTJZSA-N 467.323 4.412 0 1 JIAF CC1=C2CC(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@]12COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)O 2356519719 NLNLACOJSWLNHE-WHJVPAGNSA-N 472.534 4.202 0 1 JIAF CC(=O)OC[C@H](C)c1cc2c(c(OC(C)=O)c1OC(C)=O)C[C@@]1(O)CCCC(C)(C)[C@H]1CC2 2356606271 JATPQGUSPSEPTC-ZBUSMBIJSA-N 460.567 4.250 0 1 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H]1c1cccc(Br)c1 199359411 FLTRNPKKXFXQNK-GOSISDBHSA-N 470.772 4.338 0 3 JIAF Cc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1Br 199957815 CWMVPEWISWYIDM-UHFFFAOYSA-N 483.414 4.479 0 3 JIAF CCOC(=O)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1cc(OC)ccc1OC 201470270 ABYGPCKHIUIWNK-UHFFFAOYSA-N 462.502 4.052 0 3 JIAF NCCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(-c3ccccc3)cc2c1=O 3842554 MBUQCDCEVXUSQQ-UHFFFAOYSA-N 482.628 4.484 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4075569 YEYHFNDNGNZLOL-GTNKKZTPSA-N 496.611 4.296 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)c1 4080459 AOESRFDHRSLSDJ-JTHBVZDNSA-N 454.910 4.401 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2)c1 4206023 WUDKJYKCYDQSIN-UPVQGACJSA-N 455.986 4.433 0 1 JIAF CCc1cnc2c(c1)CCc1cc(C)cc(OC)c1[C@@H]2C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1 29546893 NUMVJPFFYAFXGT-LJAQVGFWSA-N 485.628 4.306 0 1 JIAF O=C1c2ccccc2-c2c1c(NCCN1CCCC1)nc1cc(OCCN3CCCC3)ccc21 40422811 LAYRUXFJSQTBTE-UHFFFAOYSA-N 456.590 4.429 0 1 JIAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](COCC(=O)NC)c1ccccc1 40766650 VYMLRIABXQHHAB-SFHVURJKSA-N 478.433 4.329 0 1 JIAF Fc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1 49071760 QFHHHXGVZXVOLM-UHFFFAOYSA-N 482.567 4.103 0 1 JIAF COC[C@H](C)Oc1cc(Oc2ccc(OC)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71334632 ZMYYUFQYPUGZNJ-HNNXBMFYSA-N 452.463 4.247 0 1 JIAF COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(OCC(C)C)cc2Cl)C3)cn1 84669067 AQCPQLJDKUENRK-UHFFFAOYSA-N 488.028 4.282 0 1 JIAF CCCCN(C(=O)c1ccccc1OC)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1 95563983 IJBNXIMMWUNDDN-UHFFFAOYSA-N 480.590 4.177 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95689325 KXFHRBKAIONQAO-YZIHRLCOSA-N 496.652 4.224 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ncc(-c3ccccc3)cc2C1=O 95710126 UNHBRFZZYMPZGF-SWYRRKHMSA-N 459.590 4.101 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CCN(C(=O)c2cccnc2)CC1 95865688 PYCRXYMRXKXRHE-AREMUKBSSA-N 496.611 4.295 0 1 JIAF O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873880 UUKGUSUARHZAIY-JIMJEQGWSA-N 460.553 4.344 0 1 JIAF CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)[C@@H](O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1 96173237 JUWCRUKNQPMJSF-IMBSWCNGSA-N 499.051 4.195 0 1 JIAF COc1nc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3OC(F)(F)F)c12 98208617 RNXZKJNNYCWPJH-UHFFFAOYSA-N 471.395 4.441 0 1 JIAF in-vitro Nc1ncnn2c1c(-c1ccc(Oc3ccccc3)cc1)nc2[C@H]1CC[C@H](CNCCO)CC1 100619067 RKHHDTPLRFVOEN-PUZFROQSSA-N 458.566 4.022 0 1 JIAF NC(=O)c1cc(NCc2cccc(F)c2)nc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)c1 115458028 WWVQLIDDZJGLTP-HDICACEKSA-N 468.964 4.329 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)N3CCC[C@@H](O)C3)no2)cc1C#N 202703270 AGXOFTPHIOIAFM-AUSIDOKSSA-N 487.560 4.216 0 1 JIAF Cc1cncc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)c1 217747283 GQZARDGHXJUXMV-FQEVSTJZSA-N 481.043 4.061 0 1 JIAF O=C(c1cccc(-c2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)c1)N1CCCC1 219749441 BYVQZIUSFGGVMI-MHZLTWQESA-N 456.586 4.388 0 1 JIAF CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1 299855475 FHGGWNLFAYDIHK-UHFFFAOYSA-N 452.551 4.320 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 299879375 KPOFECZBWJCLBB-DUXKGJEZSA-N 486.521 4.055 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cc(OC)c(O)c(OC)c1 299881233 NPZMMXJZUGZGCT-WBYVQRSCSA-N 499.560 4.349 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299883491 RKGNKRNFYHIXOI-UVFSWJTJSA-N 454.567 4.099 0 1 JIAF CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)cc3F)CC2)CC1 473086065 AHLXXFCNLCSIFA-QAQDUYKDSA-N 471.591 4.335 0 1 JIAF O=C(Nc1ccc(Cl)cc1)c1c(NCCO)cc(-c2cccc(Br)c2)oc1=O 473155990 SCGBRKGQOOWGMJ-UHFFFAOYSA-N 463.715 4.379 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586986863 GFVHIEJPBFUWBD-UHFFFAOYSA-N 479.492 4.251 0 1 JIAF COc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1C[S@](=O)CC(=O)O 586994509 VUVFBZNCDMAFFA-UMSFTDKQSA-N 473.506 4.161 0 1 JIAF CC(=O)c1ccc(-c2cc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)ccc2F)cc1 587139749 TYGDMHQNLNGUAJ-UHFFFAOYSA-N 479.533 4.260 0 1 JIAF C[C@@H](c1nc2cccc(S(N)(=O)=O)c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199793 OVNVNOVHPNKCTI-HNNXBMFYSA-N 476.558 4.152 0 1 JIAF O=C(O)CCNC(=O)CC[C@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375332 MPFTZVPEZZSXDG-UKILVPOCSA-N 483.517 4.218 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587571548 LWUIJMQZYJUQHO-FLMDEPPBSA-N 455.507 4.042 0 1 JIAF CCOc1ccc(-c2nn(-c3cc(C(F)(F)F)nc4ncnn34)c(=O)c3ccccc23)cc1OCC 587669984 XLBXRWGBWDMTRX-UHFFFAOYSA-N 496.449 4.307 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(O)cc1C(=O)c1ccc(O)cc12 587834140 RBBPXYPGHDZGRK-RULNZOCKSA-N 454.295 4.370 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)NC(C)(C)C)cc2)N1 587841045 PCNIUVATTNJYCW-BLVKFPJESA-N 455.393 4.289 0 1 JIAF COc1cc2c(cc1OC)[C@]1(C=C(C)Oc3cc(N)ccc31)N(C(=O)c1ccccc1N)CC2 963138269 JQNZNCJUMCKKBV-HHHXNRCGSA-N 457.530 4.107 0 1 JIAF CCOc1c(OC)cccc1[C@H]1c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963148407 ZPJBQYGJSQYYQI-DEOSSOPVSA-N 462.546 4.481 0 1 JIAF COc1cc2c(cc1OC)[C@]1(CN(C(C)C)C[C@H]1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795627 KEPFGTMCNZYLOE-KWMCUTETSA-N 475.589 4.008 0 1 JIAF O=C(NCCC1OCCO1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772599574 NPWZHLCSGSIQFM-PKNBQFBNSA-N 455.518 4.365 0 1 JIAF COc1cccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)c1OC 1857560026 IIMWZHNSMXZLPX-UHFFFAOYSA-N 471.579 4.011 0 1 JIAF CC(C)c1ccc(Cn2nccc2Nc2cc(O)cc(O)c2C(=O)N2Cc3c[nH]nc3C2)cc1 1857561423 WLUIXYUIAQFVEY-UHFFFAOYSA-N 458.522 4.089 0 1 JIAF CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)Nc3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 1857631932 TVFVXHAKQQIFNJ-HSZRJFAPSA-N 472.497 4.411 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]21C 2356507016 UWNQSONNONTGTF-XWFIEHPSSA-N 486.605 4.336 0 1 JIAF CC[C@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(OC)c(OC)cc1Br 773543 BVGWAEGDYIMZQV-AWEZNQCLSA-N 493.329 4.428 0 1 JIAF COCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc(OC)c(OC)cc1Br 2480944 WYNBXDZYMNRHRC-UHFFFAOYSA-N 491.338 4.173 0 1 JIAF COC(=O)c1cc2c(cc1NC(=O)c1c(C)nn(-c3ccc(C)cc3)c1-n1cccc1)OCO2 8592167 YBQVYZKWZFEPAW-UHFFFAOYSA-N 458.474 4.047 0 1 JIAF CCCOc1ccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 13558940 FOQDBYFSJXIQSE-JOCHJYFZSA-N 482.621 4.424 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](N5CCN(C)CC5)[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 22859379 MLYWNJCQFJMIOA-JWLDDNKLSA-N 472.670 4.039 0 1 JIAF CCC(C)(C)C(=O)O[C@@H]1[C@@H]2C(=C[C@H](C)[C@H]1[C@H](C)O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1 27213478 UAZAZQMZBSKATJ-IGLGOEMOSA-N 462.627 4.193 0 1 JIAF C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nc5ccccc5s4)cn1c23 43079046 TVTHJYQAQGJXFY-AWEZNQCLSA-N 450.539 4.123 0 1 JIAF NC(=O)CCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21 45375205 ZVWDYPREWNIILN-UHFFFAOYSA-N 453.531 4.314 0 1 JIAF N#Cc1c(-c2ccc(Br)cc2)cc2c(C#N)c(N)n(C(=O)c3ccc(Cl)cc3)n2c1=N 55146043 OLKBFOUDEPYBAY-UHFFFAOYSA-N 491.736 4.317 0 1 JIAF biogenic COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC(N)=O)c(OC)c4oc3=O)ccc2OC)c1 72173391 WTGOSMLDVJTRGX-UHFFFAOYSA-N 490.468 4.196 0 1 JIAF O=C(NCCCC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)O)OCc1ccccc1 82085036 SVGIBZMVPIWDIP-IBGZPJMESA-N 482.562 4.166 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)/C=C/c2ccccc2OCC)C1 82207416 XPSQYXDLOXSTOE-IDMHDMBWSA-N 482.596 4.383 0 1 JIAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccn[nH]2)cc1F 95580845 ZDMIXRJFQZEXBL-UHFFFAOYSA-N 469.882 4.453 0 1 JIAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95598993 CHMWYEVRTWMFCL-DNRSQYFGSA-N 489.547 4.005 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95679886 BUUYOOGARHUGOJ-DGUDUIIESA-N 497.611 4.294 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C 95687704 WUFIGIDCBJQXAV-WOVHNISZSA-N 496.652 4.223 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95699591 NBDIGSALJWDELS-RRQZXNHTSA-N 467.585 4.140 0 1 JIAF CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC2)c2nc(C)nn12 96178235 DHJHFYPFQRNRRH-UHFFFAOYSA-N 496.571 4.478 0 1 JIAF Cc1cc(C)cc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3c4ccccc4nc-3c2O)c1 100705678 HZKJTTQKXRAVHY-SFHVURJKSA-N 462.575 4.235 0 1 JIAF COc1ccc(/C=c2\oc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 103186579 SCSXOSKGFZEFDZ-ZDQFFALBSA-N 499.954 4.067 0 1 JIAF COc1ccc(-c2ccc(/C=C3/NC(=S)N([C@H](Cc4ccccc4)C(=O)O)C3=O)o2)cc1Cl 103238040 PAKUEBADVALPHM-HJDVLLJCSA-N 482.945 4.362 0 1 JIAF Cc1cc2occc2c(N2CCN(CC[C@H]3CC[C@H](NC(=O)CC4CCOCC4)CC3)CC2)n1 116880186 KGHICJQDLKRYCB-DKXQDJALSA-N 468.642 4.140 0 1 JIAF COC(CNc1ncc2c(n1)c(Nc1ccc(F)c(Cl)c1)nc1cc(C(=O)O)ccc12)OC 139924185 SROVBBTVKCVLJO-UHFFFAOYSA-N 471.876 4.443 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 153236175 GYXZBAQIPOBGIJ-OBQFDWBNSA-N 456.623 4.366 0 1 JIAF C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@]1(C)[C@@H](C[C@H](O)C[C@H]1O)C[C@H]3O)C(=O)O 169621718 JJLSUOWVAMDAIX-NRKUIWSNSA-N 450.660 4.475 0 1 JIAF COCCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169696661 OWCRQTNJUZKZEH-DHIUTWEWSA-N 476.529 4.255 0 1 JIAF COc1cc(OC)cc(N(Cc2cc(C)n(C)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219351950 MVIXBPATNRRIAA-UHFFFAOYSA-N 469.549 4.428 0 1 JIAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)N1CCCCO1 220097590 JPXROCLRCUAWRR-UHFFFAOYSA-N 481.578 4.214 0 1 JIAF O=C(OCCF)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCCF 261119012 JFMYYNPBZLJDKB-BRSBDYLESA-N 463.306 4.100 0 1 JIAF CN(Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169622 FFLOWGFBIUGHNX-UHFFFAOYSA-N 466.254 4.304 0 1 JIAF O=C(NCCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)OCc1ccccc1 587227916 CQNCJFPWLDFLFX-UHFFFAOYSA-N 484.965 4.486 0 1 JIAF CCOc1ccc([C@@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587355338 XIDWIWRACFHEKC-RPLLCQBOSA-N 478.472 4.317 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(OC)c1 587484276 SFMKTOCXUQQRGK-SXOMAYOGSA-N 492.480 4.191 0 1 JIAF O=C1C[C@@](CN2CCNCC2)(c2ccc(Br)cc2)Oc2c1ccc1c2CCCC1 587501605 JDPDEAYUQRKLOG-XMMPIXPASA-N 455.396 4.094 0 1 JIAF Cn1c(CO)cnc1SC[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567758 BXUHTPPIPSNHJK-GJZUVCINSA-N 492.528 4.407 0 1 JIAF COC(=O)/C(Br)=C(/Br)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587671279 QCXJHUPQOXEMGY-YZXMTSRHSA-N 485.973 4.338 0 1 JIAF COCCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587684322 PHMBXPPPBLAIHJ-GIPWTMENSA-N 498.190 4.122 0 1 JIAF CCOC(=O)/C(=C/C=C/N(C)C)[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587708547 YVLBUQPAYYDHRJ-ALSPWOSCSA-N 479.312 4.445 0 1 JIAF COc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1S(=O)(=O)C(F)F 587713055 BYGOIQNRCKSPJY-DGIBIBHMSA-N 478.330 4.391 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 587870240 ZAKPJDMJRBSTER-CQSZACIVSA-N 454.449 4.260 0 1 JIAF CN(c1ccc(-c2csc(-c3ccc(I)cc3)n2)cc1)S(C)(=O)=O 587923807 PQRHHZCDOJXIDS-UHFFFAOYSA-N 470.357 4.478 0 1 JIAF Cc1cc(OC[C@H]2[C@H](O)C[C@@H]3O[C@@H](c4nc(C(=O)O)cs4)CC[C@@H]32)ccc1C(F)(F)F 653700737 SZHCBYKRSGHNIQ-BSPHMWTBSA-N 457.470 4.465 0 1 JIAF CCCC[C@]1(CC(=O)OCC)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963139789 NAQGXPFCZSRAQL-SANMLTNESA-N 454.567 4.323 0 1 JIAF COc1ccc2c(c1OC)[C@](CCC(=O)O)(CCC(=O)c1cccs1)NCC21CCOCC1 963188610 KLSARAMPYASJOM-RUZDIDTESA-N 473.591 4.140 0 1 JIAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N(C)C)c12 1772570633 YKGYFGBFDFASRY-CQSZACIVSA-N 459.547 4.036 0 1 JIAF CC[C@@]1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(O)nccc4cc3F)s2)=CNC1=O 1772607928 SNANFQWFSNYTEC-NRFANRHFSA-N 461.540 4.219 0 1 JIAF COc1cccc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc(OC)c5)c(=O)c34)C2)c1 1772627372 KQAUMBRWRALUFM-LJQANCHMSA-N 461.587 4.171 0 1 JIAF CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C1COC1)C2 1857613529 KUFLVLXQSLCYRP-HNNXBMFYSA-N 470.664 4.498 0 1 JIAF O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1 1857773345 XSUQLXXEMXFUDK-UHFFFAOYSA-N 472.980 4.280 0 1 JIAF COC(=O)N1C[C@H](C)C[C@@H]2O[C@]3(CC[C@@H]4C(=C3C)[C@H](O)[C@@H]3[C@@H]4CC=C4C[C@H](O)CC[C@@]43C)[C@@H](C)[C@@H]21 2356633386 WPMPQHGQKMKABD-GMYSYYFFSA-N 485.665 4.452 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC 766985 ORQUMSJOMQRZAJ-UPVQGACJSA-N 478.520 4.302 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 767534 HAVHNORTNNUTDS-OZXSUGGESA-N 460.530 4.163 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCCN1CCCC1 4211936 LFYCZNCZAGOLJE-XZOQPEGZSA-N 475.630 4.328 0 1 JIAF O=C(O)C[C@@H](c1ccccc1)c1cc(I)c(O)c(I)c1 13529963 FJMKBOARJDOGRW-NSHDSACASA-N 494.066 4.208 0 1 JIAF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc[n+](C)c2)[C@H]1O 13673065 PYNFXSQFUMFYKX-JWQCQUIFSA-N 459.676 4.224 0 1 JIAF O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 13738821 CAUXUCCWEPIZHA-PMACEKPBSA-N 463.559 4.271 0 1 JIAF CCOC(=O)N(CC(=O)O)C(=O)c1cc(Br)cc2c(Br)c(OC)ccc12 13823623 WQOJCHBXZICOLC-UHFFFAOYSA-N 489.116 4.057 0 1 JIAF COc1cccc(CN2CCc3c(c(C(=O)NCCCc4ccccc4)nn3Cc3ccncc3)C2)c1 14747405 LDFQRPWHNZZINN-UHFFFAOYSA-N 495.627 4.256 0 1 JIAF CC[C@H](C)N1CC(=O)N2[C@@H](c3ccc(OC(C)C)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15954274 WOMCBWAMDPTTPR-UWMNEONRSA-N 475.589 4.447 0 1 JIAF biogenic Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1 20148989 BOQNSWFZUHQNRG-UHFFFAOYSA-N 470.573 4.286 0 1 JIAF in-vitro COCCOc1cc(C)c2c(c1C)C[C@@H]([C@H](C)C(=O)N1CCN(c3ccccc3OC)CC1)CC2 25209174 OOUWFEVJZHULDX-GMAHTHKFSA-N 480.649 4.427 0 1 JIAF biogenic CCc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1CC 26830482 OWEBPOZOUHRVAW-SHQCIBLASA-N 482.646 4.496 0 1 JIAF Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2cc[n+](C)cc2)c(=O)[nH]c1=O 35080009 MIKIBCYBICWOMD-UHFFFAOYSA-O 484.620 4.239 0 1 JIAF Cc1cccc(C(=O)Nc2ccc(CN(C)C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)c1 35922603 WFCDCXCREAEXPP-HHHXNRCGSA-N 491.542 4.137 0 1 JIAF CC[C@@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1)c1ccccc1 40394925 KAYFHQUWYCLXEB-ZSDOYJHQSA-N 459.336 4.248 0 1 JIAF COc1cc(-n2nnc3cc(Oc4ccccc4)ccc3c2=O)ccc1OCCN1CCCC1 40568622 YOMBUIQLNXVAJU-UHFFFAOYSA-N 458.518 4.056 0 1 JIAF CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(OC)cc1)C(=O)COC 40954739 GRNKMWBMVVXSOI-HHHXNRCGSA-N 461.562 4.197 0 1 JIAF CC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c4ccccc34)CC2)nc1 43197968 VMYLWTQRTGGVBK-UHFFFAOYSA-N 475.543 4.448 0 1 JIAF N=c1oc2ccccc2cc1C(=O)N1N=C(O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 45253228 CCMZSUGULWETKB-STTLMXHVSA-N 461.477 4.290 0 1 JIAF CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(c1ccc(C(=O)OCC)cc1)CC2 53230578 JIFAMUYNXPIZSI-DEOSSOPVSA-N 483.653 4.300 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](/C=C/CCCCc4ccccc4)(CO)C[C@H]4[C@@H](C2)N(C)CC[C@@]341 58482373 FFDLMZVFAMECDN-DWMIXEGQSA-N 489.656 4.283 0 1 JIAF COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)nnc2-c2cnn(C)c2)cc1OC 68207129 XYOYIYUMFYCMFA-UHFFFAOYSA-N 457.534 4.108 0 1 JIAF CC[C@@H](C)[C@H](C(=O)OC)N1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O 72137700 IORKIIQWKKANOR-BFUOFWGJSA-N 468.369 4.333 0 1 JIAF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)n2)C1 82140045 DHHPZAAUQQCHHV-CALCHBBNSA-N 462.525 4.424 0 1 JIAF COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144282 OIPXTBYLIMTUAJ-QZTJIDSGSA-N 468.598 4.278 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 82213320 OEKJEDIUQZVCJJ-LTUZLXHCSA-N 492.660 4.156 0 1 JIAF O=C(NCCCN1CCCC1)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1 84604947 NCGYVVOFFRIIKN-CAPFRKAQSA-N 462.981 4.210 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(=O)[C@H]1C[C@@H]1C)CC2 95552535 FWXOYHPPZHHYBQ-QANKJYHBSA-N 455.576 4.221 0 1 JIAF Cc1nc(C2(c3noc(C)n3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1 95559407 HDVFNFJNBVGCNA-HXUWFJFHSA-N 496.506 4.259 0 1 JIAF CC(C)(C)c1n[nH]c2c1[C@H](c1cccnc1OCCO)N(c1ccc(-c3ccoc3)cc1)C2=O 96177049 YYBCKQIFBIXSHM-QFIPXVFZSA-N 458.518 4.483 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)Cc2ccccc2OC)C1 104551811 GLVNJZJVINNNJE-KIWDTVIVSA-N 470.654 4.211 0 1 JIAF COc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2cccc(O)c2)CC3)c(Cl)c1 166973074 YZYQDHXWCGOHNP-UHFFFAOYSA-N 488.931 4.357 0 1 JIAF CCCCCCC(=O)[C@@H]1C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169343930 IGWSACAMCHLYDB-UIODUOMSSA-N 451.607 4.479 0 1 JIAF CCOC[C@@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1)C1CCCCC1 169694167 SWFYKVKQBJAYSH-JBRSBNLGSA-N 484.685 4.028 0 1 JIAF C[C@H]1CCCN1c1cccc(Nc2cc(-c3ccc(OCCN4CCOCC4)cc3)nn3ccnc23)n1 207423771 MMOCXKQQLPJZMS-NRFANRHFSA-N 499.619 4.235 0 1 JIAF COc1ccc(-c2nnc(SC[C@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)[nH]2)cc1 299866380 OSWCOHZMCVQCNK-HXUWFJFHSA-N 477.377 4.059 0 1 JIAF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5cnncc5[nH]4)c3)cc2)c1 586879606 LFYRWFCHHYCEFN-UHFFFAOYSA-N 480.436 4.449 0 1 JIAF Nc1ncc(-c2nc3c(I)cnc(Cl)c3[nH]2)c(-c2ccccc2Cl)n1 587060533 HGKLQCXPTTXZDH-UHFFFAOYSA-N 483.100 4.576 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3c(c1)COC31CN(C(=O)OC(C)(C)C)C1)O2 587400661 QZCJJDGAZIRMLB-VWLOTQADSA-N 450.535 4.434 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc(I)cc1)([C@@H]1CCCO1)[C@@H](C2)C3=O 587428535 PEJDHBWFROZUFK-DJPFJPOOSA-N 462.283 4.122 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccccc2C(F)(F)F)N1 587715182 WWKSCALPDHDYSV-BBATYDOGSA-N 480.321 4.429 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(Br)ccc(F)c12 587727930 DVVJAWOAVWGTPZ-IWEMQMMOSA-N 458.100 4.220 0 1 JIAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CSc1nnnn1C 587841491 BGSARVUOWLPTCE-LAJNKCICSA-N 492.418 4.210 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(N3CCC(=O)CC3)nc2Cl)N1 587857171 ZZBGJZVSNNDCJT-PSLIRLAXSA-N 458.784 4.491 0 1 JIAF CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(OCCC)c2)o1)[C@@H](CC)N(O)C=O 1857588072 OHNKBDIKCQUZSK-FGZHOGPDSA-N 487.597 4.362 0 1 JIAF COc1cccc(-n2nc(C(=O)Nc3ccc(F)c(F)c3)nc2-c2cc(OC)c(OC)c(OC)c2)c1 1857758586 JJFAXZCHBSHBAY-UHFFFAOYSA-N 496.470 4.499 0 1 JIAF NC(=O)C[C@H]1CC[C@H](N=c2c(CO)c[nH]c3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1 1911578155 VFDIMQLKYZQALF-NNUKFRKNSA-N 475.376 4.070 0 1 JIAF COc1ccc([C@H]2[C@@H](C(=O)N3CCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 4110941 QAICVUGPWYZAJL-OFVILXPXSA-N 482.577 4.218 0 3 JIAF CCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)C[S@@]3=O)cc1 6577445 DXWGDMHPMWXQOX-JGCGQSQUSA-N 452.507 4.131 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 773056 DJKFPTVNMSQCOL-WKHFQEMYSA-N 459.949 4.057 0 1 JIAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)c(OC)c1OC 773489 XSPPEYYAMWIXAS-KBXCAEBGSA-N 472.513 4.310 0 1 JIAF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccc(F)cc1 3648352 SNJOMTHWQMXLRL-UHFFFAOYSA-N 454.504 4.132 0 1 JIAF Cn1c(O)c(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc3c(c2)OCO3)c(=O)c2ccccc21 3846579 BEQLUZVIZKQVJX-IBGZPJMESA-N 487.468 4.307 0 1 JIAF biogenic CCCC[C@H](NC(=O)OCC1(COc2nccs2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1 13583869 WIGPTGWHEAHLSZ-QUCCMNQESA-N 487.622 4.424 0 1 JIAF CCCCCN1CC(=O)N2[C@@H](c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16043041 LMQBFKAKFQKRFJ-BWKNWUBXSA-N 461.562 4.060 0 1 JIAF biogenic O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2cnc3ccccc3c2)c1=O 25419029 NWXZBPSZQOQFIR-KNQAVFIVSA-N 468.532 4.407 0 1 JIAF biogenic CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(NC(C)=O)c3)c(F)c2)C(=O)O1 26251729 MSUBRTZUCRVZEK-YYRDAMDZSA-N 490.329 4.138 0 1 JIAF O=C(NCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)Nc1ccc(Cl)c(Cl)c1 27323592 SQSMJNXAZDDOCE-MRXNPFEDSA-N 454.335 4.088 0 1 JIAF COc1ccc(NC(=O)NC(C)C)c(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c1 28525978 YORQKKJBGIZEOX-UHFFFAOYSA-N 458.990 4.273 0 1 JIAF O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 28876290 OBKXULMELCPTCP-SLMMIHQXSA-N 461.528 4.090 0 1 JIAF O=C(CCc1ccccc1)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O 29404194 XEOWIJMGBXETBR-VWLOTQADSA-N 467.525 4.232 0 1 JIAF Cc1ccc(OC[C@@H]2O[C@H](n3cnc4nc(N)nc(Cl)c43)C[C@@H]2Oc2ccc(C)cc2)cc1 31871754 QZDRFNLXNUYBKC-UFYCRDLUSA-N 465.941 4.493 0 1 JIAF O=c1cc(NCCCNCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]c2ccccc12 33990324 HIWWBQYFWJAVMQ-UHFFFAOYSA-N 486.597 4.312 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cccc(Cl)c2)n2nccc2N1 34355577 YXWDXLNKFFBVAP-QHCPKHFHSA-N 451.933 4.313 0 1 JIAF O=C(Nc1ccc(Br)cc1)c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O 35017475 VEFZCIYCJKMBDH-UHFFFAOYSA-N 450.292 4.349 0 1 JIAF Oc1ccc(CCNc2nc(NCc3ccccc3-c3ccc(F)cc3)nc(N3CCNCC3)n2)cc1 45202780 PXSRWUXXHBSUMD-UHFFFAOYSA-N 499.594 4.060 0 1 JIAF COc1ccc(CCN2CN=C(SCc3ccc(Br)cc3)NC2)cc1OC 58538243 LYWIWZFXPFOTAO-UHFFFAOYSA-N 450.402 4.118 0 1 JIAF CCOC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2 64504069 ULXBTCAXCQWKDE-UHFFFAOYSA-N 497.599 4.163 0 1 JIAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178790 XMGWEXWQVRQGPT-UHFFFAOYSA-N 473.455 4.485 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 95709431 YQGAKIQJRGADCP-MPCDZSKCSA-N 495.595 4.170 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4ccccn4)c31)[C@@H]1CC[C@H](C2)N1 96175332 AZVNHRZEAQFANQ-VGSWGCGISA-N 459.571 4.334 0 1 JIAF CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)C5N4CCCC4)cc3)cc2C1 96284383 ZBQHGPSGVFGJFB-VKSRLUHHSA-N 472.633 4.221 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)CC2 103195704 FVVJHOBYXJSNIN-DEOSSOPVSA-N 451.544 4.183 0 1 JIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2cccc(O)c2)cc1Cl 103200629 SCORCFTZFHCEEZ-HXUWFJFHSA-N 458.971 4.427 0 1 JIAF C[C@]1(COc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)CCn2cc([N+](=O)[O-])nc2O1 115609249 OMUSZRWPEMVKON-LJQANCHMSA-N 450.373 4.372 0 1 JIAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(F)c4F)ncnc3cc2OC)CC1 141755230 LGNWWPULVGRPCJ-UHFFFAOYSA-N 458.440 4.355 0 1 JIAF CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1 165577671 IHMXIXXXCQYFLP-HDICACEKSA-N 453.601 4.196 0 1 JIAF O[C@](CN1CCC(OCc2ccc(Cl)c(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F 169323124 CSBIVVNWYSWWJM-HSZRJFAPSA-N 497.373 4.432 0 1 JIAF CCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2OC)N(c2ccccc2)O[C@]12C(=O)Nc1ccc(F)cc12 205556127 FYLMOHNTKMGJAV-OBTVHEKISA-N 492.503 4.363 0 1 JIAF COc1cc(O)cc(N(CCCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219362401 UCUKGOVQHPVFAN-UHFFFAOYSA-N 486.498 4.425 0 1 JIAF CN1CCC(CNC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)CC1 299838566 QPRPISWDHJGCPZ-UHFFFAOYSA-N 466.973 4.241 0 1 JIAF C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 299879643 KZZOQTKWCWVSKW-LZYPDUGYSA-N 480.605 4.156 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299888065 ZVOCEMUYZRLKQE-QIDLSXJSSA-N 488.584 4.296 0 1 JIAF O=[n+]1[nH]c2c(I)cnn2c2cc(Oc3ccc4ccccc4c3)ccc21 377830437 DTHCZUXFRYNTKW-UHFFFAOYSA-N 455.235 4.280 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3CCCC(=O)CC3)nc1-2 586884672 SCNCTBQUNRUTNS-AWEZNQCLSA-N 470.512 4.103 0 1 JIAF O=S(=O)(/C=C\c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)c1ccccc1 586925401 YXDREBCJAHFBMS-SEYXRHQNSA-N 473.963 4.462 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cccc(Br)c3[nH]2)c1 586951199 KLBSHEXHPJVOND-UHFFFAOYSA-N 471.174 4.196 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(C(F)(F)F)cnc2[nH]1 586978444 SFQVWIDAKUQOQH-JTQLQIEISA-N 480.082 4.450 0 1 JIAF Cc1c(NC(N)=O)cccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587239195 LLCJQCOTVHMTHY-UHFFFAOYSA-N 455.927 4.483 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@H]1c1ccc(F)cc1 587336229 SRKXHQTUWBLJAW-UPVQGACJSA-N 451.404 4.356 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1(C)C 587767045 HXTUWPVJBBQOEF-LPCJOIQWSA-N 485.394 4.136 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=C(c3ccccc3)N(C)c3ncnn3C2)N1 587789972 BBPKJAXHDXTLKM-XCLFUZPHSA-N 454.347 4.316 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc12 587832553 JXSZWZWLVVUNFK-JUZXBQNTSA-N 498.304 4.068 0 1 JIAF COc1ccc2c(c1OC)[C@@]1(C=C(C)N(Nc3ccc(F)cc3)C=C1C(=O)O)N(C)[C@H](C)C2 962634676 LFCDILUMOILULF-BZQUYTCOSA-N 453.514 4.130 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)(c2ccccc2)N1 962897584 KYVOAJNLRRIAPW-XUZZJYLKSA-N 497.452 4.041 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@H]32)c1 1772622696 SBLUXTRIVHCWDF-IIBYNOLFSA-N 462.941 4.111 0 1 JIAF COc1cc(N2CCCC2=O)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1 1857569897 BAKDYDIANXRUHQ-UHFFFAOYSA-N 466.929 4.133 0 1 JIAF CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@H]2[C@H](C)CCCC(C)C 2356789658 DOKYBJGKUZNRCU-XCSJTFTASA-N 494.713 4.068 0 1 JIAF COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1 594148 UYKYCBACTCRLLP-UHFFFAOYSA-N 456.930 4.485 0 1 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 791231 WXECUGSJDYMRGM-IZZNHLLZSA-N 496.623 4.302 0 1 JIAF CCCN1CC(=O)N2C[C@@H](c3cccc(OC)c3OCC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2128235 WGZNBYLHSDTHGL-UZTOHYMASA-N 461.562 4.017 0 1 JIAF biogenic COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN1CCCC1 4049232 NAASONDKHOFZFI-JTHBVZDNSA-N 486.410 4.152 0 1 JIAF CNC(=O)[C@H](CC(C)C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1 26268060 HHYYEIOCNVJDLA-NQHRYMMQSA-N 453.627 4.463 0 1 JIAF CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1 40934039 VLGRXJVJJVSIPO-UHFFFAOYSA-N 457.937 4.020 0 1 JIAF CCN1CCN(c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(Cl)cc23)CC1 43176086 DIZUUMPJYCDOHV-UHFFFAOYSA-N 482.831 4.436 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCCc3cccs3)c2)s1 45210640 HNZJJAULKYSOHY-UHFFFAOYSA-N 475.705 4.183 0 1 JIAF COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(I)cc4)CC3)c12 53244094 LMUWKYOZOCNQDQ-UHFFFAOYSA-N 462.331 4.265 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72108082 TWDSYKIINURWKN-PZUNEJSGSA-N 466.541 4.390 0 1 JIAF CCOC(=O)OCC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 72170953 KSSQLIVZWLBKNX-OAQYLSRUSA-N 450.491 4.085 0 1 JIAF COc1cc2nc(N3CCN(C)CC3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82128993 MOCTWADXEPTXHR-UHFFFAOYSA-N 461.488 4.030 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(OCC)cc1 82197745 OXTAXFCWDXUVJU-GSCFNZHNSA-N 478.633 4.329 0 1 JIAF CC(C)[C@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206614 TZHQXLIWFYBUOW-LJQANCHMSA-N 492.473 4.158 0 1 JIAF CCC[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 95588148 UOKRJODYISPCKA-DPJBPYIISA-N 453.623 4.168 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3C)c1 95878641 ZSJKMADIWCANIW-GNMGOMLTSA-N 472.541 4.105 0 1 JIAF COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O 96903149 ACIXIVSDWSWVDW-MCWSDJLFSA-N 483.358 4.490 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@]1(c1cccc(F)c1)CO2 101168425 XYAJHYGWPYRMCG-AQMFWULNSA-N 491.556 4.170 0 1 JIAF CCCCN(c1sc2ccccc2c1C(=O)N(C)C)S(=O)(=O)c1ccc(C(=O)OC)cc1 115231655 HNDLWBJOOAJXGG-UHFFFAOYSA-N 474.604 4.385 0 1 JIAF Cc1cc(C)c(-c2nc3c([nH]2)COCC3)cc1C(=O)N1CCC(c2ccc(C(=O)N(C)C)cc2)CC1 143546943 CZJAQQNSSWYDAF-UHFFFAOYSA-N 486.616 4.488 0 1 JIAF C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1 148069987 ZDCZYLSWVFYVSI-FDDCHVKYSA-N 489.910 4.011 0 1 JIAF COc1cc(OCCN2CCCC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccco1)CC2 169702239 CZEWEUYXOUXJDP-UHFFFAOYSA-N 486.576 4.463 0 1 JIAF Cc1cc(CC(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(OCC(F)F)c4)C3)cc2)on1 169709593 MLOJKIDAXRHKMB-LAUBAEHRSA-N 486.519 4.100 0 1 JIAF CN(C)C(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCO)CNC3=O)cc1 207203921 OPRSJJZSXUUJLS-SFHVURJKSA-N 487.478 4.089 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC[C@@H]4CC4(F)F)c3Cl)C2)cc1 261072582 AIPBJSTXGXSCCQ-QANKJYHBSA-N 466.916 4.019 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 299878059 IGWNOBKFHKVVRU-LZYPDUGYSA-N 490.575 4.441 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 299881248 NQMBTLBWQQMNOX-OLPOELDFSA-N 471.550 4.499 0 1 JIAF COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1N1CCCCC1 472202239 BGLAMEXMBJAJBI-UHFFFAOYSA-N 458.458 4.203 0 1 JIAF NS(=O)(=O)c1ccc(CCc2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1 586930012 LHXHBQFMQHXPPQ-UHFFFAOYSA-N 488.491 4.267 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(Br)ccnc2[nH]1 586936349 LYKMSWJGPCPXIZ-AWEZNQCLSA-N 469.430 4.110 0 1 JIAF CCOC(=O)c1ccc2nc([C@H]3CCC(=O)N(CCOC)[C@@H]3c3ccccc3Cl)[nH]c2c1 587063429 VBVPUPKWBUVGDJ-HTAPYJJXSA-N 455.942 4.487 0 1 JIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3nc(Br)c[nH]c-3n2)c1C 587165847 MEYBUAHYEQZUSD-UHFFFAOYSA-N 472.318 4.402 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(Br)c(Br)cc2[nH]1 587231859 ROBZIXMBCSUOFF-GHMZBOCLSA-N 459.182 4.124 0 1 JIAF COC(=O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(F)ccc2O1 587336345 QAVHOUDWFYVYDT-WIOPSUGQSA-N 450.393 4.374 0 1 JIAF C[C@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344875 OBRZAGDHJZJCCK-IXCJQBJRSA-N 491.515 4.043 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346025 QXTUBOZTHZFHQJ-ZPBOBRSPSA-N 499.535 4.449 0 1 JIAF Cc1oc2nc(Br)nn2c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587681853 LMVIFYKSUUAMLY-HYORBCNSSA-N 458.129 4.093 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(=O)NC3CC3)c3ccccc23)N1 587759106 SHJYMEABULHLMI-JCQPUDPBSA-N 456.359 4.445 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587766413 GSHHJICWQRUIHV-MTJJIEKYSA-N 475.402 4.403 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C2CC2)([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587772340 ZZNCNTPOROVLBV-NHLCRCCNSA-N 469.395 4.364 0 1 JIAF COc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)cc1 653796626 NIFRDWCYDWVDBP-UHFFFAOYSA-N 499.523 4.437 0 1 JIAF COc1cccc(C(=O)[C@]2(c3cccc(OC)c3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1 962625138 AXOVQCATUGSFDZ-KYJUHHDHSA-N 496.563 4.477 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccccc2SC)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962637193 QWQGCFLJWDIDDX-XMSQKQJNSA-N 483.508 4.493 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1c(Cl)cnn1CCF)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637704 XYALZKYNJVXLBE-ROUUACIJSA-N 465.909 4.044 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1ccccc1)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 963136452 FQPNPFOCKWBOIQ-DJSWLTHYSA-N 498.601 4.380 0 1 JIAF Cc1ccnc(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl 1772584725 JDDSAFSVBYQZKA-UHFFFAOYSA-N 492.432 4.278 0 1 JIAF COc1ccc(-n2nc(C)c3c2OS(=O)(=O)C[C@@H]3c2ccc(Br)c(C)c2)cc1 1857548232 VZILGJBFVNRFNQ-QGZVFWFLSA-N 463.353 4.114 0 1 JIAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCC(C)CC4)cc3)c(F)c2)C(=O)O1 1857570282 FCWSIJLIFKCHMK-CRAXIPPQSA-N 479.552 4.226 0 1 JIAF COc1ccc2c(=O)c(OCCCCCN3CCN(C)CC3)c(-c3ccc(OC)c(OC)c3)oc2c1 1857765964 VJMOHGOBJSOJIV-UHFFFAOYSA-N 496.604 4.282 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@H](CC(=O)NCC2CCCCC2)C1 61923489 SELHRXQWZAQWND-QFIPXVFZSA-N 471.617 4.403 0 3 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(F)cc1 791227 WXECUGSJDYMRGM-UIOOFZCWSA-N 496.623 4.302 0 1 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080911 NLWXUUIDWUPWJR-GGAORHGYSA-N 460.981 4.095 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4296768 LTWRAMMDOXPQIE-SGAADRECSA-N 460.933 4.389 0 1 JIAF O=C(Cc1cccs1)N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1 25189739 VNWHXLFFWJZOTJ-PGRDOPGGSA-N 479.989 4.353 0 1 JIAF biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1)c1ccc2ccccc2n1 26167387 QAXMGKRIAPSLNZ-SVEHJYQDSA-N 495.604 4.496 0 1 JIAF CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccccc4C(F)(F)F)s3)C2)C1 28462906 MFRUFOHSOXJFRJ-SJORKVTESA-N 494.583 4.336 0 1 JIAF Cc1c(CNC[C@H](O)c2ccccc2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12 28822494 ICXWYBQVSJDEDL-NRFANRHFSA-N 496.032 4.315 0 1 JIAF Cc1ccc(S(=O)(=O)N(C)CCN(C)c2nc(-c3cccs3)nc3ccccc23)cc1 36381535 AXKCOKXOXOCXPF-UHFFFAOYSA-N 452.605 4.424 0 1 JIAF CCOC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC 45367434 GRZWSROLFGURHJ-UHFFFAOYSA-N 460.918 4.016 0 1 JIAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1OC 82144111 OBTFUQYPOZQOAC-ROUUACIJSA-N 470.614 4.380 0 1 JIAF CN(CCCc1ccccc1)Cc1cn([C@H]2CCCC[C@@H]2OC(=O)COc2ccccc2)nn1 82156587 CMSMBSZHUSKCID-UIOOFZCWSA-N 462.594 4.449 0 1 JIAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)no1)C(=O)O 84712393 DYAIFGGFWWVPQE-IBGZPJMESA-N 456.886 4.478 0 1 JIAF CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1 85489387 SPCSEMLFKVZFJN-HZBQCZBISA-N 490.725 4.055 0 1 JIAF biogenic,in-vitro CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@H](C)CO2 95691295 HECXZILGRZYZSJ-LZJOCLMNSA-N 487.563 4.184 0 1 JIAF Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@H]32)cc1 95877531 SVEHPJNZXCVJRH-BYXVTNLJSA-N 466.578 4.364 0 1 JIAF COc1ccc(NC(=O)c2ccc([S@](C)(=N)=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 103068050 SOKUZAJPWRWGSE-WJOKGBTCSA-N 458.927 4.284 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cccnc2SC)C1 104554248 ACHCJBZQMFJWRA-HLMGQEERSA-N 473.683 4.390 0 1 JIAF NC(=O)[C@H]1CCN(c2nc(N3CCC(CNC4CCC4)CC3)c3c(-c4ccccc4)csc3n2)C1 146345914 HCBURNGQXCLMEI-FQEVSTJZSA-N 490.677 4.028 0 1 JIAF CCCc1cc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)on1 148770441 VGPKXDDDJZDRDW-NWCUSBOBSA-N 494.632 4.297 0 1 JIAF NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 149470996 ISNPAGGMEVRVGU-UHFFFAOYSA-N 484.521 4.004 0 1 JIAF Cc1ccc(-n2nc(C3CCN([C@@H]4CC[C@H](C)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 204745146 AKDGYVDSQQZQCK-GHTZIAJQSA-N 484.608 4.239 0 1 JIAF CC(C)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1 215855343 TYQFYVYCKZCRQG-UHFFFAOYSA-N 456.550 4.112 0 1 JIAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3nc4ccccc4[nH]3)[nH]c12 222676385 HWDKFMAJDWQCKX-UHFFFAOYSA-N 477.532 4.217 0 1 JIAF C/C=C(/C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)[C@@H]1OC(C)=O 255195871 AOLXWOJZYPAABO-KTFFIBKXSA-N 492.653 4.405 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(C(C)C)cc1 299878862 JWIBZNDVVFULHB-HOPUJNKOSA-N 451.611 4.491 0 1 JIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(Br)c(F)cc3[nH]2)c1 586951735 XGUWJGOITSHIOW-UHFFFAOYSA-N 489.164 4.335 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(Cn3nc(C)c(Br)c3C)nc2c1 586978720 DGYYMAOIISDZOF-UHFFFAOYSA-N 456.138 4.126 0 1 JIAF COc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1C[S@@](=O)CC(=O)O 586994510 VUVFBZNCDMAFFA-UUWRZZSWSA-N 473.506 4.161 0 1 JIAF O=C(O)c1cc(Br)cc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12 587160479 CMBYQYLNFFRBLS-UHFFFAOYSA-N 450.655 4.123 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C/C(=O)Nc5ccccc5)[nH]c4c3)cc2)CC1 587243153 BWIGGGHUWTZTQC-BUHFOSPRSA-N 494.599 4.215 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccccc1)[C@H]1C(=O)Oc4c(O)cccc4C1=O)[C@@H](C2)C3=O 587452988 MULGOZSKMXUICQ-NHFAPWJJSA-N 484.504 4.499 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC)CC(=O)c1ccc2c(c1O3)CCCC2 587518296 FFDHLRLNCQAWQV-AEXNFTFGSA-N 455.551 4.090 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cc(OC)cc(OC)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587583131 QLWGNVPNZYCLEU-YGZVCBRSSA-N 487.508 4.259 0 1 JIAF CS(=O)(=O)C[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606055 GDBWVAWJQFAHRA-DENIHFKCSA-N 489.343 4.056 0 1 JIAF Cn1cc(-c2cc(C(F)(F)F)nc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)cn1 587657923 DSTMTLOWKQPPCR-UHFFFAOYSA-N 466.398 4.401 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc4c(c3)CCO4)c(=O)c3ccccc23)cc1OCC 587668382 AVHDBHGBWBVILN-UHFFFAOYSA-N 456.498 4.484 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCOCC2)(c2ccc(Br)cc2)N1 587676404 DENYHESNHZJHET-SPLOXXLWSA-N 498.234 4.461 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760522 KRINEQJPMJOIEM-LIEFOEBCSA-N 485.394 4.138 0 1 JIAF COC(=O)c1ccc(=O)n(C[C@]2(c3ccc(Cl)cc3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962638190 VAIVQOUYATYAAM-CRYYWNKWSA-N 496.991 4.126 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@](c1cc(F)cc(F)c1)(c1ccccc1CN1CCC1)NCC2 962928974 VECYRYMRLPLGBB-NDEPHWFRSA-N 461.556 4.310 0 1 JIAF COC(=O)[C@H]1C[C@]2(CCN1Cc1ccccc1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962958364 PVQOSIBHELNPLO-BVAGGSTKSA-N 488.550 4.390 0 1 JIAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1Cn1cc(Cl)cn1 962967548 BKCZPDJEEVGBAS-JXFKEZNVSA-N 468.287 4.213 0 1 JIAF COc1ncccc1[C@]1(c2ccccn2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199114 WBKOMOQGZARLBU-UTKZUKDTSA-N 463.843 4.048 0 1 JIAF CN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1 1772592436 RMQKNEPCBHBIEW-UHFFFAOYSA-N 466.847 4.131 0 1 JIAF c1ccc(CN2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1772656061 UGAQHSLUTOWRKV-UHFFFAOYSA-N 466.633 4.451 0 1 JIAF CC(C)=C[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C 2356815484 CSBGSCXWJWUFEY-IFOPJLBOSA-N 492.741 4.442 0 1 JIAF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@@H]([C@@H](CC(=O)CCc2cc(OC)c(O)cc2CNC)OC(C)=O)C1 2356866404 WPAUHKFCMBFSEO-QSEFLHEVSA-N 484.637 4.397 0 1 JIAF COc1cc([C@@H](CCN2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC 13661200 NDXYJOLKUBRFEL-GOSISDBHSA-N 483.561 4.454 0 3 JIAF O=C(O)Cn1c(=O)c2cc(Cl)ccc2n(Cc2ccc(Br)cc2F)c1=S 13649863 CQDVSZIYEISEIZ-UHFFFAOYSA-N 457.708 4.220 0 1 JIAF C[C@H](CN1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1F 22931001 HXRYYKGJFXZVSL-TZIWHRDSSA-N 464.564 4.190 0 1 JIAF O=C1NCCN1CCCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26667167 VAEVQHTXJSLDAA-UPVQGACJSA-N 456.993 4.089 0 1 JIAF Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCF)CC2)n1 28865955 PLZOWXHKTJJSQR-UHFFFAOYSA-N 490.008 4.291 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c3ccccc23)CC1 35242532 OFYIKZOBJLDBHO-UHFFFAOYSA-N 497.592 4.301 0 1 JIAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc4c(c3)OCO4)c3ccccc32)CC1 36089498 ARBMCJMFENZVMO-UHFFFAOYSA-N 489.963 4.191 0 1 JIAF COc1ccc(NC(=O)COC(=O)/C=C/c2cc(OC)c(OCc3ccccc3)c(OC)c2)cc1 58590516 LLZQZYOHFWXUSO-NTEUORMPSA-N 477.513 4.487 0 1 JIAF CN(C)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82084729 MSTQUWGFQHAJBS-NRFANRHFSA-N 484.647 4.023 0 1 JIAF CCCc1nc2c(NCc3ccc(F)cc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82185995 DOXNOBIYBSDHEF-UHFFFAOYSA-N 453.440 4.416 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82209842 HQVUAWMCANRYOB-XMMPIXPASA-N 486.547 4.223 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2 95699879 KBAXATUKCMCJRY-NOMHHCBYSA-N 489.616 4.109 0 1 JIAF CCCC(=O)N1CCC2(CC1)CN(C(=O)C1CCCCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95864757 XIXCFMBAOFYKRQ-QHCPKHFHSA-N 481.637 4.293 0 1 JIAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@H]34)cc2)c1 95875797 UCYIGQFVGGCNHQ-MZKUHISZSA-N 498.670 4.037 0 1 JIAF CC(C)(c1cc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2Cl)ccn1)C(F)(F)F 96272373 ZVNMRMIIUKAYGM-JTQLQIEISA-N 461.897 4.180 0 1 JIAF CC(=O)N1[C@H]2CC[C@H]1CC(CN1CCC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC1)C2 101157264 UUIZLNSNFOSYKR-SFTDATJTSA-N 470.511 4.220 0 1 JIAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)[nH]3)cc2F)CC1 103226291 XAZIALPLCJGWQO-DEOSSOPVSA-N 478.616 4.466 0 1 JIAF COCC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2c(F)cccc2F)c1 114343833 FFJNCCISXWZBSC-NRFANRHFSA-N 491.498 4.449 0 1 JIAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCSCC5)c4n3)nn2)CC1 117687352 HDNDLSPZWCOHIC-UHFFFAOYSA-N 489.653 4.112 0 1 JIAF CCc1nn(Cc2cccc(OC3CCNCC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 117881427 APZMSBZXHGTGIE-UHFFFAOYSA-N 495.587 4.073 0 1 JIAF Clc1ccc(Nc2nc(NCc3nc4ccccc4[nH]3)nc(N3CCOCC3)n2)c(Cl)c1 142789661 PFJXETPWVKVWSZ-UHFFFAOYSA-N 471.352 4.247 0 1 JIAF in-vitro CCN(CC)C(=O)c1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1 143531814 JGMILTWDZMXZOP-JOCHJYFZSA-N 462.550 4.351 0 1 JIAF CCOCCNc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)n1 169350851 OWYSQUHSGPQRKT-UHFFFAOYSA-N 497.502 4.353 0 1 JIAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F 169707254 OBVIVIWWUQGMAT-QAPCUYQASA-N 472.467 4.081 0 1 JIAF O=C(N[C@H](CCO)C1CC1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1 169710657 SAFAGUBSXQVYKR-CTNGQTDRSA-N 451.548 4.288 0 1 JIAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3Cc3c(O)n(Cc4cccnc4)c(=O)n32)cc1 169728874 WVTFPRKGESWMQD-VWLOTQADSA-N 452.514 4.221 0 1 JIAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)c1 204931870 DSLFANYCHLWMNL-SANMLTNESA-N 470.997 4.384 0 1 JIAF O=C(NCC(F)(F)F)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207121368 LXUWPPRSJQCBFZ-SECBINFHSA-N 479.509 4.121 0 1 JIAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255247241 NNYKOYIGBZQYAI-CQOHEMLKSA-N 492.741 4.276 0 1 JIAF O=S(=O)(Nc1ccsc1-c1nc2ccnc(Br)c2[nH]1)c1ccc(F)cc1 587170104 IOLBWUQVBXWIMM-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344774 NOXHGCLDOKOHMG-ORPQDFNRSA-N 485.508 4.059 0 1 JIAF O=C(O)[C@H](c1ccc(F)cc1)N1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587568057 CNEZMNKDOXYIOA-YADHBBJMSA-N 463.461 4.153 0 1 JIAF O=C1CCN(c2nc(Cl)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)s2)CC1 587613061 NESZUWOBFBSRHH-APWZRJJASA-N 456.907 4.374 0 1 JIAF COC(=O)c1c(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)sc2c1CCC2 587616715 FYSQRMVDZWEBCP-HFZDXXHNSA-N 493.537 4.478 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)ccc2OCC(=O)O)N1 587682087 TVVSGWKQBMGTBA-YYSFKGJASA-N 473.136 4.438 0 1 JIAF Cc1ccc2c(c1Br)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587682992 MVMPTGCVTKFSAH-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCCCO)([C@H](C)NC(=O)OC(C)(C)C)N1 587747241 KXOVURIJBAXPBJ-RXSFTSLZSA-N 459.400 4.394 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587802367 LVFZBVHSNPIRQX-JCQPUDPBSA-N 473.342 4.370 0 1 JIAF O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)n1nc2cc1Oc1ccc(F)cc1-2 587876989 YTVDOWHMMDAAOQ-ZDUSSCGKSA-N 461.902 4.189 0 1 JIAF COC(=O)c1ccc(-n2c(O)cc(-c3ccccc3Br)c2O)c(O[C@H]2CCOC2)c1 587924599 FGQNYMNQJIMYAU-AWEZNQCLSA-N 474.307 4.272 0 1 JIAF COCCNc1nc(N2CCC(CN(C)[C@H]3CCN(C)C3)CC2)c2c(-c3ccccc3)csc2n1 653754905 JSHOFIHAJOXVRN-QFIPXVFZSA-N 494.709 4.269 0 1 JIAF COc1ccc(OC)c([C@]2(c3ccc(C)nc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962711740 SUWSVCHWRCMLFI-XUZZJYLKSA-N 490.453 4.456 0 1 JIAF COC(=O)N1CCN(C(=O)c2cccc(-c3ccco3)c2)C[C@@H]1C(=O)Nc1ccc(Cl)cc1 1772576741 QHIDYZFVKFMLKG-HXUWFJFHSA-N 467.909 4.132 0 1 JIAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc3ccccc3c2)C[C@@H]1c1cccs1 1772614934 FDPYNIKVZYREFM-JOCHJYFZSA-N 454.617 4.116 0 1 JIAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(Cl)c3)nn21 1772628760 AJIGCFDMKCYJQX-KRWDZBQOSA-N 456.333 4.485 0 1 JIAF O=S(=O)(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@]1(CO)CCC2(CCNCC2)C1 1857632874 SNLARVADXJYFIN-JOCHJYFZSA-N 485.524 4.436 0 1 JIAF O=S(=O)(O)[C@H](CC=C[C@H](O)c1ccc(O)cc1)CCc1ccc(O[C@H](CO)c2ccccc2)cc1 2356827593 INGOYNLKYFIMMZ-KWXIBIRDSA-N 498.597 4.374 0 1 JIAF O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCC[C@H](CCCO)C1 12074461 KFXNVKGDCISRGP-XMMPIXPASA-N 450.623 4.397 0 3 JIAF CC(C)(N[C@@H](Cc1ccccc1)C(=O)NCCCc1ccccc1)C(=O)NCc1ccccc1 205715318 DILWAZVBOMXDJN-SANMLTNESA-N 457.618 4.031 0 3 JIAF O=C(NCc1ccccc1Br)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 768525 RIJPDCRNHKWTIK-CTNGQTDRSA-N 483.362 4.158 0 1 JIAF O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O)N1CCCC1 8597875 YHHDTMHQUREQEC-UHFFFAOYSA-N 464.518 4.055 0 1 JIAF O=C(O)C[C@H](NS(=O)(=O)c1cccc(-c2cccc(Nc3ncc[nH]3)c2)c1)c1ccccc1 13436763 ZYHLKGSZXSXNIB-QFIPXVFZSA-N 462.531 4.315 0 1 JIAF CN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1 13609644 NUNVFFCNHYEXAC-VWLOTQADSA-N 491.538 4.281 0 1 JIAF COc1ccc(C(=O)Nc2ccccc2NC(=O)NCC2CCN(c3ccncc3)CC2)cc1 26176417 WCTNXYFGWOEMDP-UHFFFAOYSA-N 459.550 4.381 0 1 JIAF O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1C(F)(F)F 26657076 MBMUCEJKWNLHIK-CQSZACIVSA-N 455.241 4.039 0 1 JIAF CC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27210803 JZYSWCKMVIRKIH-FJMAMCDMSA-N 468.562 4.092 0 1 JIAF CN1CC[C@H](N(C)C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)C1 28393982 XNCXMOJZOJYPBA-RBUKOAKNSA-N 494.583 4.336 0 1 JIAF C[C@@]1(C[C@@](O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21 28824206 GCRLBLALCUKJDG-BJKOFHAPSA-N 472.511 4.162 0 1 JIAF CN(C)C1CCN(C(=O)OC[C@@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 28880303 OMLZOUCHAGNANH-NRFANRHFSA-N 492.041 4.013 0 1 JIAF CCNCc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 29047375 VHILIUBJTSCULR-SANMLTNESA-N 464.516 4.300 0 1 JIAF O=C1c2sccc2N(Cc2ccccc2Br)S(=O)(=O)N1Cc1ccccc1 29124269 GBDVKMKYTRZANA-UHFFFAOYSA-N 463.378 4.418 0 1 JIAF O=C(NCCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1 29132737 KMWQLGXLIWYWKL-UHFFFAOYSA-N 472.010 4.085 0 1 JIAF CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccsc1 34804106 MTTGKUZGRFVEOS-INIZCTEOSA-N 453.452 4.294 0 1 JIAF Cc1c(C(=O)N2CCC[C@H](C)C2)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12 34860708 ZFODSCHLNHTARI-INIZCTEOSA-N 453.587 4.338 0 1 JIAF CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1 45258007 PAAMUZRSULOIPW-UHFFFAOYSA-N 488.949 4.310 0 1 JIAF C[S@](=O)c1cc(C(N)=O)cc2nc(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c12 49033528 WNZXJHRSBPXOHH-KMTCROTHSA-N 489.041 4.079 0 1 JIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 73162719 YHTPARKKKMQWNN-RUZDIDTESA-N 498.545 4.481 0 1 JIAF CCc1cnc(-c2cnc(NC[C@H]3CCCO3)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82166956 CDKOVUZKIGYLPH-OAHLLOKOSA-N 456.568 4.446 0 1 JIAF Cn1cnc(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 84616259 OALTUMUBOKHWKZ-SANMLTNESA-N 484.556 4.095 0 1 JIAF COc1cc(/C=C/C(=O)OCc2cccc(OCc3c(-c4ccccc4)no[n+]3[O-])c2)ccc1O 84732827 SOYRHLLSBUJLON-ACCUITESSA-N 474.469 4.025 0 1 JIAF N[C@H]1CCc2ccc(CNS(=O)(=O)CCCF)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 88260601 CINNACCGNBWZDC-NQIIRXRSSA-N 459.414 4.372 0 1 JIAF CS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3ccc2n1Cc1ccccc1Cl 95603151 XEYLPHCCIHSNHI-UHFFFAOYSA-N 495.944 4.134 0 1 JIAF CO[C@@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 95616239 UHCVHJHATKRASV-IZZNHLLZSA-N 460.461 4.088 0 1 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)[C@@H]1C5 100989945 VFSKBAPCGVOKRI-PCWWUVHHSA-N 491.385 4.136 0 1 JIAF O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 101630771 XNLAWYQJBFUDDR-GOSISDBHSA-N 485.428 4.346 0 1 JIAF NC(CO)(CO)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 103238282 MAPJTRZVTHNOEE-UHFFFAOYSA-N 483.490 4.480 0 1 JIAF Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC2(CC1)COc1ccccc12 113901920 XWGHZCZDXDHBNV-UHFFFAOYSA-N 498.583 4.104 0 1 JIAF COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3nc(CN(C)C)c[nH]3)c3nccnc23)c1F 115294394 NHFUZDUMLZYQTF-UHFFFAOYSA-N 484.919 4.144 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc4ncccc4n3)nc(C)n2)cc1OC 142960993 IRICUTKXHSBEGO-UHFFFAOYSA-N 481.560 4.011 0 1 JIAF Cc1noc(-c2ccccc2)c1CN1CCC[C@@H](NC(=O)N2CCc3[nH]nc(-c4ccncc4)c3C2)C1 145984618 CWMLLUPCZSNYJD-JOCHJYFZSA-N 497.603 4.167 0 1 JIAF CN(C)Cc1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1 146459404 OSLPNMWKMRZLSV-UHFFFAOYSA-N 487.528 4.069 0 1 JIAF CNCCn1cc(-c2cnc3ccc(N(CC4CC4)c4cc(OC)cc(OC)c4)cc3n2)cn1 204145971 XOFNBYYGGHNBLH-UHFFFAOYSA-N 458.566 4.278 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(O)c(OC)c1 299887372 YSYWNUWVTFQUCU-DTRIBWQTSA-N 469.534 4.340 0 1 JIAF N[C@H](c1ccsc1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587024522 BRKDEKXBDBATDG-QGZVFWFLSA-N 452.483 4.492 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cc(Br)ncc2[nH]1)c1cc(F)ccc1F 587140036 FXEBVTZZECUZAJ-UHFFFAOYSA-N 465.279 4.466 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(I)ccc3F)[nH]c2c1 587182345 IDETZVUCMCHEEN-UHFFFAOYSA-N 473.311 4.004 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587772235 YZXGFTCMMKGXIH-XUHFEKCNSA-N 485.394 4.138 0 1 JIAF O=S(=O)(Cc1ccccc1)Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F 653854440 KXZXQWZNHDHQET-UHFFFAOYSA-N 493.499 4.330 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1c3ccnc-3[nH]c(I)c1F)N(C)[C@@H](C)C2 962631215 JKZFZHIERPIRAV-XTZNXHDOSA-N 481.309 4.241 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1C[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962890065 BHGDQNORKHJBAC-CUNXSJBXSA-N 466.553 4.145 0 1 JIAF COc1cccc([C@]2(c3cccc(CN4CCSCC4)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962903243 MGWXKNMBPUAJSG-LSYYVWMOSA-N 492.616 4.274 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cccn1CC(=O)c1ccccc1 963144743 MDPDSCNIJFPCIM-UYAOXDASSA-N 467.547 4.163 0 1 JIAF CCOC(=O)C1(C)CC2(C1)c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963928064 IEBAUJNFKSINFD-UHFFFAOYSA-N 469.973 4.387 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccs2)NC(=O)C2CCCCC2)cc1 1857563288 GYBDLLAQLZPUFH-NRFANRHFSA-N 491.679 4.071 0 1 JIAF Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc([S@](=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl 1857589396 JFKFLLFFZVZRFM-FCJAZMSBSA-N 467.374 4.477 0 1 JIAF O=C(CSc1nnc(Cn2c(O)nc3ccccc32)n1CCCc1ccccc1)NC1CCCC1 1857611442 CVNVLSNQAADMIW-UHFFFAOYSA-N 490.633 4.165 0 1 JIAF COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3noc(C)c3C)cc2)n1 1857753206 PEFQLFPPRNGLJD-UHFFFAOYSA-N 469.498 4.441 0 1 JIAF CC1=C[C@@H]2[C@H](C(C)C)C=C[C@H](C)[C@H]2C[C@@H](OC(=O)C=Cc2cn(C)cn2)[C@@]2(C)C=C[C@@]1(O)O2 2356784959 QUVLKVWPCGMARN-ZQGBOJABSA-N 452.595 4.439 0 1 JIAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)c1ccccc1CCc1ccccc1 61928912 XUQSKUXBJGLNCP-AREMUKBSSA-N 497.016 4.235 0 3 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4214090 GOCRMADXWQBBSS-QTPAZIJBSA-N 462.587 4.146 0 1 JIAF Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NCC(=O)O)c1C 13782442 XYATVKNPIGPVIA-UHFFFAOYSA-N 457.552 4.454 0 1 JIAF N[C@@H](CC(=O)N1CCn2cc(C(F)(F)F)nc2[C@@H]1c1ccc(F)cc1)Cc1ccc(F)c(F)c1 14958999 WETXVMAIYXHWTN-IERDGZPVSA-N 482.428 4.211 0 1 JIAF Cc1ccc([C@H](c2ccccc2)N2CCN(C(=O)[C@@H]3CC(=O)N(C4CCCCC4)C3)CC2)cc1 14959426 HHLSFUCGVNZAES-NAKRPHOHSA-N 459.634 4.410 0 1 JIAF COC(=O)/N=c1\[nH]c2ccc(Oc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3)cc2[nH]1 14965512 GUDLICATRRESCW-UHFFFAOYSA-N 461.434 4.298 0 1 JIAF CN1CCN(NC(=O)C2=NN(c3ccc(Cl)cc3Cl)[C@@H](c3ccc(Cl)cc3)C2)CC1 28866837 OEQUQFVGVLXFAS-HXUWFJFHSA-N 466.800 4.233 0 1 JIAF CCCOc1nc2cc(C)ccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29551652 CVJJMUKWKGZPQT-UHFFFAOYSA-N 452.518 4.230 0 1 JIAF CCN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1 36161591 UPGZWVFVVBAJGA-UHFFFAOYSA-N 494.542 4.203 0 1 JIAF C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1CC1)C(=O)CCl 38599465 YCWDCICZLKVZPD-JHBQTUHQSA-N 478.988 4.103 0 1 JIAF Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3cc(F)ccc3F)c21 43072295 IBXUWDQYQXOMGX-UHFFFAOYSA-N 469.879 4.292 0 1 JIAF CN1CC[C@](O)(c2ccc(Br)cc2)[C@H]([C@H](O)c2ccc(Br)cc2)C1 45169008 HENYQHJWPIDBGJ-OTWHNJEPSA-N 455.190 4.085 0 1 JIAF CC(C)(C)CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2 49054361 AGMOCPFJNJCUEI-UHFFFAOYSA-N 465.579 4.008 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)O)[C@@H]3[C@H](O)C[C@@H]2C1 70454787 JHGQJZQUDSQYBO-NNWKKCEJSA-N 450.616 4.020 0 1 JIAF biogenic,in-vitro C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCC(C)(C)N(C)C 82070889 HLQNCEDATHSJMP-LLVKDONJSA-N 495.420 4.381 0 1 JIAF CN(CCCNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC(C)(C)O2)c1ccccc1 82174399 BCHFTYQBPUXZBX-RUZDIDTESA-N 492.664 4.147 0 1 JIAF O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H](c1ccccc1)CN2 82208844 TUWUKGMBEUOSFN-XMMPIXPASA-N 464.525 4.432 0 1 JIAF COc1cc(-c2ccc(C3=NN=C4c5ccc(C(=O)NC6CCC(O)CC6)cc5C[C@@H]34)cc2)ccc1O 87612881 PXFKLPZZJDHAHS-RVMZIBIISA-N 495.579 4.480 0 1 JIAF CCN[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 88261170 GNJHQCWYJKQCIT-DQEYMECFSA-N 477.070 4.299 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95679463 SHLMCYSCOREIGE-UYXZNNOOSA-N 497.611 4.180 0 1 JIAF COc1cc(OC)c(F)c(-c2ccc(C(=O)NC3=NC(CN(C)C)=CC3)c3ncccc23)c1F 96173432 DCIXBTGWAJIPBQ-UHFFFAOYSA-N 466.488 4.175 0 1 JIAF COCCOc1ncccc1[C@H]1c2c(C(C)C)n[nH]c2C(=O)N1c1ccc(-c2nc(C)no2)cc1 96177288 BGUYTVKMPNZEKQ-QFIPXVFZSA-N 474.521 4.062 0 1 JIAF CN(C)Cc1ccc([C@H]2Nc3cccc4c(=O)[nH]nc(c34)[C@@H]2c2ccc(CN(C)C)cc2)cc1 118617056 UMCZUCYEMNNRPS-AOYPEHQESA-N 453.590 4.345 0 1 JIAF COc1ccc(-c2cc3ccc(OC)cc3c(=O)n2-c2ccc(OCCN3CCN(C)CC3)cc2)cc1 169348155 JPOPQOKLOIYOAM-UHFFFAOYSA-N 499.611 4.301 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@]45CCCN(C)C5)cc2OCC3)n(C(C)C)n1 204420229 BEPHFNMMVHDLQJ-SANMLTNESA-N 461.614 4.155 0 1 JIAF C[C@]1(C(=O)N(CCCC(=O)O)c2cc(Cl)ccn2)CCN1C(=O)c1csc2ccccc12 205003471 XHPNNHBGPGIPAG-HSZRJFAPSA-N 471.966 4.452 0 1 JIAF O=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1 205535149 PKRBWCIPMXHYAO-UHFFFAOYSA-N 476.520 4.341 0 1 JIAF COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1 206629681 GKLBWXFAKAOGRL-AWEZNQCLSA-N 479.972 4.060 0 1 JIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N)n1 220520068 DEFBACDLTQLHSG-UHFFFAOYSA-N 457.456 4.142 0 1 JIAF CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21 299861862 MAUGMWIORXNTIA-VWLOTQADSA-N 497.595 4.057 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cccc3ccccc23)C1 299875278 CSIYJQGWXFBKLK-JHMXWDHMSA-N 461.949 4.322 0 1 JIAF COc1cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143322 BNRXPQCEAOWLSU-UHFFFAOYSA-N 460.509 4.495 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2c(Cl)ncnc2[nH]1)OCc1ccccc1 587203161 IXAAKAKLTMEFTR-KRWDZBQOSA-N 465.897 4.107 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc4c(cc32)OC(F)(F)O4)[C@@H]1c1ccc(F)cc1 587328755 CLCOKSXQSWYXTM-KNQAVFIVSA-N 455.344 4.059 0 1 JIAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587334355 ULDKTFIBLXVPCH-SQJMNOBHSA-N 494.862 4.160 0 1 JIAF O=C(O)COc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540174 LPKKVMRZWFAVBO-SIKLNZKXSA-N 471.259 4.321 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCOCc5ccccc5)[nH]c4c3)cc2)CC1 587566475 OBBQHCRAKLKPIX-UHFFFAOYSA-N 483.616 4.322 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(-c2ccccc2)nn2cc[nH]c(=O)c12 587588578 TXIGQPITKSEEEG-NLFFAJNJSA-N 451.438 4.098 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](NC(=O)C(F)(F)F)c3ccccc32)N1 587709850 OHNNTEKBFQPQJB-RVSFGVKLSA-N 457.265 4.489 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587767951 ZGTQNIJDIRNCPR-VERVWZFWSA-N 474.330 4.169 0 1 JIAF COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587772367 HKGFVIYCLTYKLW-IQMFZBJNSA-N 463.391 4.227 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1ccccc1C1=C2C(C)(C)C(=O)N1 587793244 MYSXMHAOILNPTN-BSNNYGBQSA-N 455.327 4.081 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc3ccccc3c2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962622534 CBRMISPAJZIPDD-XDBZFTIUSA-N 461.558 4.499 0 1 JIAF C[C@]1(c2ccc(F)c(I)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962760087 CXBQWNNQHIWAKQ-DOTOQJQBSA-N 463.212 4.340 0 1 JIAF Cc1cc2c(cc1O)[C@](C[C@H]1CCC[C@@H](C(=O)O)C1)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963506031 DQAQETKPPQDLOT-RNXPWJKRSA-N 457.954 4.478 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CCCN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)c1 1772598427 GSWHSCSDJCTXBW-IERDGZPVSA-N 462.941 4.111 0 1 JIAF CN1CCN(c2cccc(N/C=C3\C(=O)Nc4ccc(NC(=O)c5c(F)cccc5F)cc43)c2)CC1 1772607439 KKCYGMGCTKMRJC-PGMHBOJBSA-N 489.526 4.374 0 1 JIAF COC=C(C(=O)OC)C(=CC=Cc1ccc2c(c1)OC(C)(C)[C@@H](OCC=C(C)C)CO2)CO 2356285462 NONWIHHDNSSAAO-DEOSSOPVSA-N 458.551 4.223 0 1 JIAF C[C@@H](C=C[C@@H](C)[C@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356611306 RTNGIMICQRLLNS-DIGLMEQCSA-N 462.671 4.497 0 1 JIAF C[C@@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356858590 TVNLAWCTCXPKQY-RBXXGBKISA-N 489.697 4.469 0 1 JIAF COc1ccc([C@H]2C=CCN(S(=O)(=O)c3cccs3)CC(=O)N2Cc2ccc(F)cc2)cc1 18100580 KAFIMGLGFFBSPK-JOCHJYFZSA-N 486.590 4.226 0 3 JIAF C[C@]1(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)C=CCN1C(=O)c1ccccc1 33913741 DEGVQWJPOBKJJE-OAQYLSRUSA-N 466.891 4.143 0 3 JIAF CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 2091111 NJNHMQHWMOVCTF-PIKOESSRSA-N 457.548 4.415 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4080874 DJKFPTVNMSQCOL-MHXAIHSWSA-N 459.949 4.057 0 1 JIAF COC(=O)Cc1c([C@H]2[C@H](CC(=O)OC)c3ccccc3N2C(=O)C(F)(F)F)[nH]c2ccccc12 5848155 QDYXNOGDYCOUPU-OPAMFIHVSA-N 474.435 4.180 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCN(c3cc(Cl)ccc3C)CC1)[C@H]1CCCCN1C2=O 9778918 JLBUEXUXCMBAHK-PXDATVDWSA-N 498.023 4.106 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@@H]1[C@H](C(C)=O)[C@H](C(C)=O)[C@@H]1c1c(OC)ccc2ccc(=O)oc12 13378360 WZTQDHIHDRTWFQ-CEWHCAETSA-N 488.492 4.208 0 1 JIAF endogenous,in-man COc1ccccc1N1CCN(CCCSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)CC1 13761021 WJTNHPWGWQAUPE-UHFFFAOYSA-N 470.664 4.176 0 1 JIAF COc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(OC)c3)C2=O)cc1 15953681 JAAKTFVBDMNVRA-LEAFIULHSA-N 481.552 4.070 0 1 JIAF biogenic O=C(Nc1ccccc1)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1 29047902 MCWQKJKJVFCSKO-UHFFFAOYSA-N 457.167 4.477 0 1 JIAF CC1=CSCC(=O)N1[C@@H]1C[C@@H](OC(=O)c2ccc(C)cc2)[C@H](COC(=O)c2ccc(C)cc2)O1 29341190 QEYMDJSYELLUQJ-GPXNEJASSA-N 481.570 4.238 0 1 JIAF C[C@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1 34884618 TXWLNVBMNWSDCA-NRFANRHFSA-N 487.623 4.398 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)NC3CCCC3)cc12)C(=O)O 40956809 LDOSBGUASYKJNO-NRFANRHFSA-N 473.551 4.038 0 1 JIAF CCOc1ccc(Cc2cc([C@@H]3O[C@@H](OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45254318 QKEQDXYUUYYDDR-IONQDRQYSA-N 484.976 4.026 0 1 JIAF COc1ccc([C@H]2N=C(SC(C(C)=O)C(C)=O)N[C@H](c3ccc4c(c3)CCCC4)C2=O)cc1OC 49089104 LAVYESZAAOMDQS-DNQXCXABSA-N 494.613 4.173 0 1 JIAF CS(=O)(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1 49803232 DKBISPYIRVDTHL-YBEGLDIGSA-N 452.351 4.089 0 1 JIAF CCCCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82075370 VUGWPEROWIDGAX-IBGZPJMESA-N 455.580 4.067 0 1 JIAF COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(NC[C@H]3CCCO3)c2cc1OC 82125261 AAWQDEASIPWSFU-HXUWFJFHSA-N 477.609 4.181 0 1 JIAF CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)cc1 82197639 ZMZFJRJTYPCPSO-FTJBHMTQSA-N 490.600 4.270 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95687678 HVHQVBJDPAEICM-PXAQALGRSA-N 490.551 4.045 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95875058 VWCOJRBUHKJSJY-IARZGTGTSA-N 494.632 4.247 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H](CO)N3C)c1 95877738 CTPDWKZKPAASMX-ZSQFBXSQSA-N 482.577 4.064 0 1 JIAF Nc1ncnc2nc(-c3ccc(N4C[C@@H]5C[C@@H]4CO5)nc3)cc(-c3cccc(Br)c3)c12 100036662 RVKYRDAVSOIYPT-SJORKVTESA-N 475.350 4.076 0 1 JIAF COc1cc(C)nc(NC(=S)NC(=O)c2c(-c3ccc(Cl)cc3Cl)noc2C)n1 103184396 MANPQBXUJWNEJQ-UHFFFAOYSA-N 452.323 4.191 0 1 JIAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(CN(C)C)cc2)c1 114349192 SSJZAOVCTAZHIR-KRWDZBQOSA-N 468.561 4.216 0 1 JIAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4[C@@H]5COC[C@@H]45)c(OC)nn23)c(OC)c1 116669855 GBVRFIREAVHHRN-OALUTQOASA-N 499.633 4.344 0 1 JIAF O=C(CC1CCOCC1)N1CCC(Oc2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 166349062 XXUFKGLENNMPBR-UHFFFAOYSA-N 463.578 4.421 0 1 JIAF CCCOc1nc(Cl)nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1 169694374 IEIRZSBAYODXCR-GOEBONIOSA-N 482.976 4.097 0 1 JIAF COc1cc(C(F)(F)F)ccc1N1C(=O)[C@@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 220243629 IQGDMZMIADQDQK-LLVKDONJSA-N 499.492 4.417 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CCC[C@@H]2Oc2cccc(C(F)(F)F)c2)C3=O)cn1 221547700 BZTHPZLWOPECKG-JTSKRJEESA-N 486.494 4.065 0 1 JIAF Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@H](C(C)(C)C)C3)c12 299831299 JBNLRXGSIJBDMC-IBGZPJMESA-N 479.585 4.096 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)Cc2ccccc2OC)C1 299876938 GLVNJZJVINNNJE-FPMHMXSTSA-N 470.654 4.211 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(Br)ccnc3[nH]2)C[C@@H]2CCCC[C@@H]21 586960784 ONSFUUWKXJTUEB-JQFCIGGWSA-N 461.385 4.415 0 1 JIAF COC(=O)c1ccnc2nc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)[nH]c12 586983387 BPMZIFRGVNFRMO-UHFFFAOYSA-N 451.280 4.426 0 1 JIAF Clc1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2n1 587178801 LOELUPXFRXGXEV-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2[nH]1 587179834 AKDDIRODOJNRSZ-QMMMGPOBSA-N 498.268 4.296 0 1 JIAF Fc1cc(Br)cc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587188692 VQMFGLHLZWNADG-UHFFFAOYSA-N 457.044 4.384 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(F)ccc(Br)c12 587570221 NOOSKCBQIGTDGK-HRAATJIYSA-N 456.223 4.103 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587604919 AFFGNUSUGRZLHE-NFBKMPQASA-N 453.516 4.172 0 1 JIAF CC(=O)Nc1sc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1C(=O)O 587614321 RUCFIZVKDGTVHV-UZUQRXQVSA-N 453.472 4.296 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C(C)(C)C)n[nH]3)c(=O)c3ccccc23)c(O)c1 587668064 XRGDDFJYBWGYAY-UHFFFAOYSA-N 459.550 4.324 0 1 JIAF COc1ccc([C@]2(/C=C\C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587806185 IOKFNHTTXDJLTK-IEHNZZHASA-N 450.304 4.024 0 1 JIAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CSc1nnnn1C 587842783 GKZCKMNMSRVTPY-LAJNKCICSA-N 492.418 4.210 0 1 JIAF Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1 653723535 LYOCYPVMXHFJAK-YFHMBBFDSA-N 459.594 4.428 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CN1C(=O)CCC1=O)c1ccccc1F 961779712 HLYRPUHOUGHWLX-NDEPHWFRSA-N 493.579 4.370 0 1 JIAF COc1ccc([C@@]2(c3ccc(C)cn3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(OC)c1 962715908 PRWAPLQIWNUINI-HYBUGGRVSA-N 490.453 4.456 0 1 JIAF CSc1ccccc1[C@]1(c2cccc(CN3CCOCC3)c2)NCCc2nc3ccccn3c21 962985537 PKSVDNVKRGHVKK-NDEPHWFRSA-N 470.642 4.326 0 1 JIAF COc1ccc(C[C@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(C)c1OC 963134845 BUHFOZZNSLEYHL-WAIKUNEKSA-N 462.568 4.173 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NCCN1CCCC1)CC3 1772587482 GAVFFRKSFZDELO-JOCHJYFZSA-N 458.631 4.202 0 1 JIAF O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1 1772607005 XMQBHZYQXIXODK-UHFFFAOYSA-N 466.488 4.300 0 1 JIAF COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)n1cc(CCCO)nn1 1857577768 VWUDEPIIROSDMX-NRFANRHFSA-N 453.340 4.160 0 1 JIAF COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NC(=O)c5cccc(Cl)c5)c4F)nn3)cc12 1857582839 BGASXKCQPAUFOH-UHFFFAOYSA-N 481.850 4.398 0 1 JIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCC5(CCNCC5)C4)cc3)sc2n1 1857602775 WYCMYEYKMJCVPR-UHFFFAOYSA-N 463.651 4.129 0 1 JIAF CCn1c(C(=O)NCC(C)(C)C)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)CO)c(C)c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c1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)CC(=O)O1 2356583010 GGEZPMGQYPDHAV-PSEXHYSDSA-N 463.640 4.486 0 1 JIAF COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1OC 2356740422 HAOKTXOIGZTZHY-MHBGZZOHSA-N 465.546 4.341 0 1 JIAF CCCCC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C=CCCCCC(=O)OC)OC(C)=O 2356807851 YFKVHMFAMUUTDI-URYYLNOGSA-N 452.588 4.273 0 1 JIAF CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)c1 15936879 UUKCMRDHSBASCL-UHFFFAOYSA-N 456.545 4.006 0 3 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC(C)(C)O2 760369 LKAQZVOVMDGUSD-LSQMVHIFSA-N 494.632 4.419 0 1 JIAF CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 2487481 BIZKTWARVJPBEN-OAQYLSRUSA-N 455.624 4.062 0 1 JIAF CC(C)COC(=O)CNC(=O)[C@H](Cc1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1 3782355 MQZOZIODQPLFRF-AAEPNQCFSA-N 480.649 4.166 0 1 JIAF COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2n1 13976090 SRUSMBPQXNKIIG-QHCPKHFHSA-N 457.534 4.278 0 1 JIAF CC1=C[C@@H]2CC3=C([C@@H](O)C[C@@]4(C)[C@@H]5CC[C@@H]6C(=C[C@@]5(O)C[C@@H]34)C=CC(=O)OC6(C)C)[C@H](C)[C@@H]2OC1=O 28964465 JDOHERDAOGEJFF-GGNZSRQGSA-N 494.628 4.177 0 1 JIAF Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4c(Cl)cccc4c3)CC2)ccn1 29131699 AUNSRHSCCOMHQD-UHFFFAOYSA-N 486.037 4.488 0 1 JIAF CCO/C(O)=C1\C(COCCn2ccnn2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 29488800 XLCLGJCJYWALAI-LOFJQREMSA-N 495.363 4.093 0 1 JIAF CCN(CC)C(=O)[C@@H]1CCCN(CCCCCCCCN2CCC[C@@H](C(=O)N(CC)CC)C2)C1 29550937 CVTVQQRVLQIZPT-CLJLJLNGSA-N 478.766 4.488 0 1 JIAF COCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO 43013566 ZZAPJOCTVLDGNQ-UHFFFAOYSA-N 496.507 4.401 0 1 JIAF O[C@H](COc1ccccc1)CN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 64539745 BUXFQVNMHIACMH-FQEVSTJZSA-N 464.566 4.059 0 1 JIAF Cc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cn1 71316408 YLCVJWYVKHOSRE-UHFFFAOYSA-N 464.533 4.161 0 1 JIAF CCCc1nc2c(NCc3cccc(C(F)(F)F)c3)ncnc2n1CCCN1CCCC1=O 82179025 WXTGSFKKDGEYND-UHFFFAOYSA-N 460.504 4.422 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2C[C@@H]2CCCO2)cc1 82181515 MGVWUUVRARBQDS-FQEVSTJZSA-N 461.497 4.210 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198362 RNBVAFMWHKQMFX-GDKLYBEGSA-N 458.643 4.133 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@H](c2ccccc2)CN3)cc1 82209402 GVXLCYLOZFSJLX-QFIPXVFZSA-N 474.586 4.146 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)NC[C@@H]1C 95686825 GLSDMRJECUHNNS-PONJGIIJSA-N 474.989 4.078 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3cccc(Cl)c3)CC[C@@H]21 95796012 DELYLKZVHMWAIU-UNWVZKJWSA-N 497.979 4.098 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(F)cc1)CC31CCN(C(=O)NC(C)C)CC1 95868578 BKSZFGMNZRMZJY-XMMPIXPASA-N 494.611 4.316 0 1 JIAF O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95873615 PMMZXIZMKPITAD-IFKXPKNWSA-N 467.613 4.246 0 1 JIAF COc1cc(OC)cc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1 103176016 XUEWEXVLJLWNDU-HSZRJFAPSA-N 471.966 4.360 0 1 JIAF CC(C)[C@H](CC[C@@H](C)[C@H]1CC(=O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@@H]3O)[C@H](C)O 137400940 LRBORSRGSBLHKA-KIICGSLESA-N 478.714 4.196 0 1 JIAF CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)sc2C1 167963495 GQZZYEMVLLBGMM-UHFFFAOYSA-N 479.587 4.030 0 1 JIAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168496305 DZDGTXGARURRNV-CIAFKFPVSA-N 486.454 4.208 0 1 JIAF CN(C)CCCN1C(=O)[C@@H](CCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21 169319127 RMIGOVLHAAOKHT-DEOSSOPVSA-N 483.056 4.040 0 1 JIAF C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F 169707470 OAIPKLXKTJXJFI-RHSMWYFYSA-N 490.457 4.220 0 1 JIAF O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(Cl)c4Cl)cc23)CC1 220778239 HAPYWJJHQALMFO-UHFFFAOYSA-N 461.349 4.063 0 1 JIAF COCc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 261189965 YTYPEASDFWXHLK-NRFANRHFSA-N 462.941 4.427 0 1 JIAF O=C(OCC1CCN(C[C@@H]2CCC[C@H](C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2 299830780 OSFQBYIRERQOSH-UXHICEINSA-N 454.567 4.184 0 1 JIAF CC(C)[C@H](CC[C@H](C)[C@H]1CC(=O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@@H]3O)[C@H](C)O 299848328 LRBORSRGSBLHKA-ZJRUTNPGSA-N 478.714 4.196 0 1 JIAF CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2 473136128 XVSKYVJHKGLQMZ-UHFFFAOYSA-N 471.529 4.329 0 1 JIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cnc(C(F)(F)F)[nH]c-3n2)CC1 586954236 FIEUHYFIROEFDY-UHFFFAOYSA-N 461.469 4.045 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1OC 586975701 PZMDVRLGMKMRMP-NRFANRHFSA-N 468.355 4.222 0 1 JIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587003794 SQXMRQDOJHZIMS-ZDUSSCGKSA-N 487.301 4.343 0 1 JIAF COC(=O)N1C[C@@H]2CCc3nc4c(C)ccc5c4c(c3[C@H]2C[C@@H]1C(=O)O)-c1ccccc1C5=O 587096161 DYHMDUFZVKHNRJ-ADLFWFRXSA-N 456.498 4.326 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2c1 587119476 WTEWEQPNJKUIOH-UHFFFAOYSA-N 451.630 4.223 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546785 KOXARKGDOYGBCA-HYBUGGRVSA-N 452.846 4.035 0 1 JIAF COC(=O)[C@@]1(c2cccc(Br)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587680708 PSNJTNHZHABQLY-MGNBDDOMSA-N 457.137 4.302 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(I)ccnc2N(C)C)N1 587738308 MSDZQHGZKDHREM-ABKXIKBNSA-N 490.158 4.277 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@@]3(C2)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587841018 OTECICSBYBZTQX-QRQCRPRQSA-N 494.430 4.177 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4CCC(OC[C@H](C)OC)CC4)[nH]c3c2)cc1 587952485 RXDIZUUWHBZZOZ-VXESANQCSA-N 473.595 4.450 0 1 JIAF Cn1cc([C@]2(C)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cn1 962477766 UZGCWWZOXGZEFW-GGXMVOPNSA-N 494.551 4.339 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(Cl)c(F)c2)(c2ccccc2CN2CCOCC2)N1 962906542 GRHDKBAMFJTBHO-RPLLCQBOSA-N 498.957 4.341 0 1 JIAF O=C1Oc2ccccc2C(=O)[C@@H]1C[C@@H]1C(=O)Oc2ccccc2[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963097138 FKODPIKQEUMKHF-OKBCWGNZSA-N 497.522 4.433 0 1 JIAF COc1cc(OC)cc([C@]2(c3ccc(Br)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963473171 RTAZAUMWLGSVII-DHLKQENFSA-N 498.373 4.371 0 1 JIAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCC[C@@H]1CCCN1C 1772577514 FDYMKJGORWBLGZ-AQHOXQCLSA-N 480.672 4.186 0 1 JIAF CCc1c(N)ncnc1N1CCC(c2nc(-c3cccc(Cl)c3)cn2CCN2CCC2)CC1 1772597167 PRCCLLICHPIENY-UHFFFAOYSA-N 466.033 4.228 0 1 JIAF CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(=O)O)c(F)c3)c(F)c2)ccn1 1857647188 LUCVAGIVDZCQRA-UHFFFAOYSA-N 488.472 4.332 0 1 JIAF CC[C@H](C)[C@]1(C(=O)NC=Cc2c[nH]c3cc(Br)c(Br)cc23)N=C(C)C(=O)N1 2356654515 YXUCLKRAMXJKSG-OVWNDWIMSA-N 496.203 4.113 0 1 JIAF Cc1nnc(N2CCC(C(=O)N3CCCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12 8594331 DDLDDJWKWWBYRI-UHFFFAOYSA-N 452.990 4.315 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@@H]3Cn4c(nc5ccccc54)[C@H]3N2c2ccccc2)cc1 254046120 ASDZOMVZXBAZEU-BQQUOAEZSA-N 452.558 4.354 0 3 JIAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 2489495 GBCHCYJOZHDPLP-JTHBVZDNSA-N 458.599 4.007 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 4045497 NDGWMUKIASPHLG-VCOUNFBDSA-N 484.622 4.032 0 1 JIAF O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2ccccc2)CC1 13782632 XPGQLDMKJHVVMR-UHFFFAOYSA-N 465.597 4.460 0 1 JIAF O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(I)cc1 15631604 QUONPEQCECGMEB-UHFFFAOYSA-N 460.300 4.403 0 1 JIAF C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2Cl)C[C@@H](C)N1 26746517 NWTWOYMYGSVYDB-VXGBXAGGSA-N 464.324 4.321 0 1 JIAF C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@@H](C)N1 34849859 PIXCOIZPWWREKH-OYRHEFFESA-N 452.618 4.044 0 1 JIAF CCN(CC)CCCNc1nc(NCc2ccccc2OC)c2cc(OC)c(OC)cc2n1 82126211 FGKWPFFSUNJWEZ-UHFFFAOYSA-N 453.587 4.412 0 1 JIAF CC[C@H](C)Nc1ncc(C(=O)NCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144596 BHJYRCURGCBORT-INIZCTEOSA-N 450.539 4.310 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82192967 IENIPBRCZGILKN-RPWUZVMVSA-N 482.621 4.129 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95687582 GSOYCTXFSRWGKD-BVFVYWQFSA-N 479.621 4.155 0 1 JIAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccc5)CCCCN4[C@H]3CO)cc2)cc1 95874022 CQKYAAARFUOYLE-OYKXOOMRSA-N 470.613 4.356 0 1 JIAF O=C1[C@H]2CC=CC[C@@H]2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 100421808 OBKXULMELCPTCP-NZUHHQEFSA-N 461.528 4.090 0 1 JIAF O=C(NCc1ccccc1)C1=C(n2c(=O)c(=O)[nH]c3ccccc32)CCN(C2CCCCCCC2)C1 114073320 DIJLEUMMARGYAS-UHFFFAOYSA-N 486.616 4.036 0 1 JIAF CC(C)(NC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O)C(=O)O 114711430 FAMFJIIZFNTJGD-AERCQKQUSA-N 494.636 4.270 0 1 JIAF Fc1ccc(-c2csc3ncnc(N4C[C@H]5C(COCCN6CC[C@H](F)C6)[C@@H]5C4)c23)cc1 146500118 SPNRTCSZUUUYDZ-IPMKNSEASA-N 456.562 4.240 0 1 JIAF C[C@@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@H]1O 168120718 AISMIGRIJQYZHW-OQHSJCBVSA-N 457.452 4.049 0 1 JIAF C[C@@H]1CN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)CCO1 204965102 NLRBOMANTTVJTI-OAHLLOKOSA-N 475.553 4.193 0 1 JIAF Cc1ncc([C@H](CNC(=O)c2cccc(OC(F)F)c2Cl)N2CCC(F)(F)CC2)cn1 207685136 XUSDIWINAVEGQH-HNNXBMFYSA-N 460.859 4.242 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299878784 JSSMKCUENRGRQX-NLWGTHIKSA-N 464.324 4.009 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc(CNC(=O)[C@H](C)Oc5ccccc5)[nH]c4c3)o2)cc1 587224805 KGSORXONHIOTIH-INIZCTEOSA-N 469.501 4.372 0 1 JIAF O=C1c2ccc(O)cc2O[C@](CO)(c2ccc(I)cc2)[C@H]1c1ccc(F)cc1 587334912 IOYOLNKASZUHKL-RBBKRZOGSA-N 490.268 4.383 0 1 JIAF COC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343788 DNRDPNCCPKCLDV-RPLLCQBOSA-N 473.456 4.399 0 1 JIAF CNc1nc(N)c([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587371736 CWCHBKONMSGMPR-NLFFAJNJSA-N 461.518 4.914 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1c(Cl)ccc4ncc(I)n14)[C@@H](C2)C3=O 587427469 IOSSBROZIDQYSA-YPMLDQLKSA-N 466.662 4.090 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517833 WAGRVVNWFXWKFF-NEKDWFFYSA-N 477.557 4.491 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587680892 IINPWQRBXFAIJX-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(OC(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587713508 DIOMABPIKWPRCJ-MQJDWESPSA-N 486.284 4.100 0 1 JIAF CN(Cc1cccc(Cl)c1)C(=O)C[C@@]1(C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962627004 DZCHCINEAJRLFX-IIBYNOLFSA-N 470.875 4.101 0 1 JIAF CC/C=C1\Nc2ccccc2C(=O)N1C[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963489882 ISFAHCAJAFVORY-AXTAEGLXSA-N 483.568 4.362 0 1 JIAF O=C(c1nnc(N[C@@H]2CCN(CC(F)(F)F)C2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1 1772616012 LYORLSXSWXZOLY-OAHLLOKOSA-N 487.463 4.152 0 1 JIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)N(C)C)C[C@H]2C 1772624858 YYXWLSPXBILPQX-MRXNPFEDSA-N 488.583 4.224 0 1 JIAF CC(=O)c1ccc(N(Cc2cn(-c3ccc(F)cc3)nn2)S(=O)(=O)c2ccccc2)cc1 1772640339 QDCFTRDXTZRDEK-UHFFFAOYSA-N 450.495 4.005 0 1 JIAF CCc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)cc1 1857541459 RTHSGDFVQCLHRO-UHFFFAOYSA-N 468.601 4.079 0 1 JIAF COc1ccc(OC)c(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c1 1857553192 PXHIMODMRGFUBD-UHFFFAOYSA-N 498.495 4.222 0 1 JIAF CCOc1cccc(CNC(=O)[C@H]2OCC(=O)N(c3ccc(F)c(F)c3)[C@@H]2c2cccc(C)c2)c1 1857642486 NJZNARYWCFMTDY-FTJBHMTQSA-N 480.511 4.461 0 1 JIAF CN1C[C@H](NCc2cccc(Cl)c2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356300886 ZLDYHFVBARQAEM-PGRDOPGGSA-N 463.956 4.041 0 1 JIAF CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C 2356329229 YNBSFMHIDVFUJB-PZMZPERNSA-N 492.741 4.442 0 1 JIAF COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](c4ccco4)C[C@@H]3O[C@@H]2[C@@H]2OC[C@]3(C)CC[C@H](O)[C@@]1(C)[C@H]23 2356414342 JHLMVSCVZOQCKM-WKNJLKAJSA-N 456.579 4.232 0 1 JIAF COc1cc(C=C2CO[C@@H](c3ccc(O)c(OC)c3)[C@H]2COC(=O)c2ccc(O)cc2)ccc1O 2356421566 NYOJCGUMMQIVQV-LVXARBLLSA-N 478.497 4.449 0 1 JIAF COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2CCNC(=O)CCC2CCCCC2)cc1 13545653 AGKZDBWAALRZAJ-UKILVPOCSA-N 454.659 4.095 0 3 JIAF Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2C(=O)[C@@]32CC(c3cccnc3)=NO2)s1 13660461 OTISFOCLJPOCIZ-SANMLTNESA-N 491.544 4.404 0 3 JIAF S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccccc1)c1ccc(Br)cn1 36382094 JSFKWPGDWYVELH-UHFFFAOYSA-N 487.471 4.061 0 3 JIAF Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccnc2ccccc12)N1CCN(C(=O)OC(C)(C)C)CC1 95567954 SIBGTNFQVQAULS-RUZDIDTESA-N 499.619 4.469 0 3 JIAF COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1cccs1)C2 95599745 SEZBKRWQHGCRNJ-OSPHWJPCSA-N 456.564 4.013 0 3 JIAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 791410 IDQMNFNYNFOWHN-ISKFKSNPSA-N 499.652 4.482 0 1 JIAF CCOC(=O)Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F 836393 ACMHHODLBDGSDF-UHFFFAOYSA-N 470.444 4.342 0 1 JIAF CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc43)cc1)n2C 9404301 LTFRCNKTKXAFSW-QPLCGJKRSA-N 493.610 4.131 0 1 JIAF CC(=O)c1cccc(N2C(=O)CN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)C2=O)c1 13492843 MUSKOQZGXGMJSV-UHFFFAOYSA-N 460.273 4.344 0 1 JIAF COc1ccc(CCNC[C@H](O)COc2ccc(Cc3ncc(-c4cccs4)[nH]3)cc2)cc1OC 26015365 YLHWGLFMHQLDMX-NRFANRHFSA-N 493.629 4.318 0 1 JIAF CN(C(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)[C@H]1Cc1ccccc1)C1CCCCC1 26943608 ITTJOOUFSRZDLB-RUZDIDTESA-N 474.605 4.181 0 1 JIAF Cc1ccc(Cl)c(O[C@@H](C(C)C)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28333066 BOWNRQWYUOTCCD-UPVQGACJSA-N 458.002 4.393 0 1 JIAF C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C 29041299 XGGPNQWFYUZWNO-QGZVFWFLSA-N 467.533 4.022 0 1 JIAF COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2F)cc1 40849162 MFXKQRNCPSHIKR-UHFFFAOYSA-N 454.465 4.337 0 1 JIAF O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccnc2)cnc1NCc1ccc2c(c1)OCO2 45202685 ZLCKPKCCFMYMSV-UHFFFAOYSA-N 468.469 4.465 0 1 JIAF COC1CN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)C1 45320123 JXBAGKZWSSVOBV-UHFFFAOYSA-N 455.946 4.094 0 1 JIAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21 66058894 VJUHWZYINXKQFS-DOTOQJQBSA-N 492.064 4.212 0 1 JIAF O=C(Nc1ccccc1)N1CCc2nc(-c3ccncc3)nc(NCCc3ccccn3)c2C1 68249460 QISVXXJKNHGEBH-UHFFFAOYSA-N 451.534 4.178 0 1 JIAF COc1ccc(CCNc2nc(N(C)C[C@H](O)c3ccccc3)nc3cc(OC)c(OC)cc23)cc1 82131777 NJPBPUWBBMNZQI-DEOSSOPVSA-N 488.588 4.480 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2 95691047 HECXZILGRZYZSJ-XGHQBKJUSA-N 487.563 4.184 0 1 JIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5F)C[C@H]34)cc2)c1 95877177 AYZWBNSPUGXEJF-GTNKKZTPSA-N 494.632 4.415 0 1 JIAF CO[C@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO 95899052 OEVRCWMHWGKQED-IUKKYPGJSA-N 465.997 4.477 0 1 JIAF Cc1cc(C[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ncc[nH]2)cc2cn[nH]c12 96284731 IDPBTEJQUPTFEX-QHCPKHFHSA-N 498.591 4.100 0 1 JIAF CSCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 104634693 LISDQMMCBRSICA-XZOQPEGZSA-N 493.629 4.319 0 1 JIAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CCCC1 140549156 GGKAJWOMSFBRSA-UHFFFAOYSA-N 464.953 4.289 0 1 JIAF COCc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N(C)C5CCOCC5)cc4c3)n2)c1 144243929 RDWLSDNVJFWOEA-UHFFFAOYSA-N 472.549 4.161 0 1 JIAF COc1ccc(COc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NCc2ccc(F)cc2)cc1Cl 144846794 RWUZHHNNVVOHSY-ROUUACIJSA-N 482.943 4.243 0 1 JIAF O=S(=O)(N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21)C(F)(F)F 148544757 PWWAGGVXKMMQGN-HNNXBMFYSA-N 452.454 4.100 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1cc3ccccc3cc1C2 169311747 PEUJKQAYBIGLSJ-XDHFKSDCSA-N 493.603 4.074 0 1 JIAF O=C(N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1)C1CC1 206429358 YRXPPCHSMQNWFD-FCHUYYIVSA-N 474.586 4.007 0 1 JIAF CN(C)C1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1 217974470 HIPFDFQYWKJHND-UHFFFAOYSA-N 450.546 4.101 0 1 JIAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1 224166124 WSLDYKVBHVVEBV-GOSISDBHSA-N 453.542 4.480 0 1 JIAF C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@@H]1OCC3=C4CC(C)(C)[C@H](O)[C@H]4[C@@H](C)CC[C@@]31O)c1ccc(O)nc1C2 299827140 OYEWBWVWUDMBPW-RHJMJDSNSA-N 492.660 4.262 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)c2cccnc2SC)C1 299883386 RGGLZZPBWPPMSF-COPCDDAFSA-N 453.608 4.007 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299883653 RRSYBRGERYEOAB-QYIQUWCHSA-N 478.633 4.459 0 1 JIAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587038983 CXMQODKLURCHPS-QMMMGPOBSA-N 464.183 4.465 0 1 JIAF Cc1ccc2c3c(cc(-c4cccc(N(S(C)(=O)=O)S(C)(=O)=O)c4)nc13)-c1ccccc1C2=O 587102024 KZHCYPLUDWCAPY-UHFFFAOYSA-N 492.578 4.147 0 1 JIAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587203378 OUCDWAQOOBVBKC-LBPRGKRZSA-N 458.343 4.054 0 1 JIAF O=C(N[C@H](Cc1nc2c(Br)ccc(Br)c2[nH]1)C(=O)O)OCc1ccccc1 587203442 QATQQOOGEJFRCK-CYBMUJFWSA-N 497.143 4.010 0 1 JIAF C[C@]1(c2cc(I)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571199 PPEQSPKLQNSBFM-GHTZIAJQSA-N 473.266 4.456 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOC[C@@H]2[C@@H](C)NC(=O)OC(C)(C)C)N1 587757485 VINNFHUTNKJOMY-QOOLHDSKSA-N 457.384 4.267 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587765198 ISHNWFBORAYSBZ-VNMLXUOPSA-N 485.394 4.280 0 1 JIAF CCOc1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587801347 KLAABWZXTSVYSR-WHEQGISXSA-N 464.331 4.162 0 1 JIAF COc1ccc(CN2CC[C@]3(CC2=O)c2ccccc2C[C@H]2CN(c4ccccc4)CCN23)cc1 962632113 GMFSUWBZJDCMNV-YZNIXAGQSA-N 467.613 4.460 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(C=C(c4ccccc4O)Oc4ccc(O)cc43)N12 962675940 XFWPNPHWXYEVQC-URLMMPGGSA-N 480.520 4.422 0 1 JIAF Cn1cc([C@]2(c3ccccc3C(=O)O)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1C(=O)O 962713387 RLWADJGYSHGBKL-MRDQGFSESA-N 480.561 4.216 0 1 JIAF O=C(O)c1ccc2c(c1Cl)[C@]1(N[C@@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccccc1C2=O 963231523 MUEOBLKYBYIYTC-ZBLYBZFDSA-N 484.895 4.022 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@]2(C)c3cccc(Br)c3CCN2C)cc1 963289046 IFOAHEACPBDOFT-OAQYLSRUSA-N 451.430 4.279 0 1 JIAF COc1cc(CN(C)[C@@H](CC(C)C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 1772597119 KARPJIIDJPEDOK-QHCPKHFHSA-N 480.605 4.377 0 1 JIAF COc1cc(/C=C/C(=O)N[C@@H](NC(=S)Nc2ccccc2)C(C)(C)C)cc(OC)c1OC 1772649174 YLWPWGSREDJRJY-GNNUASRNSA-N 457.596 4.201 0 1 JIAF CC1(c2ccc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2)COC1 1857541178 RSAIGWJOFBCXAC-SANMLTNESA-N 454.570 4.070 0 1 JIAF O=C(O)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1 1857592433 IZMPSBRMCWSUFH-UHFFFAOYSA-N 468.513 4.465 0 1 JIAF CCCC[C@H]1CN(CCCC[C@H]2CNC(=N)N2CCc2cccc(C(F)(F)F)c2)C(=N)N1 1857638399 LTNBPSFFURMINY-PMACEKPBSA-N 452.569 4.026 0 1 JIAF C[C@@H]1CC[C@](CO)(C(=O)O)[C@@H]2[C@H](OC(=O)c3ccccc3)C[C@@H]3CC(=O)[C@@]4(C)CC[C@@]3(C4)[C@H]12 2356646851 QTRWMQJTXIGWNA-XVNBSZCNSA-N 454.563 4.107 0 1 JIAF CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]13CCCC(C)(C)[C@@H]1[C@@H](OC3=O)[C@H]2OC(C)=O 2356689869 CEEMRWKKNNEQDT-SZBRSHHCSA-N 472.534 4.268 0 1 JIAF COc1ccccc1N1CCN(C(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@H]3NC(C)C)CC1 2356812588 BKELCWZINHMKGN-BXCBQBLLSA-N 485.713 4.458 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356875614 ZSDNZCZWBNLQOW-OBTWOGFISA-N 481.699 4.203 0 1 JIAF O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1 8671767 VCCVQBWEEFJPBZ-UHFFFAOYSA-N 496.658 4.092 0 3 JIAF aggregator C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)c1ccccc1CCc1ccccc1 61905817 GXNMRLRPPYWRON-SANMLTNESA-N 497.016 4.235 0 3 JIAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1)c1ccccc1 95603442 NNGGLUYCNAGQGD-DQEYMECFSA-N 496.051 4.369 0 3 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 791631 VBIYJSYJTKRAIN-RKJXIIDDSA-N 478.633 4.286 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCc1ccccc1N 4036868 QOXDKAGWJIEZPP-GGAORHGYSA-N 480.362 4.448 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4211789 XHBZMRPTYIDMJI-FJIJXJHWSA-N 450.922 4.290 0 1 JIAF CCCc1c(OCCCOc2ccc(C(N)=O)c(OC)c2CCC)ccc2c1O[C@H](C(=O)O)CC2 13740557 LGHMHOHMGCTKDT-QHCPKHFHSA-N 485.577 4.325 0 1 JIAF CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O 15953443 VTYPCESUVMJVHC-AJTFRIOCSA-N 475.589 4.450 0 1 JIAF biogenic Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](C(=O)O)C(C)C)CCCC3)cc2)c1 28220460 CYBLXUKXXIVQNA-DEOSSOPVSA-N 466.578 4.402 0 1 JIAF O=C1c2ccccc2C(=O)N1CCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 28228273 DMJDVVMOXNNEKU-UHFFFAOYSA-N 457.361 4.496 0 1 JIAF COCc1ncc([C@H](CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1 28570696 YKGDXSKYOQQGRW-INIZCTEOSA-N 472.636 4.475 0 1 JIAF CN(C)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCO 40568673 NFJNDCDJCMFMRC-UHFFFAOYSA-N 465.966 4.176 0 1 JIAF Cc1oc(-c2cccc(-c3ccn[nH]3)c2)nc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1 40933820 XIGNQMWSXLUZIQ-UHFFFAOYSA-N 473.514 4.377 0 1 JIAF Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)no1 59068608 JZNABXYYUQKYEX-AMGIVPHBSA-N 476.544 4.162 0 1 JIAF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCC(O)(Cc2ccccc2)CC1 73159158 BHHKJIWQOFATFZ-SANMLTNESA-N 473.613 4.311 0 1 JIAF Cn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2NC2CCCCC2)cn1 96270040 PUJKNBHSGMNWBW-UHFFFAOYSA-N 450.568 4.022 0 1 JIAF O=C(O)[C@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 101038109 BAFNRJAFKSSKNK-QDNNMPSSSA-N 494.485 4.476 0 1 JIAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2ccccc2)co1 101134612 LZWZAAXBIRFFQO-GOSISDBHSA-N 459.502 4.257 0 1 JIAF CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cnn(C)c2C)C2=C(O)CCCC2=N1 104690126 QQSOWIDTJLZYRV-IBGZPJMESA-N 456.344 4.333 0 1 JIAF O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1nn(Cc2ccc(OC(F)F)cc2)c2ccc(F)cc12 114918867 ZPBDOQSMFPXRFB-UHFFFAOYSA-N 479.422 4.258 0 1 JIAF CCOC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 169305171 GDEOGPMQIZOKBN-TVYALGDOSA-N 498.000 4.324 0 1 JIAF CC(C)c1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 169703511 SGORYPIJVKDHES-UHFFFAOYSA-N 468.565 4.352 0 1 JIAF O=C(Nc1cc(C2CCN(C3CCC3)CC2)nn1-c1ccc(C2CC2)cn1)c1cnn2cccnc12 204770853 BPFSVQQFRAWUKV-UHFFFAOYSA-N 482.592 4.172 0 1 JIAF CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5ncco5)cc4)cccc3c2F)CS1(=O)=O 219641353 LJNWYEBRTQYBML-QFIPXVFZSA-N 470.551 4.168 0 1 JIAF COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(Cl)c1 221203404 GVIRBWPBQTWQBG-UGSOOPFHSA-N 478.805 4.155 0 1 JIAF CNC(=O)c1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc1 223657476 CAQRAHAPWSKLEA-UHFFFAOYSA-N 478.593 4.112 0 1 JIAF CCCCC[C@@H](/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC)OC(C)=O 299828242 UCDVJJUZUIUYBP-WUSXKSSPSA-N 454.604 4.497 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 299881131 NLHLXVJKQFXEJT-YXVMOUGDSA-N 487.574 4.165 0 1 JIAF CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccc(F)cc1)CC2 473135247 MYAJUISELRUXRK-UHFFFAOYSA-N 489.519 4.468 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(Br)ccnc4[nH]3)ccc2s1 587035485 VITOFKMGCAGUJF-UHFFFAOYSA-N 489.351 4.267 0 1 JIAF Cc1c(I)cnn1[C@H](C)c1nc2c(Br)cnc(Cl)c2[nH]1 587183093 VKBPDTTVGDRMMU-ZCFIWIBFSA-N 466.508 4.093 0 1 JIAF CC[C@H](c1nc2c(C)c(Br)cnc2[nH]1)n1cc(I)c(C)n1 587186200 UOFVKZHKSLODTM-LLVKDONJSA-N 460.117 4.138 0 1 JIAF O=C(N[C@@H](c1ccccc1)c1nc2cc(I)cnc2[nH]1)c1ccccc1 587217118 BCSWTVHKJKJKPT-KRWDZBQOSA-N 454.271 4.082 0 1 JIAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(O)c1 587240008 DUEGNEWYSQCMMK-UHFFFAOYSA-N 455.562 4.177 0 1 JIAF COC(=O)C[C@]1(c2ccc(OC)cc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352384 OCBCBIGRYZMVDV-AOYPEHQESA-N 466.461 4.366 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](C[C@@H]1CCOC1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571802 MHKQFGCJANCMDD-HUXRQEAXSA-N 469.534 4.290 0 1 JIAF COc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1OC 587810859 YDHQZQVXZLZREO-YTEVENLXSA-N 482.346 4.257 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@](c1cccs1)(c1nccn1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962626136 DWQULWVADFRWNJ-UQBPGWFLSA-N 481.574 4.223 0 1 JIAF O=C(NC1CC(N2CCOCC2)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772642514 APYKMSDDTNQXCF-UHFFFAOYSA-N 472.467 4.034 0 1 JIAF Cc1nc2ccc(-c3ccc(=O)n(CC(=O)O)c3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2)[nH]1 1857615659 XFLFXGAIZOPOLD-CQSZACIVSA-N 482.462 4.465 0 1 JIAF COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N=c3[nH]n(CCO)c4ccccc34)c12 1857750363 ILAUBEDRHXVTGL-UHFFFAOYSA-N 483.532 4.207 0 1 JIAF CC(C)C[C@H]1CN(C2CCN(c3nc(=N)[nH][nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(C)C 1857759384 GEYWVBMWHHHJDX-ZEQRLZLVSA-N 488.124 4.139 0 1 JIAF CO[C@@H]1O[C@]2(OC)C[C@H](OC(C)=O)[C@H](C)[C@@H]2[C@H]2[C@H]1[C@H](OC(C)=O)C[C@H]2C(C)=CCC=C(C)C 2356665962 HFKOCCLTDNTHMF-YTIQFOKCSA-N 464.599 4.406 0 1 JIAF c1ccc(OCc2cn([C@@H]3CO[C@@H]4[C@H](NCc5ccc(-c6ccccc6)cc5)CO[C@@H]43)nn2)cc1 2356848273 PDEZKRBVJDYLOX-BIYDSLDMSA-N 468.557 4.021 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1 772916 PEJGUFBFWLVNBY-BDYUSTAISA-N 490.556 4.172 0 1 JIAF CCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2726714 NKTVOUJVPHUOPY-XHCCPWGMSA-N 461.562 4.015 0 1 JIAF biogenic CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)cc1 8589489 ICSBEXDBRGLWEC-UHFFFAOYSA-N 492.586 4.491 0 1 JIAF COc1cccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2OC)[C@@H]3O)c1 11973506 FAUCZZYDOFESFI-SXOMAYOGSA-N 472.585 4.083 0 1 JIAF COCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC 13680351 IBQHDBZMXPNKAU-UHFFFAOYSA-N 483.525 4.184 0 1 JIAF CN(C)CCCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13861828 BBIKEXVBWCYZFP-MDZDMXLPSA-N 498.381 4.126 0 1 JIAF O=c1ccn([C@H]2C[C@@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 28527198 GJNIPWYJQUGERM-DGWZTRNLSA-N 472.516 4.171 0 1 JIAF COc1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4ccc(F)cc4)nc3)c1NC2 28564604 ZEBIMTJXMINOMZ-UHFFFAOYSA-N 459.441 4.128 0 1 JIAF FC(F)(F)c1ccccc1O[C@H](c1cccc(I)c1)[C@H]1CNCCO1 28881217 SQWQWSORIRRKHB-IAGOWNOFSA-N 463.237 4.419 0 1 JIAF CN1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 45167249 SURAICZFJDXVBZ-XZOQPEGZSA-N 465.544 4.205 0 1 JIAF Cc1cc([C@@H](OC[C@H](O)Cn2cccn2)c2ccncc2)c2cc(Br)ccc2n1 49112320 GHTLJXKWZINSOL-GCJKJVERSA-N 453.340 4.064 0 1 JIAF Cc1ccc2c(c1)[C@@]1(N[C@@H](c3ccccc3)[C@@H](c3ccccc3)[C@@]13CN(C)CCC3=O)C(=O)N2 49112669 YNDWLHLTWMUTND-FUCIELGGSA-N 451.570 4.162 0 1 JIAF COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(N)c(I)c3)cc2)C[C@H]2CC[C@@H]1N2C 58685645 MFUUWFHGRHGRRX-JYWFKMLOSA-N 476.358 4.280 0 1 JIAF CCCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)COC4)n3nc(-c4ccco4)nc23)n1 66252175 WVQFCURTSKGHSP-UHFFFAOYSA-N 458.482 4.208 0 1 JIAF CCNc1nc(N(C)CCN(C)C(=O)c2ccc(OC(C)C)cc2)nc2cc(OC)c(OC)cc12 82118182 ALXKVVZUVKJULP-UHFFFAOYSA-N 481.597 4.074 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(F)cc1 82197967 YXECCRBQLVTCOF-YWQZCDDNSA-N 452.570 4.070 0 1 JIAF COc1cccc(Cc2cc(-c3ccc(F)cc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1 96271801 HOFRZHWJGXDJID-UHFFFAOYSA-N 487.487 4.016 0 1 JIAF COc1cc(CNC(=O)[C@]2(Cc3ccccc3)CC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1 96273427 WZPACHLKZFGKSS-OLILMLBXSA-N 486.568 4.069 0 1 JIAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1cccc(Cl)c1)NC[C@H]1CCCO1 100705642 VYXQUKKQYWHBGY-MRXNPFEDSA-N 468.966 4.272 0 1 JIAF O=C(NC1CCC2(CC1)NC(=O)N(CCOc1ccc(F)cc1)C2=O)OCc1ccccc1Cl 103182186 YACDESVERMIXJB-UHFFFAOYSA-N 489.931 4.018 0 1 JIAF CCCNc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 169244012 XGERPFWGMDDGRK-UHFFFAOYSA-N 483.580 4.051 0 1 JIAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCC2(CC1)OCC1(CO2)CC(O)C1 169346005 ZHGQRWGOWKPKGB-UHFFFAOYSA-N 499.917 4.004 0 1 JIAF CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@H]1C(=O)O 169691453 NJNHMQHWMOVCTF-RAUXBKROSA-N 457.548 4.415 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OC(C)C)cc2)no1 169695755 PRVMAFALULOHPT-FGZHOGPDSA-N 461.518 4.331 0 1 JIAF CC(C)(CO)Nc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1 169704628 QUAQGKRFOJCSLY-UHFFFAOYSA-N 499.497 4.325 0 1 JIAF CC[C@H]1C(=O)NC[C@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1 169707223 ZEZJDHVNNRPJPE-QZTJIDSGSA-N 458.440 4.149 0 1 JIAF CCOC(=O)[C@@H]1C(C)=NC(Cn2ccnc2)=C(C(=O)OC)[C@@H]1c1cccc(C(F)(F)F)c1Cl 169712721 GBNVWFZKIPHTGF-IAGOWNOFSA-N 483.874 4.420 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@@H]2c1ccc(OC)cc1 299881146 NMBRQKGRWJWQEW-QMYQDLAXSA-N 471.550 4.117 0 1 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 299882507 PWGWENSINLYWEH-LNYUQPRGSA-N 494.632 4.040 0 1 JIAF Cc1cc(F)c2[nH]c([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 586944342 SQJWOCMQLKNVFV-FQEVSTJZSA-N 483.613 4.378 0 1 JIAF CC(=O)N[C@H](Cc1nc2cccc(I)c2[nH]1)c1ccc(Br)cc1 586985819 SGOUTKLCHOOGFY-OAHLLOKOSA-N 484.135 4.350 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cccc(C(N)=O)c2[nH]1 586997295 PXLZJHFGRFBRTN-OAHLLOKOSA-N 473.371 4.103 0 1 JIAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(CSc3nnc(S)s3)[nH]c2c1 587025856 SBNMREORMVTWGC-UHFFFAOYSA-N 470.026 4.450 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cccc(S(N)(=O)=O)c2[nH]1 587088213 VIOOLCRNQDEPQV-MDZDMXLPSA-N 462.362 4.241 0 1 JIAF FC(F)(F)c1nn(Cc2nc3c(I)cnc(Cl)c3[nH]2)c2c1CCCC2 587120152 UKQZVTWDAXYXCB-UHFFFAOYSA-N 481.647 4.358 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2c(Br)ncc(F)c2[nH]1 587180332 GRMBCJAFIJLXLG-LURJTMIESA-N 464.080 4.299 0 1 JIAF COC(=O)c1cccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587204298 OYDCAOFLZPOFOM-JOCHJYFZSA-N 487.512 4.451 0 1 JIAF CCOC(=O)CNc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)cc1 587225286 PEIPKZDEWDWVCK-UHFFFAOYSA-N 480.546 4.014 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(CCN(Cc3ccccc3)C[C@H]2C(=O)O)[C@@H]1c1ccc(F)cc1 587344928 OGCIKTFDZBCDAH-LLGBQNBKSA-N 461.489 4.236 0 1 JIAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCC(=O)O 587593464 DOKBVIATGWCOLB-RCZVLFRGSA-N 450.443 4.131 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)CC(F)F)cc2)N1 587713992 DPSQODOIPHCNKM-NSPYISDASA-N 462.331 4.425 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(F)ccc(Br)c12 587730400 IQDIMMLJKDAQFF-IWEMQMMOSA-N 458.100 4.220 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587765944 LHKWISZEBSHDHI-CBJTVTONSA-N 485.394 4.280 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587840385 KQUPCFUQNFPSQQ-LHSJRXKWSA-N 469.420 4.464 0 1 JIAF CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 653793690 STGQGYIZOGKZHX-DRMXPCRNSA-N 499.619 4.405 0 1 JIAF COC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@@H]1c1cc2ccc(OC)cc2nc1Cl)CCC3 653882117 FCRBGVCBKYOHBU-LJQANCHMSA-N 451.910 4.334 0 1 JIAF CCOc1ccc2occ([C@@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c(=O)c2c1 962691353 CLDBQHPQJSXDCK-IEBWSBKVSA-N 451.372 4.038 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@](CSc1nc(O)cc(C(F)(F)F)n1)(c1cccs1)NCC2 962930557 LVAAYJKXUIMBCF-OAQYLSRUSA-N 494.564 4.146 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCC[C@@H]2Cn2cncn2)N1C(=O)c1ccc(Cl)cc1 963008293 DDNMQYRQVZVQAH-DRKZVIBPSA-N 489.963 4.260 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(C)cc1)c1cccc(S(C)(=O)=O)c1 963638653 UIUVRRYHEQLBBJ-QYBDOPJKSA-N 451.588 4.242 0 1 JIAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-n3cnc(-c4ccncn4)c3)cc2)C2CC2)CC1 1772635373 LTGUVGIXOTXXIZ-UHFFFAOYSA-N 488.592 4.333 0 1 JIAF COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1Oc1c(C)n[nH]c1C 1857547221 ZFEGLYHROKAIFG-UHFFFAOYSA-N 476.533 4.058 0 1 JIAF O=C(O)C[C@H]1COc2cc(OCc3cn(-c4ccc(OCc5ccccc5)cc4)nn3)ccc21 1857553840 WPEXQBLHDOFSCV-IBGZPJMESA-N 457.486 4.376 0 1 JIAF Cc1c(C)c2ccc(OC[C@@H]3CCCN(Cc4ccc(S(C)(=O)=O)cc4)C3)cc2oc1=O 1857583728 MBTBGPAEQXNMDT-HXUWFJFHSA-N 455.576 4.104 0 1 JIAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Oc5ccccc5)C4)cc(C)nn23)cc1OC 1911585035 FRUASAKWCGALLP-HXUWFJFHSA-N 487.560 4.398 0 1 JIAF CC(=O)O[C@@H]1[C@H](C)C=CC(C)(C)C(=O)C[C@H](O)C(C)=C[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@]21O 2356604755 FXSRXIVXXGEOIQ-LROVEMTKSA-N 498.616 4.029 0 1 JIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)OC 2356709460 FIXJQRIEAIDXEN-FSSWDIPSSA-N 453.645 4.400 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356812058 BHWXBRBFQBOUAF-UQMBXJROSA-N 489.697 4.469 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)C1 61936268 LEGJBNPHKLZJIO-OAQYLSRUSA-N 451.567 4.245 0 3 JIAF COCCCN(C(=O)CCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 4334450 LUKSBONMGZXWTA-VWLOTQADSA-N 494.632 4.259 0 1 JIAF NC1=NCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28094448 USRGEBOLBAUWHB-UHFFFAOYSA-N 497.386 4.413 0 1 JIAF O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-n2ccccc2=O)cc1 28822862 QSQHOPAKJDVEOU-LEWJYISDSA-N 470.356 4.225 0 1 JIAF O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C(=O)O)cc1Cl 28823590 KMSOGCRKDIIWQW-UHFFFAOYSA-N 464.334 4.276 0 1 JIAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)N2CCCC2)s1 28827409 LNWFRQFAJKYOTN-KSSFIOAISA-N 450.555 4.044 0 1 JIAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(NC(C)=O)CC4)cc2)CC3)cc1 40392950 DUQDIJYTIQADGM-UHFFFAOYSA-N 484.478 4.228 0 1 JIAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1 40860315 QANJYOWACXUJRN-HHHXNRCGSA-N 497.547 4.038 0 1 JIAF O=S(=O)(NC[C@H](c1cccc2c1OCO2)N1CCCCCC1)c1ccc(C(F)(F)F)cc1 64311367 IIYQMJQKVVRWSD-LJQANCHMSA-N 470.513 4.330 0 1 JIAF Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc([C@@H]2CNCC[C@@H]2CC(C)C)c1 66073836 UOINQQVOVCJELJ-WZONZLPQSA-N 467.017 4.293 0 1 JIAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/[N+](=O)[O-])CCc1ccccc1 82061149 QFFDVXSXLOXTPD-DWLLYVLZSA-N 453.539 4.236 0 1 JIAF CCN(CC)CCCNc1nc(NCCc2cccc(OC)c2OC)c2cc(OC)c(OC)cc2n1 82130448 LXIDUBZNKHJSTC-UHFFFAOYSA-N 497.640 4.463 0 1 JIAF CC(C)[C@@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206285 YMBZHTQKQYVHSI-IBGZPJMESA-N 475.376 4.133 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82207313 JPJWJYPEKJPWOX-KZTFZJPSSA-N 456.627 4.029 0 1 JIAF Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 84618675 PVWARCUAQYLFQN-RUDMXATFSA-N 472.467 4.450 0 1 JIAF CN1CCN(Cc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1 95560151 YBJQFWOWWBZCJS-UHFFFAOYSA-N 491.596 4.011 0 1 JIAF CCOC(=O)c1cc2cc(C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)cc([C@H](C)CC)c2oc1=O 95593465 NVWLFHRARNAVSB-CYBMUJFWSA-N 497.544 4.064 0 1 JIAF CC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(NC(=O)c3cccnc3)cccc2C1=O 95872360 DAJCWIYHFVGFRS-PGRDOPGGSA-N 496.608 4.449 0 1 JIAF COC(=O)c1c(CNC(=O)c2cccc(Cl)c2)c(=O)c2ccc(OC)cc2n1-c1ccccc1 96170252 ABVHUCFOHAUHAT-UHFFFAOYSA-N 476.916 4.369 0 1 JIAF O=C(O)CCNC(=O)c1ccc([C@@H](Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)C2CCC2)cc1 96170483 XRPOBIXWDUDUHV-QFIPXVFZSA-N 487.482 4.444 0 1 JIAF COc1cccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)c1 96172390 NAGAPSCAVRCVNL-QZJLZKDQSA-N 491.628 4.365 0 1 JIAF CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1CC(=O)N(Cc2ccccc2)C(=O)N1CC[C@@H](C)CC(C)C 98085325 SYPCCKLNGQZYBA-WNZIGCECSA-N 488.625 4.173 0 1 JIAF CCc1c(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1 101083804 KLYCJMRYFUFNJU-QBLOJZIGSA-N 467.654 4.489 0 1 JIAF COc1cccc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc([S@@](C)(=N)=O)cc1 103073263 RIWHHQWENBHAPL-HKBQPEDESA-N 458.927 4.284 0 1 JIAF CCc1ccc([C@@H]2C[C@H](NS(=O)(=O)Cc3ccccc3)CN(C(=O)C3CCCC3)C2)cc1 113934432 FXQUNZUYTVVFIN-RPBOFIJWSA-N 454.636 4.243 0 1 JIAF CN(C)CCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168301386 ZKPCTXKOOQTULR-PLACYPQZSA-N 474.443 4.064 0 1 JIAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)O3)nn2-c2ccccc2)c1)C(F)(F)F 169707289 MDVDOFIQHHDLKN-AUUYWEPGSA-N 474.439 4.054 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@H]3CC[C@]12C 261091154 DNPFVBRWZDPKJF-OUIIOOCLSA-N 499.696 4.066 0 1 JIAF C/C=C1\[C@H]2C=C(C)C[C@]1(N[C@@H]1OCC3=C4CC(C)(C)C[C@H]4[C@@H](C)[C@H](O)C[C@]31O)c1ccc(O)nc1C2 299828906 SJYVGYLWIJIYHJ-QWGLRWJQSA-N 492.660 4.262 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 299873859 AKRPZDYXVPPRIW-LUMUYGSVSA-N 487.549 4.204 0 1 JIAF CNS(=O)(=O)c1ccc(CCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1 586945958 DOPHAXYBURVBSD-UHFFFAOYSA-N 462.291 4.038 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc([C@H](N)N=O)cc3[nH]2)C[C@@H](C)O1 586968704 QFAXYJCBFRMTON-HKZYLEAXSA-N 463.567 4.136 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1 586998031 GDRBCYNYFXNSIS-DAXSKMNVSA-N 478.368 4.303 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1 587016674 BBRQVHPRZCJTIH-UHFFFAOYSA-N 484.603 4.079 0 1 JIAF FC(F)(F)c1nc(Cl)[nH]c2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc1-2 587018482 DFKUOZFYWDVAKL-UHFFFAOYSA-N 453.833 4.462 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2c1 587176922 WBNIFTOGIWGWTP-UHFFFAOYSA-N 463.494 4.309 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3ccc(OC)cc3I)nc2c1 587179169 RDLMLWQOEVRSDN-UHFFFAOYSA-N 487.091 4.392 0 1 JIAF COC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353990 SLPNAUQQYPLWIB-SHQCIBLASA-N 496.487 4.375 0 1 JIAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369391 GWHBNPVWOMUYJW-NWACYDSMSA-N 460.523 4.343 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CC1 587583112 QHNXNCBIYGLNLO-OZXSUGGESA-N 474.513 4.270 0 1 JIAF CN1CCN(c2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc3n2C)CC1 587595055 OHJDAJBTSXWJCD-IGKIAQTJSA-N 469.541 4.339 0 1 JIAF O=C(c1cc(F)c(Cl)cc1F)N1CCC(C(=O)n2ncc3ccc(Cl)cc3c2=O)CC1 587651049 AFLHFIDTFFWSEA-UHFFFAOYSA-N 466.271 4.174 0 1 JIAF C[C@@H](C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)n1cc(Br)cn1 587654299 RMKMTMCILLWIEF-NSHDSACASA-N 459.250 4.202 0 1 JIAF COC(=O)C[C@]1(c2cncc(Br)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587678350 CJMOZTYLFAFNBZ-MLCYQJTMSA-N 472.152 4.087 0 1 JIAF CNc1nc(N)c([C@@]2(c3ccc(C)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587855995 XHGLXQNTGDGAJL-QKVFXAPYSA-N 461.404 4.803 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(C[C@@H](OC(C)(C)C)[C@@H]1n1cccn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633310 VDRAAYIWIPMGFN-RJESQKRESA-N 497.592 4.356 0 1 JIAF Cc1nc2c(cc1C(=O)O)[C@]1(NC[C@@H]3CC(=O)N(C)c4cccc1c43)c1cc(Cl)ccc1O2 963030522 NVOUAJXIABTJKJ-ZJWNCGCPSA-N 461.905 4.193 0 1 JIAF COc1cccc2c3c(cnc12)CCN[C@H]3c1cc(Br)ccc1O[C@H](C)C(=O)O 963056840 NGUIHTDIVCKMPM-GTJPDFRWSA-N 457.324 4.093 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2cccc(F)c2)(c2cccc(CN3CCC3)c2)N1 963218141 CEYYCHTVKTVWKF-PXJZQJOASA-N 467.544 4.470 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC(NCC(F)(F)F)C1 1772576071 SUALZRSRONPDNT-UHFFFAOYSA-N 470.373 4.417 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)c5ccccc5O)CC4)cc3n2)cc1Cl 1857584228 RQCSRGLEFOAQPR-UHFFFAOYSA-N 492.963 4.340 0 1 JIAF CCOC(=O)C[C@@H]1Oc2ccc([C@@H](Cn3ccnc3)OCc3ccc(Cl)cc3)cc2N(C)C1=O 1857608749 BLTZUEYLEADPAS-XZOQPEGZSA-N 483.952 4.172 0 1 JIAF Cc1ccc(CNC(=O)c2cccc3c2C(=O)c2ccc(N4CCCCC4)cc2S3(=O)=O)cc1 36389425 PEQGIOVWNTUJMB-UHFFFAOYSA-N 474.582 4.293 0 3 JIAF COc1ccc([C@H](C(=O)NC2CCCC2)n2c(C3CCN(C(C)=O)CC3)nc3ccccc32)cc1 199235143 WIMFRVPZEKCTQX-AREMUKBSSA-N 474.605 4.419 0 3 JIAF COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 2489339 HOPXAYQCDAVAJZ-GGAORHGYSA-N 458.599 4.007 0 1 JIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4076103 LKWVFPUIFYBPCF-SCTDOJESSA-N 473.573 4.093 0 1 JIAF COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4F)CC(=O)N23)c1 16043147 ZMCMBNORIGOYGJ-YWEHKCAJSA-N 499.542 4.209 0 1 JIAF biogenic CCCC[C@H]1O[P@@](=O)(OC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 26733046 JGMQXPSFUSTZBV-HUHVNQRISA-N 482.857 4.417 0 1 JIAF CC(C)(C[C@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O 28526912 KGFMFEQQZNKWLP-HHHXNRCGSA-N 463.505 4.482 0 1 JIAF O=C(O)[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 28568232 BAFNRJAFKSSKNK-WOOVXOMTSA-N 494.485 4.476 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@@H](c2ccc(Cl)cc2Cl)O1 28974635 YXTSRTCCQUPCST-MMEWPQADSA-N 458.242 4.061 0 1 JIAF O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCCCCCC1 33862200 JURBIQWNROWBJS-YADARESESA-N 455.551 4.089 0 1 JIAF COc1cc(O)c2c(c1)/C=C/CC(=O)OCc1cccc(c1)COC(=O)CCC[C@H](C)OC2=O 40412144 KIBBPRBUMOGFOV-MPNRVQBSSA-N 468.502 4.320 0 1 JIAF O=P(O)(O)C(O)(CCCCn1c2c(c3ccccc31)CCSc1ccccc1-2)P(=O)(O)O 45496542 CUXGKUZZMJBXED-UHFFFAOYSA-N 497.446 4.128 0 1 JIAF CCCNC(=O)Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O 71332153 DIWKPCFINJPPMC-UHFFFAOYSA-N 466.585 4.462 0 1 JIAF O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccn1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 72114900 QNSSLCCAWQLCRK-ZPAAZFHLSA-N 460.959 4.028 0 1 JIAF COc1cc(C)c(Cl)cc1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@H](c2cccc(O)c2)C1 73162184 GCYCELKVZBWRSS-QFIPXVFZSA-N 471.966 4.366 0 1 JIAF CCCn1cc(C2=NS(=O)(=O)c3cc(I)ccc3N2)c2ccccc21 73294487 YGUJSFNFNCEJTA-UHFFFAOYSA-N 465.316 4.217 0 1 JIAF COc1ccccc1CCNc1nc(NCCCn2ccnc2)nc2cc(OC)c(OC)cc12 82128321 ZTPYEBWJWXMBTM-UHFFFAOYSA-N 462.554 4.009 0 1 JIAF CC(C)[C@@H]1Cn2c(c(NCc3ccsc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206294 MUBDIFWEJMJHOS-KRWDZBQOSA-N 465.406 4.489 0 1 JIAF Nc1ccc(C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1OCCc1c[nH]c2ccccc12 84653435 RZCYGWKMCYPLGQ-QHCPKHFHSA-N 477.948 4.451 0 1 JIAF CS(=O)(=O)CC(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 84670453 DWOBQZTWQMDPBQ-KRWDZBQOSA-N 494.400 4.221 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccncc1 95678703 KEOFNYFHDQHRAV-RXYILKCJSA-N 473.617 4.239 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 95679483 ACRGJWSVOQWLOA-ANSQWYIGSA-N 497.611 4.180 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CC2)CC1 95865059 NMQVXTLAAJECCC-XMMPIXPASA-N 477.580 4.135 0 1 JIAF COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)c(Cl)n1 114345914 JSUHYJIHHCDQHG-CYBMUJFWSA-N 476.924 4.211 0 1 JIAF CCCC(=O)O[C@H]1C[C@]23[C@@H](OC(C)=O)O[C@@H]4OC(=O)[C@H](CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)[C@@H]43 197361157 WASBIDZOBKZSGB-QGWJVJQHSA-N 462.583 4.366 0 1 JIAF CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C\C=C\[C@@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C 253666431 BETWJVSOUGHVOY-HQRFYQEXSA-N 452.591 4.489 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(F)c2)[C@]12C(=O)Nc1ccc(F)cc12 299849769 VAOMZMHLXNKMHQ-SLSDLSHTSA-N 450.441 4.280 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299874428 BJLWNVSYCLAAKL-NIJXNBFTSA-N 498.620 4.446 0 1 JIAF O=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(-n2cccn2)cc1 473136001 MOSNYOSZHXPGSA-UHFFFAOYSA-N 458.587 4.478 0 1 JIAF CC(C)CCOc1cc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2cc1Br 586932256 YBGDVHCYAHRYLP-UHFFFAOYSA-N 456.362 4.261 0 1 JIAF O=C(NCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1)c1cscn1 587028157 LLDVYWQOMZGXTO-UHFFFAOYSA-N 463.416 4.360 0 1 JIAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cccc(S(N)(=O)=O)c4[nH]3)c(Cl)cc12 587078260 MUIWISWSHCNSHZ-LLVKDONJSA-N 461.927 4.063 0 1 JIAF O=C1NCC[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)[nH]c21 587324348 QKUNDYXXEYZTSC-XMSQKQJNSA-N 471.282 4.010 0 1 JIAF CC(=O)N1CCc2c(sc(N)c2[C@@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)C1 587415445 SHLLBBKXRAIXID-SANMLTNESA-N 461.587 4.343 0 1 JIAF CCOC(=O)/C(=C\N(C)C)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572710 QCOXDQWXEIDQBJ-YLSWCFNBSA-N 459.498 4.258 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3OC)c(=O)c3ccccc23)c(O)c1 587666024 XLXXGNCWDPSFTC-UHFFFAOYSA-N 459.502 4.311 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCO)cc2Br)N1 587680201 UAOGKJKAIKZPJO-MLCYQJTMSA-N 459.153 4.345 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cc(F)ccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587720969 USHPIXGVWCLJHI-SBKAZYGRSA-N 456.258 4.042 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587806997 LDWBAZMEXRARGJ-NPMABZOXSA-N 496.373 4.345 0 1 JIAF COc1cc2c(cc1OC)[C@](c1ccccc1)(c1[nH]cnc1C(=O)Nc1ccccn1)N(C)[C@H](C)C2 962618936 CPJDAKUGGJLMAU-KWMCUTETSA-N 483.572 4.243 0 1 JIAF COc1ccc(-c2cc3c(nn2)-c2ccccc2[C@]32NCCc3ccc(C(=O)N(C)C)cc32)cc1OC 962925463 NEGGJCWCNHLBLB-SSEXGKCCSA-N 492.579 4.281 0 1 JIAF COc1ccc(C(=O)C[C@@]2(c3ccc(OC)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963226429 DUKJUBPXHMQUIT-WNJJXGMVSA-N 482.536 4.368 0 1 JIAF O=C(O)CCC[C@]1(c2cccc(Br)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963229290 JUWARBPPLFMWDO-NFBKMPQASA-N 469.335 4.095 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2ccc(F)cc2)(c2ccc(C3OCCO3)s2)N1 963240880 ZPBZVZZCTXNZDU-QFQXNSOFSA-N 476.529 4.372 0 1 JIAF Cc1cccc2c1[C@@H](c1cc(C(F)(F)F)nn1C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905042 UNJJOWPUAXQLFW-AUUYWEPGSA-N 453.461 4.473 0 1 JIAF COc1cc(-c2cn(CNC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1 1772592258 DASDEIHGUYPFGD-UHFFFAOYSA-N 453.506 4.380 0 1 JIAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OC(F)(F)F)cc3)nn21 1772642534 CXOPEXZCBUQYKF-KRWDZBQOSA-N 471.439 4.077 0 1 JIAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCCCC(F)(F)F)c2cn1)c1ccccc1 1772645179 CQTTYNONDDXYLJ-KRWDZBQOSA-N 451.449 4.313 0 1 JIAF COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccccc5)CC4)ccc3n2)cc1OC 1857551532 NLUBTFUNFFEOFA-UHFFFAOYSA-N 475.570 4.497 0 1 JIAF O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 1857562595 ATEBFGWCGSVURN-UHFFFAOYSA-N 495.567 4.233 0 1 JIAF COc1c(O)c(OC)c(OC)c([C@@H]2Oc3c(OC)c(OC)c(OC)c(OC)c3C(C)=C2C)c1OC 2356484769 HERQJJSBUPWBKK-MRXNPFEDSA-N 492.521 4.388 0 1 JIAF CC(=O)[C@@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 2356640906 VPFFDNDJDXYGTG-XOUHFLAUSA-N 452.591 4.466 0 1 JIAF CCCC[C@H](O)[C@H](O)C=CC(Cc1cccc(O)c1)=C(CCCCCCCC(=O)O)C[C@H](O)CO 2356777787 DIBCPXPVQYYRGQ-GMQQYTKMSA-N 492.653 4.258 0 1 JIAF CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@H]2[C@@H](C)CCCC(C)C 2356789659 DOKYBJGKUZNRCU-ZRUOXAPQSA-N 494.713 4.068 0 1 JIAF CCCCC[C@@H](C[C@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O 2356862604 DHSIUDPTOHZOET-VXKWHMMOSA-N 473.590 4.116 0 1 JIAF Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)ccn1 594037 HPHLSPULJKIGAN-UHFFFAOYSA-N 486.037 4.488 0 1 JIAF COc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)cc(OC)c1 4080534 SFTOBNLYEFOELY-GMAHTHKFSA-N 454.910 4.401 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCN(CC)CC 4212582 YUWPARLGPAOXEX-FCHUYYIVSA-N 463.619 4.184 0 1 JIAF CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@@H](C)OC(C)=O)c(O)c1-c1ccc(O)cc1 14721720 BVCXJLUZOSLAAL-CYBMUJFWSA-N 496.468 4.015 0 1 JIAF biogenic O=C(NCCc1c[nH]c2ccccc12)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15959559 FZZQHHUDHASSMN-XNMGPUDCSA-N 460.537 4.478 0 1 JIAF biogenic COc1cc(Nc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)n2C)cc(OC)c1 28564563 KTOLXPZWZAMRET-UHFFFAOYSA-N 460.494 4.153 0 1 JIAF Cc1ccccc1OC[C@@H](CO[C@H](O)C(Cl)(Cl)Cl)O[C@@H](O)C(Cl)(Cl)Cl 31297944 IPVVZYZTTKHXKK-ZMLRMANQSA-N 476.995 4.153 0 1 JIAF in-man COCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1 34662421 JTJSJFTVHFTSNP-CMTIAEDTSA-N 459.675 4.410 0 1 JIAF CC(C)([C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1)S(=O)(=O)c1ccccc1 36242475 RITCCFCLZYDHBX-SSKNPJSMSA-N 459.564 4.175 0 1 JIAF COC(=O)c1c(F)cccc1-c1ccc([C@H](C)NC(=O)C2(NC(=O)CC(F)(F)F)CC2)c(F)c1 38481383 DJQUIJAELZJTLQ-LBPRGKRZSA-N 484.421 4.197 0 1 JIAF Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1 49054917 ISWMSPMQTFQNOK-GMAHTHKFSA-N 460.541 4.381 0 1 JIAF NC1=N[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCC(F)(F)CN12 73313109 BIXBSTCQPHUSBY-DEOSSOPVSA-N 487.432 4.410 0 1 JIAF COc1cc(-c2csc(N3CCC[C@H]3C(=O)NCc3ccc(F)cc3)n2)cc(OC)c1OC 82195507 HFGSIFORTXRNDU-IBGZPJMESA-N 471.554 4.260 0 1 JIAF O=C(N[C@@H]1CCc2ccccc21)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82218907 LURXWYFCGNXGQG-QLBJFCOMSA-N 458.558 4.316 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95686909 TVFIPTUYDRXCGZ-YZIHRLCOSA-N 496.652 4.224 0 1 JIAF CO[C@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95899056 OEVRCWMHWGKQED-PMAPCBKXSA-N 465.997 4.477 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)[C@@H]1CCc2nc(N)sc2C1 103251728 VITUDJAVASFPKN-XMMPIXPASA-N 491.705 4.489 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1ccccc1N 114099846 YLEXEPUHZLIRNH-GOSISDBHSA-N 460.018 4.494 0 1 JIAF O=S(=O)(N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21)C(F)(F)F 148544962 PWWAGGVXKMMQGN-OAHLLOKOSA-N 452.454 4.100 0 1 JIAF NC(=O)c1nn(-c2cccc(O)c2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 150181272 HSSKYXUBMXHECK-UHFFFAOYSA-N 458.905 4.348 0 1 JIAF CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168420864 FMEZYVUBTWMRLC-CIAFKFPVSA-N 488.470 4.454 0 1 JIAF CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)N5CCCCC5)c4)nn23)cc1 169306662 GKWRVRGTHDCVSU-UHFFFAOYSA-N 460.559 4.093 0 1 JIAF C[C@H]1C[C@@]2(CCN1[C@@H]1CCCC[C@@]1(O)c1cccc(F)c1)C(=O)NC[C@@H]2c1ccc(F)cc1 169361871 FEJOUUANXZMYSD-WNJKSFANSA-N 454.561 4.479 0 1 JIAF CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@@]13C[C@@H](C[C@@H]2OC(=O)c1ccccc1)C(C)(C)O3 169519994 XSWSSYWEAQFCIP-QWAQPHPOSA-N 458.551 4.081 0 1 JIAF CC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F 201143930 ULMWTWZNZCMXEA-OAHLLOKOSA-N 484.526 4.411 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(C)cc3)CC(=O)[C@@H](C)[C@H]2c2ccc(C)cc2)CC1 299846430 PVRNAJAWPSTRIO-ATILKMQGSA-N 491.632 4.297 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)Cc2ccccc2OC)C1 299879519 KUPUKYZPDIXENP-IZXSZHORSA-N 470.654 4.451 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 299881246 NQMBTLBWQQMNOX-DSMCRSQUSA-N 471.550 4.499 0 1 JIAF C[C@H]1[C@H](Nc2ncc(C(=O)N3CCOCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 299881715 OMNDDZYDAPZLSF-UAMLPYHUSA-N 465.554 4.007 0 1 JIAF N[C@H](Cc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(Br)cc1 586998095 XFMLUDMSUBIAKG-SNVBAGLBSA-N 474.982 4.488 0 1 JIAF O=C1C[C@H](Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)c2c(Br)cccc2O1 587002933 IBJMSEUSRJOCAW-QMMMGPOBSA-N 480.112 4.422 0 1 JIAF CC1=C(c2ccc3nc(CCn4nc(C(F)(F)F)c(Cl)c4C4CC4)[nH]c3c2)NNC(=O)C1 587117420 RVEBBOKLNVRMNS-UHFFFAOYSA-N 464.879 4.307 0 1 JIAF O=C(O)c1cc(Br)cc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c12 587117877 HHJHRBADGSFFLW-UHFFFAOYSA-N 482.054 4.244 0 1 JIAF N[C@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(Br)cc1F 587144497 MWBVTIKUWFFQLP-SNVBAGLBSA-N 495.521 4.360 0 1 JIAF Clc1ccc(I)cc1-c1nc2cc(I)cnc2[nH]1 587183617 ZIICSPWCJIXQBN-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF COc1cccc(-c2cc(-c3cc4c(=O)n(C)c(=O)n(C)c4n3C)nc3c2oc2ccccc23)c1 587363188 RFUPKGXWEXESNN-UHFFFAOYSA-N 466.497 4.213 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2c(Cl)ccc(F)c2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424536 OZMMWBDGLGJNJR-VERVWZFWSA-N 467.276 4.306 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)cc(OC)c1OCC(=O)O)CC2=O 587458895 UXKVUSHGWNYMSZ-KRWDZBQOSA-N 465.296 4.286 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1=O 587590410 ZYKYRRQDGFAPDB-WXVAWEFUSA-N 471.465 4.287 0 1 JIAF CCOc1ccc(-c2nn(C(=S)NCCc3ccccn3)c(=O)c3ccccc23)cc1OCC 587671025 NUZABXJSOHRUPX-UHFFFAOYSA-N 474.586 4.221 0 1 JIAF CCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(Br)cc21 587685318 QRXMUCDJKUACRW-OVWNDWIMSA-N 468.164 4.495 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(OC)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587805723 HKSPBFYPWXKRQP-MCMMXHMISA-N 466.347 4.336 0 1 JIAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21N[C@H](C(=O)O)Cc2cccc(F)c21 962897844 NRHHEJMJJXFYHZ-SKNNVZSRSA-N 467.581 4.411 0 1 JIAF COc1ccc([C@@]2(Cc3ccncc3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963149952 PPRBILAZBLMOKP-CPJSRVTESA-N 481.574 4.279 0 1 JIAF Cc1ccc(CC[C@]2(c3cccc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963226118 XPEJHHJNVDYKHG-WCYRKSIYSA-N 474.992 4.006 0 1 JIAF O=C(N[C@@H]1CCCc2ccccc21)C1CCN(C2=CN3[C@@H](C=C2)NN[C@@H]3c2ccc(Cl)cc2)CC1 1772590728 RHZUQRQEDHOMCD-PVHODMMVSA-N 490.051 4.392 0 1 JIAF Nc1oc2c(-c3ccnc(C(=O)N4CCOCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1 1857653577 DBKMGZXCLXCCAI-UHFFFAOYSA-N 467.888 4.481 0 1 JIAF O=C(NCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cc(Cl)ccc1O 1857655543 XPSQIEOSXGTPTM-UHFFFAOYSA-N 451.331 4.430 0 1 JIAF CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(NCC4CC4)n3)s2)CC1 1857655801 VAFXPFGCBYWKFF-UHFFFAOYSA-N 483.663 4.302 0 1 JIAF Cc1cnc(/C(=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)c2ccccc2)[nH]1 1857760395 ZVUKBXGAGIJDMW-YSBOMUIGSA-N 464.525 4.093 0 1 JIAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]35CC[C@@H]3[C@](C)(CO)[C@H](O)[C@H](O)C[C@]3(C)[C@@H]5CC=C4[C@@H]2[C@@H]1C 2356331045 USGUPWQQAXUJCO-GEUCTWSMSA-N 472.666 4.397 0 1 JIAF C[C@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@@H]3[C@@]2(C)O)OC1(C)C 2356599894 PYYCTSSONOEHSO-GKIILZBQSA-N 460.655 4.476 0 1 JIAF CC(C)(CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21)C(=O)O 12358388 ZFPANAVPFNNBNO-JOCHJYFZSA-N 469.534 4.158 0 1 JIAF CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1 13647898 CHYRHTDWXRVJMJ-UHFFFAOYSA-N 495.628 4.384 0 1 JIAF O=C(c1ccccn1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2ccc(-c3ccccn3)cc2)c1=O 25434831 PKOARNYERXEJKH-GGAORHGYSA-N 477.568 4.177 0 1 JIAF biogenic COc1cc(CC2=C(O)[C@](CCc3ccccc3)(C(=O)NCC(C)(C)C)OC2=O)cc(OC)c1OC 26845825 JMVPRQDCDZMBLQ-MUUNZHRXSA-N 497.588 4.158 0 1 JIAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3)nnc2c1 28702867 JWNSXXDXAWRFHJ-UHFFFAOYSA-N 481.604 4.253 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1N1C[C@H](C)N[C@H](C)C1 35850402 CSWBSNSTYUDGBJ-HDICACEKSA-N 469.582 4.489 0 1 JIAF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1)C(F)(F)F 35985712 IHLMQHFPWQMCHB-HNNXBMFYSA-N 497.535 4.470 0 1 JIAF in-vivo COc1cccc([C@@H]2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)c1 38142016 OORSLHKFXBBNQN-DEOSSOPVSA-N 468.557 4.142 0 1 JIAF Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(OCCF)n3)n2)oc1C 45261172 SERFARPYHPYNFP-UHFFFAOYSA-N 473.574 4.171 0 1 JIAF N=C(N)c1ccccc1N[C@@H](C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccccc1 64527184 WSARIJDNTHQTSQ-RUZDIDTESA-N 499.596 4.077 0 1 JIAF CCN[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 88261171 GNJHQCWYJKQCIT-JWQCQUIFSA-N 477.070 4.299 0 1 JIAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1ccccc1)O2 95700078 ZJAVDKAJIVGZAE-SWYRRKHMSA-N 487.600 4.049 0 1 JIAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCCC1 95869061 BAFMJUVBHVPYCC-XHZCKAMJSA-N 483.612 4.308 0 1 JIAF NS(=O)(=O)c1ccc(-n2c(/C=C/c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 96928938 UAWLXGUUZYIOAK-XNTDXEJSSA-N 463.584 4.144 0 1 JIAF c1cc2cc(-c3cnc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)cn3)[nH]c2cc1C1=NCCCN1 103251408 CQNKZTGFAFTWBH-UHFFFAOYSA-N 474.572 4.253 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104267833 ZZOBKAKIAWVEQU-PKTZIBPZSA-N 467.029 4.247 0 1 JIAF CC1(C)C(=O)N(C2[C@@H]3CC4C[C@@H]2CC(C(=N)N)(C4)C3)C[C@@H]1COc1ccc(C(F)(F)F)cn1 113590585 DIFGDVMRNDYUGR-KFZQYPFVSA-N 464.532 4.095 0 1 JIAF COc1cc2c(Nc3cc(F)c(Br)c(F)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 114821858 FBKDSVZIPCLRHF-CYBMUJFWSA-N 495.324 4.132 0 1 JIAF Cc1csc2c(-n3nc(Nc4ccc(OCCN5CCCC5)cc4)nc3N)nc(Cl)nc12 137631180 GTXOGZFFTJTKAX-UHFFFAOYSA-N 470.990 4.034 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 169289950 MQZAVTQSNLATIC-AHUVFLDBSA-N 477.645 4.117 0 1 JIAF O=C(N1CCC(Cc2ccccc2)CC1)n1cc(C(O)(c2ccccc2)c2ccccc2)nn1 198030589 WKFAULJTANEMGJ-UHFFFAOYSA-N 452.558 4.485 0 1 JIAF COC(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)[C@@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1 204984957 DKAAOUNPDWBHMQ-HHHXNRCGSA-N 485.024 4.472 0 1 JIAF CCCCCCC[C@H]1O[C@@H]1[C@@H](OC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C 205630692 KMRWXBCFRLDGCG-YSTOQKLRSA-N 468.635 4.340 0 1 JIAF COc1cc([C@@H]2c3cc(OC)c(O)cc3[C@H]3Oc4c(C(C)=O)ccc(O)c4C[C@H]3[C@@H]2CO)ccc1O 238750800 XZPJIKDTGKEUQH-TUNJNWRGSA-N 492.524 4.070 0 1 JIAF C[C@@H]1[C@@H](NC(=O)c2cc(O)nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc23)CCC[C@H]1C 253530829 CRISQOXIFWSOCC-VWXURSGXSA-N 459.612 4.058 0 1 JIAF CC1(C)C[C@H](O)[C@@]2(CO)[C@H](C1)C1=CC[C@H]3[C@](C)(CC[C@H]4C(C)(C)[C@H](O)CC[C@@]43C)[C@]1(C)[C@@H](O)[C@@H]2O 255231348 MBKUYULYIBPFSF-MSFJUWSYSA-N 490.725 4.054 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CCc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 299875281 CSJNPBTWTJBWQG-YMPZKCBVSA-N 496.585 4.176 0 1 JIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3c(Cl)ccnc3[nH]2)CC1 586924854 AEGIWYUDTSWDHV-UHFFFAOYSA-N 476.986 4.452 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Cl)ncc(F)c4[nH]3)cc2)cc1 586944006 DTCYSZJQNBFJQI-UHFFFAOYSA-N 458.902 4.099 0 1 JIAF COc1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cc1Cl 586951658 TXFBUWJBXXJGGI-UHFFFAOYSA-N 456.749 4.095 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 587043994 XCFMXDPZDMPQOJ-INIZCTEOSA-N 476.352 4.310 0 1 JIAF Nc1ccnc2[nH]c(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)nc12 587237731 NVILUXLCCCBNGR-UHFFFAOYSA-N 455.518 4.085 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589713 QGHLZSRHXLWKHT-ATIYNZHBSA-N 459.454 4.302 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(=O)NC2CC2)(c2ccc(Cl)cc2)N1 587704063 RRIRPDHQZHZBQQ-IPQOISQHSA-N 479.777 4.257 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)C[C@@H](c3ccccc3)[C@H]2n2cncn2)N1 587757630 HECJZQMWWZFXQJ-SGUSRJAOSA-N 469.358 4.297 0 1 JIAF CCO[C@H](C)n1cc(I)c([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)n1 962640469 RAGTUAWJOXGCMA-RDXCRGQUSA-N 485.366 4.026 0 1 JIAF C[C@@]1(CC(=O)Nc2ccccc2Br)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962657496 BVDKTVVMAKQILR-RPWUZVMVSA-N 482.378 4.340 0 1 JIAF COc1c([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc(I)c1F 962764328 LQDXXVWQHNLACN-HIFRSBDPSA-N 479.211 4.174 0 1 JIAF Cc1sc2c(c1C)CCN[C@@H]2c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O 963026920 PKUHRFJHMWSGPF-XMMPIXPASA-N 485.657 4.243 0 1 JIAF COc1ccc([C@]2(c3ccccc3)NCCc3cc4cccc(OC)c4nc32)c(OCC(=O)N(C)C)c1 963033853 KHVJFEUIBAUHMB-PMERELPUSA-N 497.595 4.157 0 1 JIAF Cn1ccnc1[C@@]1(c2cccc(F)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963446263 JABRPJFQHBVDBR-PWUYWRBVSA-N 494.526 4.484 0 1 JIAF CCNC(=O)c1cc(C)c(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(C)c1 1772631989 KRBUSUNBGKHTCC-UHFFFAOYSA-N 484.608 4.054 0 1 JIAF COc1c(Br)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 1857558593 LLFBPNMSLVUHNP-HNNXBMFYSA-N 494.407 4.347 0 1 JIAF COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1 1857558865 VFIBKFYREPIWPF-QHCPKHFHSA-N 483.568 4.281 0 1 JIAF COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C[C@H]3CCCO3)c2=O)cc1 4238704 QHKSTJMBLGQERY-LJQANCHMSA-N 464.909 4.487 0 1 JIAF O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 13476874 AYZOLQXFBNCUDR-XMMPIXPASA-N 474.538 4.066 0 1 JIAF C[C@H](NC(=O)[C@@H](NC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1)c1cccc(Br)c1 13489421 CYHCXTJUTDNJEJ-BTYIYWSLSA-N 494.393 4.473 0 1 JIAF CCOC(=O)CN(C)Cc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)cc1Cl 13814830 WEHCGVXGVWPFOC-PKNBQFBNSA-N 489.037 4.358 0 1 JIAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1 29125730 UVSUXUHBOZNUDW-UHFFFAOYSA-N 459.011 4.145 0 1 JIAF CCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)Nc2cccc(C)c2)CC1 37653101 XQQDLTASGBOYGN-XYOKQWHBSA-N 478.637 4.495 0 1 JIAF Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(I)ccc21 40422789 WEZGTMJXSVLNML-UHFFFAOYSA-N 468.250 4.096 0 1 JIAF O=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)[C@H]1COC(c2ccc(Cl)cc2)=N1 49071145 JNPDCWRUTYMDGN-XMMPIXPASA-N 487.947 4.234 0 1 JIAF COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Br)cc2)[nH]n1 58541328 GVKFWTGEEUSASP-QAPCUYQASA-N 488.382 4.009 0 1 JIAF O=C1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 66075733 AHHJEWZLXMNTAE-QTSJQLFVSA-N 460.618 4.262 0 1 JIAF Cc1cccc(C(=O)c2c(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3C)ccc3ccccc23)c1 72106373 CQIOUTZTLQCTKT-UHFFFAOYSA-N 488.565 4.353 0 1 JIAF CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@H](CO)[C@H](O)CO)c(C)c1 72125121 TZIHYDHQTTVVKQ-MVNQZMKCSA-N 488.665 4.288 0 1 JIAF CC[C@@H]1Cn2c(c(NCc3ccc(OC)cc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207284 ORNRMBHDECSDIX-OAQYLSRUSA-N 456.546 4.036 0 1 JIAF CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccnn3C)cccc2C1=O 95665596 ZVYISTCWUKLPHO-HXUWFJFHSA-N 496.011 4.069 0 1 JIAF COc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)NC4CCCC4)CCCCN3[C@H]2CO)cc1 95875602 UFGSLIIBFIKYGC-OBDYRVMHSA-N 463.622 4.239 0 1 JIAF CN1CCC(c2ccc(Cc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1 96169576 NXVJLNVVFHAROL-UHFFFAOYSA-N 460.603 4.200 0 1 JIAF COc1cc(OC)c2c(c1)c(C(=O)N[C@H]1C(C)(C)[C@@H]3CC[C@]1(C)C3)c(C)n2CCN1CCOCC1 102176704 BMYHCXBZNSSQFT-LENDJVGKSA-N 483.653 4.244 0 1 JIAF COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@@H]5[C@H]13)CC2 169298118 ZFZHYNHHVLSRHQ-CWULOMBCSA-N 455.595 4.148 0 1 JIAF CCNC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709653 JXOXZWITUNUCSR-DJPFJPOOSA-N 460.525 4.153 0 1 JIAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 169712736 QPDSOWDVJDYVDL-DLBZAZTESA-N 450.322 4.055 0 1 JIAF CCN1C(NCCCOC(C)C)=N[C@H](CCc2ccccc2)[C@@H](C(=O)NCCCOC(C)C)[C@H]1C 195343946 BQCPIVFXMJXKFT-ARMFNRFLSA-N 488.717 4.020 0 1 JIAF Cn1cc([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(F)c(Cl)c2)cn1 205047369 LUIULAVBGMWPRU-QHCPKHFHSA-N 494.958 4.266 0 1 JIAF Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3Sc3cccc(O)c3)n(-c3ccccc3)c(=O)c12 209024526 NGZQIEWQLIAQMG-INIZCTEOSA-N 485.573 4.196 0 1 JIAF COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@]12c1ccc(OC)cc1 299813336 VDWGQTJVRLIABS-FQFFBEATSA-N 474.509 4.386 0 1 JIAF O=C1C(=O)N(C[C@@H](CO)NCCCCCCNc2ccnc3cc(Cl)ccc23)c2ccccc21 299826348 GYIHPZWNZMHFFF-IBGZPJMESA-N 480.996 4.041 0 1 JIAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)cc1Cl 473158360 WDSDCADUXDBTFF-SFHVURJKSA-N 482.799 4.415 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ncccc2C(F)(F)F)C3)c1 473179522 LXIQPKJCVPKZCM-GJYPPUQNSA-N 457.456 4.062 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3c(Br)cnc(Br)c3[nH]2)C(F)(F)C1 587132740 UMTFWGREMZHPRX-ZETCQYMHSA-N 482.123 4.453 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Br)cnc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587238845 GRZRTVXFKJTFDN-VQZRKKFQSA-N 451.365 4.275 0 1 JIAF C[C@@]1(COc2ccccc2OCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351279 TYROUEGBCRXBPV-NOZRDPDXSA-N 452.434 4.191 0 1 JIAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1C 587581082 KAJXYKYLBSTCJB-MOADCYBESA-N 493.560 4.148 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc(Br)c(Br)n2C)N1 587680977 JVNZAZYPMMGOEH-KSBSHMNSSA-N 481.989 4.470 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587734900 SLOUZZPHHDOKHC-XMHCIUCPSA-N 463.322 4.341 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(C)C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587795631 RTBKUZILBMDVMT-LFVRLGFBSA-N 478.358 4.285 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O 587859517 XUCIRFUPUGGRRP-DIFFPNOSSA-N 458.342 4.170 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C(=O)c3cc(O)ccc3O[C@H]1c1cccc(O)c1)N(C)[C@H](C)C2 962618783 CFLRVMWWVORKBX-BLCUMICNSA-N 461.514 4.203 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cccs2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645016 RWELXUPOZFHWQZ-CUNXSJBXSA-N 460.599 4.261 0 1 JIAF COc1cccc([C@]2(C[C@H](C(=O)O)c3ccc(F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962763446 KNJJWHPXTGVWDR-YBXDKENTSA-N 467.468 4.074 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2C2(CCN(C(=O)c3ccc(F)cc3)CC2)N1 962918979 JICNSWWWFCTMGC-DEOSSOPVSA-N 476.504 4.054 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)N1C(=O)c1ccc(Cl)cc1 963021805 RMOLEEIPFVDELM-HFZDXXHNSA-N 471.900 4.169 0 1 JIAF CNC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)CC3)cnc2N)cc1F)c1cccc(Cl)c1 1772643394 SISKGHBHIMUBBC-YIFZBPKDSA-N 498.002 4.227 0 1 JIAF C[C@H]1CN(C(=O)c2ccco2)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N1C(=O)C1CC1 1857758337 SNISVGQABMWICJ-INIZCTEOSA-N 464.543 4.142 0 1 JIAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2nccnc12 1911570662 QYQKUDXBZIVCDC-HCUHUEOSSA-N 457.555 4.349 0 1 JIAF CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2[C@H](C)CCCC(C)C 2356789657 DOKYBJGKUZNRCU-VVGSSPDSSA-N 494.713 4.068 0 1 JIAF CO[C@@H]1C[C@H]2[C@@](C)(C3=C1[C@H](O)NC3=O)[C@@H](OC(C)=O)C[C@H]1[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C 2356807746 YBRYMRYKSGHURW-HWFXZXCXSA-N 473.654 4.357 0 1 JIAF CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 2153991 OKOQIAFXZBJNDQ-ATIYNZHBSA-N 475.589 4.450 0 1 JIAF biogenic COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 2492005 DRTJGDDFMBPSLW-XMMPIXPASA-N 480.605 4.249 0 1 JIAF O=C([C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F)N1CCOCC1 4056084 NVQCGJCSKRWVSE-IEBWSBKVSA-N 467.722 4.192 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCN1CCOCC1 4212437 ATUIZUFZKRMGCI-LEWJYISDSA-N 484.410 4.051 0 1 JIAF CCOc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)NCc2ccccn2)c1 9615212 YDJLCPJWSMSROB-LVXARBLLSA-N 458.518 4.180 0 1 JIAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)c3cccc(F)c3)C[C@H]1C(=O)N2 25208514 OPWRAJLOTPMQRD-QFIPXVFZSA-N 493.922 4.074 0 1 JIAF biogenic COc1ccc(OC[C@H](O)CN2CCC(N(C(=O)c3ccc(OC)cc3)c3ccccc3)CC2)cc1 26160726 JQOSVHLPEYZCRY-RUZDIDTESA-N 490.600 4.255 0 1 JIAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1 26273890 HHYYEIOCNVJDLA-ZODMCCGTSA-N 453.627 4.463 0 1 JIAF COC(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1 26499347 MJHIYHMPOJDFSJ-GPXNEJASSA-N 493.604 4.410 0 1 JIAF O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1CCCCC1 27644017 XOQQNLADSWFUQE-UHFFFAOYSA-N 472.077 4.394 0 1 JIAF COc1ccc2nccc(-n3ncc4c3CC[C@H](NCc3ccc5c(c3)NC(=O)CS5)C4)c2c1 28703204 OHYUCHBMOYNPLB-SFHVURJKSA-N 471.586 4.120 0 1 JIAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F 29123396 BSABALWHQCEFNU-PMACEKPBSA-N 464.484 4.186 0 1 JIAF CN1CCC(N(C)C(=O)[C@H]2CN(S(=O)(=O)c3cccc4c(Cl)cccc34)c3ccccc32)CC1 49047148 VCTMDBUJYNNLFY-QFIPXVFZSA-N 498.048 4.338 0 1 JIAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCC[C@H]3CCCCN3C)cc2c1=O 64361668 SLWSCROOPGAFDQ-OAQYLSRUSA-N 485.028 4.199 0 1 JIAF COc1ccc(CNc2nc(N(CCN(C)C)Cc3ccccc3)nc3c2NCN3C(C)C)cc1 70719185 WVGOFRJYVURKSJ-UHFFFAOYSA-N 475.641 4.263 0 1 JIAF C[C@@H]1CN(c2nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3)c3ccccc3n2)CCN1 84634172 NWYRPAXTBAYAHR-GOSISDBHSA-N 470.552 4.431 0 1 JIAF COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(C)c4)C3)n2)cc(OC)c1OC 84634609 OZNRQZFKHOJXCQ-FQEVSTJZSA-N 491.592 4.087 0 1 JIAF CCCNC(=O)N1CC2(CCN(CC3CCCC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95666560 FOAAEBUXLXWFDR-XMMPIXPASA-N 482.669 4.179 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2 95691301 HECXZILGRZYZSJ-FIKGOQFSSA-N 487.563 4.184 0 1 JIAF O=S(=O)(c1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95875680 YJFCQCPZICPJOQ-GMQQYTKMSA-N 480.605 4.106 0 1 JIAF O=C(Nc1cc(-c2ccncc2)nn1CC(F)(F)F)[C@H](Cc1ccccc1)NCc1cncs1 96284449 GVFUZJXZIYAQAP-FQEVSTJZSA-N 486.523 4.304 0 1 JIAF CC1=N[C@@H]2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccc(F)cc3)C[C@H]2O1 96284547 WDPTXUVLMFMBCH-FYYLOGMGSA-N 450.489 4.222 0 1 JIAF O=C(O)CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@@]1(c1ccc(F)cc1)CO2 100756638 VFXVPEFNCAQRIE-VLUFTHEPSA-N 491.556 4.170 0 1 JIAF CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)[C@@H](C)N2CCSCC2)[C@@H]1c1ccccc1 169332019 LIIJRQRLWNVHMV-NNNLEQTPSA-N 482.646 4.306 0 1 JIAF C[C@@]1(c2sc(-c3ccnc(-c4ccccc4)c3)cc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(N)=N1 217749885 KBPPPKWKTMOHMZ-XZOQPEGZSA-N 488.034 4.290 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(CN3C[C@H](C)O[C@H](C)C3)cc2)ncc1F 221306836 BAJZGHBNJWWTFI-RQXXJAGISA-N 471.577 4.379 0 1 JIAF CCN1C[C@@H]2[C@@H]3CN(CC)[C@@H]4C[C@]3(C(=O)Cc3ccccc3)[C@@H]1C[C@]24C(=O)Cc1ccccc1 299846968 OBAJZHBDYHCGPN-PCHXTPKASA-N 456.630 4.031 0 1 JIAF NS(=O)(=O)c1cccc2[nH]c(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)nc12 587030453 DSWPZOXFRAANBR-UHFFFAOYSA-N 472.979 4.333 0 1 JIAF CN(C)CCOc1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587168478 XNTLPPTXBUGKHO-UHFFFAOYSA-N 460.556 4.172 0 1 JIAF Cc1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2c1 587177107 PNKJDSYOEMBPSQ-OKILXGFUSA-N 478.547 4.235 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5n[nH]c6c(F)cccc56)nc4c3)cc2)CC1 587177668 SPNFJTSNTFUFTD-UHFFFAOYSA-N 483.551 4.245 0 1 JIAF CC[C@H](c1nc2ccc(Br)c(O)c2[nH]1)n1cc(I)c(C)n1 587184507 AKMRFPPRTZLKHZ-LLVKDONJSA-N 461.101 4.140 0 1 JIAF CC(C)(C)OC(=O)N1CC2(C1)C[C@]1(CO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341370 WKUNGZOZVULQJL-NBGIEHNGSA-N 455.482 4.039 0 1 JIAF CCOC(=O)[C@]1(c2c(C)nc3ccccn23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341496 WYRXWWOJGQUAID-GJZUVCINSA-N 460.461 4.305 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@]1(O)CC[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]31C)O2 587405988 ZRFHJQCGSWYMTR-MIXOTVJCSA-N 497.676 4.408 0 1 JIAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CCCN1C(=O)[C@@H]2[C@@H](N=CN2C)N(C)C1=O 587627707 JBPPDCDREUKIOO-IRXDYDNUSA-N 489.420 4.009 0 1 JIAF O=C(c1cn2cc(Br)ccc2n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654292 RJTJQBOFCZCHBN-UHFFFAOYSA-N 481.256 4.440 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCN2CCC(N)CC2)(c2ccc(Cl)nc2)N1 587704597 JUFRVPNHOUTVPO-FPTDNZKUSA-N 481.841 4.228 0 1 JIAF Cn1ccnc1[C@@]1(c2ccccc2Cl)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962706059 WEAZXQXIYOAZHE-XLIONFOSSA-N 453.823 4.122 0 1 JIAF NC(=O)N1CCc2sccc2[C@]12c1cccc(N)c1C(=O)c1cccc(NC(=O)c3ccccc3)c12 962710004 LAXZSMKIMZSVCT-MUUNZHRXSA-N 494.576 4.356 0 1 JIAF Nc1cccc2c1[C@]1(C[C@@H]2O)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963005070 GJYKDIUXNQZRAE-UMTXDNHDSA-N 487.943 4.236 0 1 JIAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)N1C(=O)c1ccc(Cl)cc1 963021808 RMOLEEIPFVDELM-QFQXNSOFSA-N 471.900 4.169 0 1 JIAF COC(=O)c1ccc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1I 963113255 QICKZYKLPOTTHI-KXBFYZLASA-N 451.279 4.327 0 1 JIAF C[C@H](NC(=O)C1CC1)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@@H](O)C2)cc1 1772584973 LEVAWBGDUZEKER-SWDVRCMSSA-N 456.533 4.357 0 1 JIAF C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(F)c(Cl)c4)cn3)CC2)n1 1857542770 MQYFZTTVRWOWNS-BLLLJJGKSA-N 460.872 4.239 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@H]2[C@@]1(C)CO 2356807655 XZOGWFNSIWMILU-ISGNWGEISA-N 467.562 4.152 0 1 JIAF Cc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)c2ccc(F)cc2)cc1 95566526 HRWMYGZDJUTGBF-DHLKQENFSA-N 453.535 4.365 0 3 JIAF COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 95569307 CRJAQKKMPDUEKB-ZRFNAWPJSA-N 458.610 4.217 0 3 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)cc(OC)c1 772465 PFVHAFXYUFRBSZ-GGAORHGYSA-N 454.910 4.401 0 1 JIAF CC1CCN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)CC1 4793218 OQOZAGVTHHYMOT-SVBPBHIXSA-N 472.633 4.327 0 1 JIAF N=C(Nc1cccc(I)c1)Nc1cccc(I)c1 13733762 GWSPHFNZKHLAFX-UHFFFAOYSA-N 463.060 4.355 0 1 JIAF C[C@H](C(=O)NCCc1ccc(Cl)cc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15953978 LZECHPMLZQBWAY-PWECECGKSA-N 499.398 4.258 0 1 JIAF biogenic COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccccc2CN(C)C)c1=O 25412295 SZQRWAXRCSNXNH-CTNGQTDRSA-N 472.589 4.237 0 1 JIAF biogenic CCO[C@](C)(COC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1)c1ccccc1 27562354 IVTQCKMRNFHXKP-AREMUKBSSA-N 466.582 4.167 0 1 JIAF Cc1ccccc1N1CCN(C[C@H](O)COc2cccc(C(=O)CCc3ccccc3)c2)CC1 28636586 SQAMLCUZFXAOIV-SANMLTNESA-N 458.602 4.372 0 1 JIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2c1nc(C)n2C 29473930 UZGBUPWBTBTCOF-UHFFFAOYSA-N 453.554 4.326 0 1 JIAF CC(C)CN(CCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)CC(C)C 38577964 XAKJXZQHAJEJKS-UHFFFAOYSA-N 493.700 4.459 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccc(F)cc3)cc2)s1 45190730 LIKMDVPEYKEAAG-UHFFFAOYSA-N 473.639 4.218 0 1 JIAF O[C@H](CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1F 64549464 LLFZUKMTOZHVQK-HXUWFJFHSA-N 478.593 4.496 0 1 JIAF O=C(CCN1CCCCC1)Nc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1 66105209 NAAMMAQETSMMJD-UHFFFAOYSA-N 462.575 4.363 0 1 JIAF CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21 72114139 FMADXGQIHYZRHF-IBGZPJMESA-N 466.921 4.496 0 1 JIAF COc1cc2nc(NCCCCNC(=O)c3ccoc3)nc(NCc3ccccc3)c2cc1OC 82118479 JVUASINFBQPLNS-UHFFFAOYSA-N 475.549 4.474 0 1 JIAF Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)c1 84709107 CJZPSAUNXCTKFN-FQEVSTJZSA-N 454.458 4.272 0 1 JIAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccccc1 95598791 FHRVLXHWRIRKLN-WOVHNISZSA-N 484.662 4.155 0 1 JIAF CN(C)S(=O)(=O)Nc1cc(-c2cnc3ccc(-c4ccnc(C(F)(F)F)c4)cn23)cnc1Cl 113756467 GNNRQHDJZBRNER-UHFFFAOYSA-N 496.902 4.349 0 1 JIAF O=C(O)[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1 114710532 HUCHWELOJVPJJB-IBGZPJMESA-N 452.599 4.057 0 1 JIAF COC(=O)[C@@H]1CCCN1c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114765674 BGICBRZXELXBRK-DEOSSOPVSA-N 466.626 4.288 0 1 JIAF O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1ccc2ccccc2c1 117047043 FVLORDCDXZPYEU-UHFFFAOYSA-N 463.501 4.066 0 1 JIAF O=C(C[C@@H]1C/C=C\CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 169289638 VJOZJBFMGBVMBJ-PXQIAROHSA-N 468.981 4.493 0 1 JIAF COCCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169696660 OWCRQTNJUZKZEH-GOTSBHOMSA-N 476.529 4.255 0 1 JIAF COCCOc1ncccc1[C@@H]1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169696992 BGUYTVKMPNZEKQ-JOCHJYFZSA-N 474.521 4.062 0 1 JIAF C[C@@H](Oc1cc(-n2cnc3ccc([C@H](O)CO)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F 230567402 WIPDUPHQJFNYSS-KZULUSFZSA-N 491.491 4.370 0 1 JIAF O=C(NCC(=O)N1CC[C@@H](N[C@H]2CC[C@@H](c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1 254085998 CDKNIMJRBVGTLI-WTIAFYNJSA-N 473.539 4.352 0 1 JIAF CCOC(=O)c1cc(Br)c2nc(-c3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)[nH]c2c1 586935058 GCDFBGCZGLYJLT-LBPRGKRZSA-N 480.384 4.246 0 1 JIAF O=[S@](CCCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(Br)cc1 586958717 HTNLJKFZKOAYSR-AREMUKBSSA-N 467.698 4.480 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(Br)c(O)c2[nH]1 586984114 HWUMKGOYHKAIOV-AWEZNQCLSA-N 453.134 4.213 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(Cc3csc(NC(=O)c4cccc(O)c4)n3)nc2c1 587019949 UHNOZWTVBXIDKL-UHFFFAOYSA-N 487.335 4.117 0 1 JIAF CN1CCN(c2ccc3nc(-c4ccc(CNC(=O)OC(C)(C)C)nc4C4CC4)[nH]c3c2)CC1 587231816 GATQZNBSPOJQGY-UHFFFAOYSA-N 462.598 4.279 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240336 STXBBDWWIDCJMF-XTIXSBCISA-N 455.534 4.443 0 1 JIAF C[C@]1(COc2ccccc2OCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351280 TYROUEGBCRXBPV-UKILVPOCSA-N 452.434 4.191 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(CCC(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587497831 GYLVDLBIMJHIMQ-QFIPXVFZSA-N 456.457 4.354 0 1 JIAF CS(=O)(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543917 CTBATYQTZFITDQ-KNQAVFIVSA-N 478.444 4.313 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3nn(CC)cc3Cl)c(=O)c3ccccc23)cc1OCC 587668145 BJTRPGGZSIWBJT-UHFFFAOYSA-N 466.925 4.419 0 1 JIAF CCOc1ccc(-c2nn(-c3ccc(F)cc3S(C)(=O)=O)c(=O)c3ccccc23)cc1OCC 587671158 KTTSGZWHIVSUSL-UHFFFAOYSA-N 482.533 4.393 0 1 JIAF Cc1ccc2c(c1Br)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587687576 VKRVKANAXWYQCX-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587728474 SKAHNBLGJYUOJI-LAJNKCICSA-N 452.295 4.027 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1csc(N2CCOCC2)n1 587861845 WUOMZYSOUURREX-UHFFFAOYSA-N 453.351 4.237 0 1 JIAF C[C@H]1CCc2cc(C(=O)N(C)Cc3cccc4c3ccc[n+]4C)ccc2N1C(=O)c1ccc(O)cc1O 653667299 LYEFWWKSPXXYNK-IBGZPJMESA-O 496.587 4.329 0 1 JIAF COc1ccc(C(c2ccc(OC)cc2)N2CCN(C(=O)COc3ccccc3C)CC2)cc1 653918632 OXGLTMKQGHMRLS-UHFFFAOYSA-N 460.574 4.325 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CCN(c3cccc(Br)c3)C2)N1 962700292 QLTXDEGCNGUKNG-PKOBYXMFSA-N 473.264 4.312 0 1 JIAF CCOC(=O)CC[C@]1(c2ccc(CN3CC=CC3)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962729113 GUULSFHKNCNEFY-JYFHCDHNSA-N 486.534 4.291 0 1 JIAF Cc1cc(C)cc([C@@]2(c3cccc(I)c3)c3nn(C)cc3CCN2C)c1 963955552 QHABBKMIJHYJJS-QFIPXVFZSA-N 457.359 4.421 0 1 JIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cc(C(F)(F)F)ccn3)c2)CC1 1772617101 UCEASSJHTJFPOO-UHFFFAOYSA-N 462.516 4.479 0 1 JIAF O[C@@H](COc1cccc(-c2ccc3ncn([C@H]4CCNC4)c3c2)c1)CN1CCc2ccccc2C1 1772645825 PFJXPWUIIXLIKQ-IZZNHLLZSA-N 468.601 4.036 0 1 JIAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1[C@H](CO)c1ccc(Cl)cc1 1857534486 IOECMVLGXQBKKL-HSZRJFAPSA-N 464.953 4.077 0 1 JIAF CN[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)C1 1857550766 GDOWXFABPSLBBW-OAQYLSRUSA-N 471.532 4.352 0 1 JIAF CCNC(=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCN5CCC[C@@H]5C)cc4CC[C@H]3[C@H]12 1857566806 UZLPYNNAGQTNCS-ZHFJTULBSA-N 452.639 4.337 0 1 JIAF C=CC(=O)NC(C)(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)c1 1857652180 DYFPMTSWCLHGHL-SFHVURJKSA-N 459.590 4.347 0 1 JIAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356301106 VIUPWKNPDYGEAK-ARNLJNQMSA-N 479.669 4.397 0 1 JIAF CO[C@@H]1O[C@]2(OC)C[C@H](OC(C)=O)[C@H](C)[C@@H]2[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@H]2C(C)=CCC=C(C)C 2356665959 HFKOCCLTDNTHMF-UBVYVGCMSA-N 464.599 4.406 0 1 JIAF COc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1 4437078 HOLHRSVQINIRCK-UHFFFAOYSA-N 452.511 4.218 0 3 JIAF COc1ccc(CN2CC(=O)N3[C@H]4c5cc(C)ccc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1 61949407 RBOTTZJRIDACTM-QZZOCWIMSA-N 482.580 4.480 0 3 JIAF Cc1cccc(C)c1-n1nnnc1[C@@H](c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 72136008 WRSWVFQWLWFDCL-XMMPIXPASA-N 485.617 4.410 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC(C)(C)O2 760325 XKWJPWVZICMUHD-JTHBVZDNSA-N 465.594 4.381 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 786108 CENLFZLXIYSKLF-LEWJYISDSA-N 488.462 4.295 0 1 JIAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 2489519 NOWFIZUACRGBIN-ZDXQCDESSA-N 470.610 4.149 0 1 JIAF COc1ccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc3c2)cc1 3938424 VAEDYBLXCIOINJ-FQEVSTJZSA-N 450.564 4.378 0 1 JIAF CC(C)(C)OC(=O)NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12 13672409 WGFSFQGWINXFDC-UHFFFAOYSA-N 470.917 4.434 0 1 JIAF Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=N[C@@H]2NC(=O)c1cc2ccccc2[nH]1 29482716 OLLDQMTZEMTSCS-XMMPIXPASA-N 450.477 4.476 0 1 JIAF Cc1cccc(C(=O)N2CCC(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)CC2)c1 40407834 ZSFAOJRFJGSUDK-UHFFFAOYSA-N 452.986 4.233 0 1 JIAF O=C(CNS(=O)(=O)c1ccccc1CO)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 49054038 LWRSLIGXXSCDJW-UHFFFAOYSA-N 465.358 4.070 0 1 JIAF C[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 49067437 ICELLRDYZNHWKV-IBGZPJMESA-N 457.578 4.231 0 1 JIAF Cc1nc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC2)O3)co1 49067588 JCGKXLHCKHTFOC-UHFFFAOYSA-N 456.502 4.475 0 1 JIAF COc1cccc(-c2nn(C)c3sc(C(=O)NCCN4CCN(c5ccccc5F)CC4)cc23)c1 53175071 LCUDPYILJFKBKX-UHFFFAOYSA-N 493.608 4.002 0 1 JIAF CCOc1cc(CN2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F 58598826 YTAVDPJGDIZDSB-UHFFFAOYSA-N 458.578 4.233 0 1 JIAF O=C1NCCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CCN6CCOCC6)c5)cc43)c21 72107490 UQQRUYAIZCVJMP-GQCTYLIASA-N 452.558 4.047 0 1 JIAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(Cc2ccccc2)CC1 73159155 BHHKJIWQOFATFZ-AREMUKBSSA-N 473.613 4.311 0 1 JIAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)NCc2cccc(OC)c2OC)cs1 82071442 FDRIAHRIXCPGFI-LJQANCHMSA-N 499.658 4.071 0 1 JIAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 82175289 GHLYJEMODFGKJU-DEOSSOPVSA-N 496.652 4.223 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 82198726 CSJNPBTWTJBWQG-WWNPGLIZSA-N 496.585 4.176 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1ccccc1F)C2 102070931 KYMTURMJKPIJCE-VLXJIEOASA-N 466.460 4.197 0 1 JIAF CC(=O)N1C[C@@H]2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)C[C@H]2C1 114710736 VDBBPJPHTFRLSB-DHIUTWEWSA-N 491.680 4.061 0 1 JIAF CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)cc4)c3)sc2C1 167956707 BYSSCYBLIXTBMA-UHFFFAOYSA-N 483.597 4.375 0 1 JIAF CCCSc1cn2c(-c3ccc(C(=O)NC4CC4)c(C)c3)cnc2c(NCC(C)(C)O)n1 200236793 GXVOCHPQFWSHPE-UHFFFAOYSA-N 453.612 4.282 0 1 JIAF COC1(Cc2ccccc2)CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1 200265856 YMWGJSHLJPPBFM-UHFFFAOYSA-N 487.581 4.119 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@@H]3C[C@@H]3c3ccc4ncccc4n3)nc(C)n2)cc1OC 205274964 NUNCDXUDPDPBNU-VQTJNVASSA-N 493.571 4.496 0 1 JIAF CN1CCC[C@@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 299876092 FAYPREHKDWBOPK-RPBOFIJWSA-N 483.568 4.473 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299884820 UNAVIGHHIVYBIC-BKULYWANSA-N 495.373 4.399 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)[C@H]2C[C@@H]21 473135520 JAOYBTFGOUEMJT-IRXDYDNUSA-N 457.893 4.062 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CC[C@@H](F)C1)CC2 473145411 UJUTYNBZZPDRAB-NPAAKHOSSA-N 486.653 4.080 0 1 JIAF CC[C@@H](c1nc2c(Br)cnc(Cl)c2[nH]1)n1cc(I)c(C)n1 587185342 LBMZVUDFHGMIJT-VIFPVBQESA-N 480.535 4.483 0 1 JIAF COC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348857 SKZUXZBNJNUYJG-ZEQKJWHPSA-N 461.445 4.449 0 1 JIAF NS(=O)(=O)c1cc([C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1Cl 587369927 RQGQKUYFGGOXEA-VWNXMTODSA-N 487.936 4.497 0 1 JIAF CCOC(=O)c1sc(-c2ccc(O)c([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)nc1C 587453657 XYJSNAJSYRJHQE-IIBYNOLFSA-N 451.500 4.498 0 1 JIAF CC(C)n1nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c2ccccc2c1=O 587661087 MBXUESUXYVIVOW-UHFFFAOYSA-N 454.461 4.182 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587744761 SSOZEXOHKDFVCA-PEECDGGASA-N 450.308 4.120 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(C[C@H](N)C(=O)O)cc2)N1 587745024 IZRPWQXFNHQLFP-HHCYOLOASA-N 483.381 4.369 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)OC(C)(C)C)(C2CCOCC2)N1 587755172 NFRQJPZHHGXWOU-ZSEKCTLFSA-N 457.384 4.269 0 1 JIAF COc1ccc(Br)cc1[C@@]1(C(=O)O)c2ccsc2CCN1Cc1cccn1C 962377529 RPBIFRJVZODVDP-OAQYLSRUSA-N 461.381 4.244 0 1 JIAF CCOc1ccccc1[C@@]1(CCCCC(=O)O)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962636097 OYIAHSNSNAPLLL-GAJHUEQPSA-N 481.467 4.471 0 1 JIAF Cc1cnc([C@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nc1 963016897 VJDKLEVLRCUTOV-CPJSRVTESA-N 460.921 4.335 0 1 JIAF CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)cn1 1772589532 VJMGHNOYKKEKCZ-HSZRJFAPSA-N 479.943 4.470 0 1 JIAF C[C@H](CN)NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772629441 NYNCRAJQHCFVKR-OAHLLOKOSA-N 492.942 4.056 0 1 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)c1ccccc1CCc1ccccc1 61897948 AXRMKDVNXONECE-SANMLTNESA-N 497.016 4.235 0 3 JIAF CC(C)NC(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841024 AEWYHRBBGWHBNM-NWVKHJTRSA-N 471.667 4.085 0 1 JIAF biogenic COc1cccc(CN(C)C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)c1 11972524 RDBYWXNGYWUFIE-UHFFFAOYSA-N 453.546 4.407 0 1 JIAF C[C@@H](C[C@@H]1C(=O)N(C)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 15148538 FAXNAEOPEXUENY-UTINFBMNSA-N 461.044 4.447 0 1 JIAF biogenic CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCc3ccccc3C2)[C@H]1c1cn(C)c2ccccc12 20154170 NHPOPKUOHPQNHJ-URLMMPGGSA-N 492.623 4.263 0 1 JIAF CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2C2CCCC2)c1 20559192 XAOUHPHPRFKGBA-OAQYLSRUSA-N 467.497 4.111 0 1 JIAF CC(=O)O[C@@H]1[C@@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@H](O)[C@H]1O 31909420 PMIXPFOPJYZXRM-RSCXCSENSA-N 476.610 4.453 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)c2)cc1 45322714 FSJAUJCFGTVZNW-UHFFFAOYSA-N 467.610 4.157 0 1 JIAF CCN(CC)C(=O)c1ccc([C@@]2(c3cccc(C(N)=O)c3)CCCN(Cc3nccs3)C2)cc1 45354119 KUMWGYXMHZMCTE-HHHXNRCGSA-N 476.646 4.306 0 1 JIAF O[C@@H](CNC1CCN(c2ncnc3scc(-c4cccs4)c23)CC1)COc1ccccc1 64539223 PPXVGKZIQVRGBY-SFHVURJKSA-N 466.632 4.418 0 1 JIAF O=C(CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)OCCc1ccccn1 82072371 OCOMKVYSHQPANV-UHFFFAOYSA-N 487.356 4.290 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(Cl)cc3)cs2)CC1 82193141 RHSCARKVTGFWRD-IBGZPJMESA-N 463.003 4.169 0 1 JIAF O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1OC(F)(F)F 95561349 KFNKEQGGZGZQRD-UHFFFAOYSA-N 462.396 4.063 0 1 JIAF COC(=O)c1c(CNC(=O)c2ccccc2F)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170237 MGKXLRSGDFCHLO-UHFFFAOYSA-N 464.880 4.500 0 1 JIAF COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN(C)CCO1 114821248 GIAAHKYAGINFFK-LBPRGKRZSA-N 450.873 4.023 0 1 JIAF O=C(Cc1ccccn1)OCc1ccc(C[C@H](SCCc2ccc(F)cc2)C(=O)O)cc1 114960719 ZHDAXFFRDHBVRM-QHCPKHFHSA-N 453.535 4.478 0 1 JIAF O=S(=O)(c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1)N1CCCCC1 140143781 VLZDWHYPWQCWIT-UHFFFAOYSA-N 485.613 4.470 0 1 JIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](CCN4CCCC4)c4ccncc4)ncc23)ccn1 219761968 ANUQPRWEFYACKP-NRFANRHFSA-N 456.554 4.072 0 1 JIAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 223405928 RXAMEJTTXXXMKB-MRXNPFEDSA-N 476.581 4.031 0 1 JIAF Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(C(F)(F)F)CC1 261095439 FGWAZIZRAAYGFO-UHFFFAOYSA-N 462.472 4.365 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299875710 DJKFPTVNMSQCOL-KLJZETAQSA-N 459.949 4.057 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299876995 GOCRMADXWQBBSS-RGMHLJPOSA-N 462.587 4.146 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)cc(C)c2[nH]1 586945635 KEIUDMPBXMHFQK-OAHLLOKOSA-N 464.385 4.067 0 1 JIAF CNS(=O)(=O)c1ccc(CCc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)cc1 586947426 YEWYZTWUFSVDFP-UHFFFAOYSA-N 466.401 4.054 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(C)ccc(C)c3[nH]2)cc1 586952597 JCFANZWZZQQZCJ-SFHVURJKSA-N 458.584 4.032 0 1 JIAF O=S(=O)(O)c1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1 587157924 VVMYEFYMGZYHKZ-UHFFFAOYSA-N 481.534 4.489 0 1 JIAF Clc1cnc2[nH]c(-c3ccc(I)c(I)c3)nc2c1 587178661 HXFXXJBKKFMACG-UHFFFAOYSA-N 481.462 4.488 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Br)ncc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240317 SRRUXANZLYPPHD-PLTJGGDTSA-N 451.365 4.275 0 1 JIAF COC(=O)[C@]1(c2ccccc2Br)N[C@@H](C)Cc2cc(Br)c(F)cc21 587677010 JQTGMHAKEYFWLH-XTZNXHDOSA-N 457.137 4.302 0 1 JIAF CCOC(=O)COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587798821 ZLQHUSAZBKZCPL-XUSGNXJCSA-N 452.320 4.162 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccc(CN3CCC4(CC3)OCCO4)cc2)NCCc2cc(C)c(F)cc21 962373788 JPZJXACUPXFUGU-LJAQVGFWSA-N 496.623 4.206 0 1 JIAF COc1cccc([C@@]2(c3ccc(C(=O)O)cc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962768380 RGWMUTXCXZSDSV-XUZZJYLKSA-N 455.432 4.331 0 1 JIAF COc1ccc2c(c1OC)[C@@](c1ccccn1)([C@@H]1CCSC1)N(C(=O)c1ccccc1N)CC2 963159053 PIUUNKYFEPCEJQ-WINIVTDRSA-N 475.614 4.376 0 1 JIAF CN1CCC2(CC1)C[C@@]1(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)c1ccccc1O2 963178356 KSASTSBXSMFLQA-AUSIDOKSSA-N 480.914 4.448 0 1 JIAF Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21 963511036 RRFLZGVCPJHPQR-WNCULLNHSA-N 453.473 4.168 0 1 JIAF COc1cc(OC)cc([C@]2(c3cccc(OC(C)=O)c3)N[C@H](C)Cc3c(OC)ccc(OC)c32)c1 963613257 UTUIRNPKVXLJCK-UULLZXFKSA-N 477.557 4.472 0 1 JIAF C[C@@H](Nc1n[nH]c2cc(NC(=O)N[C@H](COC(F)F)c3ccccc3)ncc12)C(F)(F)F 1772598775 BWGHLLQGHXSVPA-QMTHXVAHSA-N 458.391 4.423 0 1 JIAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@H]2NCCC=C2c2ccco2)cc1F 1772626326 FCISPVUPUGBPDI-OAHLLOKOSA-N 469.947 4.154 0 1 JIAF Cc1cc(Cn2c(N3CCNCC3)nc3c(C4=CCNCC4)cc(Cl)cc32)cc(C)c1F 1857646629 AICGXPKTEXWHDK-UHFFFAOYSA-N 453.993 4.280 0 1 JIAF C=C1NC(=O)C2=C1[C@H](C(=O)O)[C@](C)(C(C)=CC=CC=C[C@H](C)[C@H](O)CC)C1=C2[C@H](C)[C@H](O)CC1 2356714878 LYDLCIJXMDSHBW-PYFCYONDSA-N 467.606 4.200 0 1 JIAF CCc1nc2c(OCc3ccc4c(c3)OCO4)cccn2c1N(C=O)Cc1ccc(OC)cc1 61903190 UJVXMTFROJJVPL-UHFFFAOYSA-N 459.502 4.376 0 3 JIAF COc1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1 201473401 WOQNNCXSPCLKRN-HXUWFJFHSA-N 470.635 4.373 0 3 JIAF CC[C@@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1)c1ccccc1 40394927 KAYFHQUWYCLXEB-HVOMYRRBSA-N 459.336 4.248 0 1 JIAF C[C@H]1C(=O)C[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccc(Cl)cc1 40891598 QVWAWEAFJPZVFK-WVBBGBOVSA-N 474.432 4.461 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc3ccccc3n2)n2nccc2N1 40934273 UDXCJIJGNQDCOA-SANMLTNESA-N 468.536 4.208 0 1 JIAF Cc1ccc([C@H]2[C@H](c3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@]23CN(C)CCC3=O)cc1 43016343 BQMGHBUPNKQZSC-KGKLHAENSA-N 451.570 4.162 0 1 JIAF O=C(NC1CC1)c1ccc(OCC[C@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F 71341723 CMRYHKUOCWIKMH-HRAATJIYSA-N 458.965 4.483 0 1 JIAF Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2cccc(F)c2c(=O)n1-c1ccccc1F 88345706 FTQQMXQQDBJWHN-UHFFFAOYSA-N 496.477 4.412 0 1 JIAF O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1cccc(C(F)(F)F)c1 95559771 CDGRGHROXAGDDT-UHFFFAOYSA-N 451.257 4.453 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@H]1CO 95604850 IJNNHZXVFHFABC-DVKBMCPXSA-N 470.541 4.194 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C(CC[C@]4(C)C3=CC(=O)O[C@@H]4c3ccoc3)[C@@]1(C)C2=O 103109025 XLRKFSDSKCYZBE-AJSJWDPDSA-N 466.530 4.284 0 1 JIAF Cc1c(Cc2ccc(C(=O)O)cc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O 103237930 OBQCMFMNHRELCA-UHFFFAOYSA-N 490.537 4.065 0 1 JIAF CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5CC5)on4)c3)c2C[C@@H]1C 199565255 FTKFKTZZLRFVEP-AWEZNQCLSA-N 472.505 4.462 0 1 JIAF COCCOc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl 200519277 IAQHVVYKMDVUFT-UHFFFAOYSA-N 479.364 4.110 0 1 JIAF N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)c2ccccn2)CC3)c1 204907981 YCWFDGKXOJUWRW-UHFFFAOYSA-N 455.468 4.342 0 1 JIAF NC(=O)c1cc(-c2cnc(C3CC3)s2)c2ccc(CN3CCO[C@H](C(F)(F)F)C3)cc2n1 205643557 PIRGOWKQRFTEFV-IBGZPJMESA-N 462.497 4.098 0 1 JIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[S@](=O)C(C)(C)C)c2n1 223711377 DRNQEJCOPJAONP-JGCGQSQUSA-N 451.556 4.052 0 1 JIAF C[C@@H](Oc1cc(-n2cnc3ccc([C@@H](O)CO)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F 230567423 WIPDUPHQJFNYSS-XIKOKIGWSA-N 491.491 4.370 0 1 JIAF CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 261167380 SENGWVUFOJLNFP-YBQPJWLJSA-N 480.730 4.132 0 1 JIAF in-vivo O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 299878948 JZERVTQTYPBGJR-NLWGTHIKSA-N 464.324 4.009 0 1 JIAF Brc1cc2c(cc1/C=C/c1nc3cc(I)cnc3[nH]1)OCO2 586998425 JREHDOJRKBMOCH-OWOJBTEDSA-N 470.064 4.224 0 1 JIAF Brc1c[nH]c2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)nc-2n1 587021026 HYDUTEYZOQEYFC-UHFFFAOYSA-N 450.325 4.996 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)nc2c1 587037154 FGHWPRSYDSCPFD-JTQLQIEISA-N 490.383 4.250 0 1 JIAF CCC[C@@H](c1nc2c(O)nc(N)nc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200119 YKDLBNUURHGKEY-IBGZPJMESA-N 458.522 4.363 0 1 JIAF CCOC(=O)C[C@@]1(C2CN(C(=O)OC(C)(C)C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587763140 XBSZRISQBURDBK-DMZKTXOQSA-N 485.394 4.138 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCN(C)CC3)n(C)c3ccccc23)N1 587765973 LOARRUNWOOADRC-IQMFZBJNSA-N 471.418 4.455 0 1 JIAF COc1ccc(-c2ccc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c(O)c2)cc1OC 587928117 YPEXWZZZNDCSHY-UHFFFAOYSA-N 456.502 4.375 0 1 JIAF Cc1cc(-c2nnc(-c3cc(F)c(O[C@@H]4CNC(=O)C4)cc3Cl)s2)cc(NC(C)C)n1 653764385 VSOIZIDEMKQTBD-ZDUSSCGKSA-N 461.950 4.456 0 1 JIAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@@H]21 653829295 ATIPCJDOSKJVMW-KHRLNLRMSA-N 491.987 4.396 0 1 JIAF COc1cc([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)ccc1Br 962669909 QNZATVGNSAWSIY-PKTZIBPZSA-N 455.352 4.368 0 1 JIAF O=C1c2ccccc2C(=O)N1[C@H]1CC[C@@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962950724 HWLKNNQWLJCPAK-GKVSMKOHSA-N 470.491 4.401 0 1 JIAF CCC[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857569475 HLASKZRGMPQAQE-FQEVSTJZSA-N 451.267 4.157 0 1 JIAF COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC(F)(F)F)[nH]3)c(Cl)cn2)CC1 1857649674 REWPXMSAFZJMKT-JOCQHMNTSA-N 463.957 4.214 0 1 JIAF CC(C)[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)C(=O)O 1857744114 ZLBLDUHEUUQMNK-BJBKMLMZSA-N 464.606 4.301 0 1 JIAF COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N=c3[nH]n(C)c4c3CCCC4)c12 1857747251 JKVHUWZVUZWTHV-UHFFFAOYSA-N 457.538 4.478 0 1 JIAF O=C(NCCN=c1nc(Cl)nc(Cl)[nH]1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 1857768786 CZMAJVHOOLNCBW-UHFFFAOYSA-N 478.343 4.139 0 1 JIAF CS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)c(-c3nnc4c(Cl)cccn34)c2)c1 1911583247 OXYSLDRPJDIUJN-UHFFFAOYSA-N 461.330 4.359 0 1 JIAF O=C(NCCO)c1cccc(-c2cnc3c(Nc4cccc(OC(F)(F)C(F)F)c4)nccn23)c1 61931508 ICUVCDHOXYUTCL-UHFFFAOYSA-N 489.429 4.099 0 3 JIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4038990 ZIDSPJCBMBFNFR-OBDYRVMHSA-N 457.574 4.399 0 1 JIAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4050836 OXZDLAAFLACGIR-UXOGBEFXSA-N 463.347 4.203 0 1 JIAF COc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C[C@H]4CCCO4)c3n2)c1 4238959 BTTYRSLYWOVRLR-LJQANCHMSA-N 482.544 4.276 0 1 JIAF CC(C)[C@@]1(O)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=S)N1CCSc1ccccc1 5539120 ZYUBCAJDNQZGSJ-HXUWFJFHSA-N 476.492 4.453 0 1 JIAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@@H]([C@@H](OC(C)=O)C(C)(C)OC(C)=O)CO2 14677106 IOELSRBWPWTRTK-SSOJOUAXSA-N 466.486 4.218 0 1 JIAF biogenic O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1C(F)(F)F 26657081 MBMUCEJKWNLHIK-AWEZNQCLSA-N 455.241 4.039 0 1 JIAF O=C(O)CCc1c(Cc2cccnc2)ccc2c1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28770995 MDNPHGANCHSDNE-NRFANRHFSA-N 485.005 4.179 0 1 JIAF O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Br)cc2)c1 34662875 LSZGCUUCQQKNOA-UHFFFAOYSA-N 480.112 4.092 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)c(C(N)=O)cnc2cc1N1CCN(C)CC1 40933422 RHYLDPNFWOHTII-UHFFFAOYSA-N 460.365 4.145 0 1 JIAF O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccc(-c3ccco3)cc2)c1)S(=O)(=O)O 40951941 LWPTUYFIMMGMEV-HXUWFJFHSA-N 452.421 4.453 0 1 JIAF Cc1cc(NC2CCN(Cc3ccccc3)CC2)nc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1 45339652 ZWIYCAAYODDEHX-UHFFFAOYSA-N 480.657 4.309 0 1 JIAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@@H](O)c1cccc(C)c1C 72111285 GAONRKXYLMGNNK-DEOSSOPVSA-N 488.993 4.012 0 1 JIAF COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Br)cc3)C[C@@H]2CSC)cc1 72136773 JEBTZDPCNLMQST-KUHUBIRLSA-N 463.397 4.429 0 1 JIAF CCOc1ccc(CCNc2ncc(C(=O)NCC3CC3)c(-c3ccc(F)cc3)n2)cc1OC 82140196 XGMPYHOHJMSDRT-UHFFFAOYSA-N 464.541 4.484 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 84688732 ZRUARDUGORUKHB-HXUWFJFHSA-N 459.568 4.440 0 1 JIAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874074 WBHSHGOVYTWHGE-OBDYRVMHSA-N 480.605 4.106 0 1 JIAF O=C(O)CCNC(=O)c1ccc([C@@H](Nc2ccc(-n3cnc(Cl)c3)nc2)C2CCCC2)cc1 96170505 SFGJNYVXQMKBBM-QHCPKHFHSA-N 467.957 4.469 0 1 JIAF CC[C@H]1C[C@@H](n2c(=O)nc(-c3ccc(NC)nc3)c3oc4ncc(-c5cnn(C)c5)cc4c32)CCO1 103131378 XNQLEUZDIJTWDV-OALUTQOASA-N 485.548 4.172 0 1 JIAF CC1(C)CC=C(c2cc(C3(OCC(=O)O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 145442751 XVXKEFRRFOZJSR-UHFFFAOYSA-N 478.549 4.234 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@@H]2c2ccc(Br)cc2)cc1 299868810 SIOJZUUTFJAOTG-KNQAVFIVSA-N 484.375 4.071 0 1 JIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(O)c1 299887528 ZAJAYVXYTSXGEL-CVCGSLCWSA-N 459.564 4.142 0 1 JIAF CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)cn23)cc1 473154609 JHAUJDPMHVNFAA-UHFFFAOYSA-N 452.557 4.008 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cccc(C(=O)O)c3[nH]2)cc1 586947825 AVMMXFNKBKXVKC-UHFFFAOYSA-N 497.529 4.145 0 1 JIAF C[C@H](c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587127886 BMPKBIUPDIKDSH-SSDOTTSWSA-N 453.849 4.148 0 1 JIAF CCOC(=O)Cc1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587166839 BQHZAEBWOXUZEL-UHFFFAOYSA-N 459.524 4.337 0 1 JIAF CCCOc1cc2nc(-c3nccnc3I)[nH]c2cc1Br 587186371 JLFLMSJJLQDWDL-UHFFFAOYSA-N 459.085 4.176 0 1 JIAF Fc1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1Br 587188124 OFQFMKMIDICQSN-UHFFFAOYSA-N 457.044 4.384 0 1 JIAF CC(C)(C)OC(=O)N(Cc1nc2c(Br)cnc(Br)c2[nH]1)C[C@H]1CCCO1 587195475 FHJGWFWFRJMESQ-SNVBAGLBSA-N 490.196 4.399 0 1 JIAF CC(C)(C)OC(=O)N(Cc1nc2c(I)cnc(Cl)c2[nH]1)C[C@@H]1CCCO1 587196996 GCCYDTFBILDDQI-JTQLQIEISA-N 492.745 4.132 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587229897 DHNFYXJZKOZOJU-NEPJUHHUSA-N 464.282 4.260 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ccc(Br)cc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421043 ZVBHFEUPWCHUOT-QRQCRPRQSA-N 456.292 4.145 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609893 WIWQRWQXIUNZGC-NFBKMPQASA-N 473.934 4.221 0 1 JIAF COc1ccc(Br)cc1[C@@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587681209 QVMPIMFRGMVTFP-LZVRBXCZSA-N 473.136 4.222 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2c1=O 587777743 JGOLUUVOSZPLRC-SFDCACGMSA-N 473.342 4.404 0 1 JIAF COc1ccc([C@]2(/C=C/C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808828 QTWULDZRPOKYJT-HYNADRHDSA-N 450.304 4.024 0 1 JIAF CCOC(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587836470 VPJMBSKZEJCWDI-LAJNKCICSA-N 450.304 4.048 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12)OCC(C)(C)CO3 587839385 SAHOOGUXUZHVCL-OOJHIIQGSA-N 496.417 4.306 0 1 JIAF N[C@H](CN=c1nc(-c2ccncc2)[nH]c2c(NC(=O)C3CCCC3)csc12)Cc1ccccc1 653670147 KXMSXWRJCKTLFO-FQEVSTJZSA-N 472.618 4.286 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1ccc(Oc3cc(-n4cccn4)ncn3)cc1)N(C)[C@@H](C)C2 962639654 QONCGBCEICKPNW-SSOJOUAXSA-N 457.534 4.438 0 1 JIAF CC(=O)c1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1 963063108 IMDNRZNATDKQRJ-HWBMXIPRSA-N 478.545 4.457 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](c2cc(Br)cnc2Cl)c2scnc2C[C@@H]1C(=O)O 963151269 STPHXYODCPOIGP-NEPJUHHUSA-N 474.764 4.290 0 1 JIAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@](CC2CCC2)(c2ccccc2)N1 963706174 VDYJHBGNCBMTKM-FEVNIDIWSA-N 484.596 4.152 0 1 JIAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)c(F)c1 1772589446 OSCGAMFFBNGZBU-OAQYLSRUSA-N 488.922 4.015 0 1 JIAF COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccc(Cl)cc3)cc3c(N)cccc32)cc1 1772635458 VXBMTJSHCKXAPY-UHFFFAOYSA-N 461.949 4.267 0 1 JIAF FC1(F)CC2(CC(N=c3nc(-c4cccc(Cl)n4)[nH]c(=NC4CC5(C4)CC(F)(F)C5)[nH]3)C2)C1 1857654796 PBFHHOMGSNGWEC-UHFFFAOYSA-N 482.913 4.410 0 1 JIAF CC(F)(F)c1nc(-c2nc(=N[C@H]3CCC(F)(F)C3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)cs1 1857768907 OMZLJEXLAIMEOS-UWVGGRQHSA-N 466.455 4.150 0 1 JIAF Cc1ccc(N[C@@H]2CCN([C@@H]3C(F)=Cc4c5n(cc(C(=O)O)c4=O)-c4ccccc4O[C@H]53)C2)cc1 1911586264 JRVBFWOYCLPNRL-KAGVRGLPSA-N 473.504 4.157 0 1 JIAF C[C@@]1(CO)[C@H]2Cc3sc(=Nc4ccccc4)[nH]c3[C@H](CC(=O)N3CCCCC3)[C@@]2(C)CC[C@H]1O 2356318191 XYQQMFQZYUAVRS-XSZVYHFMSA-N 483.678 4.127 0 1 JIAF C[C@H](O)Cc1cc(=O)c2c(CCCCCC[C@@H](O)[C@H](O)CCCCCC(C)(C)O)cc(O)cc2o1 2356714865 LVSJIUVBRUVOBV-WUMKDDEVSA-N 492.653 4.358 0 1 JIAF COc1cc(Br)c(-c2onc(C(C)(C)C)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1OC 775539 VAJYRCCXPCNHRA-LSDHHAIUSA-N 481.387 4.452 0 1 JIAF CN(C)C[C@@H]1CCCN(CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 3819303 VXURXFPUZVZOQH-QHCPKHFHSA-N 469.633 4.494 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4153725 VGLMKEWWPREPKW-APTRMMRNSA-N 479.577 4.303 0 1 JIAF CCOC(=O)C1CCN(C2=N[C@H](Cc3ccccc3)C(=O)N2c2ccc(Cl)cc2C)CC1 9643401 JCNSORBSVNIDNI-OAQYLSRUSA-N 453.970 4.237 0 1 JIAF C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)CC1(Cl)Cl 13443132 DENJKKSMSFMNIL-CVDCTZTESA-N 486.355 4.183 0 1 JIAF O=C(Nc1ccccc1NC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O 13969926 WIGUZCABIKOWPD-UHFFFAOYSA-N 452.422 4.404 0 1 JIAF C[C@@H]1c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2C[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 25187908 AEFCHFDXZTVNCV-CFQIWGCXSA-N 454.548 4.378 0 1 JIAF COc1cc2c(CC(=O)NCCCO[N+](=O)[O-])c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl 28862789 YCVNAUDTLXBCJV-UHFFFAOYSA-N 494.331 4.211 0 1 JIAF CC(=O)c1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1 29130000 BIPWHXLJDZRBGR-FQHLQPMKSA-N 483.584 4.404 0 1 JIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]1c1[nH]c(CC)nc1Cl 35880076 SAVFMBZEVLXPHF-FQEVSTJZSA-N 457.958 4.209 0 1 JIAF CCCCCC[C@@H](O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140074 IZHJRKJUNADDBG-LNRXMEIDSA-N 485.710 4.293 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cccc(O)c3)cc2)cc1)C(=O)O 40881328 RWMFEEQLHNNPNE-HSZRJFAPSA-N 455.532 4.026 0 1 JIAF O=P(O)(O)[C@H](CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)O 40914497 VSNCPMXLRLQUNA-INIZCTEOSA-N 454.359 4.212 0 1 JIAF CC[C@@H](C)NCc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O 40955230 IUPOUNFOIQBJFD-OAHLLOKOSA-N 466.611 4.399 0 1 JIAF O=C1C[C@@H]([S@](=O)Cc2nccs2)N1CCOCCCCCCc1ccc(Cl)cc1 45168336 LABGZDDYEVHGKW-PBBNMVCDSA-N 455.045 4.423 0 1 JIAF Cc1cccc(CNC(=O)[C@H]2CN(Cc3nc(-c4ccccc4)oc3C)C[C@@H]2C(F)(F)F)n1 71331810 JJKCLLCSYJPADS-PMACEKPBSA-N 458.484 4.280 0 1 JIAF COc1cccc(/C=C/S(=O)(=O)Nc2cccc(-c3nnn(Cc4cccc(Cl)c4)n3)c2)c1 72180908 BPPNJMVJSMCMRD-VAWYXSNFSA-N 481.965 4.463 0 1 JIAF CCOC(=O)c1cn(Cc2cn(-c3ccc(Cl)cc3)nn2)c2cc(Cl)c(F)cc2c1=O 73294271 OQKHHMPOGINBRP-UHFFFAOYSA-N 461.280 4.253 0 1 JIAF CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2cc(F)ccc2C)nc2cc(OC)c(OC)cc12 82118674 UUIXUKZFCFPRJC-SFHVURJKSA-N 499.587 4.163 0 1 JIAF COc1ccc(CCN[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4)cc32)cc1OC 82177934 YQADLXWNVUQYAM-XMMPIXPASA-N 495.664 4.354 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82214262 LLWIHOCGAFXFMX-UTNSBKMASA-N 454.542 4.164 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccccc4)nn3c2)c1F 84653408 ZMQCXSYWTICDLW-UHFFFAOYSA-N 471.489 4.079 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@H]1C 95681161 JCMGSDSBFBTTBQ-UNVFRBQDSA-N 497.636 4.164 0 1 JIAF CCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@@H](C)C(=O)O)n1C 96937657 OWGQRTVINHUMCT-FDDCHVKYSA-N 472.626 4.428 0 1 JIAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)oc12 100284809 HQEXOIPLNKDNEA-DHIUTWEWSA-N 454.482 4.031 0 1 JIAF Cc1cccc(C(=O)NC[C@@]23CC[C@@]4(O2)[C@H]2Cc5ccc(O)cc5[C@@]4(CCN2CC2CC2)C3)c1 101396361 YXGPVAPCDIGKQE-KKAKYAENSA-N 458.602 4.101 0 1 JIAF Cn1nc(N)c2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5occc5c(F)cc43)c(F)cc21 103230397 LXWXGSSMFPOBFJ-UHFFFAOYSA-N 489.438 4.236 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1CCCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 144498173 FRQWODXXIZJSGR-FQEVSTJZSA-N 460.582 4.122 0 1 JIAF C[C@]1(C(=O)N(CCO)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12 205413337 YRDKYAGCYYOCFJ-XMMPIXPASA-N 456.995 4.109 0 1 JIAF CCCCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)n1cc(Br)c(O)nc1=O 299864511 ROQIFTIKDQGGSG-HNNXBMFYSA-N 467.360 4.139 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Br)cc(Cl)c2[nH]1 586945051 CEIAXJNMIWHNDH-ZDUSSCGKSA-N 484.803 4.412 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)ncc4[nH]3)CC2)cc1 586955277 OLPJDGDUMMIGCY-UHFFFAOYSA-N 463.401 4.412 0 1 JIAF COc1cccc(-c2ccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c(Cl)c2)c1 587052215 KRZVWUGRXAKGGB-UHFFFAOYSA-N 490.991 4.309 0 1 JIAF CN(C)S(=O)(=O)c1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587369145 CVXWMHLWPPHXQY-LADGPHEKSA-N 455.507 4.056 0 1 JIAF COc1ccc([C@@]2(CCN(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587743754 XUVYQDKNOZYSLH-JLCFBVMHSA-N 451.380 4.335 0 1 JIAF CCOC(=O)C[C@]1(C2CN(C(=O)OC(C)(C)C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587761546 PVDNTYONBVVBEL-MCMMXHMISA-N 485.394 4.138 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CO[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)N1 587769510 BIBSXXSUMBMQBN-PZVFOTJXSA-N 455.368 4.118 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1c(Cl)c(C(F)(F)F)nn1C 587868297 JPMWHRMFLBJRSN-UHFFFAOYSA-N 453.730 4.067 0 1 JIAF CCOC(=O)C(Br)(Br)[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962723026 ZRJCCMRKVCAIAK-PXAZEXFGSA-N 495.252 4.454 0 1 JIAF O=C(N1CCOCC1)C12CC3C[C@@H](C1)C1(c4ccsc4CCN1Cc1cccnc1)[C@@H](C3)C2 963005201 HIPHUBCNJCFPCF-AQILKWRLSA-N 463.647 4.082 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](CC(=O)C(C)(C)C)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963071146 WTOAOXLGNNZEOS-FHWLQOOXSA-N 458.555 4.212 0 1 JIAF CC(=O)Oc1ccc([C@]2(c3cccc(Cl)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963492483 RJLMVJQPKQRJGU-WIOPSUGQSA-N 451.906 4.170 0 1 JIAF Cc1c(O)ccc2c1[C@](c1ccc(F)cc1)(c1cn(-c3ccc(F)c(Cl)c3)nn1)N[C@H](C(=O)O)C2 963522102 DWHPLMAXDFDSQU-CPJSRVTESA-N 496.901 4.104 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21CC(C)(C)CC2=C1[C@]1(C)CC(=O)N(C3CC3)[C@H]1O2 963635713 NXGPPEWRYMGCMY-VXQAEMAWSA-N 452.595 4.265 0 1 JIAF Nc1ncc([C@H]2CCC[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772647462 LWSRMGOCEWXJAT-QXATTWAWSA-N 484.959 4.000 0 1 JIAF COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CCSC)C(=O)O)c3ccccc23)cc1 1857606621 BKAZAPIUGIFMFZ-NRFANRHFSA-N 460.577 4.267 0 1 JIAF N=c1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)cc3Cl)CC2)[nH][nH]1 1911571766 VQDPJKYIXPSNQE-UHFFFAOYSA-N 463.388 4.377 0 1 JIAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356311884 VPUJMGAIMWAJHM-VMVDDMIVSA-N 471.692 4.470 0 1 JIAF C[C@H](CCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356345560 USUOYFVGXSARBX-GPYKAUKUSA-N 459.539 4.186 0 1 JIAF CC=C(C)C(=O)O[C@]1(C)CCC[C@@H](C2=CN[C](N)C=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356824342 NXKGJIMLMTUZTG-MHBGZZOHSA-N 461.538 4.026 0 1 JIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCN(C)C2CCCCC2)[C@H]1c1cccs1 9432838 FZIAYLHXDRBAIJ-BJKOFHAPSA-N 469.651 4.056 0 1 JIAF N[C@@H](CC(=O)N1CCn2cc(C(F)(F)F)nc2[C@H]1c1ccc(F)cc1)Cc1ccc(F)c(F)c1 14959003 WETXVMAIYXHWTN-IIBYNOLFSA-N 482.428 4.211 0 1 JIAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 26670732 UQOKEVFVYZVXCW-RUZDIDTESA-N 462.565 4.203 0 1 JIAF CS(=O)(=O)Nc1ccc2c(c1)OC1(CCN(CCc3cccc4ccccc34)CC1)CC2=O 26741635 KWGFRDRXXIKKIO-UHFFFAOYSA-N 464.587 4.254 0 1 JIAF O=C(NCCCCCOCCOCCOCC(F)(F)F)NC12CC3CC(CC(C3)C1)C2 28712039 PNTLOPPWYLCDFX-UHFFFAOYSA-N 450.542 4.037 0 1 JIAF CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br 29046003 AJSTYDSDEMNGQP-UHFFFAOYSA-N 453.402 4.046 0 1 JIAF O=C1O[C@H]2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)[C@H](c3c(O)c4ccccc4oc3=O)[C@H]12 34803011 YLBOFBHNQGLFGS-DSKINZAPSA-N 480.428 4.051 0 1 JIAF COc1ccc(-c2nc3ccc(NCc4ccc(F)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1 40955543 WIJZEWRZMDDVJL-UHFFFAOYSA-N 495.942 4.008 0 1 JIAF COc1ccc(C2=NN(C(=O)[C@H](C)O[N+](=O)[O-])[C@H](c3c(Cl)cccc3Cl)C2)cc1OC 43072475 OFCYRXLQGOZIPX-ZBEGNZNMSA-N 468.293 4.285 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)NC2CCN(Cc3ccccc3)CC2)cs1 82073968 SIZCAJGNVWPLLH-UHFFFAOYSA-N 492.645 4.062 0 1 JIAF CCNc1nc(N(C)CCN(C)C(=O)c2cc3cccc(OC)c3o2)nc2cc(OC)c(OC)cc12 82118180 KSBQLSWLFVDZDO-UHFFFAOYSA-N 493.564 4.042 0 1 JIAF COc1cc2nc(N3CCC(O)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82125969 XJGLEEYNAMBCIY-UHFFFAOYSA-N 462.472 4.239 0 1 JIAF Cc1cn([C@H]2CCCN([C@H](C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O 95575240 TWYJYZNEFGIPER-APWZRJJASA-N 483.952 4.387 0 1 JIAF COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1 95678229 HIZAXMBYTZOIAT-UODIDJSMSA-N 487.556 4.197 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CCCC2)O3)cc1 95699290 HUDOXNPGJVTKHC-SWYRRKHMSA-N 465.638 4.399 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95708858 RWSLHDGTQNPOLJ-GNBJCERTSA-N 495.570 4.379 0 1 JIAF C[C@@H](CC1CCN(C(=O)OC(C)(C)C)CC1)OC(=O)N1CCc2cc(S(C)(=O)=O)ccc21 103271270 ZVYHMOBLENEFNW-INIZCTEOSA-N 466.600 4.015 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 104581549 BCIPGOCHLKJTNW-DPDOITRQSA-N 486.653 4.285 0 1 JIAF Cc1onc2c1C[C@]1(CC2)Cc2ccc(-c3cc(F)cc(Cl)c3)cc2[C@]12N=C(N)N(C)C2=O 141776800 DNOOGMCBXHNTTH-LOSJGSFVSA-N 464.928 4.156 0 1 JIAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@H]1c2c(F)cccc2C[C@H]1C(=O)O 205602883 XIASIGNBQLXIDM-GCJKJVERSA-N 465.525 4.469 0 1 JIAF COc1ccc(C(=O)NC[C@H](c2cnc(C(F)(F)F)nc2)N2CCC(F)(F)CC2)c(Cl)c1 207667061 OSCKMFOORDQFCQ-MRXNPFEDSA-N 478.849 4.360 0 1 JIAF CC(=O)N1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1 253994496 CYHMFOWPBLLTPY-UHFFFAOYSA-N 485.588 4.159 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 299879723 LDJUPLMTOGWGNW-XTKIHQQCSA-N 482.621 4.402 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)c2cccnc2SC)C1 299881944 OXJXIFBILRVZAT-OZOXKJRCSA-N 459.587 4.220 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 299885667 VUUVCKCVFLNATR-ZJSPYRCASA-N 480.605 4.298 0 1 JIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc([C@H](N)N=O)cc3[nH]2)C[C@@H](C)O1 586968715 QFAXYJCBFRMTON-ZMOMAAQPSA-N 463.567 4.136 0 1 JIAF CSCC(C)(C)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586969054 MWTBEKGBEKBPDA-UHFFFAOYSA-N 451.640 4.203 0 1 JIAF O=C(O)CCC(=O)NC[C@@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336499 YMNFWXGDDGFTIT-RSXGOPAZSA-N 497.906 4.420 0 1 JIAF CCOC(=O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(O)cc2O1 587355730 GLLWGUGDPKVTPU-OZXSUGGESA-N 462.429 4.331 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CN1C(=O)CCC1=O)c1ccccc1Cl 587542342 IQTZVRUVMPVUIY-RDGATRHJSA-N 463.873 4.052 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543466 KNCJOUMJHJKOID-SQJMNOBHSA-N 466.873 4.425 0 1 JIAF COC(=O)c1cc(Br)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1C 587683888 XRSNRRGGKYXCBH-AYVTZFPOSA-N 460.141 4.099 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587727610 OMBSGJRNGMCYOE-QKVFXAPYSA-N 452.295 4.293 0 1 JIAF NC(=S)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cc2ccccc2nc1N1CCOCC1 653721752 NTDLSLONHBZTPK-NRFANRHFSA-N 496.434 4.229 0 1 JIAF COc1ccc2c(c1)[C@]1(C(=O)[C@@H](c3ccccc3)O2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962666434 NCDOFLIUWUJLGM-CPESWEKQSA-N 494.547 4.288 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1nc(-c3ccccc3F)n(C)n1)N(C(=O)c1ccccc1N)CC2 963146269 PZMJXKAQZPJJCX-QHCPKHFHSA-N 487.535 4.009 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccc(CN2CC=CC2)cc1)C1CC1 963146336 NXOMHTOHDTTYKA-HFZDXXHNSA-N 481.618 4.415 0 1 JIAF Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1 1772570386 GCWWRQUDCDUPLS-HSZRJFAPSA-N 479.943 4.296 0 1 JIAF O=C(c1nccs1)N1CCN([C@@H]2CC(=O)N(c3cccc(-c4ccccc4Cl)c3)C2)CC1 1857761813 OFKDHTKARMXLGB-LJQANCHMSA-N 466.994 4.027 0 1 JIAF CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2[C@@H](C)CCCC(C)C 2356789656 DOKYBJGKUZNRCU-HLTVYZCKSA-N 494.713 4.068 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 769253 LPJTVMORWILYQO-WSTZPKSXSA-N 464.324 4.009 0 1 JIAF COc1ccc(CN2CC(=O)N3C[C@@H](c4ccc(OC)cc4)c4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2129282 GTMNGDNOGWFOGG-QABMSTFYSA-N 495.579 4.417 0 1 JIAF biogenic O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4211481 JZERVTQTYPBGJR-HBFSDRIKSA-N 464.324 4.009 0 1 JIAF CCc1c(C(=O)C(N)=O)c2c(O[C@H](CCc3ccccc3)C(=O)O)cccc2n1Cc1ccccc1 13445808 TZYIYVOQWGKQKV-XMMPIXPASA-N 484.552 4.385 0 1 JIAF COc1c(O)c2c(c(-c3coc4cc(O)cc(O)c4c3=O)c1CC=C(C)C)C[C@H](O)C(C)(C)O2 15203805 ULBHYLFUEKDETJ-IBGZPJMESA-N 468.502 4.169 0 1 JIAF biogenic COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccccc2)nc2sc(Cl)cn12 29132436 RAHRCQPRACPCAY-UHFFFAOYSA-N 457.939 4.297 0 1 JIAF CC[C@H](C)[C@H](N)C(=O)O[C@H](C)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C 29134328 DHYYTYNZRAVWFD-IEROGBPDSA-N 483.544 4.443 0 1 JIAF NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O 40892545 OYOJMPGNVNAMBK-UHFFFAOYSA-N 468.296 4.233 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCCC1 45286908 QXNFPOMRKODYSK-IZZNHLLZSA-N 482.575 4.008 0 1 JIAF in-vitro CO[C@H]1O[C@H](COc2ccc3c(c2)CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(OC2CCCCC2)cc1 49784452 JHCIPKIVMFQPRN-RQKPWJHBSA-N 498.616 4.196 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@H]3CCOC3)c2)CCCCC1 62224461 MERCNGFJQWZGEA-WDDWZANVSA-N 486.603 4.326 0 1 JIAF Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C 73219215 RFWSNJBXMGANOQ-KRWDZBQOSA-N 488.654 4.386 0 1 JIAF CCn1cc(-c2nc(NCC(F)(F)F)ncc2C)cc1C(=O)N[C@H](CO)c1cccc(Cl)c1 89469433 VUPRHWWEBYIFQX-QGZVFWFLSA-N 481.906 4.364 0 1 JIAF COc1cccc2c1C(=O)N(CCc1ccccn1)[C@H]2C(=O)NCc1ccc(OC(F)(F)F)cc1 95552142 DNOVKLUWPXHIRA-JOCHJYFZSA-N 485.462 4.045 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C 95690686 PRTUIZBAVMDHAZ-ISCCLHIJSA-N 493.648 4.084 0 1 JIAF Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N(C)[C@H]3CO)c1 95878647 RVAJSSWYGUKEHO-MZBJOSPHSA-N 466.578 4.364 0 1 JIAF COc1c(-c2ccc(O)c3c2C[C@@H]([C@](C)(O)CCC=C(C)C)O3)oc2cc(O)cc(O)c2c1=O 96085910 ZFZCFFNYBORJLD-RXFWQSSRSA-N 468.502 4.386 0 1 JIAF in-vitro COc1ccc(-c2c(COC(C)=O)c(COC(C)=O)cc3ccc4c(c23)OCO4)cc1OC(C)=O 96909447 HTWLBQFKAJCEPI-UHFFFAOYSA-N 480.469 4.296 0 1 JIAF CCC1(OC)CC(n2c(=O)nc(-c3ccc(NC)nc3)c3oc4ncc(-c5cnn(C)c5)cc4c32)C1 103131469 BCZSPEANUSIVNQ-UHFFFAOYSA-N 485.548 4.172 0 1 JIAF CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCCC1)CC2)S(=O)(=O)CC1CC1 140460427 ZJCVLYRNWRBTDY-WUFINQPMSA-N 482.690 4.474 0 1 JIAF CN(C)CC1CCN(C2CCN(C(=O)c3cccc(-c4cc(O)c5ncccc5c4)c3)CC2)CC1 169305275 CILGUWSVIMKGON-UHFFFAOYSA-N 472.633 4.486 0 1 JIAF CC(C)c1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4ccc[n+]([O-])c4)c3)c2n1 169710347 HQZAANSGLSMEOW-UHFFFAOYSA-N 464.529 4.192 0 1 JIAF Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccnc3)csc12 206538157 RNSPJNIKRAJKOU-UHFFFAOYSA-N 480.351 4.081 0 1 JIAF Cc1ccc([C@@H](Nc2c(Nc3ccc(Cl)c(C(=O)N(C)C)c3O)c(=O)c2=O)[C@@H]2CCCS2)o1 207401336 BIVKRDOOTZFPRA-DOTOQJQBSA-N 489.981 4.037 0 1 JIAF Oc1ccc(C2(c3nc4c(I)cnc(Cl)c4[nH]3)CCOCC2)cc1 586912145 FIRYFLLGSQEVGM-UHFFFAOYSA-N 455.683 4.018 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)C(C)C)cc1 586932420 FEMWFLMQZMIBBI-LJQANCHMSA-N 469.394 4.181 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3c(Br)cnc(Cl)c3[nH]2)cc1OC 586975301 MCEHRWYMHDDFJP-NSHDSACASA-N 476.556 4.202 0 1 JIAF CC(=O)N[C@@H](Cc1nc2ccc(I)cc2[nH]1)c1ccc(Br)cc1 586986506 YGIVWNTYAMSCBW-HNNXBMFYSA-N 484.135 4.350 0 1 JIAF CCOc1cc2oc(=O)c(-c3nc4cc(C(=O)N(C)C)ccc4[nH]3)cc2cc1Br 586998854 QMLOHPHLHIMTOP-UHFFFAOYSA-N 456.296 4.199 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(OC)cc(OC)c4[nH]2)cn3C2CC2)CC1 587173111 VUVAFGSBFOEZSJ-UHFFFAOYSA-N 491.567 4.178 0 1 JIAF O=C1c2ccc(O)cc2O[C@](C(=O)O)(c2ccc(Br)cc2O)[C@@H]1c1ccc(F)cc1 587319753 CXJSIZAAVMNSHE-DENIHFKCSA-N 473.250 4.338 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H]1c1ccc(F)cc1 587336230 SRKXHQTUWBLJAW-VWNXMTODSA-N 451.404 4.356 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1[nH]c4ncc(I)c-4c(Cl)c1F)[C@@H](C2)C3=O 587428325 NUFLNMOECVWHBA-QPFGOUBPSA-N 484.652 4.409 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1ccccc1Br)CC2=O 587455577 DETUZFARNIZAHN-HSZRJFAPSA-N 475.335 4.490 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](c1cccs1)([C@@H](C)N1CCN(C(=O)OCC)CC1)CC2=O 587494317 KYVCLFNOPWZFSB-CRICUBBOSA-N 472.607 4.430 0 1 JIAF CC(C)(C)[C@@]1(Cn2nnn(-c3ccccc3Cl)c2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587508563 RYOCRLFWHYIWPA-VWLOTQADSA-N 466.969 4.412 0 1 JIAF O=C(C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)NC1CC1 587547630 MSFRLWPHDSOVQU-GJZUVCINSA-N 477.900 4.141 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(S(=O)(=O)N2CCCCC2)c1 587606598 IJAOGIDBRFHWGH-RDGATRHJSA-N 465.527 4.270 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1O 587728912 UFRADAYRTWWQGI-PVBMHHQDSA-N 495.295 4.301 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 587739063 STPKLHZFXVCLBZ-GJEGPGMTSA-N 458.100 4.220 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(O)ccc(N)c12 587747036 OSRWEHALWDEYBO-BGJPBQGDSA-N 453.311 4.247 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCC(=O)N3CCCC3)cc2)N1 587765563 KASKWSYSCGMPIG-WNSKOXEYSA-N 461.375 4.387 0 1 JIAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCCC1 587766597 ODHKPXISTMJWKK-LFVRLGFBSA-N 477.374 4.222 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3c(c2)C(C)(C)C(=O)N3)N1 587793787 LEYSDUDFTFPKFR-MYODQAERSA-N 475.358 4.461 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587805604 GQZMLCLFMJBIAR-JCQPUDPBSA-N 494.357 4.171 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(N1)c1ccccc1OC(=O)[C@@H]2[C@H]1CCCc2ccccc21 962911576 ZOLFKHIOYIDQEZ-WTFYJNMQSA-N 457.501 4.324 0 1 JIAF CCNC(=O)COc1ccc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1OCC 962960278 SQPNLXNWRLAKSF-XMMPIXPASA-N 492.538 4.360 0 1 JIAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@]3(C)N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)C[C@]12O 962968203 CFLHEIZXDYMQNS-JWYBDJQCSA-N 471.972 4.007 0 1 JIAF COc1cc2c(cc1OC)[C@](c1ccc(C)cc1)(c1ncc[nH]1)N(C(=O)c1ccccc1N)CC2 963142460 PRQXKECLNONCQC-MUUNZHRXSA-N 468.557 4.308 0 1 JIAF Cc1cc(C)cc([C@]2(c3cccc(CN4CCC4)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963508693 LGSGGIXTRRNFBI-SVEHJYQDSA-N 456.586 4.414 0 1 JIAF Cc1cccc2c1[C@@](Cc1cnccn1)(C(F)(F)F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853377 HDNXLJCHGFVVLY-VGSWGCGISA-N 465.472 4.422 0 1 JIAF CO[C@H]1CC[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1 1772634027 UAWYNAAMALKRLO-MOPGFXCFSA-N 493.583 4.160 0 1 JIAF COc1cc(C(=O)c2nc(=Nc3cc(F)cc(F)c3)[nH]c3ccsc23)cc(OC)c1OC 1857571455 UMDYFFQWZZKISX-UHFFFAOYSA-N 457.458 4.392 0 1 JIAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@H](C)[C@@H](C)[C@@H]2O 2356438526 IVULARSTEOYXEB-FAHSDMPUSA-N 476.522 4.026 0 1 JIAF COC(=O)CC[C@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 2356809285 APIDJSKOQBTKGH-PHVKNACCSA-N 474.638 4.159 0 1 JIAF CN(C)CCCNC(=O)c1cc(NC(=O)CCCn2c3ccccc3c3ccccc32)cn1C 1663024 MIFSQZOAHJIZRZ-UHFFFAOYSA-N 459.594 4.233 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2)c1 4054970 HBMYBJSAULJZLZ-LADGPHEKSA-N 455.986 4.433 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCCC1 4104585 UFJCAFYJWNNLAA-RSXGOPAZSA-N 465.594 4.178 0 1 JIAF O=C(COc1ccc2ccccc2c1)Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2 4455438 SOGHBXACCLRROI-WJOKGBTCSA-N 451.935 4.459 0 1 JIAF COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)O)cc1NC(=O)OC(C)(C)C 10450389 ZXKLVPIGTCWXDR-CQSZACIVSA-N 498.985 4.360 0 1 JIAF CNC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n1C(C)C 28951320 KDEUYMVLEIDROU-FGZHOGPDSA-N 496.579 4.421 0 1 JIAF C[C@H]1CN(Cc2ccc([C@@H](C)C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@@H](C)N1 34849864 HQMIOCCKYFLZIK-QHAWAJNXSA-N 452.618 4.215 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4CC[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 36187770 JFNSTQOJRFLZLL-WMGXJHCHSA-N 487.566 4.051 0 1 JIAF O=C(Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OC[C@H]1CCCO1 38211844 GCDKVKYHMMJHOL-PIIWDFAUSA-N 498.539 4.140 0 1 JIAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)N(C)C2CCCCC2)cc(OC)c1OC 82143853 RWNURUOASQDMSN-UHFFFAOYSA-N 454.571 4.174 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82198190 NTIWCXQXSDEPHC-VJGNERBWSA-N 480.649 4.206 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@@H](C)CN3)cc1 82211910 CWSRUCQXIQLPBC-SFHVURJKSA-N 456.546 4.209 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O 95716356 WZUJPDXKDIOEEA-SWYRRKHMSA-N 486.678 4.244 0 1 JIAF O=C(NCc1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1cc2cnccc2[nH]1 96282776 RYSFMSXUGZKPFT-UHFFFAOYSA-N 459.449 4.345 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(C)cc3)CC(=O)[C@@H](C)[C@@H]2c2ccc(C)cc2)CC1 103217343 PVRNAJAWPSTRIO-MDQGVCTMSA-N 491.632 4.297 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2O)CC1)[C@@H]1CCc2nc(N)sc2C1 103253160 KVOQSAUGHJIHLQ-HSZRJFAPSA-N 491.705 4.489 0 1 JIAF CC(=O)O[C@@H]1C(C)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(=O)c4ccccc4)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 137274347 FXISXCYGAICATP-IMNYCCSCSA-N 478.585 4.278 0 1 JIAF COc1ccc(OCCN2CCC[C@H](COC(=O)c3ccccc3-n3c(O)cc(C)c3O)C2)cc1 169729247 YAXPUWBFKGUSGL-FQEVSTJZSA-N 480.561 4.153 0 1 JIAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cccs3)cc2[C@@H]1Cc1cccc(Cl)c1 202735187 GAPKQZHBJWOWGS-FCHUYYIVSA-N 477.051 4.359 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C\c4ccc5cc(C)[nH]c5c4)CC3)c2c1 206907458 DTHXYJAXYQVMEO-ABQMBVBBSA-N 484.600 4.361 0 1 JIAF CC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c12 222991977 LDNGFNBNQFCNDJ-UHFFFAOYSA-N 459.941 4.487 0 1 JIAF COc1ccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)nc1 225967928 VNYFFMBPDLEXAC-LLVKDONJSA-N 451.836 4.103 0 1 JIAF N[C@@H](CC(=O)N1[C@H](C(=O)Nc2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F 299824865 DWTVEANYCFBRHD-JOXUJNMQSA-N 459.512 4.162 0 1 JIAF O=S(=O)(c1ccc2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)[nH]c2c1)C(F)(F)F 587168694 MKTZWTRBONGPMA-UHFFFAOYSA-N 451.405 4.121 0 1 JIAF Nc1ccc(-c2ccc3nc(-c4ccc5ncc(I)n5c4)[nH]c3c2)cc1N 587188096 NMWWUBBXTFTMAO-UHFFFAOYSA-N 466.286 4.314 0 1 JIAF CC1(C)OC(=O)C([C@]2(C3CCCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)O1 587357952 VGMVUUPBIYIDHY-RXFWQSSRSA-N 468.477 4.272 0 1 JIAF CCCc1c(O)ccc2c1O[C@](Cn1cnc(C(=O)OCC)n1)(c1cccc(Cl)c1)CC2=O 587462993 SKXLOLZCNXOYJR-XMMPIXPASA-N 469.925 4.327 0 1 JIAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)ccc1O 587530010 AIXUJPQNLCARSP-WUFINQPMSA-N 488.492 4.411 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(O)ccc1I 587572590 WGQAZDIHUKSEBI-YLJYHZDGSA-N 460.223 4.405 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3OC[C@@H]1C 587739283 VAKKJPIZQFKDQG-SQQOMWROSA-N 495.295 4.214 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(COc3ccccc3C(N)=O)o2)N1 587751387 YEVWUNLSAYYCOG-QKVFXAPYSA-N 459.315 4.483 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H]2OC2CN(C(=O)OC(C)(C)C)C2)N1 587758678 CYXLLTOQXOJUII-PTPDTQQLSA-N 455.368 4.116 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc2ccnn2C)N1 587759761 MQWWUFOXWNGBMM-AFBRZQFHSA-N 481.410 4.281 0 1 JIAF CC(=O)Oc1cc(OC(C)=O)cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587812716 RMZQCLXNEGVCOU-FIKIJFGZSA-N 450.304 4.237 0 1 JIAF COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CSc1nnnn1C 587842785 GKZCKMNMSRVTPY-XUSGNXJCSA-N 492.418 4.210 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)N1 587855418 GBQNNTXTWLIBMP-GTJPDFRWSA-N 475.387 4.106 0 1 JIAF C[C@@]1(Cn2ncc(Br)c(Br)c2=O)NCCc2cc(-c3ccccc3)ccc21 962660408 CCLGONCEXSYKTQ-NRFANRHFSA-N 489.211 4.496 0 1 JIAF COc1cc2c(cc1OC)[C@@]1(CN3CCC[C@H]1C3)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678814 SBNGIPZIRMYVSW-CYFREDJKSA-N 460.496 4.342 0 1 JIAF Cc1ccc(C)c([C@@]2(c3cccc(S(C)(=O)=O)c3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963028764 PEOYSCZRKXUGEJ-WINIVTDRSA-N 460.599 4.052 0 1 JIAF CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)Nc1cccc(C(F)(F)F)c1 1772577616 IKEVYJVHDBSFLB-SFHVURJKSA-N 462.428 4.456 0 1 JIAF CN1CCN(c2ccc(NC(=O)c3cc(N(C)Cc4ccc(C(F)(F)F)cc4)ncn3)cc2)CC1 1772602686 SNIHPFWHOVWJTR-UHFFFAOYSA-N 484.526 4.136 0 1 JIAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 1772645563 QJWGZNXQYGKXDB-UHFFFAOYSA-N 470.483 4.387 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc(F)cnc2F)c1 1772657850 LYYQGUHPWUUGLT-OAHLLOKOSA-N 480.393 4.144 0 1 JIAF COc1cccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1 1857555712 LQJGONYAKPEXCP-KRWDZBQOSA-N 456.502 4.191 0 1 JIAF Cc1cccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccc2I)c1 1857751674 VMWOSFXPHGPMJJ-KRWDZBQOSA-N 474.220 4.209 0 1 JIAF CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1 1857774743 YNQRDDLLOZVPMU-UHFFFAOYSA-N 490.579 4.068 0 1 JIAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(=O)NC)nc3c2)nn1)C(F)(F)F 1911572155 OMYLTMKYXDGXRB-HSZRJFAPSA-N 487.457 4.200 0 1 JIAF CC(=O)O[C@@H]1CO[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(C)=C3C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 2356330943 DKBVAGXUMFWZAV-ZRMLBKHOSA-N 480.598 4.240 0 1 JIAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]3F)[nH]c2c1 2356336590 LVIJDVFEZBLVDQ-QFBILLFUSA-N 451.420 4.107 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC[C@H](C)C3=C(C2)[C@H](C)CC3)[C@@H]1O 2356471385 VFGJKAXBDKAONV-NNCLCCKJSA-N 450.616 4.289 0 1 JIAF COc1c(C)c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c2c(c1C(=O)O)C(=O)NC2 2356872484 YZFWGIKUFWHHBE-BZXROKRSSA-N 459.583 4.318 0 1 JIAF COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCN(c4ccccn4)CC3)[C@@H]2c2ccc(F)cc2)cc1 4757211 UDHIIIBRTDAAHQ-SQHAQQRYSA-N 488.563 4.062 0 3 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@@H](CC(=O)NC2CC2)C1 61923553 HUAGHRJLKPJUSS-HXUWFJFHSA-N 453.627 4.144 0 3 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079489 JDMWORKAIMWRIR-LSQMVHIFSA-N 481.955 4.487 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](Cc1ccc(F)cc1)CCC2 13834002 KKLFMCMEERQJRK-LGGSQGEXSA-N 482.527 4.413 0 1 JIAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccccc3)CC(=O)N21 16032496 HRFWDBNLHBTJOZ-VAVYLYDRSA-N 479.580 4.494 0 1 JIAF biogenic COc1ccc(CN2CC(=O)N3[C@@H](c4cccc(C)c4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 26772253 JXSXZIYWHWZDKG-NAKRPHOHSA-N 465.553 4.370 0 1 JIAF biogenic COc1ccc([C@H](C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)C2CCCCC2)cc1 28818720 QUCLWXUEZXWIRA-HHHXNRCGSA-N 463.622 4.494 0 1 JIAF Cc1ccc(S(=O)(=O)N(C[C@@H](O)COc2ccccc2)c2c(F)c(F)cc(F)c2F)cc1 31908926 BNGLRQJRJUTPSW-OAHLLOKOSA-N 469.456 4.187 0 1 JIAF CCOc1ccccc1-n1c(CN2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O 36381364 AOQNJFJGVODSPQ-UHFFFAOYSA-N 454.574 4.102 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccccc4)nc3)CC2)c2ccccc21 40957122 DWORNUFGAHPONA-UHFFFAOYSA-N 462.575 4.094 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccccc12 64548544 IQVIPHARSHGADA-MHWRTBLVSA-N 472.516 4.145 0 1 JIAF Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)c1nc2ccccc2[nH]c1=O)c1ccc(Cl)cc1 71341037 WGIANXOMUPACJJ-NRFANRHFSA-N 460.921 4.303 0 1 JIAF CCNc1nc(NCC(C)(C)CNC(=O)CCOc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 82119474 GGKTZLCPMRTXFL-UHFFFAOYSA-N 499.587 4.241 0 1 JIAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NCCCOC(C)C)c2cc1OC 82136530 ZNJMCYRAXIHQSC-UHFFFAOYSA-N 471.646 4.329 0 1 JIAF Cc1ccc2nc(N3CCN[C@H](C)C3)nc(NCc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2c1 84596164 NNECVJWMHBXNRQ-HXUWFJFHSA-N 498.606 4.418 0 1 JIAF c1cc(-c2nc3ccc(C4=NCCN4)cc3s2)cc(-c2nc3ccc(C4=NCCN4)cc3s2)n1 84652414 WVSFTTSSEDSGQU-UHFFFAOYSA-N 481.610 4.335 0 1 JIAF CCOc1nn(Cc2ccc(OC[C@H]3CSC(c4ccccc4)=N3)cc2)cc1CCC(=O)O 84756647 OELJCSIKUFRAPV-NRFANRHFSA-N 465.575 4.288 0 1 JIAF in-man CCN1C[C@]2(CCN(Cc3cccc(OC(C)C)c3)[C@@H](C)C2)N(c2cccc(F)c2)S1(=O)=O 95573387 WNTZNMGYVTUUFE-NBGIEHNGSA-N 475.630 4.423 0 1 JIAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO 95869038 QRIFYYIOWYYXRO-BSIFCXSSSA-N 482.412 4.363 0 1 JIAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874076 WBHSHGOVYTWHGE-WEWMWRJBSA-N 480.605 4.106 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169357282 JFNSTQOJRFLZLL-NLCRGRMESA-N 487.566 4.051 0 1 JIAF CCOC(=O)[C@H]1C(c2ccccc2)=NC(N)=N[C@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 169688718 HUYGYZDWZWKSOH-ZCYQVOJMSA-N 485.540 4.090 0 1 JIAF COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccccc2)cc1 209578177 QXAPJCBBUCXKAC-DHZHZOJOSA-N 466.603 4.028 0 1 JIAF CC(C)NC(=O)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1 221944281 ZWDKBWNMBRGLNJ-UHFFFAOYSA-N 478.597 4.089 0 1 JIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCN(C3CC3)CC2)c(-c2ccn[nH]2)c1 224426710 FBABBYCCWLCMFO-UHFFFAOYSA-N 488.926 4.176 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)cc(O)n2)CC1 299871882 ZJHQLCFLDXDEGP-JXQFQVJHSA-N 484.604 4.078 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(-n5cccn5)c(F)cc4[nH]3)ccc2s1 587035634 XESACYAFARDVCH-UHFFFAOYSA-N 493.520 4.434 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1cccnc1Cl)CC2 587552126 NRSXINSEXOPZOI-LJQANCHMSA-N 450.878 4.077 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)c3ccc(Br)cc32)N1 587845681 RUYGRJOPBIGWHA-MLCYQJTMSA-N 489.204 4.306 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)s2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587849305 SIAKWRAPPLBFNN-YYSFKGJASA-N 460.752 4.213 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12C(=O)Nc1ncc(Br)cc12 961778371 CYUKAWMWKPZZLJ-HSZRJFAPSA-N 485.382 4.191 0 1 JIAF COc1ccc([C@@]2(c3cccc(C)n3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962674473 VMZQQLCGDBHMKL-NSOVKSMOSA-N 453.542 4.337 0 1 JIAF CCN(C(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1ccccc1C 962707701 YAMDQEMTXWGKPM-PGRDOPGGSA-N 452.448 4.410 0 1 JIAF CCOC(=O)CCCC[C@@]1(c2cc(F)c(F)c(F)c2F)NCCc2ccc(C(=O)N(C)C)cc21 962922996 LPMWOWIXDHANEB-RUZDIDTESA-N 480.502 4.458 0 1 JIAF COc1ccc(C2=C(Nc3cc(C)on3)c3ccccc3[C@@]23c2c(cnn2C)CCN3C)cc1 963953606 BKCKSWRJSNKSIK-MHZLTWQESA-N 453.546 4.451 0 1 JIAF O=C(C[S@@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)CC1 1772583227 WHIDTYLNLLBBBW-UUWRZZSWSA-N 486.559 4.286 0 1 JIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC[C@@]3(CCN3)C2)c(-c2cc[nH]n2)c1 1772621943 BBBADZMLEFKVCN-JOCHJYFZSA-N 488.926 4.224 0 1 JIAF COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)CCNC(=O)OC(C)(C)C 1857612986 MRYDFNYWSUVVBW-UHFFFAOYSA-N 467.522 4.423 0 1 JIAF CC1=C(CO)C[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O 2356512991 NDNDTMMVAVFLQO-WQSBEVPLSA-N 456.623 4.366 0 1 JIAF O=C(Nc1ccc(F)c(Cl)c1)c1cc([C@H]2CCCN(S(=O)(=O)c3cccs3)C2)on1 61926282 OCCCBPMKLVEIRC-LBPRGKRZSA-N 469.947 4.349 0 3 JIAF CC1(C)C[C@H](NCCc2ccccc2F)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 771173 YJWGPLGLCBUHDN-DEOSSOPVSA-N 489.595 4.013 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NCCCN1CCCC1=O 4153454 PZDYRPQPNFXLNZ-XCZPVHLTSA-N 485.584 4.459 0 1 JIAF COCCNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc2ccccc2c1 12246609 HOILFWQFKDSRQV-QPPBQGQZSA-N 460.603 4.214 0 1 JIAF COc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1 13471261 GKJVTZJLHFEZJH-FQEVSTJZSA-N 470.978 4.284 0 1 JIAF CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)c(Cl)c(O)c(Cl)c3OC)[C@H](O)[C@@H]2CO1 14723253 NGPVAYRDUVAHGY-YIKPVDIZSA-N 471.333 4.132 0 1 JIAF biogenic CC(=O)N1CCN(C(=O)/C=C/C2=CC[C@H](Sc3ccccc3C(C)C)C([N+](=O)[O-])=C2)CC1 27092723 FFZPSNRNURGDLB-NMXNWIABSA-N 455.580 4.008 0 1 JIAF CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCC(N)=O)C1CCCCC1 28822770 GAEJFRRXRHOGOO-UHFFFAOYSA-N 467.595 4.020 0 1 JIAF O=C1O[C@@H]2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)[C@H](c3c(O)c4ccccc4oc3=O)[C@H]12 28826685 YLBOFBHNQGLFGS-QFUCXCTJSA-N 480.428 4.051 0 1 JIAF NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1 40896167 QMAYPCNOXVCKRW-UHFFFAOYSA-N 450.908 4.013 0 1 JIAF CC(=O)O[C@@H]1[C@H]2CO[C@H]([C@H](C)CCC[C@H](C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@H]43)O[C@H](O2)[C@H](O)[C@H]1O 44361596 UNPUXBUKESCWCN-KTVYGYCHSA-N 492.653 4.119 0 1 JIAF NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82069139 SXHBSVGVWFAFQS-OAHLLOKOSA-N 471.357 4.206 0 1 JIAF COc1cc2nc(N3CCC(CNC(=O)c4ccoc4)CC3)nc(NCc3ccco3)c2cc1OC 82119320 FJUOBSVUKDZQPZ-UHFFFAOYSA-N 491.548 4.092 0 1 JIAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc2ccccc2c1)C3 82196144 GXVALOOJFLIVTG-UHFFFAOYSA-N 498.505 4.218 0 1 JIAF O=C(NC[C@@H]1CC[C@H](O)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12 84653672 HLZFNXPRACQSDC-GOTSBHOMSA-N 465.553 4.297 0 1 JIAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(C(=O)C5CCC5)C4)c4ccccc43)c(F)c2)cn1 95588225 XREFALVDTTWKHY-MHZLTWQESA-N 458.537 4.043 0 1 JIAF COc1cc(-n2nncc2COc2cc(C)c3c(c2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC3)cc(OC)c1OC 95596351 KNFVLVKRWRQYMN-PCKXHRCSSA-N 493.560 4.285 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(C(=O)C2CCCC2)CC1 95666623 JCRZWKIDIPEITI-JOCHJYFZSA-N 494.661 4.233 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95715599 CDADHUOSEIVGOP-FHAGJXEFSA-N 492.620 4.423 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95875145 IYTVWWNZWZBHQV-HZFUHODCSA-N 494.632 4.415 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@]4(OC)CC[C@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(C)CC[C@]315 96172362 MYQNMAVASRUUIC-KLBLOQMCSA-N 461.602 4.356 0 1 JIAF CS(=O)(=O)N1[C@@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299288 DITZXIXKRKPYIO-RTBURBONSA-N 499.600 4.005 0 1 JIAF C/C=C(\C(C)C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 119261201 DXUFRIYNOOTWEO-YAJFEMKSSA-N 476.698 4.116 0 1 JIAF in-man CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)[C@H](OC(C)=O)C[C@@]4(O)[C@@H]3CC[C@@H]2C1 138730962 NHHVQEFHQTULER-RBSOWLDUSA-N 486.605 4.354 0 1 JIAF O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1 167122677 JDIRNAZNRMEUIW-UHFFFAOYSA-N 477.572 4.409 0 1 JIAF COc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696095 CSPPXPIENWGPNS-YADHBBJMSA-N 450.560 4.077 0 1 JIAF Cc1cc(CC(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(OC(C)C)c4)C3)cc2)on1 169709455 WEPQYCUBEWCQTM-CVDCTZTESA-N 464.566 4.243 0 1 JIAF COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)[C@H](C)C(=O)NC(C)C)c1 204171562 PEJTUNMIBFQQFF-QGZVFWFLSA-N 474.565 4.099 0 1 JIAF N#C[C@@H]1CCCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1 207307263 RAKDVHGCCKGNID-UONOGXRCSA-N 490.614 4.205 0 1 JIAF CN(C1CCOCC1)[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)C1 261143921 NNOBGKDPTAWVHZ-QFZRFWILSA-N 479.587 4.414 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cc(Cl)c(O)c(OC)c1 299880235 LYOOZKPCNXHLBO-JTBPBNMFSA-N 477.941 4.459 0 1 JIAF N=C1N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3=CCCOC3)cc12 584905010 ZXMNKHTXDORUCR-VWLOTQADSA-N 489.919 4.090 0 1 JIAF in-vitro Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586945806 LWABEAFJENHOLW-CYBMUJFWSA-N 457.449 4.154 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cnc(Cl)s5)[nH]c4c3)cc2)CC1 587023605 RHCLDHHXOZZWOV-UHFFFAOYSA-N 466.998 4.340 0 1 JIAF C[C@H](c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1)n1cc(Cl)cn1 587082306 NWLYUKRLLZMIPM-GOSISDBHSA-N 492.027 4.064 0 1 JIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)cc2F)c1 587143338 CNPVSPRHUIIWTK-UHFFFAOYSA-N 472.476 4.498 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Cl)ncc4[nH]2)cn3C2CC2)C1 587171963 BMSIXGRJOLPLSW-ZDUSSCGKSA-N 466.948 4.385 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)nc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240079 QVCQVQTYBGHDDO-FYYVMTAXSA-N 451.365 4.275 0 1 JIAF CCOC(=O)C1(C(=O)OCC)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587346557 JJDDTLMKWXPWPH-NRFANRHFSA-N 470.493 4.316 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H](C(=O)OCC)CN(C(=O)OC(C)(C)C)CC1(F)F 587468557 YGBZGOFBIDHGAT-HJPURHCSSA-N 483.508 4.114 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587550037 ZDOXBIMFFXVNEW-MZLICYQSSA-N 497.297 4.336 0 1 JIAF Cn1c(SCC(=O)n2ncc3ccc(Cl)cc3c2=O)nnc1-c1ccc(Br)cc1 587655184 VMMQVALYPOFGFI-UHFFFAOYSA-N 490.770 4.040 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)Oc3ccc(Br)cc32)N1 587688471 XIFNUYQIYAUOSS-ZRNGKTOUSA-N 483.131 4.489 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](NC(=O)C(F)(F)F)c3ccccc32)N1 587709848 OHNNTEKBFQPQJB-NCDWJDPGSA-N 457.265 4.489 0 1 JIAF N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)c(NC(=O)OCc3ccccc3)c2)cc1 653721429 VQXSHYNCIQFRBL-BJKOFHAPSA-N 486.572 4.339 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@](c2cccnc2)(c2c[nH]c3ccccc23)N1 962646014 VYELBHLSNSQNAX-WMZHIEFXSA-N 453.420 4.352 0 1 JIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1cnc(C3CC3)nc1)N2C(=O)OC(C)(C)C 962706576 JPVDKIZDEVZDSI-CJFMBICVSA-N 453.514 4.234 0 1 JIAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2c1cc(I)nc2c1OCCC2 963117595 XECYEPOJVMBPDX-IFXJQAMLSA-N 450.295 4.260 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc(I)c1OC 963636145 PWGYIJWRUNQPHC-YUNKPMOVSA-N 483.346 4.339 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2[C@H]1CCO[C@@H]1c1ccnn1C 963863208 QOTRLBJNZNKMHH-GNRVTEMESA-N 455.555 4.184 0 1 JIAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cc3)n2)c1 1772599300 LRBYYJMSSHIJKG-DEOSSOPVSA-N 457.509 4.343 0 1 JIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cnccc2F)c1 1772622613 MBKBNMMCJIBBMO-OAHLLOKOSA-N 478.858 4.274 0 1 JIAF CCOC(=O)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(C[C@H](O)c2ccccc2)n1 1772640867 FFMOXDLAAFHUER-SFHVURJKSA-N 462.428 4.456 0 1 JIAF COc1cc(C(=O)NCCCCCCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc(OC)c1OC 1772655941 YNJAMCYNHUEXGC-UHFFFAOYSA-N 496.560 4.446 0 1 JIAF CN(C)CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccc3)CC2)C1 1857540544 WCLNITYOMFLRKI-LBZQVFOQSA-N 480.012 4.430 0 1 JIAF CCOC(=O)c1c(Nc2cc(NC(=O)CCC(=O)OC(C)C)ncn2)sc2c1CCCC2 1857653077 MCADMRUUGGBMPB-UHFFFAOYSA-N 460.556 4.008 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCCc3cnc[nH]3)C[C@H](c3ccccc3F)N12 2356491441 KVICJBLFDNXICL-UEEUSRRGSA-N 487.579 4.207 0 1 JIAF CC(=O)O[C@H]1CC(C)=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)C=C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]12 2356497198 DRNBOVKQXCXQLA-QRFJYOGYSA-N 464.599 4.127 0 1 JIAF COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61907556 LVERAUZZIOYUAX-SANMLTNESA-N 484.618 4.161 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OC)cc1OC 4054117 HPSPSJNPJJPDMG-AOYPEHQESA-N 460.530 4.163 0 1 JIAF COc1ccccc1N1CCN(C2CC3CC(N4CCN(c5ccccc5OC)CC4)CC3C2)CC1 13526170 GNGLKSIMQABWGM-UHFFFAOYSA-N 490.692 4.205 0 1 JIAF OC[C@@]1(CCCCc2ccccc2)C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 26003440 SKIDMCPEQHYTLO-IYGIIXAHSA-N 489.656 4.204 0 1 JIAF CCCCCOCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 27522493 LCAUJHWFNITUBU-YTFSRNRJSA-N 464.603 4.110 0 1 JIAF CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1 27861456 WXXSTUYYASQAAH-UHFFFAOYSA-N 450.930 4.357 0 1 JIAF Cc1nc(N)sc1S(=O)(=O)n1cc([C@H]2CCN(Cc3ccccc3)C2)c2ccccc21 28526556 VKTXPTDFLCKRFX-SFHVURJKSA-N 452.605 4.215 0 1 JIAF CN(C)Cc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 29047372 BGXUDHHWZOVVQE-AREMUKBSSA-N 464.516 4.252 0 1 JIAF C[C@H]1CN(c2ccc(Cl)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@@H](C)N1 29124735 YHAWWGXBDFCGFT-GASCZTMLSA-N 463.028 4.451 0 1 JIAF O=C(Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12)N1CCOCC1 40951994 BIZHBVVQAKQZDM-UHFFFAOYSA-N 466.339 4.019 0 1 JIAF OCCC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 43532429 AJQSWXHARPGOIM-PGVCKJCBSA-N 492.612 4.275 0 1 JIAF CC(C)[C@@H](NC(=O)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1)C(=O)NCCN1CCCCC1 45167566 HLAYJZPETAQMNR-HSZRJFAPSA-N 491.554 4.435 0 1 JIAF O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4cccc(Cl)c4)nn23)cc1 58591271 ZDRUVHBRKQJQIU-NRFANRHFSA-N 460.969 4.144 0 1 JIAF CN1CCC2(CC1)C(=O)Nc1cc(-c3ccc4[n+](n3)[C@@H](Cc3ccc5ncccc5c3)N=N4)ccc12 73197880 XQTFNQPIARMNIH-SANMLTNESA-O 476.564 4.338 0 1 JIAF O=C(OCCc1ccccn1)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081538 MMULCVBEJALERR-QGZVFWFLSA-N 455.967 4.497 0 1 JIAF CCc1nnc(C)n1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cc1 95585449 MVEBXCAYAOBDNE-UHFFFAOYSA-N 459.528 4.327 0 1 JIAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95676823 CHMWYEVRTWMFCL-UCGXPXSYSA-N 489.547 4.005 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccn1)CC31CN(Cc2cccc(F)c2)C1 95867469 LEPJIFUJBDPEEJ-RUZDIDTESA-N 472.564 4.013 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@H]34)cc2)cc1 95875384 ZMAZWNHIUCVENS-SDHSZQHLSA-N 489.582 4.232 0 1 JIAF Cc1cccc(N2CCN(C[C@@H](O)COc3cccc4c3C(=O)[C@@H](Cc3ccccc3)C4)CC2)c1C 96941787 YGNPAKBDYVGKFA-RRPNLBNLSA-N 484.640 4.463 0 1 JIAF Cc1cc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2 101363789 PGZYSMSBROYGAI-XVVVQISBSA-N 466.581 4.462 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)cc1 113880274 SKLNNPBNIUGKOC-FQEVSTJZSA-N 459.905 4.273 0 1 JIAF COCC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1 114344387 YOZQOXRJRWBJBE-QFIPXVFZSA-N 455.518 4.171 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(C)CCN1C 114821507 JHVXCKPKPWJTHM-OAHLLOKOSA-N 462.381 4.313 0 1 JIAF COC1CCN(C(=O)c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2F)CC1 142073048 LNBVDQRNYOIMFW-HRAATJIYSA-N 485.560 4.021 0 1 JIAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1 145904601 UFQDUCIOZJEAJB-IBGZPJMESA-N 477.594 4.091 0 1 JIAF CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cn2)cc1)S(=O)(=O)Cc1ccccc1 169341944 OBGXTAPORAKUQE-UHFFFAOYSA-N 472.632 4.140 0 1 JIAF CC(C)CC1(N)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 221286846 QYAYSQJTUHIKOT-UHFFFAOYSA-N 472.636 4.077 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(C4CCNCC4)c3)cc2[nH]1 225917441 NQIDKYDDEPOOGC-MUUNZHRXSA-N 497.555 4.062 0 1 JIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c[nH]c1=O 225978351 BVFVIFLOVGLFJR-UHFFFAOYSA-N 457.452 4.458 0 1 JIAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C 255264746 SKQXIRAMSJKHTH-GZSXJKAWSA-N 492.741 4.276 0 1 JIAF COc1cc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2cc1OC 586967631 CNFQDBSCYNRXAO-HUUCEWRRSA-N 465.579 4.429 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(-c3csc(Nc4cccc5ncccc45)n3)nc-2[nH]1 587016514 BPMCOFORZUYZGZ-UHFFFAOYSA-N 466.530 5.038 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(OCCN(C)C)cc2[nH]1 587140716 JLUIZQFZMKDTRY-NRFANRHFSA-N 483.009 4.362 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Cl)ncc4[nH]2)cn3C2CC2)CC1 587172800 MVSHBZCVWQCFQI-UHFFFAOYSA-N 466.948 4.209 0 1 JIAF COC(=O)[C@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342039 YKDWNHYZSVHZQC-DYRZZGSRSA-N 485.508 4.202 0 1 JIAF Cc1nc(NC(=O)CCC(=O)O)sc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587374570 KVOSJNCCYUTMGL-HYBUGGRVSA-N 484.505 4.374 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(NC(C)=O)c3)c(=O)c3ccccc23)c(O)c1 587665498 RKZPKEUMOBIRLA-UHFFFAOYSA-N 470.529 4.262 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC23CCN(C(=O)OC(C)(C)C)CC3)N1 587764064 BRBTUIOARJFNPB-YEJXKQKISA-N 455.368 4.118 0 1 JIAF O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Cc1ccccc1)c1ccccc1 653691252 PJSHKUZLSLGFCX-UIOOFZCWSA-N 496.563 4.205 0 1 JIAF O=C(N1CCC(n2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)CC1)C1(c2ccccc2)CC1 653721998 COUFORNPILSMKL-UHFFFAOYSA-N 457.452 4.417 0 1 JIAF COc1ccc([C@](C)(O)C[C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 962621353 JGPKUMJZWHLMIY-QHWMMSMNSA-N 483.561 4.483 0 1 JIAF O=C([C@@H]1Cc2ccccc2[C@]2(CCc3cc(I)ccc32)N1)C(F)(F)F 962707099 HSMDSEJRMREFPL-WMZOPIPTSA-N 457.233 4.127 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CCCC(=O)O)c1ccccc1F 963142881 MIYVKGSNSFVNJI-OPAMFIHVSA-N 464.515 4.027 0 1 JIAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963173070 FEBAXIHVUBWDTB-BYPYEFGHSA-N 460.235 4.410 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2cccn3cc(Br)nc23)N1 963179452 KVPUXDVLBNEKDH-ZFWWWQNUSA-N 474.664 4.457 0 1 JIAF CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2cnn(C)c2)ccc1Oc1ccc(F)cc1F 1772600841 KLKAHUNPCYFQQH-UHFFFAOYSA-N 494.498 4.436 0 1 JIAF Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOC[C@H]5C)cc4n3[C@@H](C)CC3CC3)cn12 1772607663 CFGOTAZMBODAOY-DLBZAZTESA-N 489.628 4.251 0 1 JIAF COc1cc(-c2nc3ccc(NC(=O)Nc4cccc(C(C)=O)c4)cn3n2)cc(OC)c1OC 1857586834 FNZUWLWYLXFOJE-UHFFFAOYSA-N 461.478 4.269 0 1 JIAF OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NCc4ccco4)ncnc32)O1 61897432 AZQSZUDSIAZBIK-LOSJGSFVSA-N 496.571 4.090 0 3 JIAF CC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3ccc(F)cc3)no2)cc1 61926854 LEFNXCYJEXOCDJ-QFIPXVFZSA-N 464.497 4.070 0 3 JIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCC(C)(C)CO 770966 ROJZRCUNYWVJOA-FPOVZHCZSA-N 493.373 4.213 0 1 JIAF CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccccn3)cnn2-c2ccccc2)CC1 8597748 TUEJLMKKYLCDEA-UHFFFAOYSA-N 461.566 4.312 0 1 JIAF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CCC3=C4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@]32C)C1 13339422 BCLIJRAYKVXPHA-NGCNUOTASA-N 452.591 4.348 0 1 JIAF biogenic O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1)c1cccs1 25199646 SEBVQSNKDRNBCT-YLJYHZDGSA-N 465.962 4.424 0 1 JIAF biogenic CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4OC)CC3)c(C(F)(F)F)c21 27850494 YKBFJTXYXWHURO-UHFFFAOYSA-N 493.457 4.213 0 1 JIAF CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1 28760257 PQQRMUXSDNKLKH-UHFFFAOYSA-N 465.937 4.444 0 1 JIAF CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1C 28890727 XWUDRNBSJSCNSR-UHFFFAOYSA-N 496.629 4.129 0 1 JIAF CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3=O)cn2)C1 35880237 IGXAHOUGRSJGEA-FQEVSTJZSA-N 465.479 4.265 0 1 JIAF CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)cc(C(C)=O)c1 36093268 KHIUUVSTTUGPRZ-CUNXSJBXSA-N 497.611 4.448 0 1 JIAF N[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1 40917133 DWWYEUGJDHYKSK-OFNKIYASSA-N 470.400 4.021 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 40952231 QPRZIOLHQZYFHB-UHFFFAOYSA-N 454.379 4.339 0 1 JIAF O=S(=O)(NCCO)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1 49053928 IEZFNUXVGKYXMU-UHFFFAOYSA-N 479.455 4.121 0 1 JIAF Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1 68249174 QDRMTYQLXZSORG-UHFFFAOYSA-N 472.420 4.348 0 1 JIAF CC(C)=CCN(Cc1ccc2ncn(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1 72108610 PSUDFPCJMWEZFB-UHFFFAOYSA-N 467.573 4.231 0 1 JIAF Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)NCc2cccc(C(F)(F)F)c2)c1 82147077 BYCVLUYVQXNWPO-LJQANCHMSA-N 497.521 4.103 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 82213920 HAFNSQYPNBULPS-RZDWPUGNSA-N 494.632 4.040 0 1 JIAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)NCc2ccccc2Cl)cc(OC)c1OC 82216672 XBRXYISDBNPRTO-UHFFFAOYSA-N 482.968 4.353 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95875144 IYTVWWNZWZBHQV-UPRLRBBYSA-N 494.632 4.415 0 1 JIAF O=C1N(Cc2cc(F)cc3c2OCOC3)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173158 AANNPRMIRTUEMY-UHFFFAOYSA-N 462.525 4.045 0 1 JIAF COc1cc(/C=C(\C)[N+](=O)[O-])c(-c2cc3c(cc2/C=C(\C)[N+](=O)[O-])OCO3)c(OC)c1OC 103227132 QFMGTQYNVRSNAT-PWHKKFIBSA-N 458.423 4.383 0 1 JIAF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(O)c3ccccc3C1=N2 103640316 QCGJUBKDSDWJKB-QFIPXVFZSA-N 477.520 4.212 0 1 JIAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CC[C@H](N2CCCC2)C1 144228379 JWDQBKBMDXXBQG-FQEVSTJZSA-N 453.550 4.074 0 1 JIAF CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)cc1 169311667 WSGFQMSQHBQLEI-UHFFFAOYSA-N 457.939 4.376 0 1 JIAF COC[C@H]1CCCN1C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207307428 MUHCBVZRUASUTD-UKRRQHHQSA-N 495.630 4.080 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2ncccc2c1 261075156 ATHCQCSSVYPJIN-SAIGFBBZSA-N 485.632 4.066 0 1 JIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc([C@@H]2CCCOC2)nc1F 299867080 PUMHGEYDOSEWHZ-SHACYNPGSA-N 450.445 4.010 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1cc(Cl)c(O)c(OC)c1 299880236 LYOOZKPCNXHLBO-RILVQHMOSA-N 477.941 4.459 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@H](O)c6ccccc65)[nH]c4c3)cc2)CC1 586900501 CQRQSNURYQUOBA-LSYYVWMOSA-N 495.627 4.174 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)ncc2[nH]1 586935285 HKAMPQBMAPRCED-CYBMUJFWSA-N 469.430 4.110 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(Br)c(C)c2[nH]1 586938653 XFYGQZVBXCDNPM-MRXNPFEDSA-N 454.415 4.407 0 1 JIAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586946081 NNNQESGUJWJUSF-UHFFFAOYSA-N 459.553 4.156 0 1 JIAF O=C1c2ccccc2-c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)nc3cccc1c23 587209706 SHRMJOHKBLCXCS-UHFFFAOYSA-N 456.523 4.134 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccccc1-c1ccccc1)([C@H](CCCN)C(=O)O)[C@@H](C2)C3=O 587431986 IZHUHQACRLSMQI-AWVRMFGXSA-N 457.526 4.445 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2cccc(N3CCNCC3)c21 587475235 NNDNJFBIBQKERY-GDLZYMKVSA-N 468.553 4.208 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2CC(C(=O)O)C[C@H](C1)C21CC(=O)c2ccc3c(c2O1)CCCC3 587518799 PXOOOZULXVZZJV-UWKPKHIFSA-N 455.551 4.247 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCNCC2)(c2ccc(Br)cc2)N1 587675679 ANVKTNNEMNJDRO-SPLOXXLWSA-N 497.250 4.034 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(C)c1ccc(Br)cc12 587685452 RDLOHLYFTDKZQY-DYBLOJMWSA-N 454.137 4.105 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](C(=O)O)Oc3ccc(Br)cc32)N1 587688076 WFNIDGXVELNZFE-WFDYNTDMSA-N 485.147 4.364 0 1 JIAF CCOc1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587801346 KLAABWZXTSVYSR-MCMMXHMISA-N 464.331 4.162 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809403 QDXSMQQESOGAKL-WHEQGISXSA-N 464.331 4.162 0 1 JIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(CCc3cc(F)cc(Br)c32)N1 962621922 AOUXBZFGUQWLTD-ACJLOTCBSA-N 460.221 4.276 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962949195 BWWYRIHVIIAZBX-RUZDIDTESA-N 475.507 4.431 0 1 JIAF Cc1onc(-c2ccc(Br)cc2)c1[C@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963466728 FAABWMDLKSWHCD-KSFYIVLOSA-N 457.324 4.289 0 1 JIAF Oc1nc(C2CCN(c3ccccn3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772615186 BJMLCZXQBMMDAF-GOSISDBHSA-N 487.633 4.402 0 1 JIAF COc1ccc(C(=O)N2CC(=O)N(Cc3cccc(OC)c3)[C@@H](CCc3ccccc3)C2)cc1 1857557193 QYEVAVSWZBAEKF-DEOSSOPVSA-N 458.558 4.190 0 1 JIAF Cc1ccc(C(=O)Nc2cccc3c2CC[C@H]3N2C[C@@H]3CC[C@H](C2)N3C(=O)C2CCCC2)cn1 1857569725 ZJHYFBJLRBSFNY-TVZXLZGTSA-N 458.606 4.495 0 1 JIAF COc1cc(CC(=O)Nc2ccc(CC3=CC(=O)O/C3=C/Br)cc2)cc(OC)c1OC 1857744505 XVLOMQFCOAWCMX-DEDYPNTBSA-N 488.334 4.156 0 1 JIAF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=NC2C3CC4CC(C3)CC2C4)[nH]1)C1CC1 1857765924 IQUHQOIQGCZYCW-FGSOGITGSA-N 458.532 4.243 0 1 JIAF CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CNCC3)c1 1911572362 ZJQILEZGHUJAIA-UHFFFAOYSA-N 497.603 4.217 0 1 JIAF C[C@H](CCC(=O)Nc1cccnc1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356754494 HSMGNWTYAUFARC-SSYSGRLVSA-N 484.681 4.398 0 1 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@@H]3Cn4c(nc5ccccc54)[C@@H]3N2Cc2ccccc2)cc1 59796547 HOCVPBZRBCNOGJ-VYCLJVNGSA-N 466.585 4.349 0 3 JIAF CCOc1cc2nc(=S)n(CCC(=O)N3CCc4ccccc4C3)c(O)c2cc1OCC 253497280 IABAQNIVOHAGFT-UHFFFAOYSA-N 453.564 4.244 0 3 JIAF Cc1ccccc1N1CCN(C[C@H](O)COc2ccccc2C(=O)CCc2ccccc2)CC1 13529313 LEJULLXRCKWRTM-VWLOTQADSA-N 458.602 4.372 0 1 JIAF COc1ccc(C[C@H]2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)cc1 13834007 HWJUINLUJXIHMD-BDNSWCJFSA-N 494.563 4.282 0 1 JIAF COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1I 40420292 KXVDTKITYDKKPD-UHFFFAOYSA-N 498.276 4.105 0 1 JIAF COc1cc2nc(N3CCC(N4CCC[C@H](CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC 40425371 VQVJOORGRHBCAX-FQEVSTJZSA-N 497.684 4.455 0 1 JIAF CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1 49808379 DLWMVUDMPMKGEE-UHFFFAOYSA-N 470.955 4.259 0 1 JIAF COc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1 95595516 OPQPSYHMMUZCTN-NRFANRHFSA-N 466.513 4.378 0 1 JIAF O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95873878 UUKGUSUARHZAIY-CYXNTTPDSA-N 460.553 4.344 0 1 JIAF NC(=O)c1ccc(C(=O)NCc2c(-c3ncco3)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1 96170092 NGBVKCDNKUEFEZ-UHFFFAOYSA-N 498.926 4.328 0 1 JIAF COc1ccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)cc1 100107001 ISOCTZGVKHHXBG-OOSCYNTBSA-N 470.573 4.036 0 1 JIAF CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)cc1OC 104112291 YAOSDEJVIOIVEI-XDCJIHQESA-N 471.550 4.499 0 1 JIAF CCOC(=O)CN(C)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114764871 UWJBTQUHJRUTMG-UHFFFAOYSA-N 454.615 4.146 0 1 JIAF COc1ccc(Cc2[nH]n(Cc3cccc(OC)c3)c(=O)c2Cc2ccc3c(c2)OCO3)cc1 148058057 UPJNGEQMNVXCHW-UHFFFAOYSA-N 458.514 4.152 0 1 JIAF Cc1ccccc1-c1cc(F)ccc1CNc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 167626206 KTNMINICNIMBSV-YVNNLAQVSA-N 497.534 4.211 0 1 JIAF Cc1nnnn1[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1[C@@H](C)OC2=O 204929890 RXZJBOOTDMUZFY-ZIPGEVIYSA-N 490.514 4.177 0 1 JIAF CC(C)(C)OC(=O)N1C(=O)[C@@H]2CC#CC=CC#C[C@@H](OC(=O)Cc3cccc4ccccc34)[C@H]21 299808110 MIIDJYDKTGKGRE-OYRHQHFDSA-N 455.510 4.023 0 1 JIAF CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CN(C)CC3)ncc1Cl 299824667 HDYRHPIWTLWGAO-UHFFFAOYSA-N 479.031 4.244 0 1 JIAF Cc1cc(C)cc(S(=O)(=O)c2nn(CCC(=O)O)c3ccc(C(=O)Nc4ccccc4)cc23)c1 299855845 GULCGVXWRSHQRM-UHFFFAOYSA-N 477.542 4.213 0 1 JIAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCc2ccccc21 299882089 PDYHZRITJPIMBG-IEZKXTBUSA-N 487.625 4.407 0 1 JIAF O=C1N[C@@]2(CCCC[C@@H]2c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1 474609251 OOGYPFJFLNRENV-LEAFIULHSA-N 460.622 4.237 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cnc(C(F)(F)F)[nH]c-3n1)C(=O)OC2 586915778 RLIJZIPAAGJGLH-WMZJFQQLSA-N 462.428 4.138 0 1 JIAF O=S(=O)(NCCc1nc2ccc(F)c(Br)c2[nH]1)c1c(Cl)cccc1Cl 586943514 ZGVNJOPDOGFBIO-UHFFFAOYSA-N 467.147 4.292 0 1 JIAF CC1=C(c2ccc3nc(/C=C\c4cc(Br)c5c(c4)OCCO5)[nH]c3c2)NNC(=O)C1 587001674 OZWNSXMGUBPNMJ-DJWKRKHSSA-N 467.323 4.023 0 1 JIAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4c(O)nc(S)nc4[nH]3)cs2)cc1 587013751 ATCZXVWRPLGGOO-UHFFFAOYSA-N 456.553 4.409 0 1 JIAF Fc1cccc(Cn2nnc(-c3nc4c(I)cnc(Cl)c4[nH]3)c2Cl)c1 587160540 CYESCKFLMBXQCB-UHFFFAOYSA-N 489.079 4.315 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cncc(I)c3)nc2c1 587186070 ZMKIOOMAASGBEH-UHFFFAOYSA-N 472.080 4.169 0 1 JIAF COC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348844 SKZUXZBNJNUYJG-JYFHCDHNSA-N 461.445 4.449 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ncc(I)s1 587570205 NKGLBRHENSUHHJ-BBRMVZONSA-N 451.241 4.156 0 1 JIAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587575212 DPHXZJUKOBRVDH-JYFHCDHNSA-N 499.475 4.459 0 1 JIAF O=N[C@H](C(=O)Nc1cccnc1)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576458 HCGPONAEUNDTCH-RWUBSVTLSA-N 481.464 4.418 0 1 JIAF COc1ccc(OC)c(-c2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n[nH]2)c1 587660816 HBYTWQIIPIPSDK-UHFFFAOYSA-N 470.460 4.298 0 1 JIAF Cc1cc2c(cc1Br)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587682218 RHTHNXUKAQTXFH-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587704657 KMLOUCNJMDTIPF-YGUVRBNJSA-N 454.258 4.364 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(CO)N(C)C=C2OCc2ccccc2)N1 587761001 RZUIBVNCFYSNKS-NPMXOYFQSA-N 459.359 4.198 0 1 JIAF CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n([C@@H](COc2cc(F)cc(F)c2)N=O)c1OCC 587945234 MBRQKDMSILMGED-SFHVURJKSA-N 498.479 4.190 0 1 JIAF CC(C)(C)OC(=O)Cn1cnc([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1 961792316 YEGMAAFDNJIJMF-QHCPKHFHSA-N 468.598 4.466 0 1 JIAF NC1=C[C@]2(CC1)c1ccncc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962477787 VGMJDYHAARJITD-LEAFIULHSA-N 467.525 4.174 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(N1)C(=O)[C@@H](c1ccccc1)Oc1ccccc12 962985049 AOGBKEDOHQVFOU-XVWGUNQUSA-N 455.844 4.164 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1[nH]nc(C(F)(F)F)c1C)N(C(=O)c1ccccc1N)CC2 963151712 YLHGOVQXQPYMDI-IBGZPJMESA-N 460.456 4.124 0 1 JIAF CCN(CCOC)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nc(O)sc5c4)c23)C1 1772581659 BKUGDAFBWXIFJY-ZDUSSCGKSA-N 483.619 4.350 0 1 JIAF O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNCc4ccccc4)CC3)cccc21 1772634351 RJFZRWZZAMXOMY-UHFFFAOYSA-N 488.657 4.180 0 1 JIAF COc1cc(C)ccc1-n1cc(C(=O)NCC(=O)NCCC2=CCCCC2)c2ccccc2c1=O 1772653021 SBDDERWTUMTGNB-UHFFFAOYSA-N 473.573 4.044 0 1 JIAF COc1ccccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3noc(C)c3C)cc2)n1 1857760907 XRANJRXEZLWYJP-UHFFFAOYSA-N 451.508 4.301 0 1 JIAF COc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@H]3c2ccc(F)c(F)c2F)ccn1 1911570575 GIDDAGWISFCFQW-KWCZIXHQSA-N 498.553 4.164 0 1 JIAF CC(C)(C)CCN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289295 SMLYIALRPHFMLK-BQJUDKOJSA-N 451.533 4.089 0 1 JIAF CCCCC[C@H](O)C=CC=C(CCCC[C@@H]1N[C@H](C)CCC[C@H]1CC(=O)O)C[C@H](O)CO 2356656002 DSVBYFSHEPEDNS-JFOHGXHASA-N 453.664 4.335 0 1 JIAF CC(C)(O)[C@H]1Cc2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c3c2OC2CCCC2)O1 2356728671 QRYKQYIUYXRNKT-HSZRJFAPSA-N 481.545 4.073 0 1 JIAF O=C(NCc1ccco1)C1=CC2=N[C@@H](c3ccc(Cl)c(Cl)c3)C[C@@H](C(F)(F)F)N2N1 104010591 QOEPMOZQEWIRNU-ZBFHGGJFSA-N 459.255 4.381 0 3 JIAF Cc1ccc(-c2nc([C@@H]3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)no2)cc1 201477048 UBDNGHWOWDRQEU-CQSZACIVSA-N 468.398 4.437 0 3 JIAF CCCN1CC(=O)N2C[C@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2128720 RCMAMXXFJKHDEP-HOYKHHGWSA-N 466.379 4.372 0 1 JIAF biogenic CCc1c(C(=O)C(N)=O)c2c(O[C@@H](CCc3ccccc3)C(=O)O)cccc2n1Cc1ccccc1 13605135 TZYIYVOQWGKQKV-DEOSSOPVSA-N 484.552 4.385 0 1 JIAF N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C/C1CCCCC1)[C@@H](O)CCCC(=O)O)C(=O)O 26503412 KYKYESRPYOZHHK-KLKJKBIKSA-N 451.629 4.311 0 1 JIAF CC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27197259 ODNKIHMUIGPTII-UFBLNJRQSA-N 486.552 4.040 0 1 JIAF CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2 28955256 KXWKFHVIYLHKHE-UHFFFAOYSA-N 457.640 4.360 0 1 JIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3cc4ccccc4o3)ccc2C[C@H]1C(=O)O 29416921 HKVDELXIQDZGLV-DQEYMECFSA-N 484.552 4.330 0 1 JIAF COc1cccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c12 40430870 DHVJWXQNKUKRQP-UHFFFAOYSA-N 464.499 4.146 0 1 JIAF COc1ccc(NC(=O)c2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO 43119770 HQNCOEJAAYGEKK-UHFFFAOYSA-N 452.454 4.385 0 1 JIAF COC[C@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC(F)(F)F)cc2Cl)c1=O 49111737 SDXCROWGNYZOPB-CYBMUJFWSA-N 453.248 4.493 0 1 JIAF CCOC(=O)c1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)cc1 72120116 BJXXOCNQJMAWRX-UHFFFAOYSA-N 451.335 4.482 0 1 JIAF COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccccc2)C2CC2)cc(OCCOC)c1 72175224 IREGTWXWZYXFIC-IZLXSDGUSA-N 480.649 4.175 0 1 JIAF CCOC(=O)c1sc2[nH]c(=O)n(C/C=C/c3ccc(O)cc3)c(=O)c2c1CCc1ccccc1 73314748 CGEGOONDJADCBC-RMKNXTFCSA-N 476.554 4.132 0 1 JIAF COc1cc2nc(NCc3ccc(Cl)cc3)nc(NCCCN3CCOCC3)c2cc1OC 82125609 FKAYOBDERPJCGT-UHFFFAOYSA-N 471.989 4.047 0 1 JIAF C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@@H]1C2(C)C 82196500 ZWGXRXVLJUBAPE-VWVXBLKWSA-N 450.579 4.266 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@H](C)CO2 95691237 HECXZILGRZYZSJ-CSODHUTKSA-N 487.563 4.184 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3C)c1 95877345 MVHWPZSPANPCTM-AVPJRLCVSA-N 478.614 4.233 0 1 JIAF O=c1cc(-n2cc(COc3ccc(Br)cc3)nn2)c2cc(Br)ccc2o1 103271626 OMDQTHQYXHOKRC-UHFFFAOYSA-N 477.112 4.478 0 1 JIAF CC(=O)N[C@@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N 149307505 HXUHHDBYIBYXPB-ASRFMACQSA-N 497.521 4.159 0 1 JIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(=O)N4CCCCC4)cc3)oc2c1 169135293 VAULHWNEMXLJDR-KRWDZBQOSA-N 460.534 4.136 0 1 JIAF O=C(Nc1cccc(Cl)c1Cl)N1CCn2c(c(O)n([C@@H]3C[C@H]3c3ccccc3)c2=O)C1 169725004 VSJDMLXRDCBYOT-WMLDXEAASA-N 459.333 4.439 0 1 JIAF Cc1ccc(-n2nc(C3CCN(Cc4cncs4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204750205 KYVWVMBAMJPEDY-UHFFFAOYSA-N 498.616 4.312 0 1 JIAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC[C@H]6CCOC6)cc5c4)n3c2)cn1 219107478 NFRHTHKVJSTXLN-MRXNPFEDSA-N 457.563 4.278 0 1 JIAF CC(C)(C)NC(=O)N1CCn2c(Cl)c(-c3cccc(OC(F)(F)F)c3)c(C(N)=O)c2C1 223406320 DLPHPAVKHHQHED-UHFFFAOYSA-N 458.868 4.130 0 1 JIAF CC(=O)O[C@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)OC(C)=O)[C@H]1O[C@@H]2C/C(C)=C\CC[C@@]1(C)OC(C)=O 238785653 UOMBURBYNOYDKO-DRRKFHLHSA-N 462.583 4.288 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(F)c(F)c2)[C@]12C(=O)Nc1ccc(F)cc12 299849299 FWMMQBNRSQTCTC-SLSDLSHTSA-N 468.431 4.419 0 1 JIAF COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C(=O)O)s2)cc1 299863141 ONGKCSSYAOSNJT-IBGZPJMESA-N 479.514 4.421 0 1 JIAF COc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-n1cc(C)nn1 299871143 XXAMDIJFDRFJMC-FQEVSTJZSA-N 470.577 4.330 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3ccc4[nH]nc(Br)c4c3)nc2c1 587007198 NRXSXLQBYGWZAS-UHFFFAOYSA-N 450.090 4.418 0 1 JIAF NS(=O)(=O)c1ccc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c2c1 587082195 IBDOCMSDIRXKFS-UHFFFAOYSA-N 450.907 4.452 0 1 JIAF CN(Cc1nc2cc(Br)c(Br)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170942 VGFVGNAFSJJQEK-UHFFFAOYSA-N 477.153 4.048 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(I)cc1C(=O)O)CC2=O 587470162 DXFLKGZZDDIXIY-KRWDZBQOSA-N 452.244 4.354 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587607258 LSCDTCUKAAJKBL-WIOPSUGQSA-N 467.543 4.300 0 1 JIAF CC1(C)OC[C@H]([C@H](OCc2ccccc2)[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)O1 587617958 RWBIIMWNLVDDQM-ULDOEVFSSA-N 462.498 4.459 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587766416 GSHHJICWQRUIHV-TVVUZDRGSA-N 475.402 4.403 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C)N2 587867666 BWAWSCGDIBDWRB-OTYXRUKQSA-N 474.365 4.165 0 1 JIAF CC(C)(C)OC(=O)NC[C@]1(c2ccccc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962625154 AYJSKISDSXLGKP-SXOMAYOGSA-N 461.562 4.102 0 1 JIAF CC[C@@]1(c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)NCCc2cc3cccc(OC)c3nc21 963049186 AWVUSNJSIPLEKI-SANMLTNESA-N 465.550 4.414 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(CCCC(=O)O)C1CC1 963060302 DKKFEVVYEWURBJ-CUVVAGTFSA-N 486.565 4.026 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1c(OCC(=O)O)ccc2ccccc12 963140148 JFSFCFAUYSXPBM-OXQOHEQNSA-N 484.530 4.096 0 1 JIAF COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N=c3[nH]n(C)c4ncccc34)c12 1857762920 LLUPRKKCIJTTEB-UHFFFAOYSA-N 454.494 4.147 0 1 JIAF Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 61921224 BEAMZMLOZOHNFH-ACXCVDCASA-N 493.607 4.002 0 3 JIAF CC[C@@H](O)CNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc(Br)ccc1OC 774120 MPGGWGBVYMXMIR-OAHLLOKOSA-N 475.339 4.289 0 1 JIAF CCSC1=NS(=O)(=O)c2cc(C)cnc2N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1540847 LPIKLYRTVMDFDT-UHFFFAOYSA-N 491.602 4.055 0 1 JIAF CCCCc1nn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1552277 CLIGTAMVAYBTCT-UHFFFAOYSA-N 465.561 4.331 0 1 JIAF O=C(O)C[C@H]1Nc2cc(/C=C/CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O 3807660 ULFCJKOYMHZEGE-AWQUAADZSA-N 461.606 4.320 0 1 JIAF C[C@H]1C[C@@H](C)CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C1 4048731 XGUDYUQTYXQFAO-KDURUIRLSA-N 463.582 4.050 0 1 JIAF Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)c1ccc(N(C)C)cc1 11788432 JWCOMTUCPYEHJG-UHFFFAOYSA-N 455.518 4.293 0 1 JIAF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CCCC1 13776495 VRHPIAZLQAIPJW-LBTCEWOCSA-N 464.610 4.147 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](Cc1ccccc1)CCC2 13833996 PEJOOMQGCINCRC-KDPVLRAPSA-N 464.537 4.274 0 1 JIAF CCNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 14951038 NPKXHOKPLZTAIT-LSWJPFSZSA-N 476.646 4.323 0 1 JIAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCF)[C@@H](C2)N(CC2CC2)CC[C@]314 28006734 HJNCNAIGIZQYNY-FQYQUSJJSA-N 473.592 4.442 0 1 JIAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NCc4ccccc4)nc3[C@H](C)[C@H]2[C@@H]1O 36356041 DCTSOISMPAIXCB-RGHWCNPSSA-N 471.667 4.207 0 1 JIAF biogenic CSc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1 40390921 BWXNTQVNDUQUGB-UHFFFAOYSA-N 462.575 4.120 0 1 JIAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC4CCCC4)nc32)c1 40949359 HKQRSTRNUGFONN-UHFFFAOYSA-N 451.477 4.272 0 1 JIAF Cc1c([C@@H]2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc2n1CC(=O)O 49035960 AWRPFVAKSARDKW-SANMLTNESA-N 460.555 4.371 0 1 JIAF CCCCn1ncc(C(=O)OCC)c1N(C(C)=O)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1 72142535 NHEDQCQZVUTGDG-UHFFFAOYSA-N 473.537 4.392 0 1 JIAF C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82218757 PTJAWVCOPWPBCS-WWEDSPNTSA-N 492.660 4.464 0 1 JIAF C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccc(C)nc3)c(C)c2)n1 84724289 JSZFKFRRJJLRNE-UHFFFAOYSA-N 457.494 4.064 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](OC)CN(C)C2=O 95687181 OMEUATMRNSVHPN-FVJLSDCUSA-N 487.563 4.184 0 1 JIAF Cc1noc(-c2ccc(N3C(=O)c4[nH]nc(C(C)(C)C)c4[C@@H]3c3ccccc3OCCO)cc2)n1 96176964 ZTPMMFVRWCDEJP-QFIPXVFZSA-N 473.533 4.187 0 1 JIAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)N(CC)[C@@H]21 100139203 MLMTXNTWPPABJX-DVIGZQFASA-N 469.585 4.171 0 1 JIAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)CC)[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)[C@@H]1CO 100141187 ZZIVBPHIEYPZMD-VCGCCVFASA-N 497.595 4.087 0 1 JIAF O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@H](c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1 101506834 CDKNIMJRBVGTLI-VJBMBRPKSA-N 473.539 4.352 0 1 JIAF CCS(=O)(=O)Nc1ccc(OC2CCC(F)(F)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146684583 BSVCYYJVCLRRNY-UHFFFAOYSA-N 465.522 4.252 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CC(F)(F)C3)nc12 148265038 ONXLAMCHPINMSP-UHFFFAOYSA-N 494.506 4.465 0 1 JIAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(-n2cccn2)cc1 148391558 MIEGANLRVQXVHP-OAQYLSRUSA-N 496.539 4.086 0 1 JIAF CCCNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 169694672 WHWSNJNEODHCAR-UHFFFAOYSA-N 464.954 4.397 0 1 JIAF Cc1nnc([C@]2([C@H]3CCCO3)N[C@@H](c3nc(-c4ccc(F)c(C)n4)c[nH]3)Cc3c2[nH]c2ccccc32)o1 169702930 WOVWSFKNIFKOFZ-WHCXKFMVSA-N 499.550 4.402 0 1 JIAF O=C(Nc1nc(C(F)(F)F)c(S(=O)(=O)Cc2ccccc2Cl)s1)c1ccccn1 198930091 AMMFQNCXSHAZJB-UHFFFAOYSA-N 461.874 4.437 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCC(N(C)C)CC3)cc2)n1 205141480 OXPZKAYILDTYSK-WMZHIEFXSA-N 466.630 4.157 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1 221271674 QRNMHAOSOLATHP-UHFFFAOYSA-N 485.005 4.351 0 1 JIAF Cc1sc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)nc1-c1ccc(Cl)cc1 221667336 AIVKCQOVERPJLV-HWWQOWPSSA-N 459.959 4.441 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299877515 HKVZKZKDRAYNDO-LJGDZFJRSA-N 463.578 4.038 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 299886689 XPXRFTSQFPORIF-BOMJQTHASA-N 496.648 4.158 0 1 JIAF Brc1cnc(Br)c2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc12 587039755 FNFZZAIGMMTYCG-VXGBXAGGSA-N 454.191 4.429 0 1 JIAF O=S(=O)(c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2c1)N1CCOCC1 587064686 MOPFLNDFPVEUQX-UHFFFAOYSA-N 473.938 4.076 0 1 JIAF COc1cc(C)c(N)c(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1 587250059 RQUQDJWCQZVIDM-UHFFFAOYSA-N 484.604 4.129 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)OCC)CC2=O 587474295 GEECFQOWWZFOLO-AVRWGWEMSA-N 461.555 4.259 0 1 JIAF COC(=O)CN[P@](=O)(Oc1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 653713267 SMLBUUJNHKMMIR-UMSFTDKQSA-N 481.397 4.494 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)([C@H](C)Oc1ccccc1O)N(C(=O)c1ccccc1N)CC2 963149264 UAYSGJOUNYZYSH-CBZJRKILSA-N 462.546 4.373 0 1 JIAF CCOC(=O)C[C@]1([C@@H](C)CC)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963151774 HGTIKMGJMIYDQX-QLXKLKPCSA-N 454.567 4.179 0 1 JIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(/C=C\CN)c3)cc2NC(=N)C1 1772610314 PVSXEDOIPKCQMR-WAYWQWQTSA-N 460.582 4.131 0 1 JIAF Cc1ccc(CCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1 1857539518 JYZNZGFWMZHQSU-XXBNENTESA-N 493.681 4.124 0 1 JIAF COc1cc(F)c(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc1OC 1857560313 NECWNYWGIXYIIO-UHFFFAOYSA-N 451.336 4.039 0 1 JIAF COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2-n2cccc2)cc(OC)c1OC 1857591217 CXQNPMVLHSFEBA-UHFFFAOYSA-N 464.547 4.367 0 1 JIAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccc(F)c(F)c1)c1ncc[nH]1 1857747525 PYPHCPPNCINYFF-PDWGEAQMSA-N 486.478 4.063 0 1 JIAF CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(CC)cc2)nc2nnc(C)c-2c1N 100448516 SXPOYFMLXFUVSN-UHFFFAOYSA-N 462.579 4.350 0 3 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCN(CC)CC)c1 4152506 AYSYRTIRRVKIGZ-NOZRDPDXSA-N 453.583 4.034 0 1 JIAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@@H]1C 4732508 OVYKXXDVCLBLAQ-JTQLQIEISA-N 493.301 4.446 0 1 JIAF COc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1 13983791 STMKNDVTNDOWMY-UHFFFAOYSA-N 453.970 4.299 0 1 JIAF COc1cc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3nc4ccccc4s3)s2)ccc1N 40933652 BTAXEBZKCOYUKC-UHFFFAOYSA-N 468.560 4.046 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3ccc(C(F)(F)F)n3)cc12)C(=O)O 43194940 WOQIQKYKNMVGLZ-IBGZPJMESA-N 481.452 4.178 0 1 JIAF COc1c(N2CC[C@@H]([C@H](C)NC(C)C)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71319403 MQFPHOIGJGZROC-QWHCGFSZSA-N 460.575 4.012 0 1 JIAF CCN(CC)CCCNc1nc(NCCc2ccccc2OC)c2cc(OC)c(OC)cc2n1 82128116 QSTVKKMFSPPRJM-UHFFFAOYSA-N 467.614 4.454 0 1 JIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(Br)o1 82157696 QHBGODMNUWGYJV-UHFFFAOYSA-N 478.299 4.234 0 1 JIAF COc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ncc(C)o2)cc(OC)c1OC 82166979 PIZWIGGAFXVNKX-UHFFFAOYSA-N 476.489 4.474 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198114 PVHCVWRROHAVCD-PKTZIBPZSA-N 491.588 4.375 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@H](C)N3)cc1 82207174 GZJCEXRKQIKMNV-AWEZNQCLSA-N 475.376 4.190 0 1 JIAF N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)ccc1F 84618791 QJQHBMMHTBWFLJ-NOZRDPDXSA-N 474.511 4.021 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1 95867079 CZYAMEAXHYAFHA-RLSLOFABSA-N 477.605 4.031 0 1 JIAF NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 113664327 AUFYEEJEQHHJNN-VWLOTQADSA-N 471.488 4.212 0 1 JIAF COc1cc2c(cc1OC)CN(c1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2 137665516 DGDWELDRXNYFHM-UHFFFAOYSA-N 488.588 4.015 0 1 JIAF CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 143401624 SJXPNFQVEDVGNN-CABCVRRESA-N 454.449 4.321 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1CC(=O)c3ccccc3C1)CC2 143899248 IYRJKMBOKJQJKV-IBGZPJMESA-N 487.527 4.458 0 1 JIAF CC(C)(C)c1cc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N5CCCC5)nc34)c2)no1 148092707 QDJSSIURODWBPV-UHFFFAOYSA-N 476.516 4.441 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CC(C(=O)N(C)C)C3)no2)cc1C#N 202706553 XSYSBJURQBNRCZ-QHCPKHFHSA-N 471.561 4.070 0 1 JIAF O=C(c1cnc2ccc(-c3ccc(O)c(Cl)c3)cc2c1NCCN1CCNCC1)C1CC1 203797930 LKTSHZSAINNFOK-UHFFFAOYSA-N 450.970 4.171 0 1 JIAF COc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2ccc(Cl)cc2-n2nccn2)no1 218102108 NWUOMBGAQQVYBN-INIZCTEOSA-N 471.304 4.220 0 1 JIAF CC1(C)[C@@H]2CC(=O)O[C@]2(C)c2nc3c(cc2[C@@H]1O)[C@@H]1CC(=O)O[C@@H](c2ccoc2)[C@]1(C)CC3 238738059 YLSUPZOCEGYMQL-PQTKUSSNSA-N 451.519 4.250 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C[C@H](O)[C@@]2(C)[C@@H]3C[C@@H](O)[C@@H]2[C@H](C)[C@H]2CC[C@H](C)CN2)C1 255201238 BXYYWRQHTUMIRK-AFDJKIMQSA-N 473.698 4.463 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(I)cc2[nH]1 586935791 GNBVBFUVBBMWDI-MRXNPFEDSA-N 489.766 4.497 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccnc(Br)c3[nH]2)C[C@@H]2CCCC[C@@H]21 586957471 BBWSFRYPJMJVHA-JQFCIGGWSA-N 461.385 4.415 0 1 JIAF Nc1cc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 587012356 XNPPZQFMZALQKK-JJNRPBTQSA-N 476.962 4.170 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C(=O)OC)ccc4[nH]3)cc2)c1C(F)(F)F 587115289 RMEOZOFBOFFUBJ-UHFFFAOYSA-N 458.396 4.398 0 1 JIAF COc1cc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC 587589812 AMQWVIUYLXIHRA-BKMJKUGQSA-N 480.469 4.140 0 1 JIAF C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)nc2)C1 587661727 SJPWWNCOMJVYSB-QZTJIDSGSA-N 492.576 4.253 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(F)c(Br)cc12 587728694 FXJPGGIWJLZLEK-IWEMQMMOSA-N 458.100 4.220 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cccc(N)c1C(=O)c1cccc(N)c12 587743966 FVAKDJKKBKMBMZ-BGJPBQGDSA-N 452.327 4.123 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC2)N1 587744062 QKFMBSCZADIZNL-BQXHSLBWSA-N 471.367 4.240 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(N)ccc(N)c12 587747628 QXIAKIGPIVJRHN-QVQLBTGDSA-N 452.327 4.123 0 1 JIAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OCc1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587802209 QAMPRMIECVFAQL-JHNFZEFCSA-N 490.369 4.260 0 1 JIAF COc1ccc(/C=C/[C@]2(C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807304 MSEALLREEFTSCX-SMNXFNSPSA-N 450.304 4.133 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1cc(C(F)(F)F)ccc1=O 587865294 SOCYMRCEIVUHKD-UHFFFAOYSA-N 459.346 4.489 0 1 JIAF Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653830252 YQVJDUNPTRCCKN-RLYAHCFGSA-N 479.617 4.166 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962704192 UTPKLKKWTQMJDV-CVDCTZTESA-N 481.442 4.092 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2c(Br)cccc2Br)N1 963238477 ZFVRHBUPBSKTFQ-SJLPKXTDSA-N 462.141 4.448 0 1 JIAF CCOc1ccc2nc(NC(=O)C[C@@]3(C)N[C@H](C)Cc4c(OC)ccc(OC)c43)sc2c1 963611261 QQTBFZOQNYXYJI-JBEBIEQOSA-N 455.580 4.490 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(C(F)(F)Cl)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773424 CUPBQVPJEGWADM-JOCHJYFZSA-N 462.880 4.500 0 1 JIAF C[C@H](CO)NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772580227 NTRAKVAAPWCRRE-OAHLLOKOSA-N 493.926 4.090 0 1 JIAF COc1ccc(-c2ccccc2CNc2c(C)nc3c(N4CCOCC4)nccn23)cc1OC 1772633087 BNUPNHXLPUZNFM-UHFFFAOYSA-N 459.550 4.171 0 1 JIAF O=S(=O)(NCc1cn([C@@H](c2ccc(OCc3ccccc3)cc2)C2CC2)nn1)c1ccc(F)cc1 1857543409 WMMGNKAFPRSZPA-AREMUKBSSA-N 492.576 4.474 0 1 JIAF Cc1ccccc1NC(=S)N1CCc2c(sc(NC(=O)c3ccccc3C)c2C(N)=O)C1 1857576328 RUHCLWONDZXWAW-UHFFFAOYSA-N 464.616 4.471 0 1 JIAF Cc1ccc2c(c1C)C1=CC[C@@H]3[C@@]4(C)[C@H](O)[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 1857639622 UQHIDUFLVMUODM-QLZKPUITSA-N 454.651 4.177 0 1 JIAF COC(=O)c1cc2c(NC(=O)Cc3ccccc3)cccc2n(Cc2ccc(OC)cc2)c1=O 1857750881 KTSWZKVHAYXXGE-UHFFFAOYSA-N 456.498 4.026 0 1 JIAF O=c1ccccn1Cc1ccc(-n2cc(Cn3ccc4nc(-c5ccccc5F)nc-4c3)nn2)cc1 1857755912 ITVSVJWCRWWXII-UHFFFAOYSA-N 477.503 4.028 0 1 JIAF CCNC(=O)c1cc(Oc2ccc(NC(=O)c3nn(-c4ccc(C)cc4)c(=O)cc3C)cc2)ccn1 1911572209 QNWPYQPIRDXOOW-UHFFFAOYSA-N 483.528 4.039 0 1 JIAF CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3ncn(C)c3n2)c1 1911580641 VNDAACJOCLCWIP-UHFFFAOYSA-N 482.548 4.067 0 1 JIAF COc1cc(C=C2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)c2ccc(O)cc2)ccc1O 2356421568 NYOJCGUMMQIVQV-RLWLMLJZSA-N 478.497 4.449 0 1 JIAF C[C@@H]1C2=CC(=O)OC2=C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C=Cc1ccccc1)[C@]1(O)C(C)(C)CCC[C@]21C 2356515795 ATXDIAGUPUENCR-QUFWYFRHSA-N 478.585 4.183 0 1 JIAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 4110940 QAICVUGPWYZAJL-SQJMNOBHSA-N 482.577 4.218 0 3 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 4051888 CFKKMFQVUBGPSI-ODGPQVTHSA-N 479.577 4.303 0 1 JIAF COc1ccc(Cn2cnc3c2C[C@@H](CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C 13446949 VGJGIWFFVOTPNK-VWLOTQADSA-N 481.596 4.326 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(Cl)cc3Cl)=NO2)cc1 13489899 QYKFGYOYCLBODN-HXUWFJFHSA-N 490.368 4.440 0 1 JIAF O=C(N[C@@H]1CN(C(=O)Nc2ccc(F)cc2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 15671863 SJPJGALYQLLKEK-JWQCQUIFSA-N 477.536 4.192 0 1 JIAF biogenic CCCCCNC(=O)CC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCCC 40403896 KWJACXQCCJXTSU-GOSISDBHSA-N 494.485 4.033 0 1 JIAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCCCOC(C)C)nc(NCCc2ccc(F)cc2)n1 45229614 ZIRHDWFBWUATDC-QFIPXVFZSA-N 459.610 4.337 0 1 JIAF COc1ccccc1CCNC(=O)c1cc(Br)cc(N2CCN(c3ccncc3)CC2)c1 45355231 QGUGCEFDAYGKRE-UHFFFAOYSA-N 495.421 4.152 0 1 JIAF O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CCC1 72124965 PSZMIFYUHRJARQ-UHFFFAOYSA-N 450.558 4.438 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82198191 NTIWCXQXSDEPHC-QKDODKLFSA-N 480.649 4.206 0 1 JIAF CN(C(=O)Cc1cnc[nH]1)[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 84634234 BMHSCBQREOFXHI-SANMLTNESA-N 484.556 4.427 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 95687848 JFLMHRKNEZCKKO-RNHFSVANSA-N 473.658 4.421 0 1 JIAF CCOC(=O)c1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1 96258060 BIJLCFMIKYQEBN-UHFFFAOYSA-N 472.979 4.465 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(=O)N(C)C)CC1 96921644 HJDSISDQNHYQBG-UHFFFAOYSA-N 487.963 4.106 0 1 JIAF COc1cc(F)ccc1[C@H]1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1Cc1ccccc1 116829553 ICRUVSLUUVTCDG-RUZDIDTESA-N 485.563 4.054 0 1 JIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2CCOCC2)nc1F 118749017 GKNHZGHUSLOLRK-DEOSSOPVSA-N 450.445 4.010 0 1 JIAF O=C(N[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCc2[nH]nc(-c3ccncc3)c2C1 145851899 YUTGWZHGTFEJKN-HXUWFJFHSA-N 472.618 4.419 0 1 JIAF CN1CCC(c2ccc(Nc3nc4c(Nc5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1 147009397 VNVMQTTUGXKRDW-UHFFFAOYSA-N 476.606 4.429 0 1 JIAF O=C(O[C@@H]1C=C[C@H](n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1cc(Cl)cc(Cl)c1 169324085 PQZKFSBOCBYNFA-VQTJNVASSA-N 457.313 4.092 0 1 JIAF Cc1ccc(-n2nc([C@@H]3CCCN(Cc4cncs4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204757436 ANKCCOTVFOUZBY-LJQANCHMSA-N 498.616 4.312 0 1 JIAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)c1 205117793 PAYTXAKBOHGCDD-MUUNZHRXSA-N 475.589 4.212 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]21C 253916065 UWNQSONNONTGTF-FKURRREFSA-N 486.605 4.336 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 299877279 GZLNHHRFLHMNJK-WZANFSFOSA-N 486.653 4.291 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)c2)o1 586923761 UTJBBKLISBWATP-UHFFFAOYSA-N 454.405 4.307 0 1 JIAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(OC(C)C)cc3[nH]2)cc1 586933324 LPRLRGTUYFOINO-UHFFFAOYSA-N 492.557 4.094 0 1 JIAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc12 586985207 LPMVQXBYLMTGEL-UHFFFAOYSA-N 499.390 4.495 0 1 JIAF CC1=C(c2ccc3nc([C@@H]4C[C@H]5CCCC[C@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)NNC(=O)C1 587028708 ZKEZDWYLTORTJY-YHYVQYDKSA-N 475.618 4.455 0 1 JIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c(S)nc(S)nc5[nH]4)c3n2)cnn1C 587128518 BFLJNCJAVJUOKC-UHFFFAOYSA-N 499.576 4.247 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(OC)c(C)cc4[nH]2)cn3C2CC2)CC1 587172839 MPWUYHIIHBAEGI-UHFFFAOYSA-N 475.568 4.478 0 1 JIAF N[C@@H](N=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587173137 QUHWZGYJJMZTIH-BZQUYTCOSA-N 489.555 4.060 0 1 JIAF FC(F)(F)c1ccc(-c2nc3c(S)nc(S)nc3[nH]2)c(I)c1 587179083 PZXCKKJORLDUEG-UHFFFAOYSA-N 454.240 4.221 0 1 JIAF Nc1cccc(C(=O)O)c1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587248541 SUSONHTWLGSVAB-UHFFFAOYSA-N 476.436 4.330 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc41)[C@@H](C2)C3=O 587453334 RSYSSRLNZWSDPV-UUOWRZLLSA-N 467.930 4.178 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581562 HZRAXUCHGDEVPI-XAXKJMDRSA-N 459.498 4.182 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597559 QXRRCESCRGDIKF-YIXXDRMTSA-N 476.481 4.170 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1O 587728902 UFRADAYRTWWQGI-CLTRCRFRSA-N 495.295 4.301 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587809401 QDXSMQQESOGAKL-MCMMXHMISA-N 464.331 4.162 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2S(C)(=O)=O)N1 587850034 OCQYFSKEPACCPV-HUTHGQBESA-N 477.193 4.378 0 1 JIAF C[C@@]1(c2cc(Br)cc(F)c2F)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962637223 QYPJENRDPLNGMM-RHSMWYFYSA-N 466.200 4.488 0 1 JIAF COc1ccc([C@@]2(c3cnccc3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1OC 962963841 IUYJOGRTWGAAMP-KOSHJBKYSA-N 474.891 4.230 0 1 JIAF Cc1cccc(C)c1[C@]1(CCc2ccc(Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963223374 QDBGJSQTEKJAPH-UXWDXCIHSA-N 489.019 4.314 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]34C(=O)Cc3ccccc34)nc(Cl)nc21 963916169 SFZWZFBYELUERJ-RUZDIDTESA-N 459.937 4.198 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC(=O)Nc3nc4ccccc4s3)CC1)C2 1772586901 KUWSQCPQRFARCS-SFHVURJKSA-N 479.602 4.409 0 1 JIAF CC1=C[C@H](CNCCN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356302083 LOABNAOCKSARSU-GVAUOCQISA-N 452.643 4.364 0 1 JIAF CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)OC(=O)C=C[C@]56C[C@]46CC[C@@]23C)OC1=O 2356469700 XYEDKUVFIZKJOE-WJVCOHNYSA-N 498.660 4.481 0 1 JIAF C[C@@H]1O[C@H](OCCCCCCCC=CC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356755510 SCZSSSOEHFCMKR-JBLZDJPZSA-N 459.539 4.187 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@H]2CCCNC2=O)C3=O)C[C@H]1O 2356787629 BNUBONBNINADSG-SAYMBASOSA-N 482.621 4.154 0 1 JIAF CN(Cc1ccccc1)C(=O)c1ncn(Cc2ccccc2)c1C(=O)N(C)Cc1ccccc1 36388606 IBLDIXGOSZPCGS-UHFFFAOYSA-N 452.558 4.476 0 3 JIAF CC(C)(C)n1nnnc1[C@@H](c1ccnc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 95603756 SLMPNWVSNCXORD-XMMPIXPASA-N 482.592 4.046 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 771422 NKUUNFFAYAAFAD-WIOPSUGQSA-N 464.518 4.146 0 1 JIAF Cc1ccccc1Nc1cn(CCOc2ccccc2)c(=O)n(CCOc2ccccc2)c1=O 1861256 JTRDAAUWAHJVSQ-UHFFFAOYSA-N 457.530 4.220 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc2oc(=O)c(C)c(C)c2cc1Cl 9033935 OODUUBFVFQEULL-NRFANRHFSA-N 494.931 4.050 0 1 JIAF biogenic Cc1cccc(COc2nn3c(-c4nc(-c5cccnc5)no4)nnc3c3c2C2CCC3CC2)n1 13580817 MSSJDNLPCMINCW-UHFFFAOYSA-N 466.505 4.274 0 1 JIAF COc1cc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC 13782861 YQLQTQMHZRZKKJ-UHFFFAOYSA-N 455.562 4.141 0 1 JIAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 15955266 MEAPOSFJHQHLPZ-AMGIVPHBSA-N 499.954 4.435 0 1 JIAF biogenic C[C@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624798 MCVJTZAENNGXTM-VIAOHTPZSA-N 450.660 4.475 0 1 JIAF in-vitro Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1ccc(F)c(CC(=O)O)c1 72116202 HQZSKUFYKQHNFM-FQEVSTJZSA-N 464.493 4.290 0 1 JIAF O=C(N[C@H](Cc1ccccc1)C(=O)OCCc1ccccn1)c1csc(-c2ccccc2)n1 82069175 FYMWMOKDSRDVSQ-JOCHJYFZSA-N 457.555 4.332 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82198620 XTRFZNBZOZGNBU-DYESRHJHSA-N 492.975 4.213 0 1 JIAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H]1CCCC[C@H]1N2 82206065 OZAYAGYREYBFQT-WOJBJXKFSA-N 454.546 4.016 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3ccc(F)cc3)cs2)CC1 82222840 XAHCEOXVRYXVJM-SFHVURJKSA-N 480.631 4.220 0 1 JIAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc(OC)c3)n2)cc1 84690514 IWCFXTOKWYWHGJ-OAQYLSRUSA-N 487.603 4.009 0 1 JIAF O=C(NOCC1CC1)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F 84738971 DDHMFHZVMCWHNC-UHFFFAOYSA-N 466.254 4.122 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1)[C@@H](C)CO2 95687535 QEKLYLLEAKQNJC-RNHFSVANSA-N 467.610 4.041 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C 95690471 YEIJZPFIQUPCSE-WYEJZRMESA-N 459.631 4.031 0 1 JIAF CSc1ccc([C@@H]2[C@@H](C(=O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 100287525 UCCUWMISPXSPNY-RBUKOAKNSA-N 451.573 4.029 0 1 JIAF CCCSc1c(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](OC)(C4)C3)cnn1-c1ccc(C(=O)O)cc1 101580012 BVIYZCQLSQGNHS-OHQUYELGSA-N 469.607 4.396 0 1 JIAF Cc1ccc(-c2nnc(CN3CCC(n4nc5ccccc5n4)CC3)o2)cc1Br 103199991 DIUYKZZJAIBGAX-UHFFFAOYSA-N 453.344 4.389 0 1 JIAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)CC1 104186633 LEXJVXCCOPTJEO-LMSSTIIKSA-N 482.628 4.199 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1[C@@]21N=C(N)N(CC(F)(F)F)C1=O 141763740 ASRQRVJKDUDBQT-RWRPHHHKSA-N 451.533 4.321 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@@](/C=C/CCCCc4ccccc4)(CO)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169313372 FFDLMZVFAMECDN-ASDLFBDJSA-N 489.656 4.283 0 1 JIAF C[C@@H](N1CCc2nc(-c3ccc(F)cc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343640 KFMPMVPYXQMNGP-OYLFLEFRSA-N 485.535 4.154 0 1 JIAF Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2C)c1 261167824 SGLZTIIDKHPCTL-SFHVURJKSA-N 451.386 4.166 0 1 JIAF CC[C@@H](C)[C@@H](CN1CCC(C)(c2cccc(F)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 473117548 ZNIBWXZDUNBMBR-WGURPXDASA-N 467.629 4.130 0 1 JIAF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)ccc12 586917417 BMCLDMJGMWSECJ-UHFFFAOYSA-N 458.518 4.346 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(/C=C/c5ccc(N)cc5)[nH]c4c3)cc2)CC1 587251734 MHGZURWDVATZNO-AWNIVKPZSA-N 480.616 4.358 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334661 PIVPZRSAZQNESP-RCZVLFRGSA-N 452.409 4.057 0 1 JIAF COC(=O)c1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1 587397392 AKYAHNCFBCZGLS-QHCPKHFHSA-N 495.576 4.127 0 1 JIAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577402 KGBFWEGMYDDPLH-RBISFHTESA-N 479.444 4.122 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579696 FOAIOHLNBPPECB-NVQXNPDNSA-N 456.454 4.136 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1 587607676 NCOASCSBQNIPON-RCZVLFRGSA-N 477.494 4.263 0 1 JIAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(CO)ccc21 587608568 LPXJZTYPGVEOOK-UFHPHHKVSA-N 450.446 4.334 0 1 JIAF COC(=O)c1c(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)sc2c1CCC2 587616716 FYSQRMVDZWEBCP-LVXARBLLSA-N 493.537 4.478 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc2O1 587681172 JIUHJMWWTRQAOE-YZSZRTLCSA-N 499.174 4.453 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)cc2)N1 587716533 VUMGHRZEHZWFOZ-VOJFVSQTSA-N 480.321 4.429 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 587798774 WCYLWFLSKYPFLI-FKIZINRSSA-N 453.315 4.215 0 1 JIAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)C=C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587837473 HMISMABBCGYQJD-SFLQRQDZSA-N 478.402 4.233 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)NCc3ccco3)cc2)N1 587839338 GLZYICXRPWEJIX-JLCFBVMHSA-N 493.398 4.457 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587841933 SNQYIZZJEYBMOC-WLRWDXFRSA-N 475.811 4.338 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C=C(C)N(Nc3ccc(F)cc3)C=C1C(=O)O)N(C)[C@H](C)C2 962634688 LFCDILUMOILULF-SGANQWHYSA-N 453.514 4.130 0 1 JIAF COc1ccc([C@]2(c3ccc(N)cc3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1OC 962635947 LAWVQDONEROCPR-KOSHJBKYSA-N 488.462 4.075 0 1 JIAF Cc1cccnc1[C@]1(c2ccc(F)c(F)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966392 MIFCOCMYRFBGMO-VGOFRKELSA-N 450.819 4.491 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1cccn3nccc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809883 ZASQRTYBQFRZPR-VWLOTQADSA-N 480.524 4.190 0 1 JIAF O=C(c1cc(Cl)c(Cl)c(Cl)n1)N1CCN(c2nc(Cl)ncc2Br)CC1 1772646855 MEVIRVZMVJSOHO-UHFFFAOYSA-N 485.984 4.210 0 1 JIAF CCOC(=O)c1c(C)oc2cc(OCc3ccc(OC(C)C)cc3)c(OS(=O)(=O)O)cc12 1857537620 OXKVMZBRYPLNJW-UHFFFAOYSA-N 464.492 4.466 0 1 JIAF Nc1nn(Cc2nnc(Nc3ccc(Br)cc3)s2)c2nc(C(F)(F)F)ccc12 1857592043 YESSCXMHNMBQDQ-UHFFFAOYSA-N 470.278 4.438 0 1 JIAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CCCC3)c3[nH]c(=Nc4ccccc4)sc3C[C@@H]12 2356304767 ANUYQIYZBGJTRB-FHUWYTBFSA-N 483.678 4.173 0 1 JIAF Cc1cc(OCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c2c3c(c(=O)oc2c1)CCC3 2356541151 PCRYYQYIAGNVSP-PSWVVNADSA-N 488.628 4.391 0 1 JIAF COc1cc(C=CC(=O)O[C@@H]2C[C@@H]3[C@@H]4CCCN5CCC[C@@H]2[C@@]45C[C@@H](C)[C@H]3OC(C)=O)ccc1O 2356596831 TVYGMZWWLLUCKQ-VBTTZSIJSA-N 483.605 4.178 0 1 JIAF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356790457 FPFYJFFCMJMYIE-RMWPHADISA-N 492.741 4.132 0 1 JIAF COc1cc(C(=O)N=c2oc3ccccc3c(O)c2-c2ccc3c(c2)OCO3)cc(OC)c1OC 2356822155 FSTQZPIJAKNNOB-UHFFFAOYSA-N 475.453 4.301 0 1 JIAF COc1cc2c(cc1OC)[C@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)C(C)C)CC2 2461822 ZEBSHDKFGYQBGG-NRFANRHFSA-N 451.519 4.279 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4153723 VGLMKEWWPREPKW-KWOQKUFVSA-N 479.577 4.303 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4204893 CTQZMJVNMZSYQL-RMDSEJHCSA-N 474.557 4.426 0 1 JIAF COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)O)cc1NC(=O)OC(C)(C)C 10450388 ZXKLVPIGTCWXDR-AWEZNQCLSA-N 498.985 4.360 0 1 JIAF CC(C)N1CCN(CCN2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O 26295882 SWWJOJRZBIXCNX-AOYPEHQESA-N 468.592 4.305 0 1 JIAF CCOC(=O)/C=C1\[C@H]2CCCC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40488507 BDCHARFCHLOSPQ-CKOLWVQMSA-N 457.534 4.129 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)NCc2cccc(OC)c2OC)cs1 82072930 YENWFAIMUKLUKR-FQEVSTJZSA-N 495.601 4.147 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198360 RNBVAFMWHKQMFX-ACPRCQBCSA-N 458.643 4.133 0 1 JIAF O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cn1cncn1 84596901 PLUJPPMSHJDKIV-RLWLMLJZSA-N 499.546 4.308 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95690433 FZYPJVOXNKMGKY-UDCNLSRBSA-N 497.611 4.180 0 1 JIAF CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO 95899048 FEKMHVLVYAIVTJ-DGGJZMOXSA-N 467.532 4.102 0 1 JIAF COc1cccc2c1CCC[C@@H]2C[C@@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F 101049873 SCMDFQVKAIYDOK-QKFKETGDSA-N 476.451 4.247 0 1 JIAF COc1cc(/C=C/C(=O)N2[C@H]3CC[C@H]2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl 101059587 GRXAAIBPDTYJKW-HWYSJECPSA-N 471.960 4.335 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3C[C@@H]4C=C[C@@H]3C4)cc2)cc1 101076194 QRYNIQQRBVXXSN-HGHGUNKESA-N 461.591 4.003 0 1 JIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCc4cccc(F)c43)C(F)(F)F)cc12 101409132 WXXUKRKMEGOASI-PEBXRYMYSA-N 464.415 4.378 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 104529062 CHFRYYYMGIFKHF-ZWSUVBHBSA-N 482.621 4.241 0 1 JIAF Fc1ccc(-c2csc3ncnc(N4C[C@H]5C(COCCN6CC[C@@H](F)C6)[C@@H]5C4)c23)cc1 146351635 SPNRTCSZUUUYDZ-GUDVDZBRSA-N 456.562 4.240 0 1 JIAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2c(F)cc(F)cc2F)c2cc[nH]c2c1=O 146753434 CNZVJFFZAXTOLD-UHFFFAOYSA-N 463.437 4.115 0 1 JIAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696092 OOHZIIPXCQADAM-BJKOFHAPSA-N 494.613 4.094 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](Oc5cccc(F)c5)(C(N)=O)C4)cc23)ccn1 200809752 MIQDWDKHYXIQQE-CCLHPLFOSA-N 487.535 4.048 0 1 JIAF CN1CC[C@@H](Oc2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)C1 203006636 GGIMJVWSFVSRCZ-GOSISDBHSA-N 472.553 4.171 0 1 JIAF CCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)nc1 204002912 JQJKHAKETYLWAA-UHFFFAOYSA-N 495.630 4.162 0 1 JIAF CCN(C(=O)O)S(=O)(=O)N[C@@H]1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1 226098205 CQERMVUIWHHVTQ-MRXNPFEDSA-N 488.541 4.148 0 1 JIAF CC(=O)O[C@@H]1[C@H](C)/C=C/C(C)(C)C(=O)C[C@@H](O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]21O 238751970 FXSRXIVXXGEOIQ-UCOYIGIGSA-N 498.616 4.029 0 1 JIAF CN(C)CCN=c1[nH]ccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 474609912 XDNJCXIIRYKDPS-UHFFFAOYSA-N 488.057 4.291 0 1 JIAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)[C@H](C)O)cc1 586937171 KZMRPXLYXVYCJQ-BJOHPYRUSA-N 497.417 4.010 0 1 JIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(I)cnc2[nH]1 587002346 ZAFOUXWEYRSRFF-LBPRGKRZSA-N 482.123 4.049 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc(N4CCNCC4)cc1)(c1cccc(Cl)c1)[C@@H](C2)C3=O 587422348 YOQFQFMWHWYGMN-WNCULLNHSA-N 460.961 4.449 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547737 RCSZWBKSNIMQSG-WZONZLPQSA-N 466.287 4.297 0 1 JIAF Cc1ccc(NS(=O)(=O)c2cccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c2)c(C)c1 587654515 KSZQDYYIUWQNRS-UHFFFAOYSA-N 467.934 4.156 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1C 587704276 JBEXWBPVDOPANO-WLRWDXFRSA-N 459.306 4.379 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)cc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804825 BZLYVVATJNUSJS-XMHCIUCPSA-N 466.347 4.336 0 1 JIAF CN1CC2(CC(S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc(F)c4Cl)c3O)C2)C1 653895015 KZHURULNYNFEHT-UHFFFAOYSA-N 488.368 4.350 0 1 JIAF COC1=C(c2ccc(OC)c(OC)c2)Oc2ccccc2[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962917092 ZBVWLWIDUDDFOS-CCLHPLFOSA-N 477.488 4.093 0 1 JIAF Cc1ccc(C)c([C@]2(c3ccccc3CN3CCN(C)CC3)NCCc3nc4ccccn4c32)c1 962993495 JDWPAUUYKKBDGX-PMERELPUSA-N 465.645 4.136 0 1 JIAF C[C@@]1(CCCOc2ccccc2C(N)=O)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188330 MHCZAEORABAYQJ-BTYIYWSLSA-N 470.875 4.131 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@H]1C(F)(F)F 1772636100 OHQRBQSZTFJYPN-KRWDZBQOSA-N 470.373 4.417 0 1 JIAF COc1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n2cnnc2)cc1OC 1857638032 CTFYQZBIOMBRAU-UHFFFAOYSA-N 455.824 4.338 0 1 JIAF Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)[C@H]4CCCN4)cc3)c2)n1 1857744956 ZNYWGMBLRULQHE-HSZRJFAPSA-N 491.617 4.094 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3[C@@]3(O)COC(=O)C3)[C@]12C 2356335561 ALSMKEFZXIPNCK-BXSHEJPJSA-N 474.638 4.172 0 1 JIAF COCCC[C@@H]1Oc2c(cc(OC)c3cc(O)ccc23)[C@H](O)[C@@H]1[C@@H]1COc2ccc(OC)cc2[C@@H]1O 2356472027 ISWQBTJHCFBGQM-SBNFJNIASA-N 496.556 4.142 0 1 JIAF CC=CC=CC=CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@]2(C)C2=C(CN(CCCC(=O)O)C2=O)[C@H]1OC 2356851163 QEUHGZYHGFWVEQ-YKKMPQLRSA-N 485.621 4.452 0 1 JIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccccc1 61921691 GMUBIISNZYXYCN-XMMPIXPASA-N 490.648 4.099 0 3 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCOCC1 768741 WTZDZBAVRSFTKF-ICSRJNTNSA-N 479.758 4.062 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4104606 RWHZGFGWFFVWSO-AZGAKELHSA-N 465.594 4.178 0 1 JIAF O=C1[C@@H](Cc2ccccc2)N=C(N2CCN(Cc3ccccc3)CC2)N1c1ccc(Cl)cc1 9643856 FIPJGFYELIRRGL-RUZDIDTESA-N 458.993 4.472 0 1 JIAF COc1c(Br)cc(Br)c(CCN2CO[C@@H](C)C2)c1Br 13407410 UEECQEYUPKNHKT-QMMMGPOBSA-N 457.988 4.203 0 1 JIAF biogenic CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@H](/C=C/c1ccc(C(=N)N)cc1)OCc1ccccc1 26249563 UDIRJUBJLVZQGI-MURVUTHMSA-N 477.605 4.309 0 1 JIAF CCNC(=O)N[C@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1 26827240 DQEPMDWNMZRPMH-MUUNZHRXSA-N 473.621 4.128 0 1 JIAF COc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2nnc(S)n2C)cc1OC 29124416 ZSGLKTLKQLPMHF-UHFFFAOYSA-N 450.351 4.493 0 1 JIAF COc1ccc2c(c1)CN(CC(=O)N[C@H](CN1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)CC2 29134100 ARACOAMEYRWPMF-JWCTUAFDSA-N 493.692 4.199 0 1 JIAF CCNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1 36348711 JUJIMKIPJFDXGY-UHFFFAOYSA-N 475.549 4.259 0 1 JIAF O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cc2ccccc2o1 42891364 YWXBDOBCMGWUJK-UHFFFAOYSA-N 457.559 4.467 0 1 JIAF Cc1nnc(C(C)C)n1C1CCN(CC[C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 66080073 HEZYCTTUNIUKQB-XMMPIXPASA-N 495.693 4.499 0 1 JIAF COc1c(C)cnc(C[S@](=O)c2nc3cc(N4CCCCC4)c(NC(=O)C4CC4)cc3[nH]2)c1C 72173632 QUQKVBFEJQVVOB-UUWRZZSWSA-N 481.622 4.230 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)NCC3CCCCC3)C(C)C)cs2)c1 82082082 QOCGOPUTMJZYAD-NRFANRHFSA-N 459.612 4.278 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(OC)c(OC)c2)cs1 82195008 VXGHQQYQONFNKN-POAQFYNOSA-N 461.628 4.100 0 1 JIAF COCON1C(=O)/C(=C/c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O 84728017 MIPQOHZEGDHAGD-BIAHXVBSSA-N 472.541 4.054 0 1 JIAF CC(C)NC(=O)N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1 95666349 PJISFWZBZIAYFX-ZLILOBPGSA-N 470.585 4.199 0 1 JIAF C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CO)[C@@H](O)[C@@H](O)[C@]3(C)CC[C@]21C 95912655 TVXOVTFPCNWYNK-QFLBEQKWSA-N 490.725 4.055 0 1 JIAF biogenic,in-vitro COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Br)s2)CC1 96270625 GWGVZWMERZAHNI-UHFFFAOYSA-N 466.445 4.242 0 1 JIAF CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1)C2 101641450 VABBLJRSRLVEEW-KAOXLYBCSA-N 474.432 4.005 0 1 JIAF Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=CS(=O)(=O)c4ccccc4N3)c2O)s1 101667078 HFCBLGLYMIRSDK-UHFFFAOYSA-N 477.567 4.232 0 1 JIAF CNCCNC(=O)[C@@H](NC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 103235180 WJAFEJSYOHBPCK-SFHVURJKSA-N 489.460 4.195 0 1 JIAF CN[C@@H](C)C(=O)N[C@H]1COc2c(cccc2C(F)(F)F)N(Cc2c(C)ccc3ccccc23)C1=O 144020503 KRNCBQUHOCAEBO-KKSFZXQISA-N 485.506 4.185 0 1 JIAF Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)c(CC(C)C)nn1C 199935031 LASGLELWXDVEQS-UHFFFAOYSA-N 495.693 4.142 0 1 JIAF CCNc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cnn(C)c5)c4)cccc32)ccc1C(N)=O 200920854 IAOXOWRKUUGMKE-UHFFFAOYSA-N 494.481 4.161 0 1 JIAF COCCN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1CC21CCc2ccccc2CC1 201265280 XADQGEBURBZDBZ-LJAQVGFWSA-N 484.575 4.008 0 1 JIAF O=C(Nc1cc(C(=O)NCC2(O)CCCCC2)c2nc[nH]c2c1)c1ccccc1C(F)(F)F 205654716 RXDLKSCGXZQFRR-UHFFFAOYSA-N 460.456 4.259 0 1 JIAF COc1ccc(CNc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCc2ccccc2)cc1Cl 211323157 QFAMNDUERIPOEM-RTBURBONSA-N 463.969 4.137 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccc(O)cc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587406243 AOKGWEYOWUYJPD-ATVOGRQSSA-N 471.509 4.442 0 1 JIAF COC(=O)[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587550039 ZDOXBIMFFXVNEW-SKPFHBQLSA-N 497.297 4.336 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(O)ccc1I 587572587 WGQAZDIHUKSEBI-FXAWDEMLSA-N 460.223 4.405 0 1 JIAF CCOC(=O)[C@@H]1CC[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@H](C(=O)C(F)(F)F)C1 587710067 QJUOTQJEIJYEMY-SFIKBLTFSA-N 480.296 4.429 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587758794 DPJMNFUYAURGRO-VWLHBSKXSA-N 457.384 4.364 0 1 JIAF CCOc1ccc([C@@H]2CS[C@@H]3C(=O)N[C@H](N4CCC(Cc5ccccc5)CC4)N[C@H]32)cc1OCC 618016354 OKDXKTBZQRKPKO-DYYCDWSUSA-N 495.689 4.009 0 1 JIAF COc1ccc([C@@]2(c3ncccc3C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1OC 962642389 ZINKIXJCQUPKQK-BXKMTCNYSA-N 488.462 4.197 0 1 JIAF COc1cc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc1OCC(=O)NC1CCCCC1 962773540 XBYSALJZRYPKQG-YKSBVNFPSA-N 490.522 4.258 0 1 JIAF C[C@H](N)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772636521 ZGONRLXKVKIOFB-HNNXBMFYSA-N 492.942 4.056 0 1 JIAF O=C(NCc1ccccc1OC(F)(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857541403 VZGRANMISMQZGK-UHFFFAOYSA-N 475.496 4.180 0 1 JIAF CCOc1ccc(OCC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1 1857745736 DAPOWOXIWLWSRD-JOCHJYFZSA-N 455.574 4.348 0 1 JIAF O=C(NCc1cccc(Cl)c1)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1857759173 QAXUWZZOCKPPSQ-HXUWFJFHSA-N 471.340 4.288 0 1 JIAF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@@H](OC(=O)C(C)=CC)C[C@@H]2OC(C)=O 2356433276 DYLUSUNCJYDAKT-SFTDATJTSA-N 473.522 4.003 0 1 JIAF C[C@H]([C@@H]1C[C@]1(C)[C@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 2356545591 LKDIRCSWWFVTCD-LEUCZCQPSA-N 492.741 4.132 0 1 JIAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3cc(F)ccc3c(=O)n2-c2cc3ccccc3cc21 61921333 VTAWEMUCOCHKCJ-HSZRJFAPSA-N 451.457 4.411 0 3 JIAF COc1cccc([C@H](C(=O)NC2CCCC2)N2CCN(c3cc(C)nc4ccccc34)CC2)c1OC 95600369 JAGDRTDWJWWQMT-HHHXNRCGSA-N 488.632 4.483 0 3 JIAF CC(=O)O[C@@H]1[C@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@@H](O)[C@H]1O 6041800 PMIXPFOPJYZXRM-MTOCLAMCSA-N 476.610 4.453 0 1 JIAF C[C@@H]1CCCC[C@@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 9559563 PXTNUEHRLPUKRF-LMPOIIKSSA-N 477.490 4.290 0 1 JIAF COC(=O)C[C@@H](CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccc(C(=N)N)c1 13776596 GKIMFPDOQSVZBN-HXUWFJFHSA-N 465.575 4.051 0 1 JIAF CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1 13809171 QFAYCLRYZRQACH-XMMPIXPASA-N 486.538 4.118 0 1 JIAF CCCCCN(C)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1 26165012 QVUHMMMHHKWADN-QFIPXVFZSA-N 452.555 4.258 0 1 JIAF Nc1ccccc1S(=O)(=O)NCC1CCC(c2cc(N)n(-c3ccc(C(F)(F)F)cc3)n2)CC1 26377505 PIMGSWUKUUYMBZ-UHFFFAOYSA-N 493.555 4.308 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc3ccccc3n2)n2nccc2N1 40934274 UDXCJIJGNQDCOA-AREMUKBSSA-N 468.536 4.208 0 1 JIAF CCCC[C@H]1CN(C(=O)NC)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 40934546 QVVYORMQDXUEAH-QHCPKHFHSA-N 498.716 4.022 0 1 JIAF CN(c1ccc(CCNC[C@@H](O)c2cccc(Cl)c2)cc1)c1ccc(OCC(=O)O)cc1 42965640 GNGADZVNXINKNW-XMMPIXPASA-N 454.954 4.437 0 1 JIAF O=C(Cc1ccccc1)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102749 ZFUSYYQLMMWGCT-DEOSSOPVSA-N 454.496 4.408 0 1 JIAF COc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc3)nc2)cc1 72126883 OWFDKHQRFPSFTJ-QFIPXVFZSA-N 462.506 4.240 0 1 JIAF O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cn1)C1=C(O)c2ccccc2S(=O)(=O)N1 100100905 LEWACPFOEQGDQI-UHFFFAOYSA-N 462.314 4.213 0 1 JIAF O=C1[C@@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1 101810724 VYSZAOJRBSLITO-ZJSXRUAMSA-N 468.900 4.485 0 1 JIAF O=C(Nc1cc(-c2ccccn2)nn1C1CCOCC1)c1nc(C2CC2)ccc1Nc1cncnc1 118192989 LQKLMOQXOJXQMZ-UHFFFAOYSA-N 482.548 4.355 0 1 JIAF CC[C@@H](O)[C@@](CC)(c1ccc(Br)cc1)n1ncc2c(NS(C)(=O)=O)cccc21 142087948 XYDAWFCVJBISIE-WOJBJXKFSA-N 466.401 4.095 0 1 JIAF NC(=O)[C@@H]1CCN(c2nc(N3CCC(CNC4CCC4)CC3)c3c(-c4ccccc4)csc3n2)C1 146345691 HCBURNGQXCLMEI-HXUWFJFHSA-N 490.677 4.028 0 1 JIAF COc1cc([C@@H]2NC(=O)N=C(C)[C@@H]2C(=O)OCC(F)(F)F)ccc1OCc1ccccc1 169729894 KTTHPFBQJHKKKN-OALUTQOASA-N 450.413 4.221 0 1 JIAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C[C@@H]1C 299885660 VUOJHSHIVWBYAP-ZWPURAAJSA-N 451.435 4.204 0 1 JIAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 299886324 WZUNBOVLIHFBJE-VANUSSGQSA-N 464.606 4.031 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587001659 OVQLFFWSYFOFAH-VMPITWQZSA-N 492.395 4.298 0 1 JIAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4c(C)ccc5c4c(c3C[C@@H]2CN1C(=O)OC)-c1ccccc1C5=O 587097771 QBNHDVYGMNSAIT-QZMQVMSPSA-N 484.552 4.489 0 1 JIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(C(=O)OC)nc4[nH]3)nc2n1 587114470 ANIJPYJWKRFZCQ-UHFFFAOYSA-N 450.446 4.210 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(F)cc1 587170604 RHJRSGRPIZCHQI-UHFFFAOYSA-N 466.538 4.002 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Br)cc(F)c2[nH]1 587184157 OTVUYLCLIYBEFP-LBPRGKRZSA-N 460.088 4.312 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2c(S)nc(S)nc2[nH]1)OCc1ccccc1 587201886 CSHOQRDSIIUKDI-MRXNPFEDSA-N 495.586 4.031 0 1 JIAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348074 GFVHYWPLEGPOAQ-WNCULLNHSA-N 496.487 4.375 0 1 JIAF Cc1cccn2c(=O)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3C[C@@H](C)O[C@H](C)C3)nc12 587527340 SZSFLBHEWNYHCI-PNCHPQGNSA-N 473.573 4.202 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577179 JNCGITAGVUJTKE-RFURUCJKSA-N 467.518 4.042 0 1 JIAF COc1ccc(Br)cc1[C@@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587676486 DUUJHVSZAISBGR-NIVTXAMTSA-N 473.136 4.222 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(CCC(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587712142 ZPVSSSWXSOFREW-WLRWDXFRSA-N 498.311 4.403 0 1 JIAF COc1cc(OC)c([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587806182 IOERUROIFCXKER-VERVWZFWSA-N 482.346 4.257 0 1 JIAF COc1ccc(OC)c([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587808840 QWHLEVYYTCPMHM-QKVFXAPYSA-N 452.320 4.248 0 1 JIAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(F)cc4)ncn3)cc2F)ccn1 1772578894 FNSXFEPBDJBQNF-UHFFFAOYSA-N 461.428 4.221 0 1 JIAF O=C(c1cc(Cl)ccc1Cl)N1CCN(c2nc(Cl)ncc2Br)CC1 1772631027 DWLLEPMMIHDKET-UHFFFAOYSA-N 450.551 4.162 0 1 JIAF CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1 1857595896 MLAUBNUNAKNFHB-LJQANCHMSA-N 453.562 4.341 0 1 JIAF CCc1ccc2nc([C@@H](c3ccc(OC)c(OC)c3)n3cc(CCN(C)C)nn3)sc2c1 1857745718 XSAQBHHMUKPDSI-HSZRJFAPSA-N 451.596 4.209 0 1 JIAF C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356755263 VGUDSEYLIKUOJH-AORUEFPWSA-N 492.741 4.278 0 1 JIAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)c2ccc(C3CCCCC3)cc2)c1 61928304 YWZJIKAPZNZNCO-RUZDIDTESA-N 472.582 4.292 0 3 JIAF CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 95566507 HEDKYAWOGKCJGL-SFHVURJKSA-N 479.938 4.407 0 3 JIAF COC(=O)C1=C(C)N(C)C(NCc2ccc3c(c2)OCO3)=N[C@@H]1c1ccc(C(F)(F)F)cc1 199423051 XGTHLYSZLSSRII-HXUWFJFHSA-N 461.440 4.013 0 3 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCOc1ccccc1 4045390 PKLIKGXLKSLTIS-RSXGOPAZSA-N 459.546 4.048 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4211414 BINMFKAIFAKRRP-GPXNEJASSA-N 461.949 4.370 0 1 JIAF CCCc1c(OCCCOc2ccc(C(N)=O)c(OC)c2CCC)ccc2c1O[C@@H](C(=O)O)CC2 13740558 LGHMHOHMGCTKDT-HSZRJFAPSA-N 485.577 4.325 0 1 JIAF Cc1ncc(C(=O)O)c(N(CCC(C)C)Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1 13832798 VGGNQCASTVNNGE-UHFFFAOYSA-N 457.538 4.383 0 1 JIAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(OC)c2)N2C1=N[C@@H]1CCC[C@@H]12 28755681 RKJSLKTYGFQZRE-YADHBBJMSA-N 455.562 4.104 0 1 JIAF CC(C)(C)C(=O)CSc1nc2cc(C(=O)N3CCOCC3)ccc2c(=O)n1C1CCCCC1 34858310 PPUOBYLFQDRIIB-UHFFFAOYSA-N 471.623 4.081 0 1 JIAF CCC[C@H](NC(=O)[C@H](CC(C)C)C(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1 40564801 PUNDCXSIFPDSLX-OALUTQOASA-N 467.522 4.203 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3[nH]c(=S)n(CCC(C)C)c2c13 40952238 NFUUMPJIKLCOFX-SANMLTNESA-N 490.585 4.138 0 1 JIAF Cc1ccccc1OCCCN1CCN(C[C@H](c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1 45196164 SXQCFXPSVNLYLD-MUUNZHRXSA-N 482.688 4.288 0 1 JIAF Nc1nc(OC2CCN(c3cc(Oc4ccccc4-c4ccccc4)ncn3)CC2)ncc1F 49033943 HDEIPIHLEBSLGL-UHFFFAOYSA-N 458.497 4.495 0 1 JIAF CN1CCCC[C@@H](N(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1=O 49067898 HFUQWMLGFQQDEP-LJQANCHMSA-N 485.831 4.304 0 1 JIAF CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C2CCN(C(C)=O)CC2)CC3)cc1 49089305 BNGJUFOQKFIMHD-UHFFFAOYSA-N 483.678 4.242 0 1 JIAF CN(CC(=O)N1CCN(c2ccccc2)C[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 58553375 YCQVUICBLXERSU-OAQYLSRUSA-N 461.437 4.243 0 1 JIAF O=C(CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NCc1ccco1 82072018 PACFISIBMXLNHF-UHFFFAOYSA-N 461.318 4.018 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 82196555 QQSCYISAOSILJO-OTRBPSEBSA-N 490.644 4.429 0 1 JIAF CC(C)[C@@H]1Cn2c(c(NCc3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82224277 BBIQZUGTASBWMZ-IBGZPJMESA-N 459.377 4.427 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95600205 WGFSSUBSELEMFC-IHLLOCCUSA-N 456.514 4.170 0 1 JIAF Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@H]32)c1 95878645 RVAJSSWYGUKEHO-BYXVTNLJSA-N 466.578 4.364 0 1 JIAF O=C(c1ccc(Oc2ncccc2C(=O)NCCc2ccccn2)cc1)c1nc2ccccc2[nH]1 139751053 IWPQAKYWSKMIEN-UHFFFAOYSA-N 463.497 4.349 0 1 JIAF Nc1nccc(Oc2ccc(NC(=O)[C@H]3CCCN(c4ccccc4)S3(=O)=O)cc2F)c1Cl 169333310 OHFHOBRCFXSMOB-LJQANCHMSA-N 490.944 4.186 0 1 JIAF O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3Cl)cn1)C2 213168405 JQOVNQIUKPLNJL-CQSZACIVSA-N 470.791 4.383 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c(Br)ccc(Br)c2[nH]1 587232522 YJFOFZSTRZTCGL-WDEREUQCSA-N 459.182 4.124 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@H]1c1ccc(O)cc1 587475886 BBAVLFNSNUWMDO-SVBPBHIXSA-N 476.481 4.485 0 1 JIAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517832 WAGRVVNWFXWKFF-LXFBAYGMSA-N 477.557 4.491 0 1 JIAF Nc1ccc2c(c1N)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576429 GXNRCKWCDXSSGQ-AJTFRIOCSA-N 450.450 4.006 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C(Br)=C(/Br)C(=O)O)N1 587671256 PWQUPFMCOYGQIS-XULDRHGSSA-N 471.946 4.250 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3c(cc2Br)NC(=O)CO3)N1 587680438 OBJINRMYFMWGQF-UGZDLDLSSA-N 484.163 4.479 0 1 JIAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587707304 SXAWVOMIWVNXGO-MGNBDDOMSA-N 462.285 4.412 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@H](C)C(=O)O 587798424 ZZSLKBNADPBTHT-HTGLOVNISA-N 452.320 4.462 0 1 JIAF O=C(/C=C/c1ccc2c(c1)OCO2)NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 653886921 KKAOBTIZZJOJCU-HOPKQMFESA-N 477.649 4.220 0 1 JIAF O=C(O)COc1ccc([C@@H]2NC3(CC3)Cc3ccc(Br)cc32)cc1Br 961325148 POUYQCHWQGKQOG-SFHVURJKSA-N 467.157 4.443 0 1 JIAF CCOc1ccc2nc(NC(=O)C[C@]3(C)N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)sc2c1 962971921 SXRACSBRYSPKBC-NYHFZMIOSA-N 495.935 4.470 0 1 JIAF CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)c2c(F)cccc2C[C@H]2CCCN21 963116392 WSWHCSBXGDCSRB-CJFMBICVSA-N 459.583 4.167 0 1 JIAF C[C@]1(C[C@H](c2ccccc2)[C@@H]2C(=O)Oc3c(O)cccc3C2=O)NCCc2c(C(=O)O)cccc21 963133836 TVVRMURLPDLOAL-FPUALCIBSA-N 471.509 4.043 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(CCOc3c(Br)cc(Cl)cc32)N1 963228240 OEEPYYUUSOMSDT-GHTZIAJQSA-N 459.727 4.276 0 1 JIAF COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2C(C)=O)CC1 1857643434 ALQGLJXKAZSVKC-UHFFFAOYSA-N 464.562 4.294 0 1 JIAF CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)C2CCCC2)O3)O1 2356352986 FORUYMPERXZWFE-YIXXDRMTSA-N 480.561 4.059 0 1 JIAF CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@@]6(C)O[C@@]43CC[C@H]65)C2)O[C@H](C)[C@H]1N 2356392258 WBFUKUDNJLPCFA-VVKZVFPVSA-N 475.670 4.387 0 1 JIAF CC(=O)O[C@H]1[C@@H](C)C=C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@H]2[C@@H](OC(C)=O)CC(C)=C[C@H]1OC(C)=O 2356497196 DRNBOVKQXCXQLA-MAKUKZGYSA-N 464.599 4.127 0 1 JIAF COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]2[C@@]23C=CC(C)(C)O[C@]12c1ccccc1N(C)C3=O 2356759763 VSELBETVYPLSQS-SJRZMVRYSA-N 457.482 4.297 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@]4(C)CCC[C@@](C)(CO)[C@H]4CC[C@]23C)[C@H]2C[C@H]3OC(=O)C[C@@]13O2 2356787233 BIEGPDCQAUHIKP-CTRLOACASA-N 474.638 4.413 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NCC2CCCCC2)C1 61921508 XLJIQNXLKPYVCG-QHCPKHFHSA-N 453.627 4.264 0 3 JIAF O=C(OC[C@H](O)[C@H](O)[C@H](O)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1 254129557 RCGWQIOZNPGMCK-HJOGWXRNSA-N 484.639 4.119 0 3 JIAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 768048 VZXQGTZVQYEOTA-UKILVPOCSA-N 463.965 4.033 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4296545 LFUVVNHVOQVVDV-PWWKTKHKSA-N 480.948 4.299 0 1 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H]1c1c[nH]c2ccccc12 9559692 MGBNJFUMOLPXTL-LOSJGSFVSA-N 453.498 4.124 0 1 JIAF CC(C)(CNCCc1ccc(O)c2[nH]c(=O)sc12)CSCCOCCc1ccccc1N 13524264 WVEVYONTFWPTNL-UHFFFAOYSA-N 475.680 4.028 0 1 JIAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)NC3CCCCC3)C[C@H]1C(=O)N2 25207444 ZTWDIGPEDUQULY-QFIPXVFZSA-N 496.995 4.136 0 1 JIAF biogenic COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(NC(C)=O)cc2)c1=O 25408128 RBFRBTYKPVMYQG-QUCCMNQESA-N 472.545 4.134 0 1 JIAF biogenic CN(C)C[C@@H]1CCn2cc(c3ccccc32)[C@@H]2C(=O)N=C(O)[C@H]2c2cn(c3ccccc23)CCO1 29061544 DRIXYLZMWNQAEJ-ATANMQQVSA-N 470.573 4.311 0 1 JIAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314 40913645 WGDLNMCFJZEUHA-ATTGEPADSA-N 485.580 4.093 0 1 JIAF O=C(C=C1CCN(C(=O)c2ccccc2O)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 43024685 TVBOHVNCFNQWSW-RUZDIDTESA-N 487.575 4.238 0 1 JIAF Cc1ccc(C(N)=O)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O 72110120 LHJZWNSLAVIXQG-UHFFFAOYSA-N 463.278 4.173 0 1 JIAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1cscn1)N(CCCN)C(=O)c1ccc(C)cc1 72116702 NFSUCTUBXVJXNX-HXUWFJFHSA-N 481.647 4.214 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(N)=O)co2)cc1 82074383 CGHUSLOCVFVGLR-QFIPXVFZSA-N 465.550 4.101 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 82213144 HLOQNTXVIUQWGV-UZHXXMDBSA-N 455.643 4.162 0 1 JIAF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95874641 MQBPPPRPTBCWMV-JIMJEQGWSA-N 460.553 4.344 0 1 JIAF CC(C)c1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(Br)cc2)CC1 103254518 JFLPIXAKIJIFND-OAQYLSRUSA-N 477.443 4.151 0 1 JIAF O=[S@]1NC(c2ccc(S(=O)(=O)N(CCC3CC3)c3sc4ccccc4c3Cl)cc2)=NO1 115232441 WWLQZOHYZMJCLU-PMERELPUSA-N 496.035 4.410 0 1 JIAF COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)OCc2ccccn2)cc1Cl 139922956 PQWWTBKSLNIILE-UHFFFAOYSA-N 491.935 4.477 0 1 JIAF C[C@@]1(CF)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1 143376228 IIBZCTVWRDSGMY-QRWLVFNGSA-N 453.392 4.410 0 1 JIAF CC(C)(C)c1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1 143945968 MPYKPEWBOMTDKI-RTOPAQNCSA-N 459.550 4.499 0 1 JIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCSCC4)cc3)oc2c1 168937114 PZLOAEHOORDZAA-KRWDZBQOSA-N 464.591 4.173 0 1 JIAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@@H](C)[C@@H]21 169355338 AEFCHFDXZTVNCV-IRJXZFGOSA-N 454.548 4.378 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@H]3C[C@@H]3c3ccc(C)cn3)nc(C)n2)cc1OC 205275046 DYJCHZJHKSHSMZ-PMACEKPBSA-N 456.550 4.257 0 1 JIAF C=CS(=O)(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 205512233 RABPODAPWDTCJU-UHFFFAOYSA-N 465.579 4.115 0 1 JIAF COc1ncc(-c2cc3c(n2C(C)C)[C@H](c2ccc(C#N)cc2)N(C2CCOCC2)C3=O)c(OC)n1 216223867 JIASIEBVVKDQSA-QHCPKHFHSA-N 487.560 4.139 0 1 JIAF NC1=N[C@@]2(COCC1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)C3)cc12 221317102 PGGQPKRZUDKACY-VWLOTQADSA-N 481.478 4.255 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(OC)cc2)[C@]12C(=O)Nc1ccc(F)cc12 221606236 WTYULITUDWJPSK-FXSPECFOSA-N 462.477 4.149 0 1 JIAF CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2c1C(C)(C)CN2 221662582 QCNUOKGOZAGOHJ-UHFFFAOYSA-N 478.553 4.052 0 1 JIAF CCOC(=O)c1c[nH]c2ccccc2c1=Nc1ccc(NCCCN2CCN(CC)CC2)cc1 473149612 JGOCJHHDZOFIHK-UHFFFAOYSA-N 461.610 4.017 0 1 JIAF CCCCCOc1cc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2cc1Br 586930925 VWMWDKTXXVCVHY-UHFFFAOYSA-N 482.400 4.429 0 1 JIAF O=C(O)c1cccnc1SCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586969168 UGDHLWFAUAIEBL-UHFFFAOYSA-N 474.951 4.403 0 1 JIAF CC(C)(C)OC(=O)NCc1nc(-c2nc3cccc(I)c3[nH]2)cs1 587014501 RMGYHWLNZNMCEX-UHFFFAOYSA-N 456.309 4.316 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ncc(Br)cc3F)[nH]c2c1 587157204 IVUZOYKQPYJESL-UHFFFAOYSA-N 477.315 4.336 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(F)cnc(Cl)c4[nH]2)cn3C2CC2)CC1 587173306 XUZUJKDSQWXTQO-UHFFFAOYSA-N 484.938 4.348 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2cc(Br)c(F)c(F)c2[nH]1 587179729 IPRQJNOXCCHKQE-UHFFFAOYSA-N 480.050 4.466 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(N)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339890 GLWOTUJKSHYPMF-RPLLCQBOSA-N 471.488 4.074 0 1 JIAF C[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587349317 YOGPYNYWCGNJST-ZQQFWJGBSA-N 455.482 4.433 0 1 JIAF COC(=O)c1ccc(OCCOc2cccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1 587441612 LKANEWDNVODKNT-GJZUVCINSA-N 460.482 4.428 0 1 JIAF CCOc1ccc(-c2nn(C(=O)Cc3cn4ccsc4n3)c(=O)c3ccccc23)cc1OCC 587669497 DPIXRZAARFPWED-UHFFFAOYSA-N 474.542 4.453 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587729571 HKEJUTRGNFJNSX-LAJNKCICSA-N 452.295 4.293 0 1 JIAF CCCN1C(=O)[C@](O)(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587770351 PYOIYIRDFTVLTI-CVRXJBIPSA-N 461.375 4.372 0 1 JIAF O=C(O)CCCCC[C@@]1(c2cc(F)c(F)c(F)c2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962903433 USSTXDSFYHACGO-KSFYIVLOSA-N 457.395 4.260 0 1 JIAF C[C@]1(c2cccc3c2OC(F)(F)C(F)(F)O3)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962981693 VQPAKLHKXDCTLI-APPDUMDISA-N 467.749 4.437 0 1 JIAF COc1ccc(C2=C(C)Oc3cc(O)ccc3[C@]23NCCc2c(C(=O)O)cccc23)cc1OC 963129453 FBZLZRKAYVUBPN-MHZLTWQESA-N 459.498 4.321 0 1 JIAF CC1CCN(C(=O)C[C@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)CC1 963418326 SCBFYMNAQDRLCP-NEKDWFFYSA-N 473.573 4.183 0 1 JIAF COC(=O)N[C@@H]1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772573961 UBCQYTUWXPGQFE-WIYYLYMNSA-N 481.936 4.425 0 1 JIAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@H]2[C@@H]1O 2356315839 UYFMDKBTNUORPF-YCOGCBDASA-N 469.651 4.017 0 1 JIAF COc1ccc(CCN2C(=S)N[C@@H]3C[C@]2(C)Oc2c(OC)cc(Br)cc23)cc1OC 2963737 CMZBKWUFJCYLRS-ZHRRBRCNSA-N 493.423 4.448 0 1 JIAF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4053473 SNHGSJHNGSYFGO-LADGPHEKSA-N 476.529 4.129 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(O[C@@H](C)C(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O 13678701 JJIOOGLZSLOLRQ-SFHVURJKSA-N 474.561 4.384 0 1 JIAF COc1ccc([C@H](c2ccccc2)N2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)cc1 27646888 FQIGDOFUIUFYKS-GVOFKGSHSA-N 484.644 4.407 0 1 JIAF COC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 27651690 FYHSMVNHGKEDAV-GIFXNVAJSA-N 482.621 4.135 0 1 JIAF CCc1nc(-c2ccc(CCNC[C@H](O)c3ccc(Cl)c(NS(C)(=O)=O)c3)cc2)cs1 28958928 SKITYPZQTWAIGC-NRFANRHFSA-N 480.055 4.263 0 1 JIAF O=C(N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccno1 29038714 LHFRREYTABIJEO-JOCHJYFZSA-N 473.602 4.066 0 1 JIAF CCO/C(O)=C1\C(COCCCN(C)C)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 29463851 XWQDOIKQJOXMTM-VLMSHNLISA-N 450.963 4.100 0 1 JIAF Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@@H](O)CNCCO 36479213 BSIGNJSWOZGTNT-XZDHIHRUSA-N 471.663 4.106 0 1 JIAF CN(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1 38227398 FUFSMSPXQAGYLS-UHFFFAOYSA-N 476.650 4.202 0 1 JIAF CCOC(=O)n1c(-c2nn(-c3ccccc3)c(=O)n3c2nc2ccccc23)nc2ccccc21 40391631 YKHNWOQQRVKIMD-UHFFFAOYSA-N 450.458 4.055 0 1 JIAF CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)c3cccc(-c4ccccc4)c3)c3ccccc32)CC1 49045676 QILUHNVMMLIWMO-AREMUKBSSA-N 489.641 4.199 0 1 JIAF COCCCn1c(NC(=O)c2cccc(F)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21 64512775 BBDOSUQKJCSRRE-UHFFFAOYSA-N 490.535 4.403 0 1 JIAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1 95873304 SUZMMAYJYOJDFY-HZFUHODCSA-N 476.642 4.275 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C3=CCCCC3)cc1)[C@@H]2CO 95875430 QUFWUTYVRFBXJH-PVHODMMVSA-N 484.637 4.397 0 1 JIAF COc1ccc(CC(=O)N2CCC3(CC2)CN(Cc2ccc(-c4ncccn4)cc2Cl)C3)cc1 96284004 SKPDLRFQCWNVQC-UHFFFAOYSA-N 477.008 4.473 0 1 JIAF Fc1ccc(C(OC2C[C@@H]3CC[C@@H](C2)N3CCOCCN2CCOCC2)c2ccc(F)cc2)cc1 100885954 ABQQJUQDHRDZGR-UIOOFZCWSA-N 486.603 4.415 0 1 JIAF C[C@H](Nc1ccc(F)c(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116739283 ADQKWHMLZWYXPE-AWEZNQCLSA-N 473.932 4.297 0 1 JIAF NC(=O)CC1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1 117687893 LCZYDEORDCJMRW-UHFFFAOYSA-N 488.571 4.464 0 1 JIAF C[Si](C)(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1 170111134 ASOGAPFWVCBKBL-LJQANCHMSA-N 462.569 4.140 0 1 JIAF CCCn1c2c(c3ccccc31)C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 195049122 BAAJOVWJVHHJDR-FWDASRDPSA-N 456.586 4.456 0 1 JIAF Cn1cc(-c2ccccc2OC(F)(F)F)c2ccc(S(=O)(=O)Nc3ncns3)cc21 205420796 AWBYAYUKLRKMTA-UHFFFAOYSA-N 454.455 4.396 0 1 JIAF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cc(Cl)nc(Cl)c3)n2)CC1 222080541 YGTIBEJMKHOJJP-UHFFFAOYSA-N 494.383 4.067 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c([C@H](Cc3ccc(Br)cc3)NC(C)=O)nc2c1 586983689 BJXQGMDACVGBTP-INIZCTEOSA-N 495.171 4.294 0 1 JIAF CCOC(=O)C[C@@]1([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587517807 VOGXUOIMSAUQHW-WXTAPIANSA-N 457.567 4.480 0 1 JIAF CCOc1ccc(-c2nn(-c3nn4cnnc4c4ccccc34)c(=O)c3ccccc23)cc1OCC 587669045 IHFWXOZRDQAYGJ-UHFFFAOYSA-N 478.512 4.441 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587683075 UKJXWNPQXXMPLP-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(=O)NC2CC2)(c2ccc(Cl)cc2)N1 587704065 RRIRPDHQZHZBQQ-VERVWZFWSA-N 479.777 4.257 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587732458 NEGGYGGKPUEEFX-LAJNKCICSA-N 452.295 4.027 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)N1 587737590 YDGYBEGYIUKOBF-WIUDPPPLSA-N 493.377 4.245 0 1 JIAF COc1ccc(-c2cccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2C)c(OC)c1 587928931 DYAPQGZBYHMUGD-UHFFFAOYSA-N 493.585 4.243 0 1 JIAF COc1c(C)cc([C@@]2(CCC(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1C 962663771 JMWSQRAKEZBDGZ-RRPNLBNLSA-N 462.546 4.067 0 1 JIAF CCOC(=O)C(Br)(Br)[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962723029 ZRJCCMRKVCAIAK-SJCJKPOMSA-N 495.252 4.454 0 1 JIAF O=C([C@H]1Cc2ccccc2[C@@H](c2ccc(-n3cccn3)c(Br)c2)N1)C(F)(F)F 962727928 BFFAILFWYZEVKR-SJLPKXTDSA-N 450.258 4.370 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1cc(Br)c(O)c(Br)c1)NCC2 962926347 BKAWPIATZSRVKR-LJQANCHMSA-N 468.189 4.028 0 1 JIAF CCOC(=O)C(C)(C)[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963168169 GDFVPTRWYGKNJB-WBMJQRKESA-N 461.786 4.305 0 1 JIAF COC(=O)c1cc([C@@]2(c3c(Cl)cccc3Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c[nH]1 963529181 VTKAIKOLVVNJSP-QMHKHESXSA-N 475.328 4.013 0 1 JIAF O=c1c2cccc(-c3ccc(OC(F)(F)F)cc3)c2ncn1-c1ccc(N2CCOCC2)nc1 1772620013 WEXQWYXBHKKSAM-UHFFFAOYSA-N 468.435 4.183 0 1 JIAF COc1cccc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)c1F 1772644995 TUALOGRNPWSZSE-UHFFFAOYSA-N 460.444 4.336 0 1 JIAF COc1ccc(-c2c(CN=c3nc[nH][nH]3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857590133 WDBOPWQEJPBGQR-UHFFFAOYSA-N 489.539 4.184 0 1 JIAF Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 12584121 LYXSFLCWFCQCPE-RFRNZTGYSA-N 481.662 4.110 0 1 JIAF C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nnnn21 13584235 AYCHCVUKHOSWTG-QGZVFWFLSA-N 453.127 4.379 0 1 JIAF C[C@H](CN1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1cccc(F)c1 22931007 OSMWOUQXOWZMEO-XXBNENTESA-N 464.564 4.190 0 1 JIAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1cccc(NC(=O)NCCCN2CCCCC2)c1 27215932 JROZUFVJQIFNMK-BUANBSPESA-N 484.597 4.105 0 1 JIAF NC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1 29042570 YGNICMCKWLGMLK-UHFFFAOYSA-N 480.546 4.382 0 1 JIAF CCO/C(O)=C1\C(COCCN(C)C)=NC(C)=C(C(=O)OC)[C@H]1c1cccc2ccccc12 29414016 SVRPGADJVYLSRW-LIZHXUNESA-N 452.551 4.209 0 1 JIAF Cc1ccn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1 34310144 WVTAFEUTNNWYQO-SFHVURJKSA-N 459.329 4.093 0 1 JIAF COc1ccc(C(=O)Cc2ccc(S[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801883 WDCDJEJTWPFGEE-XMMPIXPASA-N 489.549 4.352 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3cccc([C@H]4C[C@H]4C(=O)O)c3)c2)c2ncccc2c1=O 36412753 MESVEPTYRCXMJY-DHIUTWEWSA-N 465.509 4.133 0 1 JIAF N=C1S/C(=C\c2c[nH]nc2-c2ccc(S(=O)(=O)c3ccccc3)cc2)C(=O)N1c1nccs1 40423293 JANOCQROHZEBLM-AQEWOIMGSA-N 493.595 4.422 0 1 JIAF COc1ccc(-c2cc(C(=O)O)n(C[C@H](O)COc3cccc4[nH]c5ccccc5c34)n2)cc1 64447532 KIODKCFJCYGUIX-KRWDZBQOSA-N 457.486 4.331 0 1 JIAF COc1ccc(Cl)c(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1 72124586 NVOHUTVLFUTBHX-UHFFFAOYSA-N 467.961 4.278 0 1 JIAF C[C@@H]1CCCN1c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1 82231338 XHUHWGDXTKHAQN-MRXNPFEDSA-N 469.973 4.209 0 1 JIAF COCCN(CC1CC1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 95578009 UJWRJYFTWMTZIQ-UHFFFAOYSA-N 461.584 4.098 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C 95690562 QPDYUGYUVJBCGY-XHNVNVPESA-N 485.600 4.294 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@H](C)NC[C@@H]1C 95693834 VOCYCOKXIBOWBC-PONJGIIJSA-N 474.989 4.078 0 1 JIAF COc1cc(Cl)nc2n/c(=N/C(=O)c3c(-c4ccc(Cl)cc4Cl)noc3C)sn12 103184319 JOCJQJQYOAESQS-XLNRJJMWSA-N 470.725 4.464 0 1 JIAF Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)n(C)n1 103250359 GVWNZKYTGBSOKP-UHFFFAOYSA-N 453.351 4.017 0 1 JIAF COc1cc(-c2nc3n(n2)[C@H](c2ccc4c(c2)OCO4)C2=C(O)CCCC2=N3)cc(OC)c1OC 103542007 BOBHSLCEJBFZJX-JOCHJYFZSA-N 476.489 4.371 0 1 JIAF C=Cc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)cc1 113831888 COKHVEHQEAGIOJ-INIZCTEOSA-N 498.505 4.335 0 1 JIAF Cc1cc(C)cc(S(=O)(=O)n2ccc3ccc(C(=O)Nc4ccc(CC(=O)O)cc4)cc32)c1 148274934 SIJNVSUMUVFRMN-UHFFFAOYSA-N 462.527 4.375 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N(C)CC(=O)N(C)C)no2)cc1C#N 202707751 QTANIOBGCFKQTP-JOCHJYFZSA-N 459.550 4.070 0 1 JIAF Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc4cc[nH]c4c3)n(-c3ccccc3)c(=O)c12 208952748 RSVIKXZONRLYDM-KRWDZBQOSA-N 476.544 4.487 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cccc(Cl)c2Cl)cn1 217370841 VNCQUMNGFZCPNY-HWWQOWPSSA-N 475.336 4.120 0 1 JIAF C[C@H]1Cn2c(nnc2-c2nccc(C(F)(F)F)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219199909 OKJDPTYDAZRWKK-VIFPVBQESA-N 490.795 4.471 0 1 JIAF COc1cn([C@@H](CCF)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 220707839 UUJSOQRGXUGTOX-FQEVSTJZSA-N 483.883 4.287 0 1 JIAF Cc1cc(CN2C(=O)/C(=C/C(=O)Nc3cccc(I)c3)c3ccccc32)on1 299860729 JRKJSWKRFQXCKO-WOJGMQOQSA-N 485.281 4.157 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 299887874 ZOOZJLPASNQOBP-QRFRQXIXSA-N 464.324 4.009 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc4c(cc3[nH]1)NC(=O)CC4)C(=O)OC2 586915907 SIAFVYKNXVKBAI-YIXHJXPBSA-N 461.518 4.262 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Cl)cnc4[nH]2)cn3C2CC2)C1 587172002 CEIVWMUXQPYVSG-AWEZNQCLSA-N 466.948 4.385 0 1 JIAF O=C(N[C@@H](Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C(=O)O)OCc1ccccc1 587202763 LIBLULUYODTXDQ-AWEZNQCLSA-N 457.792 4.037 0 1 JIAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Cl)cc(Br)c2[nH]1 587204501 ZAWATFZYYBQJIG-AWEZNQCLSA-N 452.692 4.421 0 1 JIAF C[C@]1(c2cccc(N3C[C@H](C(=O)O)CC3=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342390 DUSIOMWEXZXGFB-FLFAQTGJSA-N 475.472 4.243 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)N3CCCCC3)c(OC)c1)CC2=O 587473880 COGCULFYVYTFNT-HSZRJFAPSA-N 453.535 4.451 0 1 JIAF C[C@@H]1CN(C(=O)C2CC3(CC(=O)c4ccc5c(c4O3)CCCC5)C2)CCN1C(=O)OC(C)(C)C 587518353 GLQVMXKKZNRFOV-NLXPRHHISA-N 468.594 4.147 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1 587660190 CXGHGTYSOMWESW-KRWDZBQOSA-N 451.498 4.490 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C)nc4onc(C)c34)c(=O)c3ccccc23)c(O)c1 587665105 MAYYEUGSSDSROA-UHFFFAOYSA-N 483.528 4.457 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(-c3cccc(F)c3)nn3cc[nH]c(=O)c23)N1 587727133 AQDUXUJGRKDLOJ-GIPWTMENSA-N 471.305 4.354 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(N)c(N)c12 587745750 KMIPZHRGTNWROB-BGJPBQGDSA-N 452.327 4.123 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587759315 FTCMYAXDVJGYQD-UMLSUDCWSA-N 485.394 4.138 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1OC 587810858 YDHQZQVXZLZREO-VERVWZFWSA-N 482.346 4.257 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc12 587834976 USCARJNDZTZGKY-CCGUKBGLSA-N 498.304 4.068 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(N3CCC(=O)CC3)nc2Cl)N1 587857178 ZZBGJZVSNNDCJT-VFZGTOFNSA-N 458.784 4.491 0 1 JIAF c1cc(-c2cc3ccccc3[nH]2)cc(N2CCC(NCCN3CCN(CC4CC4)CC3)CC2)c1 618009594 FIWHZNXYZPVXMB-UHFFFAOYSA-N 457.666 4.421 0 1 JIAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CN(C(=O)[C@@H]1CCC(=O)N1c1cccc3ccccc13)C2 653803309 RYECATDECMDQFU-YYDVJCTNSA-N 463.578 4.051 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2cccnc2)(c2ncc(C(F)(F)F)cc2Cl)N1 962905495 FERXOCNAGLQGNE-FXAWDEMLSA-N 451.807 4.179 0 1 JIAF CCOC(=O)c1nn(-c2ccc(OC)cc2)c(C)c1[C@]1(C)NCCc2cnc3c(OC)cccc3c21 963053188 GWJZSHQTFGOVFI-NDEPHWFRSA-N 486.572 4.332 0 1 JIAF CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963112574 PYXORZCFCQSGPL-BWKNWUBXSA-N 459.583 4.167 0 1 JIAF COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@H]1c1nn[nH]n1 1772640124 XBTJJQLMGXOEIS-RBUKOAKNSA-N 458.497 4.430 0 1 JIAF COc1ccncc1C(=O)Nc1ccc(C)nc1N1CCC(Oc2ccc(F)cc2F)CC1 1857551897 TUSHMIKBWCCXKD-UHFFFAOYSA-N 454.477 4.372 0 1 JIAF COc1cc2oc(-c3cccc(C(=O)Nc4ccc5c(c4)OCO5)c3)cc(=O)c2c(O)c1OC 1857560108 OGQDHBNDUHEWSU-UHFFFAOYSA-N 461.426 4.164 0 1 JIAF Cc1ccc2oc(-c3c4c(=N)[nH]nc(O)c4nn3-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(C)c2c1 1857563404 GITNDHUJOBXSCE-AATRIKPKSA-N 497.559 4.020 0 1 JIAF COc1ccc(Oc2ccc([C@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)c2ccccc12 1857564415 MIOLGNOAUOZHBN-HNNXBMFYSA-N 467.533 4.348 0 1 JIAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](O)C[C@H](O)[C@](C)(O)[C@@H]5C=C[C@]43C)[C@@H]2C1 2356405015 DLVBYCPPCSRTDL-AURULWCOSA-N 460.655 4.395 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@H](C)OC(C)=O)CC[C@@]32O)C1 2356564460 PQTNFMSSDUEONC-AVRNZESGSA-N 476.610 4.105 0 1 JIAF CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)CC2)cc1 627492 DWTOCLBWWMVAPJ-PKTZIBPZSA-N 475.589 4.378 0 3 JIAF COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccc(OC)cc3C)no2)cc1 61930679 QIOMADCBBMUCAV-JOCHJYFZSA-N 485.562 4.168 0 3 JIAF CCOC(=O)c1ccc([C@@H]2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)cc1 1490990 QTRFZRZEXMHRFW-QHCPKHFHSA-N 453.516 4.392 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1OC 4053309 KXYUFGXBWLKPLI-ISKFKSNPSA-N 478.520 4.302 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4204571 DFADNIBZNJGECG-QIGHUWCUSA-N 471.557 4.115 0 1 JIAF O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(I)c21 13455385 HPXXOXBPGZRXLF-UONOGXRCSA-N 471.682 4.076 0 1 JIAF COc1c(O)c2c(c(-c3coc4cc(O)cc(O)c4c3=O)c1CC=C(C)C)C[C@@H](O)C(C)(C)O2 15203806 ULBHYLFUEKDETJ-LJQANCHMSA-N 468.502 4.169 0 1 JIAF biogenic COc1ccc(CC(=O)N[C@H](C)C(=O)S[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1 26574325 ZJMWDZIKBZMKHC-HOYKHHGWSA-N 477.582 4.365 0 1 JIAF CC(C)(C)C1CCC2(CC1)CN(C(C)(C)C)C(=O)N2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1 28526103 SXHGBUOMJXXNES-UHFFFAOYSA-N 467.618 4.463 0 1 JIAF CN1CCC(NCc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)c(F)c3)cc2)CC1 45322352 AGYXCEGDNLXGCZ-UHFFFAOYSA-N 467.610 4.155 0 1 JIAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)CC(C)(C)N)CC3)c21 66058891 IBHZHALPFRCFPT-WMZOPIPTSA-N 474.074 4.073 0 1 JIAF CCC[C@@H](Oc1cnn(-c2ccc(C(F)(F)F)nc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 73224485 JCKZQMUBMGDNEU-LJQANCHMSA-N 476.455 4.411 0 1 JIAF COc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2C2CCCC2)c(OC)c1 82191378 UJQZGWYRQPYUIE-QFIPXVFZSA-N 477.565 4.002 0 1 JIAF CC(C)CNc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](Cc1ccccc1)N2 82205150 AZPVCZIRXWKJJK-QHCPKHFHSA-N 454.574 4.316 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82207466 MCYLEAYVNNFJMD-IDYIDBLESA-N 482.596 4.383 0 1 JIAF C=CC(=O)NCc1coc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1 84714642 FABSUYKEVYNXTG-UHFFFAOYSA-N 462.897 4.305 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H]1C 95796200 HGUJNTNFLCOWHI-MHPIHPPYSA-N 485.600 4.294 0 1 JIAF COc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@@H]34)cc2)cc1 95873634 HQVDEHKYJRLXLV-GNKBHMEESA-N 498.670 4.037 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@@H](CO)N3C)cc1 95877551 UJVNIPGPCSHPGR-XSBVVTFOSA-N 487.575 4.209 0 1 JIAF Cc1cc(C(=O)N2CCC3(CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C3)CC2)no1 96285146 SSGWHCIZUQKWRQ-UHFFFAOYSA-N 452.433 4.042 0 1 JIAF C1=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCOCC3)c2)COC/1 96903239 YXYRNIOFBYFCTC-UPHRSURJSA-N 488.588 4.201 0 1 JIAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2csnn2)cc1 101403141 LFMOFKVNOWMXMZ-QOEFQVSFSA-N 492.617 4.233 0 1 JIAF O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1 101663892 WDQVVFOANIFZAU-UHFFFAOYSA-N 466.465 4.231 0 1 JIAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 104558929 UDJNFSGLYJTRHU-XZZVZQAVSA-N 480.605 4.156 0 1 JIAF CC(=O)OC[C@]1(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CC(=O)O[C@H]1O 136189655 BPTQNEYHUCKNPL-MJRBNHAUSA-N 460.611 4.297 0 1 JIAF CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)[C@@H](N)COC 137823242 HSJPSWHAHDWCEF-PJRCMRIWSA-N 455.636 4.221 0 1 JIAF CNC(=O)COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695335 ADEOGMSEYONGTO-BJKOFHAPSA-N 490.581 4.038 0 1 JIAF COC(Cn1c(S/C=C\C(=O)O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC 208692395 QJLJKYOXNJDYMM-LUAWRHEFSA-N 486.525 4.019 0 1 JIAF COc1cc(/C=C\C(=O)O[C@@H]2C[C@@H]3[C@H](OC(C)=O)[C@@H](C)C[C@@]45[C@@H]2CCCN4CCC[C@H]35)ccc1O 238780093 TVYGMZWWLLUCKQ-DXEFPMJSSA-N 483.605 4.178 0 1 JIAF C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 299879642 KZZOQTKWCWVSKW-GKBBYZSKSA-N 480.605 4.156 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)CC(C)(C)O2 299879884 LKAQZVOVMDGUSD-ARNLJNQMSA-N 494.632 4.419 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2C2CCCCC2)N(C(=O)c2cnccn2)C1 299882124 PFFKWIWNOVZKHU-JTOYRKQZSA-N 456.631 4.132 0 1 JIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OCCO4)C[C@@H](C)O1 586967774 DNHYJBTWERGKFE-HUUCEWRRSA-N 463.563 4.183 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2c3c(nc4cccc5c4c3-c3ccccc3C5=O)CC[C@H]2CN1C(=O)OC 587106818 NEDMUQQRCLPYTR-OHEPNIRZSA-N 470.525 4.496 0 1 JIAF O=C(c1ccn(COc2ccccc2F)n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658977 WNGWZZRVLNSLLR-UHFFFAOYSA-N 458.424 4.263 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3nc(-c4ccccc4)no3)c(=O)c3ccccc23)c(O)c1 587665557 SCHSRPKVBLKYDZ-UHFFFAOYSA-N 481.512 4.354 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)N1 587735881 RGPRVIDJZKVJPE-MQJDWESPSA-N 493.377 4.245 0 1 JIAF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@@H](C)C(=O)N(C)C 587742446 RKJSLAZCBFRAAT-OKHZJLECSA-N 479.390 4.466 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587768695 MDWADMLEKDCDPX-PMIXRGMFSA-N 468.411 4.404 0 1 JIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C(=O)O)cc2[nH]1 587788202 RASHPQZYLVTFKL-UHFFFAOYSA-N 464.430 4.235 0 1 JIAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587795945 JSOMKTQAGOSLIG-PSMUNZOPSA-N 464.331 4.126 0 1 JIAF COc1ccc(OC)c([C@]2(C[C@H](C)CC(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962763259 JXKQCUABCTYQKB-WNHYQHMGSA-N 465.468 4.094 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2ccc(F)c(Cl)c2)(c2ccccc2CN2CCOCC2)N1 962897872 NVQOXPQADMPDHK-BDYUSTAISA-N 498.957 4.341 0 1 JIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC)c(OCC(=O)NCC(F)(F)F)c2)N1 962946850 LZUQUHYTBXSOOO-QRQCRPRQSA-N 461.484 4.248 0 1 JIAF CC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962959158 RWQAXUNSZQRTPT-YKSBVNFPSA-N 498.542 4.125 0 1 JIAF COc1cccc2cc3c(nc12)[C@@]1(CCCc2oc(=O)c(NC(=O)c4ccc(C)cc4)cc21)NCC3 963046529 KDMDPESAPYQOCY-LJAQVGFWSA-N 481.552 4.483 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(OCc3ncon3)cc2)N1 963190942 XCTBURQIFAZPCB-SJLPKXTDSA-N 453.804 4.009 0 1 JIAF COc1cc2[nH]c3c(c2c(OC)c1OC)CCC[C@]31NCC(C)(C)c2cc3c(cc21)OCO3 963389592 CEIWSNGHEIXCKJ-AREMUKBSSA-N 450.535 4.383 0 1 JIAF CCOC(=O)CC[C@@]1(C(F)(F)F)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963450644 VGHLZMLJNZSCLK-CYFREDJKSA-N 488.462 4.421 0 1 JIAF Cc1cc2c(cc1O)[C@](C)(c1ccc(C(=O)OC(C)(C)C)c(Br)c1)N[C@H](C(=O)O)C2 963505352 AAKOLPFARFWVRI-MBSDFSHPSA-N 476.367 4.281 0 1 JIAF CC(C)CC[C@@H]1CCC[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963663506 ARCSWXKQVSCADT-WWZJJOFDSA-N 464.606 4.232 0 1 JIAF COc1ccc(C(=O)N[C@@H](Cc2ccc3cc(OCc4ccc(C(=N)N)cc4)ccc3c2)C(=O)O)cc1 1772609136 NXZBNGLXCGOTGQ-SANMLTNESA-N 497.551 4.137 0 1 JIAF COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1O[C@@H]1C[C@H]2OC[C@H](OC)[C@H]2O1 1772625927 IGXXJHAWUNOEDC-WKRCXCSHSA-N 479.867 4.221 0 1 JIAF CO[C@@]12C[C@@H](C)CN[C@@H]1C[C@@H]1[C@@H](C[C@@]3(C)[C@]4(O)CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]13C)O2 2356540780 KGTLJOKKSNELQD-SPNLDXKCSA-N 460.703 4.217 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 771555 DAZCAQHSVYPCIU-RIACCQAKSA-N 474.557 4.426 0 1 JIAF C[C@@]12C(=O)N(c3ccc(C(=O)NCc4ccc(F)cc4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2111921 HGXJDKMNYZFGRA-MUUNZHRXSA-N 482.515 4.477 0 1 JIAF biogenic CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215253 BJLWNVSYCLAAKL-BUUDZMLXSA-N 498.620 4.446 0 1 JIAF N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1 26392557 PFFXQKXVYQGMMV-UHFFFAOYSA-N 497.643 4.344 0 1 JIAF O=C(O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)O 26568760 CCKMDCVIIOPFGI-CYXNTTPDSA-N 473.569 4.381 0 1 JIAF O=C(OC[C@H]1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1 28816464 SEAJQOVPCNEQHJ-GOSISDBHSA-N 452.935 4.222 0 1 JIAF C[C@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 28817204 ZVGNUEJXGIEGLJ-IBGZPJMESA-N 484.583 4.051 0 1 JIAF CCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 34377035 COPATRABLBBGEU-VWLOTQADSA-N 459.546 4.242 0 1 JIAF CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 36375839 ZQGNGFSQIJAWGO-LEAFIULHSA-N 458.558 4.036 0 1 JIAF CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)OC 38217433 SCNDZQCHKPQURO-GWFPVQPBSA-N 470.606 4.464 0 1 JIAF O[C@@H](CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1F 64549463 LLFZUKMTOZHVQK-FQEVSTJZSA-N 478.593 4.496 0 1 JIAF CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCCNC(C)=O)sc2ccncc21 68208110 XMPMTLNMPQEQQM-HFTWOUSFSA-N 480.512 4.173 0 1 JIAF COc1cc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc(NCC(C)C)c2cc1OC 82136522 UJUDYMZFUGJVDJ-UHFFFAOYSA-N 463.582 4.244 0 1 JIAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Cl)c(Cl)c2Cl)cs1 82194349 HPMBRIDDGBVDSR-PGUXBMHVSA-N 476.813 4.005 0 1 JIAF CO[C@H](CO)[C@H](NCCCn1cnc2c(NCc3ccccc3)ncnc21)c1ccc(C(C)C)cc1 84714477 VKBCQATZYRBLPP-JWQCQUIFSA-N 488.636 4.290 0 1 JIAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C 95688029 WONKMOQXODRZRA-JXQFQVJHSA-N 496.608 4.073 0 1 JIAF O=C(Cc1ccccc1)NCCCNCCCCCCCCNCCCNC(=O)Cc1ccccc1 96935043 BHSCATGKXUSTKB-UHFFFAOYSA-N 494.724 4.004 0 1 JIAF O=C(C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCS(=O)(=O)C1 100638914 DTVMDCWDFNIGMZ-RZUBCFFCSA-N 475.651 4.185 0 1 JIAF CCC(CC)C(=O)Nc1ccc(N2CCN([C@H](c3ccccc3)c3ncno3)CC2)c(F)c1 103225298 ZPJMIZVIRIHGIX-HSZRJFAPSA-N 451.546 4.495 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104249284 CXGWGNHXOWDZCF-AZGAKELHSA-N 483.056 4.309 0 1 JIAF CCOC(=O)CSc1nc2cc(C(=O)NC3CCCCC3)ccc2c(=O)n1Cc1ccccc1 137893660 CAHMMSJATFRWTH-UHFFFAOYSA-N 479.602 4.163 0 1 JIAF Cc1c(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CN(C)CC4)cc2)c(CC(C)C)nn1C 140247463 UBVLCBYJQLFVFT-UHFFFAOYSA-N 452.624 4.383 0 1 JIAF Cc1nc(C)c(CNc2cc(C(=O)NC[C@H]3C[C@@H]3c3ccc4ccccc4n3)nc3ccnn23)s1 148572033 NENPLIYVPALBEY-MOPGFXCFSA-N 483.601 4.496 0 1 JIAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccccc1 166380380 UHPAFPKCOMSYMO-UHFFFAOYSA-N 479.472 4.238 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCCF)C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 169360493 YVTDFKWJICCMTQ-JXHHNEAKSA-N 474.576 4.406 0 1 JIAF CNc1nc(Nc2cc(OC)c(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2Cl)ncc1C(F)(F)F 169705163 ZXWQHKAOMQHDMA-PHIMTYICSA-N 473.883 4.192 0 1 JIAF C[C@H](NC(=O)C1CC1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 169709584 YIQOQZFOLTZMCV-NBCNXNJRSA-N 457.521 4.361 0 1 JIAF CC[C@H](C)C[C@H](C)/C=C(\C)[C@H]1O[C@H](c2c(O)c([C@]3(O)CCC(=O)C[C@@H]3O)cn(C)c2=O)CC[C@@H]1C 299806085 CYNJYGDSSURTLH-ZYXCMCDXSA-N 489.653 4.267 0 1 JIAF C[C@H](N[P@](=O)(Oc1cccc2ccccc12)O[C@@H]1CC[C@H](O)[C@H]1CO)C(=O)OCC(C)(C)C 299858827 UMSKPAJFUFFNCM-PCGDFCQTSA-N 479.510 4.043 0 1 JIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 299875060 CKKZJIIWBFYWOY-CCMJGWDWSA-N 482.781 4.400 0 1 JIAF Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@]4(C)[C@@H](O)[C@@H]32)CC1 504156215 AQMMEIYJVYEMNA-AWAJRMRLSA-N 459.030 4.055 0 1 JIAF biogenic COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2c(I)cnc(Cl)c2[nH]1 586917605 UDDFKPPBURHPAT-ADLMAVQZSA-N 467.694 4.432 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 586929483 WBIKTJQVTIBWHE-UHFFFAOYSA-N 482.532 4.011 0 1 JIAF Cc1ccc2c(ccc3nc(-c4cc(S(=O)(=O)NC5CC5)ccc4Br)[nH]c32)n1 586950780 CTKNTEWPLMOCPD-UHFFFAOYSA-N 457.353 4.290 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4CS[C@H](Cc5ccccc5)N4)[nH]c3c2)cc1 587042646 VASFGJQLCDYDMM-XZOQPEGZSA-N 480.615 4.319 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(OC)cc(O)c21 587482977 PVJCZUZUYOSZCX-SQHAQQRYSA-N 476.481 4.328 0 1 JIAF CNc1nc(N)c([C@@]2(c3ccc(C)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587613528 PNEMBTNVKUDPBT-DFBJGRDBSA-N 459.527 4.686 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587683498 NOBMVQSGXVPHBK-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(c3ccc(F)c(F)c3)N=C2C(=O)O)N1 587725146 NWIMUNPJIMSBBE-CFMSYZGJSA-N 466.257 4.070 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CC(=O)N3CCOCC3)c3ccccc23)N1 587765025 IDDSWNHVAJQLCH-OWJWWREXSA-N 486.385 4.025 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)N1 587849076 ZGFWOBZRXIBKLN-PEBXRYMYSA-N 499.413 4.462 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 587868922 WDLQXHWGNWELQZ-UHFFFAOYSA-N 493.917 4.084 0 1 JIAF CC(C)(C)[C@@]1(CC2OCCO2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963452562 YCLVEERTIICEJO-KDYSTLNUSA-N 462.546 4.324 0 1 JIAF COc1ccc(OCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 1772580704 YCOZAIDBWRWYKU-UHFFFAOYSA-N 462.550 4.228 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](O)C2)cn1 1772588288 AHFCBJUQSIQAMF-SFHVURJKSA-N 458.440 4.174 0 1 JIAF COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1c1nn[nH]n1 1772640123 XBTJJQLMGXOEIS-OALUTQOASA-N 458.497 4.430 0 1 JIAF Cc1nc(NC(=O)CN)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 1857549036 YCVQOWKBUVDTOG-UHFFFAOYSA-N 494.042 4.162 0 1 JIAF CC(=O)N1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21 1857597108 WUHQEKOSJBJGNT-UIOOFZCWSA-N 496.542 4.452 0 1 JIAF COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)Cc2ccccc2)cc1 1857646323 TWBUSKNYVHORHT-UHFFFAOYSA-N 465.527 4.072 0 1 JIAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@H]1CC1=NCCc2cc(O)c(OC)cc21 2356576270 UVZWDXITDZCRDZ-HFXUHXBXSA-N 450.579 4.496 0 1 JIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2[C@@H](O)C[C@H]2[C@H]3[C@](C)(CC[C@@]21C)[C@H](O)C[C@]3(O)C(C)(C)O 2356650818 RYBVPBNFSNLVFT-ITVWKDDGSA-N 490.725 4.484 0 1 JIAF CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]13CCCC(C)(C)[C@H]1[C@@H](OC(C)=O)[C@H]2OC3=O 2356654306 QCBIICHRPQFAOD-PFMZIPKWSA-N 472.534 4.268 0 1 JIAF CCCC=CC[C@@H]1CC=CC=C(C)C=CC=C[C@H](O)C[C@H](O)[C@H](O)C=CC=CC=CC(=O)N1 2356699481 VMKRIAILWBEBLR-RAVGUYNFSA-N 453.623 4.378 0 1 JIAF CC[C@H](C)NC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@H](C)CC 2356700780 FQVNLDHNHVWMJG-ZJBIRMPZSA-N 486.616 4.083 0 1 JIAF CCC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2ccc(Cl)cc2)=NO1 13660416 KUINUQILZRIDQL-XMMPIXPASA-N 456.901 4.389 0 3 JIAF CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccccc1 61923120 NPAFYIBJLDOSDY-DSITVLBTSA-N 476.577 4.091 0 3 JIAF O=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 95567723 AEJUEKBDCSFHJG-UHFFFAOYSA-N 469.389 4.472 0 3 JIAF CC(C)(C)c1ccc(S(=O)(=O)NCC2CCN(C(=O)C(=O)c3cc4ccccc4o3)CC2)cc1 199718530 JUQBXEAXVKAMHQ-UHFFFAOYSA-N 482.602 4.130 0 3 JIAF CS(=O)(=O)Nc1cc(Cc2cc(NS(C)(=O)=O)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 1024149 ZZSODKMWPWLTHY-UHFFFAOYSA-N 490.447 4.058 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H](CO)[C@H](C)CC)cc1 4153591 XLVRWAZAOUPKHO-SOHKFWSESA-N 454.567 4.099 0 1 JIAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4210098 OMEVJOOORRGQLZ-MQSCRBSSSA-N 453.970 4.340 0 1 JIAF Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CN)c3Cl)cccn2c1Br 13778290 KZIDOGNTOFRIQH-UHFFFAOYSA-N 472.170 4.213 0 1 JIAF CCN(CC)CCCC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964679 LUWZTQWBLZBDQU-UHFFFAOYSA-N 487.622 4.125 0 1 JIAF COc1ccc2nccc(-n3ncc4c3CC[C@@H](NCc3ccc5c(c3)NC(=O)CS5)C4)c2c1 28703206 OHYUCHBMOYNPLB-GOSISDBHSA-N 471.586 4.120 0 1 JIAF CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCCC3CCCC3)CCC2)c2ccccc2-c2ccccc21 28822951 XBYFUOTUGGJJPQ-DEOSSOPVSA-N 459.590 4.354 0 1 JIAF COc1cc2c(cc1OC)-c1c(OC)c(OC)c(I)c3c1[C@H](C2)N(C)CC3 29041642 VORDXXSSORDUOI-AWEZNQCLSA-N 481.330 4.078 0 1 JIAF CC(=O)O[C@@H]1[C@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@H](O)[C@H]1O 31909416 PMIXPFOPJYZXRM-ACSQBRHASA-N 476.610 4.453 0 1 JIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(OCC(=O)O)ccc1CC2 45390532 AUZLQRYCSUILSO-UHFFFAOYSA-N 470.485 4.204 0 1 JIAF Cc1cc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)nn1C 72186155 FGGDTIABOFNWOA-JOCHJYFZSA-N 457.500 4.126 0 1 JIAF CC[C@]1(O)c2cc3n(c(=O)c2CO[C@H]1OCC(F)(F)C(F)(F)F)Cc1cc2ccccc2nc1-3 84733686 RFFYQWMIBBFQNM-SFTDATJTSA-N 482.405 4.093 0 1 JIAF COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1 95678236 HIZAXMBYTZOIAT-ZNZIZOMTSA-N 487.556 4.197 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@H]34)cc2)c1 95873688 SUWVCNKGBWKVIR-SDHSZQHLSA-N 489.582 4.232 0 1 JIAF Cc1ccc(-c2noc(C3CC(O)(C(F)(F)F)C3)n2)cc1NC(=O)c1cnc2cc(F)ccn12 144117523 RFSJBIGRJQSQJP-UHFFFAOYSA-N 475.402 4.255 0 1 JIAF COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2 169329066 MENYLCNTZQQHPT-ZDUSSCGKSA-N 487.858 4.067 0 1 JIAF CC(C)c1ccc(-c2nnc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)o2)cc1 209043701 KLTFUOZRHPUBQI-FQEVSTJZSA-N 480.015 4.047 0 1 JIAF CC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]([C@@H]1C(C)(C)OC(C)=O)[C@H]1O[C@@H]2C/C(C)=C/CC[C@@]1(C)OC(C)=O 238776695 UOMBURBYNOYDKO-JEMQTBCCSA-N 462.583 4.288 0 1 JIAF CCOC(=O)c1c2c(O)nnc(-c3cc(OC)c(OC)c(OC)c3)c2n2cc(C)cc(C)c12 299819314 AXIIUFUNGZAQIN-UHFFFAOYSA-N 451.479 4.074 0 1 JIAF O=C(OCC1CCN(C[C@H]2CCC[C@@H](C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2 299830781 OSFQBYIRERQOSH-VQTJNVASSA-N 454.567 4.184 0 1 JIAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(F)c3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 473213525 YMLBTPBICWQAAK-JCNLHEQBSA-N 454.521 4.437 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3C[C@@H](O)c4ccccc43)nc1-2 586903111 NKFOKNFZFSQYJL-UYAOXDASSA-N 492.518 4.055 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Br)c(C)c(C)c2[nH]1 586946603 RZRNBDAZFHHYIX-HNNXBMFYSA-N 478.412 4.375 0 1 JIAF O=C(c1ccc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c2c1)N1CCN(CCO)CC1 587164770 WNNXYWQCJIHAKE-PGMHBOJBSA-N 476.577 4.103 0 1 JIAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327123 FBCDBAMYWUWDOI-IRLDBZIGSA-N 495.450 4.244 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332410 LGYSQVSMSOHEJB-OZXSUGGESA-N 482.435 4.066 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336202 SPMXWPZURPDCHH-OZXSUGGESA-N 466.436 4.447 0 1 JIAF O=C(O)C1=COc2ccc(Br)cc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587539558 FCUNYGQFMAPENW-XXBNENTESA-N 481.254 4.373 0 1 JIAF COC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580760 DJYLARTZPNKSLT-UKPISFLSSA-N 497.544 4.303 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1=O 587590407 ZYKYRRQDGFAPDB-AJTFRIOCSA-N 471.465 4.287 0 1 JIAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ncnc2c1cnn2-c1ccccc1 587655904 DFNPPVCPTJRIMY-UHFFFAOYSA-N 452.424 4.460 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CC/C2=C/N(C)C)N1 587771038 UZDXAKXKXMTXRK-OUPUAYIOSA-N 468.411 4.404 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587852895 OAVYBHZSOGVIMJ-STYXZAMGSA-N 454.409 4.742 0 1 JIAF COc1cccc(CCc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1 587931371 OJUXPIKWJKLTKW-UHFFFAOYSA-N 483.616 4.356 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ncccc4OC)cc32)c1C 653665764 LKVHNZGDDCOHBE-PGMHBOJBSA-N 487.604 4.266 0 1 JIAF Cn1c(CCOc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc21 653865321 BWKPFXVXOJIRAA-UHFFFAOYSA-N 466.545 4.014 0 1 JIAF C[C@H](Oc1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br)C(=O)O 962656515 BGRXNZLMYKEXRD-QDKFYKFOSA-N 499.361 4.037 0 1 JIAF CCOC(=O)CC[C@]1(c2ccc(Cl)nc2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963141803 KSXVKBLDZREYLD-NYHFZMIOSA-N 495.985 4.025 0 1 JIAF CC1=C[C@]2(CC(=O)N1CC1CC1)c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963841469 PHAKGXCEDSKCMM-IBVKSMDESA-N 454.567 4.373 0 1 JIAF C=CC(=O)N1CC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)nc(Cl)nc32)C1 1857539095 KOCCHFAIPYNBNH-UHFFFAOYSA-N 453.955 4.435 0 1 JIAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NCC(C)C)ccc43)nc2N1C1CCCC1 1857629818 MCJYLZXJWVLMLI-OAQYLSRUSA-N 474.609 4.310 0 1 JIAF FC1(F)CC[C@@H](N=c2[nH]c(-c3cccc(Cl)n3)nc(=Nc3ccnc(C(F)(F)F)c3)[nH]2)C1 1857648047 GCDKECOSGNFZAP-LLVKDONJSA-N 471.821 4.188 0 1 JIAF COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2ccc(F)cc2)cc1 1857763473 SVRFSDKPMHBLGL-UHFFFAOYSA-N 469.490 4.070 0 1 JIAF C[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 2356382335 WYPYZVSLCYOPKA-MULDAAONSA-N 464.687 4.094 0 1 JIAF Oc1cc(O)cc(C[C@@]2(c3ccc(O)cc3O)Cc3cc(O)cc(O)c3[C@@H]2c2ccc(O)cc2O)c1 2356557153 BSECNNXXYSWZSP-NSOVKSMOSA-N 488.492 4.200 0 1 JIAF CSC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 61923603 WFEKEGOKDPIEFV-YLJYHZDGSA-N 461.425 4.458 0 3 JIAF CC(C)(C)N1Cc2nnn(Cc3ccccc3)c2-c2cc(N3CCCCC3)ccc2S1(=O)=O 96019366 OJOCRPMDNSBWDJ-UHFFFAOYSA-N 465.623 4.287 0 3 JIAF CC(C)C[C@@H](C(=O)Nc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2133017 ZPWTYSSPTZZLCS-HFZDXXHNSA-N 462.525 4.396 0 1 JIAF biogenic C[C@@H]([C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 13863709 NFYHRIITTGWAQV-OXJNMPFZSA-N 470.441 4.468 0 1 JIAF COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2)C(=O)O)cc1 26290856 CRLQMBSOODURJR-GOTSBHOMSA-N 474.557 4.152 0 1 JIAF CCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O 26983920 ONJATSAJIVHMLQ-GVAUOCQISA-N 481.637 4.390 0 1 JIAF CCc1cc(I)c2c(c1)[C@H](NCCCNc1nc3ncccc3[nH]1)CCN2 28364554 GUACDAXYBKVFIR-MRXNPFEDSA-N 476.366 4.073 0 1 JIAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cccc(N)c3Cl)cc1-2 34247495 PRNUFVRJLYPRPU-UHFFFAOYSA-N 475.911 4.364 0 1 JIAF CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 36338480 SENGWVUFOJLNFP-BYORDVHBSA-N 480.730 4.132 0 1 JIAF in-vivo CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3C3=CCOC3=O)[C@]12C 36445973 ANQXYDNAHFDKKH-ZWERPURDSA-N 466.574 4.141 0 1 JIAF biogenic Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@@H](O)CNCC(=O)O 36479217 LCBPQCJTNRKZFB-MFSJNOQSSA-N 485.646 4.198 0 1 JIAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCN3CCCCC3)c2c1 38562889 LSDSOAJNAQEKPI-UHFFFAOYSA-N 452.551 4.393 0 1 JIAF COc1ccc(/C=C/C(=O)N2CCc3cc4nccc(N5CCN6CCC[C@H]6C5)c4cc32)cc1 45168724 APTKQQCKEADZNM-OUZREKFBSA-N 454.574 4.130 0 1 JIAF Oc1ccc(OC[C@@H](O)CNC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1 64541050 JJOCETMXNTXDBF-NRFANRHFSA-N 494.592 4.201 0 1 JIAF C[C@H](C(=O)O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624800 MCVJTZAENNGXTM-ARVUQVBKSA-N 450.660 4.475 0 1 JIAF in-vitro O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(CO)co2)CC1 66258761 NEXWIXZRCNIMGS-QFIPXVFZSA-N 491.485 4.191 0 1 JIAF Cc1ccc(C)c([C@@H](O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1 72112726 WWZWYAVKDIMHHU-XMMPIXPASA-N 488.993 4.012 0 1 JIAF COCCCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82224930 WERYHMXXAWNYMH-UHFFFAOYSA-N 472.586 4.023 0 1 JIAF COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2Br)CC[C@@H](N(C)C)C1 95557121 GHYXXJSJUIIYOB-CQSZACIVSA-N 463.397 4.068 0 1 JIAF O=C(Nc1cccc(-c2ncnc3nc[nH]c23)c1)c1cccn(-c2cccc(C(F)(F)F)c2)c1=O 95602124 OQEPITQXQRHJQL-UHFFFAOYSA-N 476.418 4.442 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95679888 BUUYOOGARHUGOJ-MVYHEMRASA-N 497.611 4.294 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N[C@H]2CO 95877654 WGFSSUBSELEMFC-OEOAZWSVSA-N 456.514 4.170 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3)c1 95878477 GOEUWFZHYVBWOV-DFCKQENNSA-N 461.606 4.312 0 1 JIAF COc1ccccc1CN1CC[C@@H]2[C@H]1c1cc(-c3ccc(C(=O)N(C)C)cc3)ccc1N[C@H]2CO 95878879 HBGBSAKVKNQWOX-WSHBGFIESA-N 471.601 4.414 0 1 JIAF CC1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1 96168736 JQUJXJIBXTYQLD-UHFFFAOYSA-N 454.372 4.291 0 1 JIAF O=c1c(Nc2ccccc2)c(Nc2cccc([C@H]3CCCN(c4ncnc5[nH]ccc45)C3)c2)c1=O 116189769 UEILWJONWOUHOG-SFHVURJKSA-N 464.529 4.425 0 1 JIAF CC(C)Oc1ncc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1Cl 139504262 XOSPOLJJWGBMHU-LLVKDONJSA-N 473.357 4.199 0 1 JIAF CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2F)cc1 198842696 WFTXKKOOSIPZSA-UHFFFAOYSA-N 485.581 4.406 0 1 JIAF Cn1cc(Nc2nc(N[C@@H]3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)c3[nH]cnc3n2)cn1 221317191 QFGQRAXSTLOSQJ-RTBURBONSA-N 487.612 4.281 0 1 JIAF CC(=O)O[C@H]1O[C@H]2[C@H](NC(=O)OC(C)(C)C)[C@H]1CC2(OCc1ccccc1)OCc1ccccc1 254216576 KESHEDNZAORXJW-LWSSLDFYSA-N 483.561 4.318 0 1 JIAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1 586940480 UCVXCBDJHGYELT-SFHVURJKSA-N 498.552 4.125 0 1 JIAF COC(=O)c1cccc2[nH]c(-c3cc4cccc(NS(=O)(=O)c5ccc(OC)cc5)c4[nH]3)nc12 586953745 RBNDRUVZDKDJME-UHFFFAOYSA-N 476.514 4.307 0 1 JIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4ccc(CN5CCOCC5)cc4[nH]3)o2)c1 587157147 HHVKZARZACAWOL-UHFFFAOYSA-N 486.345 4.132 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(F)cc1 587169678 HLGOCICVVDQBNB-ZDUSSCGKSA-N 485.850 4.184 0 1 JIAF Cc1cccc([C@]2(C(=O)c3ccc4ncnn4c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587343420 BVSSBBVMCYHGDP-NAKRPHOHSA-N 494.482 4.415 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2c(O)cccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587410783 ZEMSPHGNMQJXDI-CLSDQXEYSA-N 471.509 4.442 0 1 JIAF NC1CCN(CC[C@]2(c3ccc(Cl)nc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587551980 LYWBRISRPZBDBC-JYFHCDHNSA-N 479.964 4.111 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccn(C(F)F)n3)c(=O)c3ccccc23)cc1OCC 587670699 HCUUJSNRUANHJQ-UHFFFAOYSA-N 454.433 4.141 0 1 JIAF CCOC(=O)COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587794088 NYJKQGNYATXEQG-GTJPDFRWSA-N 452.320 4.162 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(CO)ccc12 587828348 SGZFOBGYOXQJLM-RZFZLAGVSA-N 452.323 4.451 0 1 JIAF C=CC(=O)N1CCC[C@@H](Nc2ncnc(NC)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1 653833282 ZOSAUYYFWAYVJA-LJQANCHMSA-N 457.534 4.131 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2C(F)(F)F)NCCc2cc3cccc(OC)c3nc21 963047430 QASATMCYLDSRSP-XMMPIXPASA-N 472.463 4.174 0 1 JIAF CCOC(=O)CC[C@@]1(c2cccc(CN3CCOCC3)c2)c2ccc(F)cc2C[C@H]2CCCN21 963110347 QWSUKAZRRKRAQD-LEAFIULHSA-N 466.597 4.265 0 1 JIAF CCOC(=O)C[C@@]1([C@@H](C)CC)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963151772 HGTIKMGJMIYDQX-MRDQGFSESA-N 454.567 4.179 0 1 JIAF CCOC(=O)c1nn(-c2ccc(OC)cc2)c(C)c1[C@@]1(C)NCCc2c(OC)ccc(Cl)c21 963260581 YSCHIBRBNSQNHV-RUZDIDTESA-N 469.969 4.437 0 1 JIAF O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cncc(Br)c1 1772642989 UNLHPXJQQWTXIL-UHFFFAOYSA-N 486.241 4.483 0 1 JIAF COCc1nnc(N2[C@H]3CC[C@H]2CC(Oc2ccc(F)cc2Cl)C3)n1-c1ccc(OC)nc1 1857544494 OEBYNIJDIHVLDB-HOTGVXAUSA-N 473.936 4.189 0 1 JIAF N=C(N)N1CCC([C@@H](NCCC2CCNCC2)P(=O)(Oc2ccccc2)Oc2ccccc2)CC1 1857578570 WFUSPPABIKEVRT-VWLOTQADSA-N 499.596 4.248 0 1 JIAF c1ccc(CN2CC[C@H](NCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1 1857615569 BSXHVZJBZDQZMH-LJAQVGFWSA-N 454.662 4.258 0 1 JIAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@H](C)[C@@H](C)[C@H]2O 2356438528 IVULARSTEOYXEB-JHERZNHSSA-N 476.522 4.026 0 1 JIAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](CC4=CN[C@@H](N)C=C4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356847701 OYYHSFOXNXOTNU-KMBAIAFPSA-N 479.709 4.407 0 1 JIAF COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1 36384358 QKARRGGRRZYWBE-FUHWJXTLSA-N 463.456 4.383 0 3 JIAF O=C(NCCOc1ccccc1Cl)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O 61948838 ZNWMDYZGTUXMRI-UHFFFAOYSA-N 476.337 4.179 0 3 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 791405 IDQMNFNYNFOWHN-LADGPHEKSA-N 499.652 4.482 0 1 JIAF O=C(CCc1c[nH]c2ccccc12)Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O 13476865 PRAMZIFFSPSSCP-XMMPIXPASA-N 455.514 4.165 0 1 JIAF C[C@@H](NC(=O)Nc1ccc2c(Cl)c(OCCSC(=N)N)oc(=O)c2c1)c1ccccc1 28757834 BIQOZGUOXPUBER-GFCCVEGCSA-N 460.943 4.335 0 1 JIAF Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-n4ccccc4=O)cc3F)cc12 29037698 BEEPJZYIKKHTQJ-UHFFFAOYSA-N 497.408 4.330 0 1 JIAF Cc1c(N)cccc1C(=O)N1CCC(N2CCC(Cc3ccc(C(=O)NC(C)C)cc3)CC2)CC1 29475263 OVRKNUJOEXZXKB-UHFFFAOYSA-N 476.665 4.275 0 1 JIAF CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C 29488270 CNLHFBORQNPYQY-DQEYMECFSA-N 467.654 4.184 0 1 JIAF CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4cc(F)c(OC(F)F)c(F)c4)cs3)c2C1=O 49054794 AEKUAHCCPPPTBK-UHFFFAOYSA-N 479.411 4.097 0 1 JIAF Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCC(c4ccccc4)CC3)cc2)cc1 66113819 RLXNDOHYVGQDMF-UHFFFAOYSA-N 491.657 4.083 0 1 JIAF Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3c2)n1 71329512 INACEQVBTOQUCT-UHFFFAOYSA-N 462.513 4.206 0 1 JIAF O=C(N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1)N1CCCC[C@H]1CO 73277499 PETIOPIGUYFRJV-PXNSSMCTSA-N 450.366 4.145 0 1 JIAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)O)C2)cs1 82069398 UHMAWGQBGGKJNC-SFHVURJKSA-N 494.573 4.136 0 1 JIAF CCOc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccc(Cl)cc2)cc1 82190928 YXGMTVVTXJPPIU-UHFFFAOYSA-N 491.979 4.486 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82200274 VUUVCKCVFLNATR-QYOOZWMWSA-N 480.605 4.298 0 1 JIAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](Cc1ccccc1)N2 82205290 CNIKNRXRFWFLPN-QHCPKHFHSA-N 462.569 4.226 0 1 JIAF COCCN(C(=O)c1ccco1)[C@H]1c2ccccc2C=C[C@@H]1N1CCN(c2ccccc2)CC1 84884075 GKBSIMSPQMHQAO-BDYUSTAISA-N 457.574 4.327 0 1 JIAF CCCCCC[C@](C)(O)[C@@H]1Cc2c(cc3c(c2OC)/C(=C/C[n+]2cc[nH]c2)C=C(C(=O)OCC)O3)O1 85595041 LQJMEISMSMQZLN-OWHIBKLRSA-O 497.612 4.259 0 1 JIAF biogenic,in-vitro NC1(C(=O)N[C@H](Cc2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 95580725 QGYPCOPTJYNXJQ-JOCHJYFZSA-N 474.996 4.009 0 1 JIAF COc1cc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(F)c2)n(C)n1 95580761 UIZQDCINUWIEMV-UHFFFAOYSA-N 460.512 4.284 0 1 JIAF Cc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1 96283992 AAJDKMBUXCOQNC-RUZDIDTESA-N 453.590 4.001 0 1 JIAF COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCC[C@@](C)(O)C5)ccc4c3c2)cc1F 113145217 XKSGHADHPOVACR-HHHXNRCGSA-N 475.520 4.222 0 1 JIAF CC(C)(C)Cn1ncc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1-c1ccncc1 114562492 WLJXFFUDTZYIJA-UHFFFAOYSA-N 472.549 4.225 0 1 JIAF CN(C)Cc1ccc([C@H]2Nc3cccc4c(=O)[nH]nc(c34)[C@H]2c2ccc(CN(C)C)cc2)cc1 118617060 UMCZUCYEMNNRPS-AZGAKELHSA-N 453.590 4.345 0 1 JIAF N#Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)cc1 166667271 GSXUNGJFAMRJKW-UHFFFAOYSA-N 451.530 4.068 0 1 JIAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccc(Cl)cc3)n2)CN1 169707043 JQAHMXFYAFJVQS-CYBMUJFWSA-N 464.831 4.166 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3c(C(F)(F)F)nn(C)c3Cl)c2)c2cncnc21 169707965 LFBIKXDGHKQCCX-UHFFFAOYSA-N 491.861 4.296 0 1 JIAF CCOC(=O)[C@@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218543789 QVDOPTQGMJOWQZ-IBGZPJMESA-N 478.858 4.242 0 1 JIAF O=c1c2c(F)cccc2nc([C@H](CC(F)(F)F)Nc2ncnc3nc[nH]c23)n1-c1ccccc1 218570491 IVSMCBIKTGTBSI-HNNXBMFYSA-N 469.402 4.297 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@H]3C(=O)NC[C@H](C)O)ccc2c1 299883530 RMCLIQZTVNUJTQ-BASPBRSGSA-N 496.648 4.015 0 1 JIAF CNC(=O)Cn1cc(-c2c[nH]c(=N)c3c(-c4cccc(C(=O)Nc5ccccc5)c4)csc23)cn1 473109144 PXLMOPVDRKCCFN-UHFFFAOYSA-N 482.569 4.238 0 1 JIAF CN1CCN(c2ccc3nc([C@H](c4ccc(Br)cc4)N4CCCC4)[nH]c3c2)CC1 586985635 WYZQGOQAIZYKDU-QFIPXVFZSA-N 454.416 4.262 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cnc(Cl)s3)nc1-2 587023682 UBASCPLXPOGNPA-UHFFFAOYSA-N 477.916 4.263 0 1 JIAF Cc1c(I)cnn1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337291 NSUOLXVBQJFXEE-TZIWHRDSSA-N 492.288 4.459 0 1 JIAF C[C@]1(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349364 UOVITIKCVJKHND-BKMJKUGQSA-N 459.429 4.345 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3c(c1)COC31CN(C(=O)OC(C)(C)C)C1)O2 587400657 QZCJJDGAZIRMLB-RUZDIDTESA-N 450.535 4.434 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(c4cc(OC)ccc4Oc4c(OC)c(OC)c(OC)c(O)c41)[C@@H](C2)C3=O 587454951 ZSQYNACQTXNTDH-OQRWROFFSA-N 492.480 4.232 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(C)c1ccc(Br)cc12 587685460 RDLOHLYFTDKZQY-NIVTXAMTSA-N 454.137 4.105 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1ccc(Cl)cc12 587697126 LYFMNTDRFPLLQM-FVINQWEUSA-N 451.723 4.438 0 1 JIAF CCOCCCn1c(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)nc2ccccc2c1=O 587869101 BEKZRJLZBQVRQK-UHFFFAOYSA-N 473.455 4.098 0 1 JIAF CCOC(=O)c1nocc1[C@@]1(c2cccc(Cl)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962959169 DZHGPHWUDQXMHD-KSFYIVLOSA-N 497.281 4.327 0 1 JIAF C[C@@]1(c2ccc(I)c(F)c2F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968563 OXWLOBIWMDAITM-DIFFPNOSSA-N 499.629 4.363 0 1 JIAF COc1ccc2c(c1)[C@](c1ccc(F)cc1)(c1c[nH]c(C(=O)NCCCn3ccnc3)c1)N[C@@H]1CC[C@H]21 962995329 MUBUFPFWGIKDRI-YPZXTKLSSA-N 499.590 4.320 0 1 JIAF Cc1ccc(C)c([C@@]2(c3cccc(S(C)(=O)=O)c3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963028699 PEOYSCZRKXUGEJ-PPHZAIPVSA-N 460.599 4.052 0 1 JIAF CCS(=O)(=O)c1ccc([C@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(Cl)c1Cl 963035122 WIURCYDZVXALCK-LAJNKCICSA-N 453.391 4.104 0 1 JIAF CC(C)CCc1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C 1772633653 KTRHDQVQXWDJKU-UHFFFAOYSA-N 470.513 4.298 0 1 JIAF Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1 1772643995 SIKNTKLJXFRWCW-HSZRJFAPSA-N 478.959 4.262 0 1 JIAF CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3c[nH]nc13)c1cc(CC)ccc1O2 1857578626 URKNFBQKAOGVDE-NRFANRHFSA-N 462.550 4.370 0 1 JIAF CCCSc1nc(Sc2nnnn2-c2ccccc2)c2ncc(=O)n(CC3CCCCC3)c2n1 1857755381 BUKFCYPRNJDUFO-UHFFFAOYSA-N 494.650 4.396 0 1 JIAF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356459765 YATGOOKAKMOJRD-DTTJCFFRSA-N 458.639 4.300 0 1 JIAF Cc1cccc(-c2nc(CSCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)o2)c1 20733973 JWVSJCFGNGOQNH-UHFFFAOYSA-N 479.602 4.265 0 3 JIAF C[C@@]1(C(=O)NC2CCN(Cc3ccccc3)CC2)CCN1Cc1ccc(OC(F)(F)F)cc1 61905801 OKJNREWLJNNZTL-DEOSSOPVSA-N 461.528 4.330 0 3 JIAF CNC(=S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2488270 PKCUPLKTDHVQOS-JOCHJYFZSA-N 487.641 4.243 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2)c1 4054971 HBMYBJSAULJZLZ-UPVQGACJSA-N 455.986 4.433 0 1 JIAF CCN(c1nc(C)nc(N(CCOC)CCOC)n1)c1ccc(C(C)C)cc1Br 13794529 SNRBLAAYRUQMRB-UHFFFAOYSA-N 466.424 4.323 0 1 JIAF CC(C)c1nc2c3c(nn2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCC3 13889377 SKLNPNFWCHKDPL-MCBHFWOFSA-N 467.541 4.137 0 1 JIAF CCCCOCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(C)c2)C1=O 26771563 PQCSDZNPLXXHRQ-SHQCIBLASA-N 459.590 4.368 0 1 JIAF biogenic CCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1 28885360 XFSBKAIGEYIFPG-UHFFFAOYSA-N 455.522 4.185 0 1 JIAF Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](N)C(C)C)c(C)c34)ccc2[nH]1 29134385 VZHIANMMOJDSFV-SPLOXXLWSA-N 469.517 4.053 0 1 JIAF COc1cc(C)cc2c1[C@@H](C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(C)cc1CC2 29546137 IXEHOZJOSFIOCD-MUUNZHRXSA-N 471.601 4.052 0 1 JIAF CCc1nc(N)nc(N(CC)CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349163 BUOKJXPCJYOVBR-UHFFFAOYSA-N 453.612 4.150 0 1 JIAF CCCCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1 40836204 CHTXLSMNXXPBKV-SFHVURJKSA-N 475.438 4.107 0 1 JIAF N[C@](CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)COP(=O)(O)O 49070645 ARGUPDFFGZRWBD-QHCPKHFHSA-N 477.494 4.376 0 1 JIAF COc1cc([C@@H]2c3c(nc(N)[nH]c3=O)N=C(c3ccccc3)[C@H]2c2ccccc2)cc(OC)c1OC 66076899 LQTQXIVSZFZGKK-VXKWHMMOSA-N 482.540 4.428 0 1 JIAF C[C@@H](NC(=O)C1(NC(=O)c2cccnc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F 72111271 STGQBKUWPRZLAI-OAHLLOKOSA-N 477.927 4.353 0 1 JIAF Cc1ccc([C@H](O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c(C)c1 72111287 IYRYUTRSQCCRII-DEOSSOPVSA-N 488.993 4.012 0 1 JIAF C[C@H]1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1 73161634 ITDCGUHNFYEGAU-CYBMUJFWSA-N 471.579 4.154 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)/C=C/c2ccccc2OCC)C1 82198446 KYGPMVPVAXFNED-TWKGTMJUSA-N 468.569 4.340 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82199358 AQFFDGJLFVKXFW-DNQXCXABSA-N 491.588 4.245 0 1 JIAF CCCOc1c2c(cc3c1C(=C1CCC(=O)CC1)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 85595033 MOHARIWRQIWPAO-QFIPXVFZSA-N 456.535 4.286 0 1 JIAF biogenic,in-vitro CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2 95680944 WNEJRGGGAXAKRF-WYEJZRMESA-N 485.600 4.180 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CCCC2)O3)cc1 95699411 HUDOXNPGJVTKHC-LZCXECNNSA-N 465.638 4.399 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873436 WHMKUWVXPXONRZ-KCHLEUMXSA-N 476.642 4.108 0 1 JIAF COC(=O)[C@@H]1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC[C@H]1c1cc(OC)c(O)c(OC)c1 95909831 SIGBUVLRAYETSQ-SIBVEZHUSA-N 492.524 4.322 0 1 JIAF biogenic,in-vitro CN(C)C(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170108 XOENIUJSRSAUGD-UHFFFAOYSA-N 477.923 4.415 0 1 JIAF Cc1nnc(N2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1 100286647 AVNUEWMWXGGACZ-PMACEKPBSA-N 459.483 4.388 0 1 JIAF NC(=O)CN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(N)=O)n1 114593167 DOCPGXWRTRBJKR-UHFFFAOYSA-N 456.477 4.402 0 1 JIAF COc1ncccc1CN1CC[C@@H](C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1 139047973 LZHHPZAUVGQCSX-OAQYLSRUSA-N 488.028 4.412 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CC1(O)CCCCC1)CC2 144336636 HMHSXTADJUPBLQ-UHFFFAOYSA-N 455.526 4.098 0 1 JIAF N#Cc1nc(C(=O)NC[C@H](C(=O)O)c2ccccc2)c(O)c2ccc(Oc3ccccc3)cc12 146702075 LEMDOGKUYBBUNK-NRFANRHFSA-N 453.454 4.203 0 1 JIAF O=C(Nc1nc2ccc(F)cc2s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168530639 DSJJURFOQPJODE-GMQQQROESA-N 482.625 4.195 0 1 JIAF O=C(C[C@@H]1C/C=C\CCC(=O)N[C@H](c2ccc(Cl)cn2)COC1=O)NCc1ccc(Cl)cc1 169294560 FYOPZVCSTLIOCA-LFSWRNPKSA-N 490.387 4.152 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N(C)C)cc2)o1 169696049 QMRUQNAGEQMQEW-BJKOFHAPSA-N 472.541 4.455 0 1 JIAF CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1 201057355 QWXKBTBMVIBWPV-UHFFFAOYSA-N 477.515 4.024 0 1 JIAF CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21 204659360 VEGAAHPOHDZSNL-SXWKCWPCSA-N 452.426 4.002 0 1 JIAF C[C@@]1(c2cc(NC(=O)N3CCC(C(F)F)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 223530114 VXTHXAFTWHFRJL-KSSFIOAISA-N 452.399 4.216 0 1 JIAF COCO[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@@H](C)CCC(=O)OC)[C@@]13C)[C@H](O)C[C@@H]1CC(=O)CC[C@]21C 299858305 GHGUMJGTJKMFJB-ZSVMDHGQSA-N 464.643 4.374 0 1 JIAF CN(CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)c1ccccc1 299874645 BSHUDXWDVQBYFA-FTJBHMTQSA-N 489.616 4.155 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299876276 FJFKPXQZWQUDLH-VDKIKQQVSA-N 481.955 4.487 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cc(F)c(F)c(F)c2[nH]1)c1ccc2c(c1)OCCO2 586950279 SZKFSHXCVVWPCM-UHFFFAOYSA-N 461.421 4.219 0 1 JIAF Nc1ccc(-c2ccc3nc(CCN4C(=O)COc5cc(Br)ccc54)[nH]c3c2)cc1N 587001730 GJYVEXRXHHYDHA-UHFFFAOYSA-N 478.350 4.125 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)[nH]c2c1 587201391 LSCBFYIZGLFWSQ-UHFFFAOYSA-N 452.621 4.222 0 1 JIAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333235 MTDVUAXVJPBOHH-HWHXTQLESA-N 491.487 4.055 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1 587536778 WJNHLZNMUCZFEG-KAYWLYCHSA-N 458.466 4.403 0 1 JIAF C[C@H](Cn1cc(Br)cn1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653880 NIYVRCSDRSJRCQ-GFCCVEGCSA-N 473.277 4.277 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)c(=O)c3ccccc23)c(O)c1 587667703 QKXIFWNDFDUVHG-LJQANCHMSA-N 496.567 4.309 0 1 JIAF COC(=O)c1cc(Br)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)[nH]1 587683130 VKTGORFFBDQHSZ-RBHXEPJQSA-N 460.141 4.263 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1O 587728602 SWZAOWLRPZDUPP-PVBMHHQDSA-N 495.295 4.301 0 1 JIAF COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCC(=O)O 587792937 MDJRAYOVOXSCFA-GTJPDFRWSA-N 452.320 4.248 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1c(Br)cccc1I)NCC2 962930863 ZJCXQJGSQSVPQP-IBGZPJMESA-N 499.190 4.165 0 1 JIAF Clc1cc(Cl)c2c(c1)[C@](CSc1nnnn1-c1ccccc1)(c1ccc[nH]1)NCC2 963118447 FXBIXZCKYCYWOK-OAQYLSRUSA-N 457.390 4.479 0 1 JIAF CC(C)(C)c1ccc([C@]2(C[C@H](NCc3ccco3)C(=O)O)NCCc3c(C(=O)O)cccc32)cc1 963135093 WRHOBMRHIABHMT-CUBQBAPOSA-N 476.573 4.298 0 1 JIAF C[C@]1(c2ccc3ccccc3c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963704784 OGIVQLNQOTWCKP-VWYPKUQYSA-N 480.564 4.217 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@H](Cc1cc[n+](Cc3ccccc3Cl)cc1C(C)=O)C2 1772590768 SQPBPOPGUFYZGO-HXUWFJFHSA-N 450.942 4.493 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4cc(F)c(Cl)cc4F)O2)C3=O)cn1 1772615407 YWSYLVZLHVGVIF-JQOQJDEVSA-N 488.922 4.039 0 1 JIAF CC1=C[C@H](CNC(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356301177 WYKALLVNGSXHLU-JIMJEQGWSA-N 474.649 4.405 0 1 JIAF C[C@H](CCC(O)(Cl)Cl)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356322085 USXNWTLURUZXKT-XYDHHUAKSA-N 463.486 4.488 0 1 JIAF CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 760245 SEJJKXGDDVLGPC-RUZDIDTESA-N 499.615 4.090 0 1 JIAF COc1ccccc1N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)[C@H]1c1ccccc1 1861062 PIGOPBRMNBVLTN-WALVNQSHSA-N 495.553 4.222 0 1 JIAF O=C(CCc1ccccc1)c1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1 13529209 CRSRSQNHOYZNPH-AREMUKBSSA-N 462.565 4.203 0 1 JIAF NC(=O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 13730424 LIHDQXVQZPHSJO-GOSISDBHSA-N 452.020 4.088 0 1 JIAF O=C(N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1)c1csc(-c2cccnc2)n1 13859879 JSPIFTWKMOPKHZ-NRFANRHFSA-N 476.602 4.071 0 1 JIAF CC(C)([C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1)S(=O)(=O)c1ccccc1 27755242 RITCCFCLZYDHBX-RXQGWBKSSA-N 459.564 4.175 0 1 JIAF COC(=O)[C@@H]1Cc2ccc(OC)c(OC)c2[C@H]([C@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)N1C 28879975 RNHUHQBJGSYILJ-DPLHUUCSSA-N 496.604 4.136 0 1 JIAF CC1(N)CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 28903121 XBSPHUIHEWDMHZ-UHFFFAOYSA-N 484.583 4.323 0 1 JIAF NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 28903177 MUDNFYFQYCKQEI-UHFFFAOYSA-N 463.973 4.023 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21 40422414 QADRXFUXEFLZSQ-UHFFFAOYSA-N 460.599 4.236 0 1 JIAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3F)c3ccccc23)no1 70461161 ZFGKEGUIBNPNLD-UHFFFAOYSA-N 461.902 4.191 0 1 JIAF O[C@@H](CNCCNCc1ccncc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180613 BIJOXPXLXJVMMT-KRWDZBQOSA-N 458.406 4.080 0 1 JIAF C[C@H](C(=O)NC[C@@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 73221810 JEFLZBMOFTXIKK-AVRDEDQJSA-N 466.578 4.423 0 1 JIAF CCCC[C@H](CC)CNc1nc(N2CCN(c3ncccn3)CC2)nc2cc(OC)c(OC)cc12 82127434 QJQJPRYSKZHSGT-IBGZPJMESA-N 479.629 4.392 0 1 JIAF Cc1cccc(OCc2cc(=O)n3c(c2-c2ccc4c(c2)OCO4)SC[C@H]3C(=O)O)c1C 84708944 LVTHBYFKKUQMDL-KRWDZBQOSA-N 451.500 4.171 0 1 JIAF O=C1c2ccccc2-c2cccc(NC(=O)[C@H]3CC[C@H](N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)CC3)c21 101472747 KRWMJLXFLLTBFR-XSCVEHQDSA-N 468.553 4.426 0 1 JIAF CCc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1 103252127 DFVXRWSFKFUTBL-UWHHFBIGSA-N 462.619 4.166 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)[C@@H]1CC[C@H](C2)N1 113225672 JSKSHENVZVESEE-WBVHZDCISA-N 451.452 4.154 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ncc(Cl)cc5Cl)cc4=O)cc31)CCNCC2 115008823 AQJPFWARZUCVQI-UHFFFAOYSA-N 469.372 4.298 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCF)C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 136109154 BNEYLUYLEILILO-HQVUIPKPSA-N 460.549 4.016 0 1 JIAF O=C(Nc1ccc(CNc2nc(N3CCOCC3)nc3ccccc23)cc1)c1ccc(F)cc1 141982596 FQOQLAIXMQYXSD-UHFFFAOYSA-N 457.509 4.470 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@](C)(O)c1ccccc1)CC2 144047574 QSZBJJGDEMNNIV-MUUNZHRXSA-N 477.532 4.311 0 1 JIAF O=S(=O)(CC(F)(F)F)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148291929 HMVNBKCGTGVDLP-INIZCTEOSA-N 466.481 4.143 0 1 JIAF Cc1ccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cc1 169343639 GHAACXXRHNSMRT-CRICUBBOSA-N 481.572 4.323 0 1 JIAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3cccnc3OCCCO)cc2)cs1 169696674 LEFRMCCOAKONPL-XZOQPEGZSA-N 492.597 4.378 0 1 JIAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3cccc(Cl)c3)n2)CN1 169707044 AKWKPTWLRXVKKC-CYBMUJFWSA-N 464.831 4.166 0 1 JIAF O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cncc(F)c2)O3)s1 169710651 FRDYIZWAPCQOKE-LJQANCHMSA-N 452.467 4.454 0 1 JIAF CC(C)(C)OC(=O)N1CCC(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)CC1 203005352 QWRZMZIBYFYTET-UHFFFAOYSA-N 478.395 4.395 0 1 JIAF CC(C)(C)OC(=O)CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1 210721908 PBYYBPMNJCTJCY-UHFFFAOYSA-N 479.002 4.234 0 1 JIAF Cc1cc(CN(C)[C@@H](c2ccc(Cl)cc2)[C@@H](C)C(=O)O)ccc1OCCN1C(=O)CCC1=O 220752383 QAYGSYUPTPNMJG-MZNJEOGPSA-N 472.969 4.070 0 1 JIAF C/C=C(/C)C(=O)O[C@H](C=C(C)C)C[C@H](C)[C@@H]1[C@@H](OC(C)=O)C=C(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O 238757918 HIOQBMNUCHNSHW-DZSDJKCESA-N 478.582 4.228 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CCC(F)(F)F)ncc3Cl)C2)cc1 261188656 YGWDGZQRRFYOAD-KBXCAEBGSA-N 485.938 4.373 0 1 JIAF CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc(Br)cc2)NC(=S)N1 299858806 GZAVJNJCNGHXBR-INIZCTEOSA-N 459.394 4.490 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2ccccc2OCc2ccccc2)C1 299878561 JHARIJOHRBYFMO-MZKUHISZSA-N 496.648 4.189 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586956529 NADAJSFKGYZQSQ-UHFFFAOYSA-N 489.532 4.315 0 1 JIAF Clc1ccc(-c2nnc(SCc3nc4ccc(-n5cnnn5)cc4[nH]3)n2Cc2ccco2)cc1 586965535 LCFWFRLHNSWKFL-UHFFFAOYSA-N 489.952 4.384 0 1 JIAF N[C@H](Cc1cccc(Br)c1)c1nc2c(Br)cnc(Br)c2[nH]1 586983552 CVEJBQCBINRRLC-SNVBAGLBSA-N 474.982 4.488 0 1 JIAF O=C(O)[C@@H]1[C@H](c2nc3ccnc(O)c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011937 VFUZFNOCVCQDLZ-IBROPGEBSA-N 477.946 4.293 0 1 JIAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c(O)nc(O)nc2[nH]1 587117087 DKQHOVOVBZNVMQ-ZETCQYMHSA-N 465.461 4.092 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cc(F)c(F)c(N)c5F)[nH]c4c3)cc2)CC1 587137107 TYKXHWHDBKAEII-UHFFFAOYSA-N 494.521 4.229 0 1 JIAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 587204362 XCYJJWHEDHQSGF-GFCCVEGCSA-N 454.227 4.046 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334664 PIVPZRSAZQNESP-RDGATRHJSA-N 452.409 4.057 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587495982 GJSRVPUKZPXHCE-HSZRJFAPSA-N 457.320 4.321 0 1 JIAF CCn1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(=O)c2ccc(C)nc21 587658008 HTBYBGQKZVTGAY-UHFFFAOYSA-N 472.451 4.068 0 1 JIAF CCc1c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)[nH]c2ccc(C)cc12 618018339 XWDHSJKGPBWDLH-LJAQVGFWSA-N 489.616 4.172 0 1 JIAF CN(C)CCOc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1Br 962971100 GVLNOJHKNWBQST-DNVCBOLYSA-N 489.744 4.009 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2cccc(F)c2)([C@H]2CC[C@@H](C(=O)O)C2)N1 962976702 NXZBGHQSMXIWCU-CYMZGLDUSA-N 453.844 4.101 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ncc(C)cn1 962988565 OYXGDNFRGNLABI-DEOSSOPVSA-N 465.937 4.203 0 1 JIAF CC(=O)c1cccc([C@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)n1 963068727 QJEIZQUHSJBKNS-NOMHHCBYSA-N 493.560 4.026 0 1 JIAF CC(=O)Oc1ccc([C@]2(c3ccc(Cl)nc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963228197 NQGWWTOLPIIFCD-JYFHCDHNSA-N 473.916 4.099 0 1 JIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)Cn1cnc2sc3c(c2c1=O)CCCCC3 963613577 UZGQZRYAFYFVPY-SGANQWHYSA-N 453.608 4.194 0 1 JIAF CN(C)C(=O)[C@@H]1CCCN1C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772645767 JFQOAPBCYJYVRC-IBGZPJMESA-N 458.440 4.134 0 1 JIAF CCCCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(OCCN2CCCCC2)cc1 1911581505 DQIKNWULZWEWKQ-DEOSSOPVSA-N 466.578 4.295 0 1 JIAF CC(C)[C@]1(O)C[C@]2(O[C@@H]3C[C@H]4[C@@H]5C(=O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)O[C@]1(C)O 2356600064 XQZFXRHLMVBGSW-ZNDFOWRFSA-N 490.681 4.042 0 1 JIAF CCCC[C@@H]1C(=O)N[C@@]23C[C@@]45C(=C(CC)CCC[C@H](OC)C(=O)[C@@]4(C)[C@@H]12)Oc1c(O)ccc(c15)C3=O 2356798873 SYARXBGGPNGJBS-CDOVIRIASA-N 493.600 4.352 0 1 JIAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1 13118600 HQGKRIBASAVMED-AMGIVPHBSA-N 469.541 4.302 0 3 JIAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3S(=O)(=O)c3cccs3)on2)c(C)c1 61907659 GRIPGVFPHNGLCL-GOSISDBHSA-N 461.565 4.221 0 3 JIAF CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](N)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 253918580 WEEZXTYSZCCMIM-QBROEMLDSA-N 463.574 4.073 0 3 JIAF CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N3CCCCC3)ccc1O2 788096 TVWGTTKXNFYTGA-SANMLTNESA-N 493.623 4.489 0 1 JIAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 790544 QUNASVTWYXEQFK-VANUSSGQSA-N 470.654 4.411 0 1 JIAF Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCc2ccccc2)C(=O)O)cc1 3964602 WTDVMSFXXBREEA-DEOSSOPVSA-N 488.650 4.014 0 1 JIAF CNC(=O)CN1CCC(C(C)(C)O)=C(c2c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc2O)C1 13455750 BRBLCPVLTMTIQM-SFHVURJKSA-N 484.612 4.340 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1 13526275 SJUYCGYJRSRZHG-JLHYYAGUSA-N 461.528 4.446 0 1 JIAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2oc(Cn3oc(=O)[nH]c3=O)cc2c1 13558160 MVDFOBSFMJVWFB-UHFFFAOYSA-N 487.390 4.485 0 1 JIAF COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NCCN2CCc3cc(F)ccc32)c1 14971489 LOORXGKOZGTVMS-VWLOTQADSA-N 481.612 4.472 0 1 JIAF COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCC(C)CC4)CC(=O)N23)c1 26771989 UIJRIVDBSAZYHG-GXGOAYQSSA-N 487.600 4.449 0 1 JIAF biogenic COc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1 27651441 YMNMPQRISIFNCA-UHFFFAOYSA-N 458.653 4.159 0 1 JIAF COc1ccccc1CC(=O)Nc1c(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2oc1=O 29125864 JTIXLRWJTQVAFL-UHFFFAOYSA-N 479.510 4.059 0 1 JIAF C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3N)cc2N)cc1 33756288 BYUXMFHEOBGXJP-UHFFFAOYSA-P 491.599 4.393 0 1 JIAF COc1ccc2[nH]cc(CCCN(C3CCC3)[C@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1 40413644 WNAOOYIEDUVWJW-GOSISDBHSA-N 451.542 4.205 0 1 JIAF in-vitro CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3cc(NC(=O)c4ccccc4C)ccc3c2)CC1 40754013 LGFZGHXHUBICGF-UHFFFAOYSA-N 495.601 4.300 0 1 JIAF Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C 58563777 MHODSJGTIAUSAM-UHFFFAOYSA-N 451.442 4.490 0 1 JIAF CCOC(=O)CN[P@](=O)(Oc1ccccc1)c1ccc(-c2nc(N)sc2CC(C)C)o1 66112031 GWXMSJGBUPEPEV-SSEXGKCCSA-N 463.496 4.234 0 1 JIAF O=C(NOCc1ccc(Br)cc1)c1cc(Br)c(Br)[nH]1 71341901 SDMLZYQSNWJXRE-UHFFFAOYSA-N 452.928 4.164 0 1 JIAF CCOc1ccc(Oc2c(S(C)(=O)=O)cnn(Cc3cccc4ccccc34)c2=O)cc1 73390515 FHKKBMRSYQABSU-UHFFFAOYSA-N 450.516 4.039 0 1 JIAF CC[C@@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144456 KRUMRUVGHVRWRZ-IXDOHACOSA-N 456.587 4.498 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1cccnc1 95557488 XXEPMKVOWBWDQM-NRFANRHFSA-N 455.436 4.036 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccccc5F)C[C@@H]3N4)cc2)c1 100106648 LGSBJUVCXMJBCA-LNWKWYTESA-N 458.537 4.166 0 1 JIAF CC(=O)N1CCC(C(=O)N(C)c2cc(C(=O)N[C@H](C)c3cnccn3)cc(-c3ccc(C)cc3)c2)CC1 144211259 OHCLNHIEMZEGBQ-HXUWFJFHSA-N 499.615 4.164 0 1 JIAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(N)=O 169695210 QNSMSNWWXJQFGK-XZOQPEGZSA-N 490.581 4.168 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)C)cc2)o1 169696046 QMRUQNAGEQMQEW-RPWUZVMVSA-N 472.541 4.455 0 1 JIAF Nc1cc(Cl)ccc1NC(=O)Nc1cccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2)c1 584904781 HGNQXSWLGVYPCQ-UHFFFAOYSA-N 461.883 4.032 0 1 JIAF in-vitro O=S(=O)(c1ccc(Cl)c(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c1)N1CCC1 586956084 SWGUUMJTGZTJPI-UHFFFAOYSA-N 462.703 4.318 0 1 JIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)ccc1Cl 586964228 ZKXJVUXVIHPNMG-UHFFFAOYSA-N 466.954 4.232 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1 587016820 CSJBQUXERDLYFG-UHFFFAOYSA-N 454.577 4.319 0 1 JIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587106429 BNGHKCFCEBCFAA-ZDUSSCGKSA-N 475.395 4.429 0 1 JIAF Oc1c(Br)ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c12 587119463 WLMBQDKVVKDKEM-UHFFFAOYSA-N 454.044 4.252 0 1 JIAF COC(=O)[C@H](Oc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC)c1ccccc1 587439650 MCKOCQMXCCBZKG-JSRBVGTNSA-N 460.482 4.486 0 1 JIAF CCCc1c(O)ccc2c1OC1(CC2=O)[C@H]2CC(C(=O)O)C[C@H]1CN(C(=O)OC(C)(C)C)C2 587483864 FAXDQVKMLIOSJW-AIDJLPERSA-N 459.539 4.026 0 1 JIAF Cc1c(Br)cnn1CCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654685 YIEYXIUXYYJSDH-UHFFFAOYSA-N 473.277 4.340 0 1 JIAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OCc1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12 587799152 ANVIUHSMPGLXJJ-KEWRUAFUSA-N 490.369 4.260 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)c1cccc(O)c1C(=O)c1c(O)cccc12 587833674 OWECQPWVYWDCGY-LLVKDONJSA-N 454.295 4.370 0 1 JIAF COCCN1C[C@@H]2CC(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)C[C@H](C2)C1 653668920 IXEVUIXPSMLDHZ-GJZGRUSLSA-N 459.541 4.062 0 1 JIAF c1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3nc4ccccc4s3)CC2)cc1 653811121 PLCYGHZPWDVHPD-JOCHJYFZSA-N 473.631 4.304 0 1 JIAF COc1cc(CCc2cc(Nc3ncnc4cc(N5CC[C@@H](N(C)C)C5)ccc34)n[nH]2)cc(OC)c1 653846325 WUVQIQJXCQHNME-OAQYLSRUSA-N 487.608 4.039 0 1 JIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](CSc2nc(O)cc(C(F)(F)F)n2)(c2ccc(F)cc2)N1 962916445 DUBGYHBFIGANLZ-BTYIYWSLSA-N 497.445 4.114 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(c1ncc(-c3cccnc3)o1)N(C(=O)c1ccccc1N)CC2 963136921 FSDCBAOXRLHBJF-MHZLTWQESA-N 470.529 4.298 0 1 JIAF O=C1c2ccccc2[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2cccc(Br)c21 963222512 GNFHTQYWQDTLLE-NVQXNPDNSA-N 485.337 4.433 0 1 JIAF Cc1cccc2c1[C@@](c1ccc(F)cc1)(c1nc[nH]n1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903754 FZTYDBTYHUYHAR-CLOONOSVSA-N 466.513 4.181 0 1 JIAF Cc1c(C(=O)N2C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)cnn1-c1nc(O)c2sccc2n1 1857533850 PZPLISOQINUWDT-AOOOYVTPSA-N 479.406 4.094 0 1 JIAF Cc1cc(=NCCN2CCN(C)CC2)[nH]c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12 1857747569 AGCIIRILODTNNC-UHFFFAOYSA-N 472.420 4.184 0 1 JIAF COc1cc(N[C@@H](C)CCCNC(=O)c2c(C)n(O)c3cc(C)c(C)cc3[n+]2=O)c2ncccc2c1 1857770985 MBMMJQOIBYGQJK-SFHVURJKSA-O 490.584 4.286 0 1 JIAF CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](OC(C)(C)[C@@H]2C=C3[C@H](C)CCC[C@]3(C)CC2)[C@@H]1OC(C)=O 2356331831 RWCFHQDIIQBNEE-MMEOJMIPSA-N 480.598 4.096 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)C(=O)[C@H]([C@@H]3CC[C@H]([C@H](CO)[C@H](O)CCC(C)C)[C@]3(C)CCO)CC=C2C1 2356420344 WSDYWEHZEYUGGL-ZOZSKTBLSA-N 492.697 4.444 0 1 JIAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc(C(F)F)cc3)=NO2)cc1 13489896 NKIURENEHZGUSR-FQEVSTJZSA-N 471.485 4.070 0 1 JIAF CCOC(=O)CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21 13732599 UCQCEIZNVJVIKL-DEOSSOPVSA-N 490.947 4.235 0 1 JIAF CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccnc3)c(NC(N)=O)s2)cc1 35998412 BKJYSELXLJGLNW-UHFFFAOYSA-N 453.568 4.274 0 1 JIAF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(Cl)cc3)C2)c(OC)c1 40876024 PUJRFYBKSSVJNM-QFIPXVFZSA-N 471.966 4.360 0 1 JIAF COc1ccc([C@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=C3S[C@H](C)C(=O)N32)cc1OC 49113281 MHNGKGYICJWOTJ-GBSMKCJWSA-N 450.560 4.268 0 1 JIAF CCCC1(CCC)CC(=O)[C@H]([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)C(=O)O1 61959289 KUDVLELOEJOLHR-DHIUTWEWSA-N 487.622 4.186 0 1 JIAF COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C2CCCC2)cc1 66252395 DBHYMGUPNXEPMY-UHFFFAOYSA-N 471.604 4.051 0 1 JIAF Cc1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCCN2CCCC2=O)o1 82179616 LZPPABRBPQKYCH-UHFFFAOYSA-N 462.529 4.201 0 1 JIAF CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(/C=C5/C(=O)Nc6ccccc65)ccc34)cn2)CC1 96273694 FQWPBCFJZAKNEQ-CBVNATGFSA-N 462.557 4.373 0 1 JIAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3ccccn3)cc2o1 103249970 CAFKZKFRCCJOGZ-UHFFFAOYSA-N 452.522 4.399 0 1 JIAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccc2[nH]c(CO)nc2c1 143407685 LLNPUHAHLVIBKP-UHFFFAOYSA-N 459.437 4.191 0 1 JIAF CN(C)c1nc2c(c(Nc3ccc4c(c3)OCCO4)n1)CCN(c1ncccc1C(F)(F)F)CC2 144934303 XTRMKOJXEPAWFQ-UHFFFAOYSA-N 486.498 4.076 0 1 JIAF Cc1cc(CN2CC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@H]1CCN(C)C1 195099394 XZXBMHKXPUBQEP-UXHICEINSA-N 462.421 4.389 0 1 JIAF O=c1c2c(F)cccc2nc(CNc2ncnc3[nH]ccc23)n1-c1cccc(OCC(F)(F)F)c1 218648386 ZFAZRLXBWYALAV-UHFFFAOYSA-N 484.413 4.349 0 1 JIAF Cc1cc(C2CCC2)c(-c2nc(OCCO)n[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 220784702 YUTVIRHFAOQMFV-UHFFFAOYSA-N 485.588 4.310 0 1 JIAF O=C(Nc1ccc(C(=O)NC2CC2)cc1)c1cccc(CN2C(=O)OC[C@H]2Cc2ccccc2)c1 223420330 QUSSDNYXUHZONQ-RUZDIDTESA-N 469.541 4.395 0 1 JIAF Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccnnc2)n1 299865083 NCOTZGCHOMGODF-UHFFFAOYSA-N 472.574 4.482 0 1 JIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 299882860 QKSBCTKGVGIDPS-QQLPCDPVSA-N 455.551 4.418 0 1 JIAF CC(C)(C)OC(=O)N1CCC(O[C@@H]2CCC[C@@H](Oc3ccc(S(C)(=O)=O)cc3)C2)CC1 473098064 FFVWUYMHYGHHJI-WOJBJXKFSA-N 453.601 4.196 0 1 JIAF CCOC(=O)c1c[nH]c2ccc(OC)cc2c1=Nc1ccc(NCCCN2CCN(CC)CC2)cc1 473148710 HGWWKPGGTAUREA-UHFFFAOYSA-N 491.636 4.025 0 1 JIAF O=C(O)COc1ccccc1C(=O)Nc1c(OCc2ccc(Cl)cc2)cccc1C(=O)O 584905453 UUTYKXCXDYRGKN-UHFFFAOYSA-N 455.850 4.333 0 1 JIAF in-vitro CS(=O)(=O)Nc1ccccc1Cc1nc2cc(Br)c(Br)cc2[nH]1 586950575 ZBMVVQKFTGOPPG-UHFFFAOYSA-N 459.163 4.050 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 586952941 ODZIGWXIPZGLOG-SFHVURJKSA-N 498.527 4.434 0 1 JIAF CCOC(=O)[C@@H]1Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@@H](C(=O)C(F)(F)F)C1 586987188 UJUNZCZEEQHWQH-ABAIWWIYSA-N 469.415 4.492 0 1 JIAF CC(C)(C)OC(=O)NCc1nc(-c2nc3c(I)cnc(Cl)c3[nH]2)cs1 587014650 WAVCHJHNVWHGNI-UHFFFAOYSA-N 491.742 4.364 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc(F)cc1 587169655 GCWWHKMZNMEWLZ-KRWDZBQOSA-N 450.417 4.184 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(Cl)ccnc4[nH]2)cn3C2CC2)C1 587173427 VEJRAVDXRVHMCA-ZDUSSCGKSA-N 466.948 4.385 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21 587409194 HEACMYLPMFLWFV-QHCPKHFHSA-N 454.935 4.278 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H](C(=O)OCC)CN(C(=O)OC(C)(C)C)CC1(F)F 587468574 YGBZGOFBIDHGAT-QMHKHESXSA-N 483.508 4.114 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Br)cnc2c1OCCO2 587538685 BGAQFBZSTRPXPY-VQIMIIECSA-N 456.248 4.024 0 1 JIAF O=C(CN1CCC([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1)OCc1ccccc1 587582925 PFMBZQQVBMEYJX-NAKRPHOHSA-N 473.525 4.178 0 1 JIAF C[C@@]1(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606937 JQFHLYVHGNOKIB-RXVVDRJESA-N 480.325 4.223 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587700815 MJPQOUPSEQREBD-BIBXISHDSA-N 454.723 4.417 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587762259 RUAVMIFVARWHBU-UMLSUDCWSA-N 485.394 4.138 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)NC(C)(C)C)cc2)N1 587837902 AHYFRNWXTKALLA-BLVKFPJESA-N 455.393 4.289 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nn(CC)c(=O)c2ccccc12 587867018 UKJYBYXABKCMNF-UHFFFAOYSA-N 456.424 4.386 0 1 JIAF COc1ccccc1[C@]1(C[C@H]2CC[C@@H](C(=O)O)C2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975166 XUEIMFVPRQAUCF-CGHHYJAUSA-N 479.907 4.360 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3ncnn3c2)N1C(=O)c1ccc(Cl)cc1 963005307 ALAOUNBZHBEYSW-REWPJTCUSA-N 471.904 4.105 0 1 JIAF COc1ccc(-n2nc(C)c([C@@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)c2C)cc1 963137807 GOACFZAXZAZYGP-UYAOXDASSA-N 484.578 4.290 0 1 JIAF COc1ccc(C2=C(C)Oc3cc(O)ccc3[C@@]23N[C@H](C(=O)O)Cc2ccc(O)c(C)c23)cc1OC 963522686 GDYKMWUQMLARDM-MMTVBGGISA-N 489.524 4.090 0 1 JIAF CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCC(Cc3ccccc3)CC2)cc1 2356286438 VJOYVVTUMWWXMU-LSMIHOHGSA-N 474.693 4.148 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356402566 KXKGHTHYZAZOPZ-UZENWBDLSA-N 454.607 4.142 0 1 JIAF CC(=O)O[C@H]1[C@H](OC(C)=O)c2c(cc3occc3c2C)[C@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@@]12O 2356487721 JEQXSBQFTLPLPR-ZZMIMLCOSA-N 472.534 4.031 0 1 JIAF CC=C1[C@H]2C=C(C)C[C@@]1(N[C@@H]1OCC3=C4CC(C)(C)C[C@@H]4[C@H](C)[C@@H](O)C[C@]31O)c1ccc(O)nc1C2 2356722889 SJYVGYLWIJIYHJ-JCELSWCOSA-N 492.660 4.262 0 1 JIAF COc1cc(O)c([C@@H](CC(=O)N2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1 13661337 WULBKNFQGQKGNY-QFIPXVFZSA-N 490.556 4.009 0 3 JIAF COc1ccc2c(c1)OC[C@H]1[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1 61931362 XUYHVELFWBTJLR-GOJGNYKUSA-N 486.543 4.311 0 3 JIAF COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 2487300 COOUICDOULJCIB-PXDATVDWSA-N 495.664 4.456 0 1 JIAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4045150 VRTTYLGRANZVDA-KNXRVEKPSA-N 461.965 4.160 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCN(CC)CC 4212579 YUWPARLGPAOXEX-FGZHOGPDSA-N 463.619 4.184 0 1 JIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@H](C)C(=O)NCCc3ccc(OC)c(OC)c3)c21 8605261 RNMCTFSRHCNKQK-LJQANCHMSA-N 488.588 4.130 0 1 JIAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccccc3)CC(=O)N12 16032495 HRFWDBNLHBTJOZ-IRPSRAIASA-N 479.580 4.494 0 1 JIAF biogenic COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4cc(C(F)(F)F)ccn4)n3)cc2)cc1 26376647 FYRWSSHJWBHTPP-UHFFFAOYSA-N 489.479 4.345 0 1 JIAF COc1cc(C2=NN(C(=O)COc3ccc4ccccc4c3)[C@@H]3CCC[C@H]23)c(C)cc1OCC(=O)O 35003035 UQXDCNULPIABNZ-JTHBVZDNSA-N 488.540 4.414 0 1 JIAF CN(C)CCCNC(=O)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1 45317718 LWYOVSWPKRKGAX-UHFFFAOYSA-N 455.566 4.180 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4ccnc5ccccc45)CC3)c2c1 45339073 ZRRUVGLPNKSCPO-NTMKBESRSA-N 482.584 4.119 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C[C@H]3Cn4c(nc5ccccc54)[C@@H]3N2Cc2ccccc2)cc1 59796550 HOCVPBZRBCNOGJ-ZDJNHPEVSA-N 466.585 4.349 0 1 JIAF Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1 72182763 NIUZIUNNOKTQGY-UHFFFAOYSA-N 491.555 4.218 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)NCCCN3CCCC3)co2)cc1 82070616 SIPFCBGEROJLPW-FQEVSTJZSA-N 470.614 4.021 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081527 LTUWYOGPRBURDI-INIZCTEOSA-N 450.004 4.199 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95679569 WXPTUECRQXNGRW-OSWQYVSFSA-N 471.642 4.031 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@H](CO)N3C)c1 95878414 MSRQULGZKKXSSB-YGPDHOBYSA-N 487.575 4.209 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@H]21 95888033 DUCVRELIWTZJHA-PWWKTKHKSA-N 497.636 4.035 0 1 JIAF CCCCOc1cc2c([nH]c(=O)c(=O)n2Cc2ccc(-c3cccc(CN4CCCC4)c3)cc2)c(N)n1 96932448 ZOLJQVCZJVEMDA-UHFFFAOYSA-N 499.615 4.157 0 1 JIAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)[C@H](C)C(=O)[C@H](C)[C@@H]2c2cccc(C)c2)CC1 103217250 RFNOCRVQJNWKBM-HXABMTEBSA-N 491.632 4.235 0 1 JIAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)CC1 104186628 LEXJVXCCOPTJEO-PXJZQJOASA-N 482.628 4.199 0 1 JIAF Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)ccc3C[C@@H]2N2CC[C@@H](O)C2)c(Cl)c1 118458624 PXZHZDNVYZAURZ-JZWVFAODSA-N 459.377 4.302 0 1 JIAF O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc(C(=O)c2cn(C3COC3)c3ncncc23)c1 169707774 CYJAXCHHEURHHG-UHFFFAOYSA-N 482.327 4.117 0 1 JIAF O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3Cl)nc1)C2 213189490 SAJAZDMCTWKYAB-CYBMUJFWSA-N 470.791 4.383 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299881236 NQDJUDYZZJIYTG-LUBSMZHTSA-N 460.933 4.389 0 1 JIAF Cc1cc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc2c(C)n1 587172624 JYWPWZFLJHOVNO-INIZCTEOSA-N 460.557 4.348 0 1 JIAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587345468 POJFIRIDKGUOKV-ZVOVDXHFSA-N 485.508 4.059 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)CC2=O 587490846 RZKPMPRZRQDYCS-HHHXNRCGSA-N 490.464 4.348 0 1 JIAF Cc1c(I)cnn1C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587739219 UMBQVDRJRNQIQU-XXFAHNHDSA-N 478.147 4.147 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(COc2ccccc2C)n1 587867835 CLZRSFDMEPNDNZ-UHFFFAOYSA-N 457.412 4.202 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1c(N)oc3ccc(Br)cc3c1=O)N(C)[C@H](C)C2 962634777 LNDAXSHTIFCLJO-WYRIXSBYSA-N 459.340 4.121 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1cc(F)nc(N3CCCC3)c1)N(C(=O)c1ccccc1N)CC2 963163143 ZMZSVORZLZIDOB-VWLOTQADSA-N 476.552 4.208 0 1 JIAF CC(=O)C[C@@]1(c2cccc(NC(C)=O)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189020 VKWOLKUWKZFVFK-CTNGQTDRSA-N 468.859 4.139 0 1 JIAF CC(C)NCCC(=O)N(C)c1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)CCNC2 1857606871 UYMGCFZYBCMLHC-UHFFFAOYSA-N 494.690 4.422 0 1 JIAF O=C(COC(=O)Cc1ccccc1)NCc1cnc2scc(-c3ccc(Br)cc3)n12 1857639391 DZXHMPYBSWCNLC-UHFFFAOYSA-N 484.375 4.227 0 1 JIAF Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)CCCN)cc3)c2)n1 1857749166 YYSCNHDEBMAPLB-UHFFFAOYSA-N 479.606 4.081 0 1 JIAF COc1ccc(F)cc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1 1857762256 ZBJGREHWROGYRW-UHFFFAOYSA-N 469.498 4.441 0 1 JIAF C[C@@]12C(=O)N(Cc3ccc(F)cc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 36389041 QGRMWGRMDWLWBN-HROVAUBSSA-N 456.517 4.303 0 3 JIAF COc1ccc(C[C@@H]2C(=O)C[C@H]3CCN(S(=O)(=O)c4ccc(OC)cc4)[C@H]4CCC[C@@H]2[C@@H]43)cc1 211062898 SQKYJWLJIMQLGN-YIZUWEOQSA-N 483.630 4.331 0 3 JIAF CC1(C)C[C@@H](NCCc2ccccc2F)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 771172 YJWGPLGLCBUHDN-XMMPIXPASA-N 489.595 4.013 0 1 JIAF COc1ccccc1N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)[C@@H]1c1ccccc1 1861057 PIGOPBRMNBVLTN-CINCIDGWSA-N 495.553 4.222 0 1 JIAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4048921 IVVREXZPKNBEPW-UNMCSNQZSA-N 474.374 4.282 0 1 JIAF Cc1ccc(O[C@H]2C[C@H](n3cnc4c(=O)[nH]c(Br)nc43)O[C@@H]2Oc2ccc(C)cc2)cc1 5542599 DKZYPYLJPMBYPP-SVMVAKDDSA-N 497.349 4.271 0 1 JIAF CC(C)[C@H](NC(=O)CN(C(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(=O)C(F)(F)F 13450065 XNBGWKNOJAKBBG-QFIPXVFZSA-N 476.495 4.065 0 1 JIAF O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1OCc1ccccc1)C(=O)O 13781083 AJHJFBBIYGHUOD-BWKNWUBXSA-N 478.969 4.453 0 1 JIAF Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@@H]([C@@H](C)C(=O)NCc1cccs1)C2 25206314 RUBVYZXIMDHNHH-TZIWHRDSSA-N 456.652 4.133 0 1 JIAF biogenic COc1ccc([C@@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1 26575604 QBIMTOSUUXCDSS-DEOSSOPVSA-N 465.575 4.174 0 1 JIAF COc1c(-c2ccc3c(c2)CCN(C)C3)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 35090255 OQTCJBUBSYOLNB-UHFFFAOYSA-N 451.523 4.454 0 1 JIAF O=C1CNC(=O)N1CCCCCCN1CC[C@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@@H]2C1 36093052 VGQADOOVESUGBM-XUZZJYLKSA-N 468.548 4.387 0 1 JIAF CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)[C@@H](C)C(C)C)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@H]2C1 36446162 QCQACYPNQZJHQN-LFHOFWDCSA-N 472.622 4.258 0 1 JIAF CS(=O)(=O)N1[C@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 45256278 DITZXIXKRKPYIO-YQQQUEKLSA-N 499.600 4.005 0 1 JIAF CC(=O)N1c2ccccc2-n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c2[C@@H]1c1ccc(C)o1 72142643 APRGHWDJYHHKMY-DEOSSOPVSA-N 480.524 4.052 0 1 JIAF O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)Nc1ccccc1 73160618 RKRMESWQVWIBBI-UHFFFAOYSA-N 471.546 4.459 0 1 JIAF COc1cc2nc(NCCCCNC(=O)c3ccncc3)nc(NCc3cccs3)c2cc1OC 82118568 UYPDAHDSPJGSNF-UHFFFAOYSA-N 492.605 4.338 0 1 JIAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)C1 82126730 TZTPLAHWTLRGTJ-FQEVSTJZSA-N 477.609 4.344 0 1 JIAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144109 OBTFUQYPOZQOAC-HDICACEKSA-N 470.614 4.380 0 1 JIAF COc1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCCN2CCCC2=O)cc1 82179452 XQGRITKMAGSARJ-UHFFFAOYSA-N 488.567 4.308 0 1 JIAF O=C(NCCN1CCCC1)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1 84604949 CEKRPIFFZAROMV-CAPFRKAQSA-N 462.981 4.210 0 1 JIAF C/C=C(/C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@@]21C 86010752 WAJCGTCCWFRXDF-CTTWKCLWSA-N 478.607 4.325 0 1 JIAF in-man CN(CCc1ccccn1)c1nc(-c2ccncc2)nc2c1CN(C(=O)Nc1ccccc1)CC2 95564355 PYZJDHPVSZXKSA-UHFFFAOYSA-N 465.561 4.203 0 1 JIAF CC(C)[C@@H]1C(=O)N[C@H](c2ccc3c(c2)OCO3)C/C=C/C[C@H](C)Oc2ccccc2C(=O)N1C 95664745 AVKBHOYPOJUHQT-MREFEXQZSA-N 464.562 4.487 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C 95690474 YEIJZPFIQUPCSE-XHNVNVPESA-N 459.631 4.031 0 1 JIAF CCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868509 MFMRDYKEEQPCKL-QHCPKHFHSA-N 483.559 4.274 0 1 JIAF CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)OC)n1C 96285626 SZLCACGJHLTGIZ-UHFFFAOYSA-N 470.610 4.336 0 1 JIAF Cc1cc(C)n2nc(SCc3nnc(SCc4coc5ccccc5c4=O)s3)nc2n1 96911301 CAVHXQRFYVHKND-UHFFFAOYSA-N 468.589 4.284 0 1 JIAF CC(C)COc1nc(C(C)(C)C)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146619260 QZROMHITBYBAAQ-MRXNPFEDSA-N 479.618 4.344 0 1 JIAF O=C(Nc1ncc(Cl)s1)[C@@H](CC1CCOCC1)n1ncc2ccc(S(=O)(=O)C3CC3)cc21 149931098 VAMVPDUYFAYBLF-GOSISDBHSA-N 495.026 4.079 0 1 JIAF CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C\C=C\[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C 253666426 BETWJVSOUGHVOY-ACHSQXCOSA-N 452.591 4.489 0 1 JIAF C[C@H]1CN2CCC[C@H]2CN1C(=O)[C@H]1Cc2c(NC(=O)c3cc(Cl)cc(Cl)c3)n[nH]c2C1(C)C 261135433 LYSJZPCETNUQEI-SOVGHPHASA-N 490.435 4.114 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)cc(Cl)c2[nH]1 586945050 CEIAXJNMIWHNDH-CYBMUJFWSA-N 484.803 4.412 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587039241 DEZKSTDJIVSSRO-JTHBVZDNSA-N 480.615 4.319 0 1 JIAF Cc1ccc(CCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1N 587250978 VNIYINYVHBHUOW-UHFFFAOYSA-N 493.550 4.162 0 1 JIAF O=C(O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587338166 CROHIGDKLLMDME-HSZRJFAPSA-N 475.472 4.263 0 1 JIAF COc1cc2c3c(c1)O[C@](c1cccc(Br)c1)(c1c[nH]c(C(=O)O)c1)[C@@H](C2)C3=O 587420647 YQRLUZZEIYJJPA-KSFYIVLOSA-N 454.276 4.175 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)C(=O)NC(C)C)c(=O)c3ccccc23)c(O)c1 587662461 JLVCAVOAEBOQGV-UHFFFAOYSA-N 478.593 4.341 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(CCC(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587709222 JMQLLPFSPQOBCS-JEOXALJRSA-N 498.311 4.403 0 1 JIAF CCOC(=O)C[C@]1(CNC(=O)OCc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587758066 WWARABWCFPTBNM-IQMFZBJNSA-N 493.373 4.197 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802142 KDGPYOIBLCJCMB-YTEVENLXSA-N 461.331 4.419 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1nn(C)cc1I 587858869 ODNFHEZCQQJRFH-UHFFFAOYSA-N 491.116 4.282 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nc(-c2cn(-c3cccc(F)c3)nn2)no1 587860892 ILDLONPDQQHUDL-UHFFFAOYSA-N 499.384 4.036 0 1 JIAF CC(C)c1ccc(OCC(=O)N[C@H]2CC[C@H](NC(=O)COc3ccc(Cl)cc3)CC2)cc1 621471757 NEVVJMHPCRADLT-MEMLXQNLSA-N 458.986 4.465 0 1 JIAF COC(=O)CN[P@@](=O)(Oc1ccccc1)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 653713206 FFDJIOWKIWFEGK-PGUFJCEWSA-N 497.396 4.200 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@]1(c3ccccc3C[C@@H]1N=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636305 VZOIXPJPAFVCRX-STWLZBDKSA-N 450.491 4.070 0 1 JIAF CCNC(=O)COc1ccc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1OCC 962960273 SQPNLXNWRLAKSF-DEOSSOPVSA-N 492.538 4.360 0 1 JIAF COc1ccccc1[C@@]1(C[C@H]2CC[C@@H](C(=O)O)C2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975586 XUEIMFVPRQAUCF-XQZNLBLHSA-N 479.907 4.360 0 1 JIAF COc1ccc([C@]2(C[C@H](C)C(=O)O)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963181156 NUMCXVYGFWIHKY-VQDICGIKSA-N 471.859 4.321 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cc(N4CCOCC4)ncn3)c(F)c2)no1 1772578122 ZDZGAMPETOPQHD-UHFFFAOYSA-N 456.478 4.174 0 1 JIAF CC1(CN2CCN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)CC2)COC1 1772581671 CZBLFJZCMPZXHH-UHFFFAOYSA-N 486.494 4.235 0 1 JIAF O=C1CC[C@H]2N1CCCN2C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772618811 BKRMBLUWRKKSDZ-FQEVSTJZSA-N 456.424 4.235 0 1 JIAF O=C(Nc1ccc(F)c(Cl)c1)c1cc([C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)on1 61926283 OCCCBPMKLVEIRC-GFCCVEGCSA-N 469.947 4.349 0 3 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N 4201190 VBSBBWPNYPDRNJ-QEOWIOIWSA-N 499.611 4.183 0 1 JIAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cccc4c3CCCC4)c21 4732245 GQNUHSOERRSIDZ-UHFFFAOYSA-N 475.408 4.428 0 1 JIAF COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@@H]3CCCN(Cc4ccccc4)C3)c2C)n1 11787290 WTCXMPNRPYBJOR-JOCHJYFZSA-N 482.588 4.041 0 1 JIAF O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1 13608844 FTSARFSCILVQEK-ONEGZZNKSA-N 456.377 4.045 0 1 JIAF CCc1c(C(=O)C(N)=O)c2c(OCCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1 13758548 WDVOBWSBTAJYAL-UHFFFAOYSA-N 470.525 4.281 0 1 JIAF CCCC[C@H]1O[P@](=O)(OC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 26733054 JGMQXPSFUSTZBV-FBXCKBKFSA-N 482.857 4.417 0 1 JIAF COc1ccc(CN(Cc2cc3c(cc2Cl)OCO3)[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 27631941 GRPWIFADFKGVTR-QFIPXVFZSA-N 469.921 4.481 0 1 JIAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(Cl)cc(Cl)c1 29125683 PJZDDXYGJPHRMW-UHFFFAOYSA-N 477.841 4.299 0 1 JIAF COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCCN1CCCCC1 40412947 IQRQPBXCRBANDP-UHFFFAOYSA-N 455.509 4.262 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2ccccc2OCc2ccccc2)C1 82198538 JHARIJOHRBYFMO-BFLUCZKCSA-N 496.648 4.189 0 1 JIAF CCOc1cc(N2CCC(N)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84617334 RUZPBNYXZBYXFN-UHFFFAOYSA-N 453.612 4.421 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(F)cc5)cc4[C@@H]32)cc1 95599848 PQJWBSIFBZYFSG-ZSQFBXSQSA-N 482.577 4.064 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCC1)[C@@H](C)CO2 95686904 CQITZGJAEAORKT-RLSLOFABSA-N 488.673 4.214 0 1 JIAF CC(C)OC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95872881 JTQSYHMCCHKQKK-RLSLOFABSA-N 468.594 4.188 0 1 JIAF COC(=O)c1c(CNC(=O)c2ccccc2OC)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170241 QWGFCPGRVXBDRG-UHFFFAOYSA-N 476.916 4.369 0 1 JIAF COc1ccccc1CNC(=O)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O 96273493 XOOWFKPDYVDMFY-XHCCPWGMSA-N 458.514 4.033 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3COC(C)C)cc2)no1 169696555 OJOVGEWECDWIGO-PKTZIBPZSA-N 475.545 4.468 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 195440546 COQGXOPRUKTRJX-GXQHJZMOSA-N 498.604 4.449 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N[C@H](C)C(=O)N(C)C)no2)cc1C#N 202710625 KGXIOZBJFMDIID-OPAMFIHVSA-N 459.550 4.116 0 1 JIAF O=C(NCc1ccc(Cl)cc1Cl)N[C@@H]1CCC12CN(S(=O)(=O)c1ccc(Cl)cc1)C2 205434889 RECRXPHYIZBILG-GOSISDBHSA-N 488.824 4.299 0 1 JIAF CO[C@@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2C[C@H](O)[C@H]3[C@@H]4C[C@H]5OC(=O)CC=CC5=C(C)[C@H]4CC[C@@]321 213946071 KGUBTBAVJZEEQQ-NPEBLABKSA-N 498.616 4.001 0 1 JIAF O=C(COc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1 254104174 YYGBWXQXZHZCCD-MSEWRSJXSA-N 472.511 4.487 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 261497818 QBYUNVOYXHFVKC-JFGWWGCQSA-N 483.715 4.427 0 1 JIAF endogenous,in-man CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 299874943 CFKKMFQVUBGPSI-BKULYWANSA-N 479.577 4.303 0 1 JIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 586931413 CACSJNGFRMWQAG-UHFFFAOYSA-N 494.289 4.053 0 1 JIAF O=S(=O)(NCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)c1ccc(Br)s1 586943236 WVGNRQWZTPLLBY-UHFFFAOYSA-N 490.710 4.417 0 1 JIAF C[C@@H](Sc1ncccn1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586961386 IGGDKTTVUXHIOJ-CYBMUJFWSA-N 498.551 4.129 0 1 JIAF COC(=O)c1cc2[nH]c(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)nc2cc1OC 586967795 FINBLYWRWNLFDQ-HUUCEWRRSA-N 493.589 4.207 0 1 JIAF O=c1c(-c2nc3ncc(Br)cc3[nH]2)cc(Br)cn1Cc1ccccc1 587006464 KTLPSYMJZZOZQH-UHFFFAOYSA-N 460.129 4.360 0 1 JIAF Cc1ccc2c3c(cc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)nc13)-c1ccccc1C2=O 587103421 WWCNWGKLGSTBNR-UHFFFAOYSA-N 470.550 4.443 0 1 JIAF O=C1C[C@@H](c2nc3c(I)cnc(Cl)c3[nH]2)CN1Cc1ccc(F)cc1F 587149693 PWMBUNBLRSKRCX-SECBINFHSA-N 488.663 4.010 0 1 JIAF CCOC(=O)[C@@]1(c2nc3ccccc3n2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342313 MUWZJXCZNFOJOF-BKMJKUGQSA-N 460.461 4.236 0 1 JIAF Cc1nc(NCCCC(=O)O)sc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375280 MECHAKWJKNLAEE-GBXCKJPGSA-N 470.522 4.847 0 1 JIAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O[C@H](C)C(=O)O 587794562 OXLADSLXRYLLBG-BFKGZMGPSA-N 468.319 4.081 0 1 JIAF COC(=O)CC[C@]1(c2ccc(F)cc2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962629335 NCXPFGPMZCWPBL-CUNXSJBXSA-N 499.535 4.472 0 1 JIAF CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3)ccc21 1772575286 PZOWAXFSVYCEQC-UHFFFAOYSA-N 484.560 4.074 0 1 JIAF CC[C@@H](C)NC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772586763 XEJBTVGSMORYRM-JTDSTZFVSA-N 480.531 4.326 0 1 JIAF CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](CC3CC3)NC(=O)c3ccccc3)cccc12 1857554009 RSWWSVKNPARRNT-QHCPKHFHSA-N 493.629 4.454 0 1 JIAF Cc1c(C(=O)NCCc2ccncc2)sc2[nH]cnc(=Nc3ccc(F)cc3OC(C)C)c12 1857568069 LIHVOLKCHGNEIG-UHFFFAOYSA-N 465.554 4.459 0 1 JIAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccc(Cl)c3)ncc21 1857593087 QATRBSVSVRNCQD-UHFFFAOYSA-N 486.355 4.168 0 1 JIAF CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(SCC(=O)O)c3)c(F)c2)ccn1 1857644594 BONWYWAGPHGAQF-UHFFFAOYSA-N 470.482 4.193 0 1 JIAF CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(CCC(C)C)CCN(C)C 61906601 WUVQMJNLZBRCDN-UHFFFAOYSA-N 495.668 4.128 0 3 JIAF O=C(Nc1ccccc1Cl)c1cc([C@H]2CCCN(S(=O)(=O)c3cccs3)C2)on1 61926851 ULYFVYRMOBZKAP-ZDUSSCGKSA-N 451.957 4.210 0 3 JIAF C[C@H](O)[C@@H]1CN2CCc3ccc(-c4ccc5c(c4)OCO5)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 199740681 QLNGYANHPWNIKR-NSXWQBIQSA-N 474.557 4.116 0 3 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 786104 CENLFZLXIYSKLF-SFTDATJTSA-N 488.462 4.295 0 1 JIAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3ccco3)C2)cc1 791982 ZWNQNGCDCLNRNP-LADGPHEKSA-N 475.589 4.276 0 1 JIAF COc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3C)cc2)cc1N1CCN(C)CC1 835624 DGLGRPPFBPHHJR-UHFFFAOYSA-N 486.616 4.377 0 1 JIAF CCOC(=O)CCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2 3949839 TXTMGXWASHEWKO-UHFFFAOYSA-N 450.620 4.482 0 1 JIAF Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3nncn3CC(C)C)c(S)cc2Cl)cc1 13533039 KFQRUPFCIRNFHD-UHFFFAOYSA-N 480.015 4.238 0 1 JIAF O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)Nc1ccc(Cc2nnn[nH]2)cc1 13804890 OCERQFVWAYORAU-UHFFFAOYSA-N 450.502 4.099 0 1 JIAF O=C(N[C@@H]1CN(C(=O)Nc2ccccc2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 15671855 FCPYZDXIUSIWHN-JWQCQUIFSA-N 459.546 4.053 0 1 JIAF biogenic COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl 28530927 JKAIKDYLOFOXMP-YXMGTMDOSA-N 459.949 4.192 0 1 JIAF CSc1ccc(C2(O)CCN(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1 29125588 LBXFIDFSGUKKQW-UHFFFAOYSA-N 481.083 4.199 0 1 JIAF O=C(O)c1cccc(N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)c1 29133376 GLWRKCYINJIIFZ-UHFFFAOYSA-N 458.986 4.290 0 1 JIAF COc1cccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc12 40379005 XNSBIDVYGUYMMI-UHFFFAOYSA-N 451.276 4.263 0 1 JIAF O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)O 40914499 VSNCPMXLRLQUNA-MRXNPFEDSA-N 454.359 4.212 0 1 JIAF NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCN12 45246059 ZASDNILYUCOUST-QFIPXVFZSA-N 455.415 4.072 0 1 JIAF CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCCC(N)=O)cc2)n1 63540239 WKGPOKDJNBFTIF-UHFFFAOYSA-N 484.556 4.399 0 1 JIAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl 66259455 JHZOJILVCGEIFB-UHFFFAOYSA-N 450.930 4.276 0 1 JIAF CC[C@H]1Cn2c(c(NCc3ccc(OC)cc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207286 ORNRMBHDECSDIX-NRFANRHFSA-N 456.546 4.036 0 1 JIAF CC1=C(CC(=O)NCCN2CCCC2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 84741293 OBQGGXDFIRODIY-PAPQCVEESA-N 452.595 4.493 0 1 JIAF CCc1cc(O)c(OC)cc1CCC(=O)[C@H]1CC[C@H](CC[C@@H]2CN[C@@H]3CC(=O)CC[C@@H]3C2)C[C@H]1O 85631300 NGTQQHAAFKOMCP-WRLMNSAASA-N 485.665 4.370 0 1 JIAF biogenic,in-vitro CC1(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1 86027520 SPCSEMLFKVZFJN-SZJFOESISA-N 490.725 4.055 0 1 JIAF in-man COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2 95699875 KBAXATUKCMCJRY-IZVMNLJQSA-N 489.616 4.109 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95797170 URSPAAAIEYOBBQ-KZVCNIPOSA-N 489.522 4.338 0 1 JIAF CCn1c(C(=O)NCCO)ccc1C(CC)(CC)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 96285616 OHITUGVWMWZVON-DEOSSOPVSA-N 458.643 4.430 0 1 JIAF O=C1N(c2ccccc2)c2nc(CN3CCCCC3)[nH]c(=O)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103201491 LXIBGEMHQZPURS-XUZZJYLKSA-N 476.625 4.019 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1 138781682 DSVBUDHKIZVCPH-MRXNPFEDSA-N 461.843 4.272 0 1 JIAF COc1cc(NC(=O)N2CC=C(c3ncc([C@@H](O)CO)cc3Cl)CC2)ccc1C(F)(F)F 141071827 XNYKEEWHQIQQPZ-KRWDZBQOSA-N 471.863 4.109 0 1 JIAF CCc1nn(Cc2ccc(C(=O)NCc3cc4ccccc4o3)cc2F)c(CC)c1CC(=O)O 168943188 WOKLKWPWQKKTDK-UHFFFAOYSA-N 463.509 4.499 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 169289838 URWDYRQKPWUVAP-BIXRANMRSA-N 489.656 4.117 0 1 JIAF COc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1 169304926 DCBRWARWIDLMFD-SFTDATJTSA-N 454.567 4.037 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(N5CCC5)n4)ccn23)c1 169704667 YWGWTDHLMLBJCE-UHFFFAOYSA-N 467.455 4.352 0 1 JIAF O=C1O[C@H](CN2CCN(c3ccccc3F)CC2)CN1CCCNc1ccnc2cc(Cl)ccc12 200454218 SCDUVBNBLXLMTB-HXUWFJFHSA-N 498.002 4.472 0 1 JIAF C[C@@]1(C(=O)N(CCCC(=O)O)c2ccc(Cl)cn2)CCN1C(=O)c1csc2ccccc12 205003214 SZCCISVKRYFBNE-QHCPKHFHSA-N 471.966 4.452 0 1 JIAF CC(=O)N1CCc2c(c(-c3ccc(F)c(C(F)(F)F)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1 206895083 LXROYTUSUSJBMC-FYYLOGMGSA-N 495.423 4.397 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnn(C)n5)CC4)nc3cc2Cl)CC1 253798283 RZCBOZFAZHVGKU-VVONHTQRSA-N 475.066 4.090 0 1 JIAF CN1CCN(c2ccc3nc(C4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)[nH]c3c2)CC1 586954727 NXJOJTMMCVYTQF-UHFFFAOYSA-N 489.645 4.036 0 1 JIAF COC(=O)c1ccc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c2n1 586968057 KNBUOPAAZGZCHI-UHFFFAOYSA-N 455.927 4.056 0 1 JIAF COC(CNC(=O)c1[nH]c(C)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1C)OC 586989227 BUTSJLBEJNWEPJ-UHFFFAOYSA-N 471.513 4.112 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(Br)cnc4[nH]3)ccc2s1 587035259 QRHJDVWILKOYFP-UHFFFAOYSA-N 489.351 4.267 0 1 JIAF N=c1[nH]c2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)nc-2c(Cl)[nH]1 587153443 RKGLJEOCPBMFCF-UHFFFAOYSA-N 452.906 4.050 0 1 JIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(F)c(F)c4[nH]2)cn3C2CC2)CC1 587171927 CGIREUUTSJPFBP-UHFFFAOYSA-N 467.495 4.439 0 1 JIAF C[C@]1(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343882 DTRMRNOIYPQFCC-ATIYNZHBSA-N 459.429 4.345 0 1 JIAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1C[S@@](=O)CC(=O)O 587368939 BPQGLMVVGVJLRN-HHSSJGJESA-N 498.528 4.148 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)cc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602423 XNYPQJAXTHUDBO-JYFHCDHNSA-N 464.470 4.220 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3cc(Cl)ncc3C(=O)OC)c(=O)c3ccccc23)c(O)c1 587665231 JQDYVZOYMRBVLW-UHFFFAOYSA-N 478.936 4.440 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3cn4ccccc4n3)c(=O)c3ccccc23)c(O)c1 587667461 JREQFMYQARCWLK-UHFFFAOYSA-N 467.529 4.146 0 1 JIAF CCO[C@@H]1C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@@]12CCCN(C(=O)C(F)(F)F)C2 587709201 JFVHCMSUHSTDAY-YYTAETEZSA-N 493.339 4.298 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(C[C@@H](N)C(=O)O)cc2)N1 587745456 JSBFCJHTAPDIBW-ZFNHMYRTSA-N 483.381 4.369 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cc(OC)cc(OC)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587768216 LQEXCTLYCWOUHP-PBPZHQAMSA-N 489.385 4.375 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587863172 DKFGIWYHZNZVLG-BXBLUCELSA-N 472.471 4.200 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@]1(CCC(=O)N3CCc4cccc1c43)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638380 TUAKTHOQHCLDGH-DWACAAAGSA-N 490.556 4.062 0 1 JIAF Cc1ccc([C@]2(CC3C(=O)CC(C)(C)CC3=O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227182 MUBBVQUXIAIAOC-GIGWZHCTSA-N 470.569 4.350 0 1 JIAF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc(Br)c3)c2)cs1 1257863672 SQVIIWPAGXMIJT-UHFFFAOYSA-N 452.355 4.332 0 1 JIAF CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3cccc(OC(F)(F)F)c3)c2C2CC2)C1 1772640189 AZHMZDKMJPXLSM-UHFFFAOYSA-N 464.488 4.354 0 1 JIAF CC(C)NC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(F)c12 1772643096 QROJMHDAOYBYAK-CQSZACIVSA-N 489.548 4.447 0 1 JIAF CCn1c([C@](O)(c2ccccc2)c2cccc(-c3ncco3)c2)nc2ccc(C(=O)NC)cc21 1857601421 QNUQEPYNTYLVSS-MHZLTWQESA-N 452.514 4.355 0 1 JIAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC4CCN(C(C)=O)CC4)C=C3C)[nH]c2c1 2356286750 OXLXNBRGKUBNOM-WMTXJRDZSA-N 480.653 4.347 0 1 JIAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356311355 IOQPXNMTBNNVOQ-MBMZBARGSA-N 472.626 4.497 0 1 JIAF COc1ccc(CNC(=O)C[C@H]2C(=O)N(Cc3ccc(OC)cc3)C[C@@H]2Cc2ccccc2)cc1 15937351 TZYZETPNIPSUJJ-RPLLCQBOSA-N 472.585 4.228 0 3 JIAF Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)cc1 765343 JQQVEHRRKOXVJK-XMMPIXPASA-N 491.632 4.454 0 1 JIAF Cc1ccc2nc(NS(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)sc2c1 2496512 DVTBCPSVMCSVPG-UHFFFAOYSA-N 492.420 4.467 0 1 JIAF CCCN(CCC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 2498705 LSMVYHSHACITNI-UIOOFZCWSA-N 460.622 4.327 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4043921 DGHBSXOIVXAIIQ-IXCJQBJRSA-N 486.616 4.496 0 1 JIAF C[C@H](Nc1c(-c2c(F)ccc(OCCCN(C)C)c2F)c(Cl)nc2ncnn12)C(F)(F)F 40752794 GXPIFHVEFPCZPS-JTQLQIEISA-N 478.853 4.416 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)CCc4ccccc4)ccc3CC[C@H]2O)cc1 40878090 ZCLQWQPABNKSOR-XNMGPUDCSA-N 478.614 4.147 0 1 JIAF C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N(C)C)cc1Cl 43079057 IOMVGKPBOKVCRI-CYBMUJFWSA-N 479.927 4.463 0 1 JIAF C[C@H](Nc1nccc(N(C[C@@H]2CCCCN2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 49113001 RWKMFPHSIVZDAG-CVDCTZTESA-N 457.578 4.374 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95689336 KXFHRBKAIONQAO-ISJBWFOZSA-N 496.652 4.224 0 1 JIAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5cccs5)CCCCN4[C@H]3CO)cc2)c1 95875794 UCYIGQFVGGCNHQ-RMTZWNOUSA-N 498.670 4.037 0 1 JIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1 96270858 JXFXKGILDJHHDM-DNQXCXABSA-N 495.578 4.221 0 1 JIAF CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1[C@H]2CC[C@H]1CN(Cc1ccc(F)cc1)C2 101035035 AHYXGZDCECWMIM-MPGJCCEGSA-N 458.537 4.221 0 1 JIAF O=C(O)C[C@@H](NC(=O)c1cc(O)n(-c2ccc(Cl)cc2)n1)c1cc(Cl)ccc1Cl 101564294 BHEFPNQWFLIWRK-OAHLLOKOSA-N 454.697 4.484 0 1 JIAF CCOc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)ccc1F 169707338 ZXWYLEMQWKTHGH-AWEZNQCLSA-N 492.429 4.050 0 1 JIAF O=C1CC[C@@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707443 NUAJPUWEMLZWJS-GOSISDBHSA-N 472.467 4.083 0 1 JIAF COC(=O)[C@H](NC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 195465537 CAFYNMFOENUKGP-SOLYNIJKSA-N 473.610 4.439 0 1 JIAF COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4C)nc3c2)c1 204160776 SQPOQDJDYNYPIZ-UHFFFAOYSA-N 460.582 4.492 0 1 JIAF CC[C@H](C)NC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 299876145 FDOIDPZVHSFIMQ-ZACQAIPSSA-N 456.587 4.180 0 1 JIAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)[C@H](C)O)cc1 586937184 KZMRPXLYXVYCJQ-VFZGTOFNSA-N 497.417 4.010 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(Br)ccnc3[nH]2)C[C@H]2CCCC[C@H]21 586960786 ONSFUUWKXJTUEB-XYPHTWIQSA-N 461.385 4.415 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(C(=O)OC)cc(Br)c3[nH]2)cc1 587040747 BGWJVSYLEAHZGT-QGZVFWFLSA-N 490.379 4.399 0 1 JIAF CC[C@@H](c1nc2ccc(I)cc2[nH]1)n1cc(I)c(C)n1 587184107 DTKDSIQUBXUYKR-ZDUSSCGKSA-N 492.102 4.276 0 1 JIAF CCOC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511720 NBPQUNQKCOIPLX-AREMUKBSSA-N 451.519 4.149 0 1 JIAF COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517585 QCMGIILHOCFNQM-NSOVKSMOSA-N 499.604 4.439 0 1 JIAF Cc1ccc([C@]2(c3c(N)nc4n3CCC4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585683 FVSKUOWXRWUYNT-AMGIVPHBSA-N 453.498 4.331 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)COc3cccc(F)c3)c(=O)c3ccccc23)c(O)c1 587667361 KDQDTBLCEQBDKG-UHFFFAOYSA-N 461.493 4.474 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](NC(=O)C(F)(F)F)c3ccccc32)N1 587711687 XXLFQNHHEWNUPE-XAILHKCVSA-N 457.265 4.489 0 1 JIAF CCOC(=O)C1(C(=O)OCC)CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587800265 WKSKFWYCVIZGAR-ZDUSSCGKSA-N 456.352 4.004 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)NC(C)(C)C)cc2)N1 587841046 PCNIUVATTNJYCW-BUXKBTBVSA-N 455.393 4.289 0 1 JIAF O=CN1N=C(c2ccc(Br)cc2)C[C@H]1c1cc2ccccc2nc1N1CCOCC1 653742642 GDEOXUARCPVZPW-QFIPXVFZSA-N 465.351 4.141 0 1 JIAF Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3-c3ccccc3)CC2)cn1 653782716 GGDBGNYGXSSSQM-UHFFFAOYSA-N 494.661 4.031 0 1 JIAF NC1=C(c2ccccc2)[C@]2(N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c2ccccc21 962632181 ITCFWGAJLRVDKI-GBXCKJPGSA-N 452.432 4.268 0 1 JIAF COC(=O)c1ccc(=O)n(C[C@@]2(c3ccc(Cl)cc3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962638185 VAIVQOUYATYAAM-CBZJRKILSA-N 496.991 4.126 0 1 JIAF COc1ccc2c(c1OC)[C@](CCC(=O)O)(c1cccc(I)c1)N(C)[C@H](C)C2 962640265 ZHJHBIJBDQTMOD-PEBXRYMYSA-N 495.357 4.293 0 1 JIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1cnc(CCOC)s1)N2C(=O)OC(C)(C)C 962722187 XZDTXHMTDKZJEQ-GBXCKJPGSA-N 476.570 4.212 0 1 JIAF COc1cccc(OC)c1[C@@]1(c2ccc(C)cn2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962728489 DXSRWOKUEGNJRD-HOYKHHGWSA-N 456.464 4.345 0 1 JIAF CCOC(=O)CC[C@]1(c2ccc(CN3CC=CC3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962729116 GUULSFHKNCNEFY-ZEQKJWHPSA-N 486.534 4.291 0 1 JIAF Cc1nc(C)c(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)s1 1857576296 GRCFRTCPLTYGFR-UHFFFAOYSA-N 484.676 4.257 0 1 JIAF CCN(CC)c1nccc(Nc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)n1 1857586402 XMCLVRMWFNFDTL-UHFFFAOYSA-N 497.621 4.272 0 1 JIAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356301108 VIUPWKNPDYGEAK-JBRSBNLGSA-N 479.669 4.397 0 1 JIAF CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C 15936674 LKJRMRKJBGSGKG-QHYAIYAISA-N 499.361 4.228 0 3 JIAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3cccc(Cl)c3)cc1)N1CCCC[C@@]21C(=O)OC 36386466 SQMKOECXBHDBOE-BILGYAHESA-N 466.965 4.081 0 3 JIAF COc1ccc(CN[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4)cc32)cc1 2488887 PXUNGFGOMQOGOY-DEOSSOPVSA-N 451.611 4.303 0 1 JIAF CCO[C@H]1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O 3831571 ULLNJSBQMBKOJH-QZLCNWOESA-N 478.585 4.496 0 1 JIAF COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N(C)C)cc1OC 4081376 QZBIGGRXTWEOJV-PKOBYXMFSA-N 467.747 4.300 0 1 JIAF Cc1ncccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O 13817708 JSXNZYWIBPFALS-IBGZPJMESA-N 472.328 4.375 0 1 JIAF COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1cccc(C)c1 27519709 CXMYVFCHMOZRRY-CNPKUOIJSA-N 455.558 4.123 0 1 JIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1NC12CC3CC(CC(C3)C1)C2 27627854 UPRTXEGVQXBCFK-SCVRVMPKSA-N 473.661 4.348 0 1 JIAF Cc1ccc(O)c(Cn2c(NC3CCN(C[C@H](O)C(C)(C)C)CC3)nc3c(C)cccc32)n1 28710363 YPULKFFGNHVHJX-QHCPKHFHSA-N 451.615 4.085 0 1 JIAF O=C(NC[C@H](O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1 28711342 ZQBFPGSJRSEUAX-OAQYLSRUSA-N 499.442 4.358 0 1 JIAF Nc1nccc(-c2ccc3nc([C@H]4COc5ccc(C(=O)NCc6ccccc6)cc5C4)[nH]c3c2)n1 40860551 SBYZEUXGUGGXGN-OAQYLSRUSA-N 476.540 4.251 0 1 JIAF CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@@H](O)[C@@H](C)C/C=C/Cc2ccc(F)c(O)c2C(=O)O1 40934128 UZYHYMLJNHZVAQ-UOBOLQLRSA-N 457.542 4.489 0 1 JIAF C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)CO 44362007 LYMCCADDHDZEQJ-HJBONUENSA-N 492.741 4.444 0 1 JIAF c1cncc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)c1 45260974 UNWYPVDZMQJENJ-UHFFFAOYSA-N 476.544 4.367 0 1 JIAF CC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)CC(C)(C)OC3=O)CC1 73139717 KGLWLAUTFWCKHY-AREMUKBSSA-N 483.634 4.272 0 1 JIAF O=C(N[C@@H](COCc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccccc2)n1 82074149 FXSXYPJOEULGDA-NRFANRHFSA-N 461.543 4.035 0 1 JIAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)NCCc2cccc(F)c2)cc(OC)c1OC 82144162 FOPIJCBQQCFIKN-UHFFFAOYSA-N 496.583 4.373 0 1 JIAF CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccccc1OCC 82214180 BILJWSWLVADQSR-HGMGIVORSA-N 480.605 4.210 0 1 JIAF CS(=O)(=O)Nc1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 84758323 KWNLPIYZEZMTOL-UHFFFAOYSA-N 480.586 4.205 0 1 JIAF Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccn(Cc2ccc(Cl)cc2)n1 95581345 NOJCIYSSJQBXOR-UHFFFAOYSA-N 461.956 4.338 0 1 JIAF CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95679067 BBROUNWBLSFMDY-YZIHRLCOSA-N 482.621 4.436 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCC1)[C@@H](C)CO2 95693892 VSOIFNIWZGPCNV-ZYLNGJIFSA-N 473.658 4.421 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)c1ccccc1 95872712 QXIWLMKZHSHPSY-VPYPWEPUSA-N 486.612 4.484 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21 95878411 SNNGQIWZJPTSCI-ZWSUVBHBSA-N 452.551 4.339 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]12C 96286564 UWNQSONNONTGTF-MMBXUQRBSA-N 486.605 4.336 0 1 JIAF O=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 100421805 OBKXULMELCPTCP-CCPUVJKHSA-N 461.528 4.090 0 1 JIAF C#Cc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3[nH]c(Nc4ncccn4)nc3c2)c1F 116258537 VLGZOZWAMMGCRN-HHHXNRCGSA-N 476.471 4.071 0 1 JIAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)F)nc12)N1CCC[C@@H](O)C1 118386872 ZUWQIFRIICXNQB-DNVCBOLYSA-N 474.487 4.136 0 1 JIAF O=C(O)c1cc2ccc(N(Cc3ccc4c(c3)OCO4)Cc3ccc4c(c3)OCO4)cc2oc1=O 205347924 JDYUAPKUEHRILP-UHFFFAOYSA-N 473.437 4.155 0 1 JIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cc2cccnc2[nH]1 210702395 VSRACSIUWKERBE-UHFFFAOYSA-N 459.594 4.476 0 1 JIAF Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1 215402814 VXNJFKPHXOAQEY-HXUWFJFHSA-N 493.611 4.134 0 1 JIAF C[C@@H](N1Cc2cc(-c3cccc(F)c3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 473081790 DNNPHCYACJSVMF-JBEBIEQOSA-N 484.503 4.356 0 1 JIAF CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@H]21 473150320 LVAIBFBNGXNDPW-BAHGYDIPSA-N 451.014 4.443 0 1 JIAF CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc2c1 586948846 MBFGVAWFDHNZAS-UHFFFAOYSA-N 469.588 4.441 0 1 JIAF CCCOc1ccc([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587593874 FQBNPOOWJYCVDR-HOFKKMOUSA-N 476.481 4.170 0 1 JIAF O=C(O)CCC[C@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608113 JTELTHVREQZAON-ZEQKJWHPSA-N 462.454 4.275 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Nc3noc(C)n3)c(=O)c3ccccc23)c(O)c1 587660009 AVFUCHJVIBJVQC-UHFFFAOYSA-N 490.564 4.947 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@H]3CCCN(c4ncccn4)C3)c(=O)c3ccccc23)cc1OCC 587668499 BEONOGORWOVRIE-FQEVSTJZSA-N 499.571 4.208 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCNCC2)(c2ccc(Br)cc2)N1 587683008 SVKRYVIISAQKOY-SZNDQCEHSA-N 497.250 4.034 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOC[C@@H]2[C@@H](C)NC(=O)OC(C)(C)C)N1 587757423 UVVRDJQNZPZWPS-QUYBLTNWSA-N 457.384 4.267 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)c3ccc(Br)cc32)N1 587844030 LOJYOWNDHLFCPB-MLCYQJTMSA-N 489.204 4.306 0 1 JIAF COc1cc([C@H]2c3ccsc3CCN2Cc2cccn2C)ccc1OCC(=O)N1CCCC1 962376970 WEGZPZRZFVGEDV-SANMLTNESA-N 465.619 4.244 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1ccc([C@@H](C)C(=O)O)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636144 PERIZANFURHWRU-GBSMKCJWSA-N 467.518 4.413 0 1 JIAF COCc1cc([C@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)ccc1OC 963161305 YVEGRGLZJOUOOX-MUUNZHRXSA-N 476.573 4.403 0 1 JIAF CCOC(=O)[C@@]1(c2cc(F)cc(F)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180399 LOXSBNICRHZZDQ-APWZRJJASA-N 463.786 4.043 0 1 JIAF O[C@@](Cn1cncn1)(Cn1cnc(SCc2ccc(Cl)cc2Cl)n1)c1ccc(F)cc1F 1857595857 GRYLZFASBATNPQ-FQEVSTJZSA-N 497.358 4.335 0 1 JIAF COC(=O)CCCN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O 2356789720 DPLMOSJQNNREIB-MSYQQULLSA-N 485.621 4.208 0 1 JIAF COc1ccc(CNC(=O)C2(C[C@H]3CC(c4ccccc4)=NO3)CCN(C(=O)C3(C)CC3)CC2)cc1 12726191 GBMUIIIOURIJDY-XMMPIXPASA-N 489.616 4.304 0 3 JIAF COc1ccc(CN2C(=O)[C@H](CC(=O)NC3CCCC3)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1 61921641 IHURXRBIMWVBLM-QFIPXVFZSA-N 483.653 4.412 0 3 JIAF COCCN=c1scc(-c2cc(OC)c(OC)c(OC)c2)n1N/C=C1\C(C)=Nc2ccccc21 263590637 DQNWXIHPUZCDOM-ISSBPAHISA-N 480.590 4.480 0 3 JIAF CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 763305 DRKCSOZKEDSKIU-NRFANRHFSA-N 481.593 4.213 0 1 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCC(C)(C)CO 772403 ZOOUDFBCSPWSCR-UYAOXDASSA-N 495.801 4.338 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccccc1F 791114 CECCOMUTRIHTIH-AOYPEHQESA-N 496.623 4.302 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCN1CCOCC1 4151973 CKJKUGMQGVHNLR-XRKRLSELSA-N 499.611 4.293 0 1 JIAF COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 4334474 PNLISZGRZCWRDE-DEOSSOPVSA-N 495.620 4.010 0 1 JIAF N[C@@H](CC1CCCCC1)[P@@](=O)(O)C/C(=C\c1ccc(I)cc1)C(=O)O 13976081 GPCWOYHBFZZYKD-IUYQLWOBSA-N 477.279 4.285 0 1 JIAF Cc1cc(C)cc(-c2cc([C@@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1 14956843 UVIJWRMLDILQQM-GOSISDBHSA-N 472.501 4.146 0 1 JIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1cccs1 20508070 AQNDTCSNKXPALN-CLJLJLNGSA-N 489.641 4.020 0 1 JIAF CC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27197252 ODNKIHMUIGPTII-PZNGSHLZSA-N 486.552 4.040 0 1 JIAF C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCc2ccccc2)c1 28369705 LGHCNFZLEQZRMA-CLOONOSVSA-N 493.629 4.373 0 1 JIAF O=C(O)CCc1cc(-c2cccnc2)cc2c1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28770999 ULFORIAEIKMLGN-NRFANRHFSA-N 470.978 4.255 0 1 JIAF CC(C)n1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1 35974498 UJTLHVRWGHIMKC-SFHVURJKSA-N 478.549 4.114 0 1 JIAF CN(C)C12C[C@H](c3ccccc3)C([C@@H](c3ccccc3)C1)[C@H](OC(=O)CN1CCC(O)CC1)C2 40917543 PZDNXCCXVDVOLA-YSPZNPPASA-N 462.634 4.037 0 1 JIAF CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c3ccccc32)CC1 49793500 ROKYRPTZROQHPQ-AREMUKBSSA-N 489.641 4.199 0 1 JIAF COc1cc(CN(C)Cc2coc(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC 72101818 CIFCSRXIVGFZIQ-UHFFFAOYSA-N 458.511 4.025 0 1 JIAF CNC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21 73199029 IPZDAOANJKXYFV-MMINWYLUSA-N 461.541 4.224 0 1 JIAF COc1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CCCN2CCCC2=O)cc1 82179093 DWARMQIAGLKRKL-UHFFFAOYSA-N 470.577 4.435 0 1 JIAF CC[C@H]1Cn2c(c(NCc3cccc(OC)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207599 YLDDOLQBKJIZMO-INIZCTEOSA-N 475.376 4.190 0 1 JIAF Cc1nc(NCCNC(=O)C2CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 84618697 HPBVOFKGWPGJPC-NYYWCZLTSA-N 499.493 4.427 0 1 JIAF CCCCC[C@H](C)[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC 85628457 MUFBDUDXUKRSRU-GMHONNGPSA-N 493.689 4.373 0 1 JIAF biogenic,in-vitro COCC[C@@H](Sc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1nc(C)cs1 95558215 IMPYIOYTNMCHNW-MRXNPFEDSA-N 474.999 4.370 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H]1C 95687166 AQOBRPZTVRCQJR-XHNVNVPESA-N 485.600 4.294 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)CC1CCCC1 95725801 VYONLYPSEQJDHC-XHNVNVPESA-N 469.601 4.230 0 1 JIAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104292513 VXAVRLIDGLMJGT-DHIUTWEWSA-N 467.029 4.247 0 1 JIAF CC(C)[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nccc4ccc(C(F)(F)F)cc34)C2)CC1 149115463 HZJITTJLINIJQM-WGGBDISSSA-N 478.559 4.042 0 1 JIAF OC[C@@]1(CCCCc2ccccc2)C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 169365355 SKIDMCPEQHYTLO-JWOMBCQGSA-N 489.656 4.204 0 1 JIAF CCn1cc(-c2cn(-c3ccnc4c3c(C(C)C)nn4-c3ccc(C(N)=O)cc3Cl)cn2)cn1 169703546 USYQOSAVOHSTFF-UHFFFAOYSA-N 474.956 4.365 0 1 JIAF COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3oc(C)cc3c2)n(Cc2ccc(Cl)cc2)c1=O 200517157 GYFNLPAGZFKNSP-UHFFFAOYSA-N 496.951 4.104 0 1 JIAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c1-c1ncccn1 221050501 HPNLHVSBEJZSNM-UAGQMJEPSA-N 454.456 4.118 0 1 JIAF C[C@@H]([C@H](O)[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 255226011 LHDJQZOTZGFAIP-HAQHBGMOSA-N 492.741 4.442 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(C(=O)N(C)C)cc3[nH]1)C(=O)OC2 586915883 SHBDGKOWJYODQY-NSIKDUERSA-N 463.534 4.079 0 1 JIAF CN1CCN(c2ccc3nc([C@@H]4C[C@H]5CCCC[C@@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)CC1 587024900 CGPLLFAAIVWSJC-YGOYIFOWSA-N 463.651 4.451 0 1 JIAF COC(=O)[C@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OCc1ccccc1 587517448 NGWDQIDQWNVXDS-AJTFRIOCSA-N 463.530 4.244 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Br)ccc(F)c12 587570688 OYZORFJOZCAVMX-IERDGZPVSA-N 456.223 4.103 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(C(=O)O)c1N 587747161 PJPZBKQCMJCADG-APXPCNQMSA-N 481.321 4.239 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587771025 UWVGWNHMFGFASZ-PIFXAOAFSA-N 459.359 4.367 0 1 JIAF CCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)c2ccsc2CCN1Cc1cccn1C 962397728 LRMGNPXXHFLGLD-RCZVLFRGSA-N 452.576 4.149 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C[C@@](C)(C(=O)O)c3ccc(Br)cc31)N(C)[C@H](C)C2 962571072 OPGYOZWQYIGTBE-HFPHJRROSA-N 460.368 4.332 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1ccc(OCC(C)(C)O)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623533 LJNIHOZLCYNXBK-XZOQPEGZSA-N 483.561 4.375 0 1 JIAF Cc1c(O[C@@H](C)[C@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)ccc2c3c(c(=O)oc12)CCC3 962924158 NNJJAZSBPGKKKK-HPGBDJQBSA-N 460.574 4.120 0 1 JIAF Cc1nc(SC[C@@]2(c3c[nH]c4ccccc34)NCCc3ccc(C(=O)N(C)C)cc32)[nH]c1C 962925501 NKEFAPFVBQJXMA-AREMUKBSSA-N 459.619 4.391 0 1 JIAF Cc1ccc([C@]2(CC(=O)C(F)(F)F)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)o1 963140004 IXGQKTQDDHTJLP-HXPMCKFVSA-N 474.457 4.056 0 1 JIAF CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(C(=O)c4cc(Cl)ccc4F)CC3)nc2C1 1772593511 OAAWXLYGSCRDKI-UHFFFAOYSA-N 473.980 4.093 0 1 JIAF C[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(F)c12)C(=O)NCCF 1772641160 ZMAUMOZBLOOUQM-CYBMUJFWSA-N 493.511 4.008 0 1 JIAF CC(C)CNc1nccc(=NCCN[C@@H]2CCCc3c2[nH]c2ccc(OC(F)(F)F)cc32)[nH]1 1857617006 CNJIESSOYXZJPS-LJQANCHMSA-N 462.520 4.425 0 1 JIAF CC[C@H](CC[C@@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O)Cc1cc[nH]c1 2356772903 LUBXTGJBQXGNFL-DVECYGJZSA-N 458.599 4.321 0 1 JIAF CC(C)(C)OC(=O)N1c2ccccc2[C@]2(N3CCCC3)C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@H]12 203463770 SOTPQXVQXITUPV-KNOQFWTLSA-N 473.570 4.153 0 3 JIAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 768448 WZUNBOVLIHFBJE-XZZVZQAVSA-N 464.606 4.031 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 771424 FPYUGIKJUVVRLF-ZCYQVOJMSA-N 464.518 4.146 0 1 JIAF CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3ccccc31)OCO2 1490514 YCDUZUIVJLJHQL-UHFFFAOYSA-N 485.492 4.328 0 1 JIAF O=C([C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F)N1CCOCC1 4208261 LNVCGPCEIZXAQZ-IEBWSBKVSA-N 467.722 4.192 0 1 JIAF Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc4ccccc4c2)CC3)c(C)c1 11978172 KIPINZGDSJKXLH-UHFFFAOYSA-N 453.590 4.079 0 1 JIAF O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccc(I)cc2)CC1 13470648 GSZIPIOSBZZJDB-UHFFFAOYSA-N 468.766 4.268 0 1 JIAF COc1ccc(Cl)cc1CN1CCN([C@@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 22927157 BTFSLEXEAAFSHO-JOCHJYFZSA-N 454.014 4.149 0 1 JIAF NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CCCCC1 26267319 PEQFJWXXANOQGW-HHHXNRCGSA-N 498.671 4.363 0 1 JIAF CCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 32016757 MPFNSDAEDQRENN-UHFFFAOYSA-N 459.468 4.028 0 1 JIAF CN1CCC[C@@H](COc2ccc(CCNC(=O)c3cc(Br)c[nH]3)cc2Br)C1 43014114 JXOWCQWEUUTKGW-OAHLLOKOSA-N 499.247 4.233 0 1 JIAF COc1cccc2c1O[C@H](c1ccc(OCCCN3CCC[C@H](C)C3)cc1)[C@H](C)S2(=O)=O 43018527 WTJRFDFYOQEAAP-JXQFQVJHSA-N 459.608 4.492 0 1 JIAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2cccnc2)no1 49112839 OGMBKJCSYTUQFC-DKXPKDADSA-N 473.554 4.455 0 1 JIAF CNCCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2 71340526 MLZCFEKYLWXMMF-FCHUYYIVSA-N 471.953 4.229 0 1 JIAF CCCCOCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82088114 DLVOCORROGEKKW-XMMPIXPASA-N 480.561 4.325 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198162 ISUMDRAWYCHJOD-GPUOULLFSA-N 466.622 4.161 0 1 JIAF COc1cnc(-c2ccc(Cl)cc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1 95560491 RUGNJDOOGDMCOZ-UHFFFAOYSA-N 480.874 4.252 0 1 JIAF O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1C(=O)NC12CC3CC(CC(C3)C1)C2 95872291 VOLYTURCGBYJQD-NROIAXPYSA-N 464.606 4.088 0 1 JIAF Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101024172 HGXDYBCPHNQUIY-GSDPDGKRSA-N 452.554 4.153 0 1 JIAF CCOc1ccc(-c2nn(-c3ccccc3)cc2C2=NO[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 101819973 RMEOYYXZIVFGCS-BVAGGSTKSA-N 478.508 4.231 0 1 JIAF O=c1c(Cc2ccco2)cc(-c2ccccc2)nn1CCCN1CCN(Cc2ccccc2)CC1 103219296 BCTYEJXDDIRTDC-UHFFFAOYSA-N 468.601 4.302 0 1 JIAF O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12 113489151 KTMUNDVNGAEVHE-UHFFFAOYSA-N 482.390 4.287 0 1 JIAF Cc1c(C(=O)Nc2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)cnn1-c1ccccc1 139132380 SSVYIWQWAMGFTF-UHFFFAOYSA-N 457.509 4.125 0 1 JIAF COc1ccc(Cc2nccc3ccccc23)c(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c1OC 169323675 PLPQIUNEXUFGDN-KRWDZBQOSA-N 495.535 4.466 0 1 JIAF O=C1CC[C@H](C(=O)Nc2cc(-c3cccc(COCCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707260 VWKZAZJEZIJNQC-IBGZPJMESA-N 486.494 4.473 0 1 JIAF COc1cc(OC)cc(N(CCC(=O)NC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204168776 KKOOCJNBZXZVFR-UHFFFAOYSA-N 474.565 4.100 0 1 JIAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OCCC23CC4CC(CC(C4)C2)C3)cc1F 216201876 LRGBHCWHUWTGDQ-UHFFFAOYSA-N 458.983 4.001 0 1 JIAF CCOc1ccc2cccnc2c1C(=O)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 221046469 XKBFNLRWKVPWCD-XHSDSOJGSA-N 457.456 4.300 0 1 JIAF CCOC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1 299822784 CPIWLRDONIMLGX-UHFFFAOYSA-N 481.987 4.433 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@H](C)CN(C)C 299880403 MFNMIXKMMGRLKZ-JEWAVWJGSA-N 492.389 4.145 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccnc(Cl)c3[nH]2)cc1 586948305 GMBNDALTVFZENS-UHFFFAOYSA-N 488.953 4.495 0 1 JIAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586950026 MSOMYCQZZXBMBE-UHFFFAOYSA-N 464.263 4.186 0 1 JIAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(-c5nc6ccccc6s5)cc4[nH]3)c2N)C1 586954565 CSVFVEWOUZWELY-UHFFFAOYSA-N 475.599 4.407 0 1 JIAF CS(=O)(=O)c1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1 587000659 PCGBACPFGYTJSH-UHFFFAOYSA-N 457.353 4.403 0 1 JIAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(O)nc(O)nc6[nH]5)cc4)nc(O)c23)C1 587039233 RUCCVAUREGJDBS-JTQLQIEISA-N 460.519 4.323 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2c1 587225029 VFOINTVWGIYMHY-QHCPKHFHSA-N 462.575 4.161 0 1 JIAF COC(=O)[C@]1(c2ccccc2Br)N[C@H](C)Cc2ccc(F)c(Br)c21 587675476 BUUYMXNGZRJXTD-MLCYQJTMSA-N 457.137 4.302 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1COC[C@@H]2C[C@@H](NC(=O)OC(C)(C)C)C1 587750694 VAQXBROEWIZSID-QIKFZPQUSA-N 469.395 4.267 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1 587858904 DDZGCZQRELETPG-UHFFFAOYSA-N 483.396 4.449 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4c(OC)ccc(OC)c4OC)[nH]c3c2)cc1 587927061 NPFPUOXRUKIGRS-UHFFFAOYSA-N 469.519 4.065 0 1 JIAF O=C1[C@H](c2ccc(O)cc2O)Oc2ccc(O)cc2[C@@]12c1ccsc1CCN2Cc1cccnc1 963007856 KCJGXMUTEPKODN-BDYUSTAISA-N 486.549 4.265 0 1 JIAF Cc1ccnc2c1CCN[C@]21C=CN(CCCn2ccnc2)C(=O)[C@@H]1Cc1c(F)cccc1Cl 963069197 CVXRMFJJLFFAMM-LVXARBLLSA-N 479.987 4.025 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](c2cccn2CC(=O)c2ccccc2)c2scnc2C[C@@H]1C(=O)O 963144742 MDPDSCNIJFPCIM-QUCCMNQESA-N 467.547 4.163 0 1 JIAF Cc1c(O)ccc2c1[C@@H](c1cc(C(=O)c3ccc(Cl)cc3Cl)cn1C)N[C@H](C(=O)O)C2 963512579 XIIBZSVBNYPZIM-LAUBAEHRSA-N 459.329 4.265 0 1 JIAF CC[C@@]1(c2c[nH]c(C(=O)NCc3ccccc3OC)c2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963641717 XMNRGVYWLHYYAX-SOKVYYICSA-N 463.578 4.158 0 1 JIAF CCCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772589352 IQPYDFBKHKTUDD-LRXVAGHRSA-N 459.537 4.403 0 1 JIAF COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NC[C@@H]2CCOC2)C4)c2ccccc12 1772622749 VDQUBWSHSKBCIE-HKUYNNGSSA-N 475.614 4.152 0 1 JIAF CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCc4nnc(C(C)C)n4C3)ncnc21 1857540510 JSEBJSXSWSGRJV-AWEZNQCLSA-N 471.491 4.069 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccc(OC)c(OC)c4)nn3)cc2)c1C(F)(F)F 1857631195 NFEXMDDHZHTNHW-UHFFFAOYSA-N 487.438 4.333 0 1 JIAF COC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(OC2CCCC2)c1 1857639076 QAXOLKUTJAQVHO-MRXNPFEDSA-N 479.581 4.442 0 1 JIAF N=c1[nH]c(=N)c2cc(NCc3ccc(CCNC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2[nH]1 1857640981 MCAGNDJVYGQKTI-UHFFFAOYSA-N 480.494 4.058 0 1 JIAF O=C(c1ccc2c(c1)OCO2)N1CCN(c2nccc(Oc3cc(Cl)cc(Cl)c3)n2)CC1 1857749529 AGVDFWILWIDLAN-UHFFFAOYSA-N 473.316 4.267 0 1 JIAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)[C@@H]1[C@](C)(C1CCCCC1)CC[C@H]2O 2356367185 XVCSZQDXRLEFQM-KSZKXVESSA-N 462.627 4.316 0 1 JIAF CC(=O)O[C@@H]1C[C@@]2(C)C=CC[C@]3([C@@H]1[C@@](C)(C1CCCC1)CC[C@H]3O)[C@@]2(O)CCC1=CC(=O)OC1 2356368271 NULUXOAYISTFMJ-WQTNDCERSA-N 472.622 4.236 0 1 JIAF CC=C(C)C(=O)O[C@H]1Cc2c(c(Cc3ccccc3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 2356396184 CTXSNSAKPASTMK-NRFANRHFSA-N 464.514 4.173 0 1 JIAF O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1 13656774 QLJGTMOTMTUJNA-NBGIEHNGSA-N 465.571 4.183 0 3 JIAF Cc1ccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(C)C2=O)cc1 15936619 BTUMTAKSVBBUOR-TZTMDHJLSA-N 489.547 4.350 0 3 JIAF CCOC(=O)[C@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)c1nnnn1Cc1ccccc1 205858531 UQFMLMVPBLSENW-OAQYLSRUSA-N 480.569 4.402 0 3 JIAF COc1cc(/C=C2\C(=O)N(Cc3ccccc3)[C@@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC 1861092 YJUGOKGUUJYWBA-CINCIDGWSA-N 479.554 4.209 0 1 JIAF C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@H](N)c1ccccc1)C(=O)O 13807150 NCJYNTULOJIUPY-GLYQVZKVSA-N 480.501 4.030 0 1 JIAF Cc1noc(NS(=O)(=O)c2ccsc2[C@@H](Cc2ccc3c(c2)OCO3)N(C)C)c1Cl 13815714 VOXFYDGCNHZJNG-CYBMUJFWSA-N 469.972 4.073 0 1 JIAF CC(=N)N1CCC(Oc2ccc([C@@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)CC1 13901766 FZLDAJVXFYWRCX-RUZDIDTESA-N 458.562 4.375 0 1 JIAF CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2cccc(NC(C)=O)c2)n1 28524953 PILQRCMEERZOHN-UHFFFAOYSA-N 464.453 4.449 0 1 JIAF Cc1cc([C@@H](OC[C@H](O)Cn2ccnc2)c2ccncc2)c2cc(Br)ccc2n1 49089383 FYRJDJUGHLMESD-GCJKJVERSA-N 453.340 4.064 0 1 JIAF COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Br)cc2)[nH]n1 64311396 GVKFWTGEEUSASP-YJBOKZPZSA-N 488.382 4.009 0 1 JIAF COc1cccc(-c2nc3ccc(-c4cccc(CN5CCC5)c4)cc3c(=O)n2CC(=O)NC(C)C)c1 71333100 PAYCKCQHJYINLM-UHFFFAOYSA-N 496.611 4.469 0 1 JIAF COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 73197926 IVHPMGRSWKGUQU-VOIIJWTJSA-N 466.488 4.136 0 1 JIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc2ccn(C)c2c1 73223498 HEFIKPPTWIHVQO-UHFFFAOYSA-N 462.506 4.370 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95702148 YXVUURBIIVURJU-UDCNLSRBSA-N 495.570 4.379 0 1 JIAF C[C@@]1(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CCn2cc([N+](=O)[O-])nc2O1 115608932 DTEROJRFJGXHNX-IBGZPJMESA-N 450.373 4.372 0 1 JIAF CC(C)CNc1nc(NC(=O)c2ccccn2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 169163134 UGJNDAXIOFWMEP-UHFFFAOYSA-N 469.549 4.004 0 1 JIAF Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O 169691080 QPMIGBVZNAKUAH-UHFFFAOYSA-N 488.494 4.425 0 1 JIAF CC(C)c1cc(Nc2cc(O[C@H]3CCN(C)C3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1 203003633 CULOUZZXZKEQOQ-SFHVURJKSA-N 474.569 4.417 0 1 JIAF CCOC(=O)/C=C1\[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 253641136 QBHFRMUIKMAWPD-NHROYUSQSA-N 481.556 4.151 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)CN(C)[C@]12C(=O)Nc1ccccc12 253920637 IQVIPHARSHGADA-AOLGGSBGSA-N 472.516 4.145 0 1 JIAF CN(CCO)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 254094681 YPKPOCIBCOOAFB-KESTWPANSA-N 464.594 4.369 0 1 JIAF in-vitro CC(=O)O[C@@H]1C[C@@H]2[C@H](CC=CC(=O)OC2(C)C)C2=CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 257565511 VIZDPIMTQWFZEF-DDKKYTLUSA-N 496.556 4.207 0 1 JIAF endogenous,in-man CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299876592 FYCBGWZUMIUHGS-YMGMPANASA-N 498.664 4.085 0 1 JIAF Cc1nc2cc(Br)ccc2[nH]c1=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 473104985 QXSHTJHCCCSYKO-UHFFFAOYSA-N 461.385 4.041 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3C[C@H](O)c4ccccc43)nc1-2 586903110 NKFOKNFZFSQYJL-QUCCMNQESA-N 492.518 4.055 0 1 JIAF c1ccc(Cn2c(SCc3nc4ccc(CN5CCOCC5)cc4[nH]3)nnc2C2CC2)cc1 586965968 AUBKGNKJRKTCGR-UHFFFAOYSA-N 460.607 4.205 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587231735 PNURMWAAKVAWDJ-LSDHHAIUSA-N 452.393 4.397 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(CC(=O)Nc4cccc(C)c4C)[nH]c3c2)cc1 587239533 RXAMZVFHGZVGFE-UHFFFAOYSA-N 464.547 4.170 0 1 JIAF Nc1cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)ccc1CC(=O)O 587250815 ZMNZTIODMCJSGY-UHFFFAOYSA-N 490.463 4.259 0 1 JIAF COc1ccc(CN2CC[C@]3(CC2=O)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587350341 ZEXAHNIPCJMVOS-AHKZPQOWSA-N 461.489 4.460 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)[C@H](CC)[C@@H]1C(=O)OC)CC2=O 587479502 UEKCJKDADDNUPD-FLPMJASOSA-N 461.555 4.257 0 1 JIAF O=C1CCN(c2nc(Cl)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)s2)CC1 587613070 NESZUWOBFBSRHH-LPHOPBHVSA-N 456.907 4.374 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCC(C(N)=O)CC2)(c2ccc(Cl)cc2)N1 587695562 BREKYDDGISGRIK-FATZIPQQSA-N 494.836 4.217 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)F)(c2ccc3c(c2)OCO3)N1 587718699 JOUYBURLRZVSDG-CFMSYZGJSA-N 456.258 4.319 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC)N[C@H](C)Cc1cc(Br)c(F)cc13 587776280 WMEMQNJWDRTFLW-GFKHUCODSA-N 497.405 4.138 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@](C)(O)[C@@H]3[C@H]4OC(=O)[C@@H](C)[C@@H]4CC[C@]32C)N1 587837472 HMISMABBCGYQJD-LHHZISEWSA-N 478.402 4.233 0 1 JIAF COc1ccc([C@@]2(c3ccc(N)cc3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1OC 962632664 JEUAYAYAXYDMSZ-GBXCKJPGSA-N 488.462 4.075 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccnc(-c3ccc(OC(=O)c4cccs4)cc3)n1)NCC2 962934128 UVKRXIVDDVIJMW-XMMPIXPASA-N 484.581 4.361 0 1 JIAF CC(=O)c1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1 963063111 IMDNRZNATDKQRJ-WRALFONMSA-N 478.545 4.457 0 1 JIAF CCOC(=O)C[C@@]1(c2c[nH]c3ccccc23)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963138495 HYAZMRGSQSUIQN-HOYKHHGWSA-N 485.562 4.068 0 1 JIAF COc1cccc([C@@]2(c3cccc(Cl)c3Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)n1 963524235 KJAOEXLDDSLWFR-QMHKHESXSA-N 459.329 4.302 0 1 JIAF CCCC[C@]1([C@@H](C)CC)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963703762 NMOGLEBXFJUCIS-RIJPVDALSA-N 452.595 4.150 0 1 JIAF COc1cccc(C(=O)N2CCCC2)c1-c1cc(F)cc([C@@H](CC(=O)O)c2nnc(C)o2)c1 1772575884 CAGGIEUCZQAQBV-LJQANCHMSA-N 453.470 4.035 0 1 JIAF COc1cc(C(=O)N2C[C@H](C)OC[C@H]2CCO)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772627180 PLMHHBJXBHCBMU-QMIHWGKISA-N 491.947 4.224 0 1 JIAF O=C(c1n[nH]c2c1CCN(CC1CC1)C2)N1CCC(c2cccc(F)c2C(F)(F)F)CC1 1772636178 WYOYZAUCDDVZCO-UHFFFAOYSA-N 450.480 4.356 0 1 JIAF COc1cc(N[C@H](C)CCCNC(=O)/C=C/C(=O)Nc2cccc(F)c2)c2ncccc2c1 1857582593 HCKMSCLWCDNRBE-SXSDINLZSA-N 450.514 4.274 0 1 JIAF Cn1cc(-c2nnc(N3CC[C@H](NC(=O)c4ccc(F)cc4C(F)(F)F)C3)c3ccccc23)cn1 1857633840 ONXDFSRZJGGSHG-INIZCTEOSA-N 484.457 4.197 0 1 JIAF COc1cccc(CN2[C@H]3CCC[C@@H]2C[C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)c1 1911580081 FEQSAQSUWCJNBF-MZADTFQBSA-N 454.567 4.037 0 1 JIAF CC(=CCC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@]4(C)CC[C@H](O)[C@](C)(CO)[C@@H]4CC[C@@]32C)[C@@H]1O)CO 2356653463 KJCYVGIGVGFORH-IANSDTFLSA-N 492.741 4.447 0 1 JIAF CNCCC(=O)OC=C1CC[C@@H]2[C@H](C(=O)C[C@@H]3C(C)(C)[C@H](OC(=O)CC(C)(C)O)CC[C@@]32C)[C@H]1C 2356777951 IKKLVQWYZKTIQO-JQFSNKLASA-N 491.669 4.173 0 1 JIAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)c1ccccc1CCc1ccccc1 61928914 XUQSKUXBJGLNCP-SANMLTNESA-N 497.016 4.235 0 3 JIAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 790370 JPPJUASGLBJLST-DQEYMECFSA-N 494.632 4.129 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCCC1 4104586 UFJCAFYJWNNLAA-AZGAKELHSA-N 465.594 4.178 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)c2cccnc2Oc2ccccc2)C1 4229372 KGYGXJAQPGETPY-DHLKQENFSA-N 488.588 4.172 0 1 JIAF COC(=O)/N=c1\[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(C(C)C)c3)cc2[nH]1 34637155 KWVFTCMYWXMQHR-SANMLTNESA-N 456.502 4.140 0 1 JIAF CC(=O)O[C@@H]1[C@H](Oc2c(O)c(C)cc3c2[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@@H](O)[C@H]1O 42876542 HZIKKERDFPWVLN-KMQDHLQASA-N 476.610 4.453 0 1 JIAF O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ccc(Br)o1 43073560 GVUATWMKHYIUJK-UHFFFAOYSA-N 486.204 4.252 0 1 JIAF O=C(/C=C/c1ccccc1)NCC(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 45496518 NZODCJRMQFJECS-SDNWHVSQSA-N 453.542 4.235 0 1 JIAF COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@H]14 71294249 MHWKYWFNOIHYQM-ADOKNKOWSA-N 470.562 4.252 0 1 JIAF CN(CC(=O)NCc1ccco1)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82088090 UPNZHBAAVYLKRE-UHFFFAOYSA-N 475.345 4.361 0 1 JIAF CC[C@H]1Cn2c(c(NCc3ccc(OC)cc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207563 JYWYCVZZMRXMEX-INIZCTEOSA-N 475.376 4.190 0 1 JIAF O=C(CN1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 95535279 WHYJOUJEZBOXCH-RXFWQSSRSA-N 457.526 4.086 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C 95687702 WUFIGIDCBJQXAV-YZIHRLCOSA-N 496.652 4.223 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95875060 VWCOJRBUHKJSJY-FCEKVYKBSA-N 494.632 4.247 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95878320 GMVOXPKWKWMODR-AGILITTLSA-N 456.514 4.170 0 1 JIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1 96270839 KVHHFIDHHDZIIL-DHIUTWEWSA-N 497.550 4.015 0 1 JIAF O=C(N[C@]12C[C@@H]1CCN(Cc1ccccc1)C2)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 147766447 FUQZSCWIRRBUBS-DWACAAAGSA-N 462.557 4.272 0 1 JIAF C[C@@H]1CCCN(Cc2cc(CN3CCC[C@@H](C)C3)c(O)c(=O)c(CN3CCC[C@@H](C)C3)c2)C1 169305761 UAMPJSDMHKPUDU-DNVJHFABSA-N 455.687 4.448 0 1 JIAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695464 RMFVNSWZXMIFOT-VXKWHMMOSA-N 478.570 4.334 0 1 JIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cccc(-c2nnc(C)o2)c1 203901549 NKRMNXJAPVJSRT-NRFANRHFSA-N 472.501 4.370 0 1 JIAF COc1cc(OC)cc(N(CCN2CC=CCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204158850 ZPVPDGPTDITPGD-UHFFFAOYSA-N 470.577 4.448 0 1 JIAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 205482960 XMEZBFFOCRGWIY-AFOFSFCSSA-N 496.673 4.289 0 1 JIAF CCNc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F 207154035 NYDNHHGQMFJRTF-UHFFFAOYSA-N 463.506 4.316 0 1 JIAF C[C@@H]1CCC[C@@H]1N(C[C@](C)(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O 223903811 KYLZZESBCKZMBL-ZNRXUEPQSA-N 450.551 4.274 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 299886690 XPXRFTSQFPORIF-JBBGTQHFSA-N 496.648 4.158 0 1 JIAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 586929799 GDVMNIHUSXBBSN-UHFFFAOYSA-N 482.400 4.285 0 1 JIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cccc(I)c2[nH]1 586954045 ZFLUNUUZRQRCGV-UHFFFAOYSA-N 482.328 4.092 0 1 JIAF CCOc1cc(/C=C/c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc(Br)c1OC 586977227 ZTLAPJHVMNOAHD-QPJJXVBHSA-N 453.314 4.150 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(/C=C\c5ccc(N)cc5)[nH]c4c3)cc2)CC1 587251739 MHGZURWDVATZNO-MLPAPPSSSA-N 480.616 4.358 0 1 JIAF O=C(O)CC[C@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356624 KRSPKEIOMURRGK-AZGAKELHSA-N 464.445 4.422 0 1 JIAF COc1cc2c3c(c1)O[C@@H](COc1ccc(C(=O)c4cncc(Br)c4)cc1)[C@@H](C2)C3=O 587416591 BJVHEYRABJFHBX-CTNGQTDRSA-N 480.314 4.279 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H](C(=O)OCC)CN(C(=O)OC(C)(C)C)CC1(F)F 587468578 YGBZGOFBIDHGAT-WAIKUNEKSA-N 483.508 4.114 0 1 JIAF COC(=O)c1cc(O)cc(O)c1[C@]1(c2c(O)cc(C)cc2O)CC(=O)c2ccc3c(c2O1)CCCC3 587526179 RXDQOHCCZOQEBH-NDEPHWFRSA-N 490.508 4.392 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCC(N1C(=O)c3ccccc3C1=O)CC2 587582541 MEZHNKZVMOMVSH-XVENHBLFSA-N 455.466 4.331 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(OC(F)F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587713506 DIOMABPIKWPRCJ-FIKIJFGZSA-N 486.284 4.100 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2cccc(C(F)(F)F)c2)N1 587714373 PUJZLPYORGTVMN-VOJFVSQTSA-N 480.321 4.429 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587762879 UXYLGKAZFVSCGN-BGUDKVOASA-N 485.394 4.138 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(S(=O)(=O)N3CCCCC3)c2)N1 587840654 MFMXIUJRYJJPSM-LHSJRXKWSA-N 467.404 4.386 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)N1 587841011 ORTGMECPAHEFJV-RBHXEPJQSA-N 482.202 4.340 0 1 JIAF Cc1cc(-c2nc(-c3cc(F)c(O[C@@H]4CCC(=O)NC4)cc3Cl)no2)cc(NC(C)C)n1 653771345 UVUXMROBQFJCJE-CQSZACIVSA-N 459.909 4.377 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C(=O)c3cc(O)ccc3O[C@@H]1c1cccc(O)c1)N(C)[C@H](C)C2 962618786 CFLRVMWWVORKBX-FEYIMHKFSA-N 461.514 4.203 0 1 JIAF COc1ccc([C@@H]2Oc3ccc(C)cc3C(=O)[C@@]23NCCc2c3c(C(C)C)nn2C)c(OC)c1 962916444 JXXSDNCRHQWPLB-RRPNLBNLSA-N 461.562 4.227 0 1 JIAF CCOC(=O)C[C@@]1(c2ccccc2C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962923036 TYHJLZJRHVSNHR-IGKIAQTJSA-N 461.514 4.289 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)C1=C[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)ON1 963605820 HLRJHKNMLHDSQM-AHASJALOSA-N 498.933 4.420 0 1 JIAF C[C@H](C(=O)N[C@@H]1C[C@@H]1C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772597472 NJWPIAOOGONLIJ-XVWOVUINSA-N 471.548 4.401 0 1 JIAF CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(F)c3cc(-c4cccc(F)c4)ccc32)cc1F 1772614406 WQEUPFKVDLUKKJ-UHFFFAOYSA-N 479.867 4.453 0 1 JIAF CN[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C)nc2)C1 1772627720 MKIQRAVALOTEIL-LJQANCHMSA-N 471.483 4.401 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(Cl)c(C(F)(F)F)c3)nn2)CC1 1857561130 JHHOIHKLPIGFEK-UHFFFAOYSA-N 474.867 4.496 0 1 JIAF O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(O)c2I)CC1 1857600153 ULOVAYDDBLLXOX-UHFFFAOYSA-N 469.706 4.385 0 1 JIAF CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(N)(=O)=O)cc1Cl 1857646242 XYERGKGCEZMBCI-VQIMIIECSA-N 455.958 4.149 0 1 JIAF Cc1ccccc1S(=O)(=O)Nc1cc(-c2sc(NC(=O)[C@@H](N)C(C)C)nc2C)cnc1Cl 1857749718 BRHYDYVHLAHDCZ-KRWDZBQOSA-N 494.042 4.198 0 1 JIAF O=Cc1ccc([C@H](C2CCCC2)[C@@H]2C[C@H]([C@@H]3CC[C@@H]4C[C@H](O)C5(CCCC5)[C@@H]4N3)[C@]3(O)C[N@]23)cc1 2356473862 SMDCKYVCIJEFRI-OHGXMDKCSA-N 478.677 4.227 0 1 JIAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]2(C)[C@H]1OC(C)=O)C(C)(C)O3 2356616316 WDSYWOBYNHCLFJ-UANYAXIESA-N 484.589 4.479 0 1 JIAF CC(C[C@H](C)[C@@H](C)C(C)C)=C1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356808658 ZAWUHFQZJQTSMU-WNRRAYJGSA-N 478.714 4.052 0 1 JIAF CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 61895463 AXEUECATROLTBH-HSZRJFAPSA-N 496.551 4.042 0 3 JIAF COc1ccc(OCCN2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)c3cnccn3)CC2)cc1 61905793 KDYUHXYKELMSQF-RUZDIDTESA-N 480.996 4.135 0 3 JIAF COc1ccc(CN2C(=O)[C@@H](CC(=O)NCc3ccco3)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1 61921653 GCUYSQUSLDNAAM-JOCHJYFZSA-N 495.620 4.263 0 3 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O 100067712 DNFJSIPZGYBGON-FSWQPBRUSA-N 468.546 4.364 0 3 JIAF in-vitro CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCCN1CCCC1 4054200 HLYGXGDTVAVUKE-VWNXMTODSA-N 455.986 4.433 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4153169 MAGJVKHKMSBPBW-XNMGPUDCSA-N 477.605 4.429 0 1 JIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4206201 AHFUFXBHJXAMQJ-LPLGYCIKSA-N 494.817 4.269 0 1 JIAF COc1cc2ncnc(N3CCN(C(=S)Nc4ccc(C(C)C)cc4)CC3)c2cc1OC 13474816 NGLVEDVJUSTABP-UHFFFAOYSA-N 451.596 4.289 0 1 JIAF COc1cc(OC)nc(O[C@H](C(=O)O)C(Oc2ccccc2)(c2ccccc2)c2ccccc2)n1 13756049 FMKPVIZIITXJDD-XMMPIXPASA-N 472.497 4.349 0 1 JIAF O=c1c2cccn2c2ccc(Cl)cc2n1CCNC(=S)Nc1ccc(Br)cn1 13861548 NORGAKNCZQAZKT-UHFFFAOYSA-N 476.787 4.052 0 1 JIAF COc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCOCC1 28527274 YLNXGJBCWKMMCY-UHFFFAOYSA-N 466.365 4.160 0 1 JIAF CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C2CC2)CC1 40935228 NHHQYRXTLMSJAV-UHFFFAOYSA-N 467.520 4.039 0 1 JIAF OCCN1[C@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 45254866 OTXSLTBIOFQJDD-IHWFROFDSA-N 465.561 4.037 0 1 JIAF Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2C2CC2)cn1 71329240 SVIZILSXAQTEQC-UHFFFAOYSA-N 493.575 4.069 0 1 JIAF O=S(=O)(CC1=NCCS1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1 72118536 QNLVOBJQRDNEEE-OALUTQOASA-N 455.388 4.398 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1ccccc1F)C2 72124988 KYMTURMJKPIJCE-WTOJCKNJSA-N 466.460 4.197 0 1 JIAF CCCCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084565 NFYNHXDMTXGZOB-FQEVSTJZSA-N 481.574 4.018 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95702144 YXVUURBIIVURJU-DGUDUIIESA-N 495.570 4.379 0 1 JIAF O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2 100637025 PPGCVKUIEKKXMV-OYRHEFFESA-N 477.605 4.337 0 1 JIAF COc1ccccc1N1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccncc2)CC1 103168504 WTGLUOYAZNUJRT-VAWYXSNFSA-N 465.557 4.305 0 1 JIAF CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@]3(CCNC3)C2)cc1 118258183 KBFIWNFHXCNCKT-VABKMULXSA-N 481.445 4.127 0 1 JIAF Cc1ccnc(Cl)c1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1cccc(O)c1)CC2 165859855 IYKFEFRVCIHISB-UHFFFAOYSA-N 473.920 4.052 0 1 JIAF CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCNCC3)c2n1 223247870 GMQHFTHVKUIAEO-UHFFFAOYSA-N 490.011 4.309 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)/C=C/SC)[C@H](C)[C@]21C 257590405 WAJCGTCCWFRXDF-LDKCBWPZSA-N 478.607 4.325 0 1 JIAF endogenous,in-man CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cccc(C(=O)O)c1 261101174 GITALEQGUYRJGX-UHFFFAOYSA-N 483.521 4.296 0 1 JIAF CCOCCC1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)CC1 261153323 PIZAEPGODGBEAK-UHFFFAOYSA-N 466.582 4.229 0 1 JIAF Cc1ccc(Sc2ccccc2[C@@]23O[C@@](C)([C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]42)N(C)C3=O)cc1 299814926 YTMYXIYWLLLPAD-PTRUDAKASA-N 484.577 4.366 0 1 JIAF CN1CCC[C@@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 299884266 STUJYNCISMSXBA-RTWAWAEBSA-N 484.021 4.442 0 1 JIAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586930919 VRFBGMMVLCLYMH-UHFFFAOYSA-N 450.545 4.374 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(C)ccnc5[nH]4)c3c2)cc1 586953091 MSRQBEJNXCWLFE-UHFFFAOYSA-N 475.530 4.387 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)OC(C)(C)C)n3)[nH]c2c1 587020233 IWMHWFSGOFCMDB-UHFFFAOYSA-N 465.601 4.036 0 1 JIAF Clc1ncc(I)c2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587042337 SIEHFRNTPHVTMC-NEPJUHHUSA-N 456.740 4.162 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2c1 587224328 RRCJVMWLRCUNOX-HSZRJFAPSA-N 462.575 4.113 0 1 JIAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)N(Cc1ncon1)c1ccc(Br)cc12 587497155 KTKPAAKQFVJMOR-QHCPKHFHSA-N 480.318 4.118 0 1 JIAF CCOc1ccc(-c2nn(C(=O)Cn3cc(Cl)c(C)n3)c(=O)c3ccccc23)cc1OCC 587669011 QBUGWCHSXSUGAI-UHFFFAOYSA-N 466.925 4.360 0 1 JIAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587773062 IXROMMFTAFQXJM-DMURTYQPSA-N 497.405 4.279 0 1 JIAF COc1cccc([C@@]2(c3cc(Cl)ccc3Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)n1 963475037 ZMPQKPQAWZODFT-GAJHUEQPSA-N 459.329 4.302 0 1 JIAF Cc1ccc([C@@]2(c3ccc(C4OCCO4)s3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963513271 ZYEDFJUSLHWHQC-BVZFJXPGSA-N 451.544 4.007 0 1 JIAF CC(=O)c1ccc(N(Cc2cn(-c3ccccc3F)nn2)S(=O)(=O)c2ccccc2)cc1 1772606137 SAMOFROPCMZCGA-UHFFFAOYSA-N 450.495 4.005 0 1 JIAF COc1ccc(C(=O)c2ncnc3cc(OC)c(OCCN=c4[nH]c5ccccc5s4)cc23)cc1 1857556865 NADQOJJTSJJHBI-UHFFFAOYSA-N 486.553 4.401 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3n2)cc1Cl 1857585535 DTWVXWGAUGRXSD-UHFFFAOYSA-N 460.918 4.135 0 1 JIAF O=C1NC(=O)/C(=C\c2ccc(OCc3nc4ccccc4c(=O)n3-c3ccccc3)cc2)S1 1857652408 WGGNBIVZVDMBLY-KGENOOAVSA-N 455.495 4.289 0 1 JIAF Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(Cc3cccnc3)CC2)cc1 1857767727 YPKBHUPUBJEVDE-UHFFFAOYSA-N 477.659 4.252 0 1 JIAF O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cc(-c2cn3c(n2)CCC3)ccc1N1CCOCC1 1857774379 OIGLFJGNJOWHFL-UHFFFAOYSA-N 485.415 4.499 0 1 JIAF CC(=O)OCC=C(C)CC[C@@H]1C(C)=CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)C[C@H](O)C[C@]12C 2356643524 VUCSNLWVUZEZFP-JXPBMYTPSA-N 464.599 4.434 0 1 JIAF COC(=O)[C@H]1C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)OC(C)(C)C 2356809031 AMVDDZNEHWMODH-GAJHUEQPSA-N 480.561 4.324 0 1 JIAF Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCn2c1nc1ccccc12)c1ccc(C(C)C)cc1 6530949 ZNGTVMOYJHVRLI-UHFFFAOYSA-N 493.589 4.007 0 3 JIAF aggregator COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1 36387250 CSJGULNFOBLYTD-PUWQJRQGSA-N 470.525 4.404 0 3 JIAF Cn1c(=O)c2cc(NC(=O)CCc3cccnc3)ccc2n1Cc1cccc(C(F)(F)F)c1 61908203 LQICZFCCISOXEN-UHFFFAOYSA-N 454.452 4.373 0 3 JIAF CCc1ccc(C2=NN(S(=O)(=O)c3ccc(I)cc3)CCC2)cc1 13557094 CRZALIPYXSKRBL-UHFFFAOYSA-N 454.333 4.042 0 1 JIAF CS(=O)(=O)c1ccc(-c2cc(C(=O)CCCCCO[N+](=O)[O-])nn2C2CCCCC2)cc1 13560527 MKWRXTFMPJFFMS-UHFFFAOYSA-N 463.556 4.410 0 1 JIAF N[C@@H](CC1CCCCC1)[P@](=O)(O)C/C(=C/c1ccccc1I)C(=O)O 27108329 OLHWQVPJGARNPZ-JBXOJTMHSA-N 477.279 4.285 0 1 JIAF COc1ccc(C)c(O[C@@H](CCN2CCC(n3c(=O)n(CCO)c4ccccc43)CC2)C(C)C)c1 28874835 HMGPFWIOSDLAJS-SANMLTNESA-N 481.637 4.243 0 1 JIAF CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21)C(=O)C1CCCCC1 29125595 KKIDZODAZXAOHL-UHFFFAOYSA-N 452.986 4.497 0 1 JIAF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3Cl)C2)c(OC)c1 40395701 WRKPADYKMMEJIO-QFIPXVFZSA-N 471.966 4.360 0 1 JIAF CC[C@@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)c1ccccc1 40914967 JFVKHSZMAXYNAF-ZSDOYJHQSA-N 464.436 4.384 0 1 JIAF C[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCCC1 45187605 FCSVIIYVFJTYBY-HNNXBMFYSA-N 464.393 4.086 0 1 JIAF CN(C)CC1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1 72176298 UXZOCCSROTXLOC-HSZRJFAPSA-N 476.448 4.064 0 1 JIAF Cn1c(-c2noc(C3CCN(C(=O)NCC4(N5CCCCC5)CCCC4)CC3)n2)nc2ccccc21 72178832 OKLWKKXSYJEBCN-UHFFFAOYSA-N 491.640 4.311 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCCCC3)cs2)c1 82080895 XFLOLYNDHJFVLA-JOCHJYFZSA-N 479.602 4.181 0 1 JIAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCCOc3ccccc3)C2)C1=O 82155339 BUNKDSQIDUTCFQ-FGZHOGPDSA-N 478.589 4.314 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198366 DIGAFCZDKITFLP-AZHFGBLPSA-N 492.660 4.329 0 1 JIAF CC[C@@H]1Cn2c(c(NCc3cccc(OC)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207329 IMDNQPUFFCCHEN-OAQYLSRUSA-N 456.546 4.036 0 1 JIAF COC(=O)[C@H](O)[C@H]1C(C)(C)C[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O 95486132 XAZOKOWJEAPZOT-QLKBSLPCSA-N 470.562 4.012 0 1 JIAF biogenic,in-vitro FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cccc(N5CCNCC5)c4)n3n2)c1 95604230 PKGPUOBBFPSVPX-UHFFFAOYSA-N 456.497 4.371 0 1 JIAF CC(C)[C@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C 95678722 RFSXMDVZFWHRJB-RRHHDSEZSA-N 495.664 4.397 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C 95690557 QPDYUGYUVJBCGY-MHPIHPPYSA-N 485.600 4.294 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3)c1 95878857 RRFOQXNARJTCOZ-CVJWPJSTSA-N 464.587 4.209 0 1 JIAF CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1CC(=O)N(Cc2ccccc2)C(=O)N1CC[C@H](C)CC(C)C 98085324 SYPCCKLNGQZYBA-OXONCRMOSA-N 488.625 4.173 0 1 JIAF O=C(CN1C[C@@H]2C[C@@H]1CN2Cc1ccc(C(=O)O)cc1)Nc1ccc(Oc2ccccc2)cc1 101180124 VIYGBZAOAVYCRL-XZOQPEGZSA-N 457.530 4.074 0 1 JIAF COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCC[C@](C)(O)C5)ccc4c3c2)cc1F 113145218 XKSGHADHPOVACR-MHZLTWQESA-N 475.520 4.222 0 1 JIAF O=C(O)C[C@H]1CC[C@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1 116600588 KCEBLEVIKCWQMU-JNSHFYNHSA-N 473.436 4.151 0 1 JIAF CCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)c(N)cc2F)c1 139790122 NLKQVIFMDOOBRW-ZTWLPKFNSA-N 497.546 4.001 0 1 JIAF O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cn1 167725774 BNRLEARACNMGQQ-FQEVSTJZSA-N 463.822 4.347 0 1 JIAF O=C(CN1C[C@H]2C[C@H]1CN2Cc1ccc(C(=O)O)cc1)Nc1ccc(Oc2ccccc2)cc1 169293549 VIYGBZAOAVYCRL-PKTZIBPZSA-N 457.530 4.074 0 1 JIAF Cc1ccc(-n2nc([C@@H]3CCCN(Cc4ccccn4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204765841 UVKXHJNSIWZCPR-OAQYLSRUSA-N 492.587 4.250 0 1 JIAF O=C(O)c1ccc(NC(=O)[C@H](Oc2ccc(Cl)cc2)c2ccc(S(=O)(=O)C3CC3)cc2)nc1 205608413 VICKYXCTCGJETM-OAQYLSRUSA-N 486.933 4.128 0 1 JIAF O=c1ccc2cc(S(=O)(=O)Nc3ccon3)ccc2n1[C@@H]1CC[C@@H](c2cccc(F)c2)C1 221881644 VXILAPYYPKTRQF-VQIMIIECSA-N 453.495 4.438 0 1 JIAF COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1CC[C@H](C)COC(C)=O 238782084 LCCFCQCLZJVEJV-ZDUSSCGKSA-N 472.490 4.029 0 1 JIAF Cn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cc(C(=O)Nc3nc(CC(=O)O)cs3)ccc21 299858992 UXLQUNFCUGTEIN-UHFFFAOYSA-N 489.962 4.000 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 299878358 IXCSVZSRFLCWBA-AKFKNWHVSA-N 453.970 4.292 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC 299880760 MUZWGJRZRGTKKP-DSMCRSQUSA-N 471.550 4.499 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)[C@H](C)C1 473135955 LQYKIFSYTKMCJG-CYBMUJFWSA-N 459.909 4.309 0 1 JIAF Cc1cc(Br)c2[nH]c(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 586941989 QAELIIFKYYTKFA-UHFFFAOYSA-N 473.396 4.332 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc(F)cc(F)c5O)[nH]c4c3)cc2)CC1 587133809 BEBKFFIFDQIYOA-UHFFFAOYSA-N 491.542 4.256 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(NC(=O)c3c(Br)cnn3C)cc1)O2 587375030 BGLJAFLDXDIHES-QFIPXVFZSA-N 469.339 4.206 0 1 JIAF CC(=O)C[C@H](c1ccc(O)cc1)[C@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587408714 NYYVHJJEXRNWLD-ATVOGRQSSA-N 471.509 4.442 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C2(CCC(OC)CC2)NC(=O)[C@@]1(O)c1cc(C)ccc1C 587485756 QTGFXLUWMDJCCD-XTNRTCNPSA-N 493.600 4.011 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588450 KRFHMPMJAVRLTF-KCWPFWIISA-N 471.465 4.253 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]32)N1 587840594 ZXUHFNFBNGBYJA-AFQXCGIFSA-N 488.353 4.341 0 1 JIAF c1ccc(-c2csc3nc(N4CCC(COCCN5C[C@H]6C[C@H]5CO6)CC4)ncc23)cc1 653681053 VZKXKBNHLRABIT-LEWJYISDSA-N 450.608 4.064 0 1 JIAF COc1cc2c(cc1OC)[C@@](C)(CC(=O)N(C(=O)CC(C)=O)c1ccccc1C)N(C)[C@@H](C)C2 962622200 JOFXUOFHQJJKJM-XRHLQHRESA-N 466.578 4.033 0 1 JIAF CSc1ccccc1[C@]1(c2ccc(CN3CCOCC3)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962926563 XIAKIKVJEGVQRT-LBNVMWSVSA-N 492.616 4.271 0 1 JIAF Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1F)nn2C[C@H]1CCCN1C(=O)C1CC1 1772593272 ACJFUHSOHKFGOI-QGZVFWFLSA-N 472.524 4.408 0 1 JIAF CN(C)C(=O)CN1[C@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@H]1CCC2 1772629607 AZYCWIPHIQTHDJ-RTBURBONSA-N 459.569 4.417 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@H](C(C(C)=O)C(C)=O)[C@H]2C(C)=O)C1 1857622125 WWSXFPXFVRGNOL-UYDHXKLFSA-N 472.622 4.365 0 1 JIAF CCOc1ccc(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)c(Cl)c1 1911573457 CKUPVWMDKZJWMT-UHFFFAOYSA-N 488.013 4.058 0 1 JIAF C[C@]1(O)CCN(C(=O)c2ccccc2F)[C@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356473271 ZPFUFBZEECLCLO-DPLHUUCSSA-N 456.514 4.163 0 1 JIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2[C@@H](O)C[C@H]2[C@H]3[C@](C)(CC[C@@]21C)[C@@H](O)C[C@@]3(O)C(C)(C)O 2356650816 RYBVPBNFSNLVFT-GMFNFINGSA-N 490.725 4.484 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)OC(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O 2356754931 VEJVXWRKZWKOGF-CTGFTMKSSA-N 484.545 4.091 0 1 JIAF CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3[C@H](O)C[C@]12C 2356864752 VZDBMQMIVSWQRY-DFZZBHCDSA-N 492.741 4.444 0 1 JIAF O=C(OCCCc1ccc(Br)cc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1 13441792 WDRPFBCKFKRBOX-NRFANRHFSA-N 480.424 4.309 0 1 JIAF CCOc1ccc2c(c1)[C@H](SCC(=O)N1CCN(c3ncccn3)CC1)CC1(CCCCC1)O2 20280070 NBNMBPCBIUOQHJ-HSZRJFAPSA-N 482.650 4.484 0 1 JIAF COc1cc2c(cc1OCCCCCNC(=O)c1cc3ccccc3[nH]1)N=C[C@@H]1CCCN1C2=O 28570124 GBMDCECTAXDXJM-IBGZPJMESA-N 474.561 4.476 0 1 JIAF COc1cc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)N=C4O)cc32)cc(OC)c1 28883331 ITBGVLAHZWSQFP-GRSHGNNSSA-N 456.545 4.001 0 1 JIAF O=C(O)Cn1nc2c(c(Cc3nc4cc(C(F)(F)F)ccc4s3)c1=O)CCc1ccccc1-2 29559496 WDSIURMLIZMUHJ-UHFFFAOYSA-N 471.460 4.313 0 1 JIAF CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C 36338482 SENGWVUFOJLNFP-PQPHXWQISA-N 480.730 4.132 0 1 JIAF in-vivo COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](OC(C)=O)C[C@H]3c2ccccc2)cc1 40918771 CGFKKPRGWNMNFP-CEYYOHNYSA-N 476.525 4.307 0 1 JIAF CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1 66074002 AHGWRVSBIUYYIH-SFHVURJKSA-N 490.479 4.313 0 1 JIAF O=C(N[C@@H](COCc1ccccc1)C(=O)NCc1ccco1)c1csc(Nc2ccccc2)n1 82085968 VILSZEWNSWUPDE-NRFANRHFSA-N 476.558 4.111 0 1 JIAF CN(CCCNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC(C)(C)O2)c1ccccc1 82174395 BCHFTYQBPUXZBX-VWLOTQADSA-N 492.664 4.147 0 1 JIAF COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 82180431 JVFHAGXHYZRLCT-VWLOTQADSA-N 485.669 4.314 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1N1C[C@H](C)N[C@H](C)C1 95598596 VKYHCEFZJNQFAX-KDURUIRLSA-N 467.591 4.475 0 1 JIAF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)NC1=S 103229540 XVCWJLSUHCVSKU-HJDVLLJCSA-N 452.919 4.354 0 1 JIAF COCCCOC1CCC2(CC1)Cc1ccc(-c3cccc(OC)c3)cc1[C@]21N=C(N)N(C)O1 141797771 RYYVKIQCTNVSSO-IOQAHRNWSA-N 465.594 4.245 0 1 JIAF COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1ccc(S(C)(=O)=O)cc1 146946494 SARRLMZCRQWBDW-ZDUSSCGKSA-N 471.970 4.145 0 1 JIAF CCOC(=O)N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC)cc2[C@@H]1Cc1cccc(Cl)c1 199767346 FWAWHSQIWVHPGT-GOTSBHOMSA-N 495.041 4.045 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1 221667982 UGMWZDGPRLEDLZ-GLKRBJQHSA-N 464.309 4.318 0 1 JIAF Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)s1 224416674 LGDQUBVYJBFBTC-OAHLLOKOSA-N 464.469 4.235 0 1 JIAF CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@@]2(C)CC[C@H]1[C@]12COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)O 238777537 NLNLACOJSWLNHE-YRWZTFLMSA-N 472.534 4.202 0 1 JIAF Cc1cc2nc(O)c3cnn(CC4CC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1 261173988 UKPGMUBNNLNLJD-HNNXBMFYSA-N 475.515 4.107 0 1 JIAF CN1CCC[C@H]1COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 299874776 BXWXUTLXACRTGE-GMAHTHKFSA-N 495.670 4.479 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2cc1OC 586957647 CSUQUSXAALCYNE-JHVJFLLYSA-N 469.563 4.053 0 1 JIAF Cc1ccc(-c2nnc(SCc3nc4cc(Br)cc(C(=O)O)c4[nH]3)n2C)cc1 586965016 HSDLUPLALLYAAW-UHFFFAOYSA-N 458.341 4.420 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1 587000260 HSWAFEGTTGQGQF-KRWDZBQOSA-N 490.427 4.080 0 1 JIAF Brc1cc(/C=C\c2nc3cc(I)cnc3[nH]2)cc2c1OCCO2 587002507 VPHXTBNMUIHDQD-UPHRSURJSA-N 484.091 4.267 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C(C[C@@H]5CCCN5)=C(F)F)[nH]c4c3)cc2)CC1 587089069 XIHYFJZDCGLHHR-NRFANRHFSA-N 494.590 4.312 0 1 JIAF O=C(c1ccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1)N1CCN(CCO)CC1 587094821 IOVRELHKIQTKKC-UHFFFAOYSA-N 486.416 4.018 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2nc(Cl)nc(C(F)(F)F)c2[nH]1 587180648 IZIOBHUCJHXOBI-YFKPBYRVSA-N 470.624 4.464 0 1 JIAF CCOC(=O)c1nn(C)c2c1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344139 VZJIIYWGEBBICN-NLFFAJNJSA-N 450.466 4.032 0 1 JIAF Cc1cccc(C(=O)[C@]2(c3ccc4ncnn4c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587346749 NBDHZINZXKFZIL-LBNVMWSVSA-N 494.482 4.415 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cn4ccc(C)cc4n3)c(=O)c3ccccc23)c(O)c1 587667010 FUGBIYWMJIGJNI-UHFFFAOYSA-N 467.529 4.260 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CCn3nc(C)cc3C)c(=O)c3ccccc23)c(O)c1 587667918 VFTFSMYJFQUMQR-UHFFFAOYSA-N 459.550 4.159 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587685097 XKJPOAOYCWFIMS-YBTHPKLGSA-N 499.174 4.261 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC/C2=C/N(C)C)N1 587771040 UZDXAKXKXMTXRK-PMIXRGMFSA-N 468.411 4.404 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587836363 TUBQXULUQXWDHE-QKVFXAPYSA-N 450.304 4.048 0 1 JIAF C[C@H]1CN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)C[C@@H](C)O1 653866629 OLLOVPYJXBHDTQ-PHIMTYICSA-N 492.356 4.280 0 1 JIAF CCC[C@@]1(c2cc3cccc(OC)c3oc2=O)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962635033 NWGQNELTLYEGPT-FDDCHVKYSA-N 477.435 4.343 0 1 JIAF Nc1cccc2c1[C@]1(C[C@H]2O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963005069 GJYKDIUXNQZRAE-OREGWCPLSA-N 487.943 4.236 0 1 JIAF COc1ccc(Cn2cccc2[C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963135058 CXNUZEUZYFAQTD-PMACEKPBSA-N 469.563 4.337 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2C2(CCN(c3ncnc4sccc34)CC2)N1 963172026 CHOVNGKNBADJDE-AWEZNQCLSA-N 482.915 4.458 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)Cn1cnc2sc3c(c2c1=O)CCCCC3 963613576 UZGQZRYAFYFVPY-ODCWNRFASA-N 453.608 4.194 0 1 JIAF COC(=O)N1CCN(C(=O)c2cccc(-c3ccco3)c2)C[C@H]1C(=O)Nc1ccc(Cl)cc1 1772576740 QHIDYZFVKFMLKG-FQEVSTJZSA-N 467.909 4.132 0 1 JIAF O=C(NCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F 1772581305 ZBWWBCWKEBYIDX-UNMCSNQZSA-N 462.521 4.257 0 1 JIAF Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(N(C)C)cc1)n2CCN1CCOCC1 1772639483 HWSVSBNPYWADIN-UHFFFAOYSA-N 473.621 4.492 0 1 JIAF N=c1[nH][nH]c(=NCc2c(Cl)cccc2Oc2ccc(Br)cc2Br)[nH]1 1857567364 GWTJKNNASDLLRA-UHFFFAOYSA-N 473.556 4.222 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CCCN(c5ncccn5)CC4)cc3n2)cc1Cl 1857593238 MDLJZOZABYQONB-UHFFFAOYSA-N 464.957 4.179 0 1 JIAF CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)o2)N(C)C(=O)N[C@@H]1c1ccccc1 1857765013 RQBZWMSHKBAQTG-LJQANCHMSA-N 450.520 4.042 0 1 JIAF CC(=O)OCC=C(C)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)C[C@H](O)C[C@@]2(C)COC(=O)CCC(=O)O 2356643527 VUCSNLWVUZEZFP-QYGAUKOWSA-N 464.599 4.434 0 1 JIAF COc1ccc(N2C[C@H](CSC)[C@@H](CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 61923602 DWAUCVLKKHOKBW-AUUYWEPGSA-N 463.397 4.429 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4296767 LTWRAMMDOXPQIE-NNTZPNAXSA-N 460.933 4.389 0 1 JIAF Cn1ccc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 13493003 DVICNJMXCZEIQX-UHFFFAOYSA-N 486.595 4.375 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(O[C@H](C(=O)O)c4ccccc4)cc3)cc2n(CCC)c1=O 13679004 ROEPPLWZZCOTGQ-QHCPKHFHSA-N 461.518 4.183 0 1 JIAF CC1(C)CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O 27206189 RYQPJXOPUYSISP-JOCHJYFZSA-N 462.590 4.478 0 1 JIAF CC(C)CNC(=O)[C@H]1S[C@H](c2cccc(C(F)(F)F)c2)N(CCc2ccccn2)C1=O 28819491 DDDWAAYRNIUNPE-WIYYLYMNSA-N 451.514 4.058 0 1 JIAF Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3cccc(Cl)c3C)ccc2n1 40395600 SBXVCXRYKFSPDQ-UHFFFAOYSA-N 481.000 4.335 0 1 JIAF NC(=S)N1N=C(c2ccc(Br)c(Br)c2)C[C@H]1c1ccc(O)cc1 53314143 YXHJKERWOOIPRU-HNNXBMFYSA-N 455.175 4.312 0 1 JIAF O=C1N(CCCN2CCOCC2)CCC12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)CC2 64527469 LICQROSFHIUDQK-UHFFFAOYSA-N 483.603 4.091 0 1 JIAF CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccccc4F)CC3)n2)c1C 72107134 OBPYTQFWLKNKCZ-UHFFFAOYSA-N 450.518 4.207 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(C(F)(F)F)c3c2)c1F 72141459 UCSSRKIOWLGWBU-UHFFFAOYSA-N 462.400 4.264 0 1 JIAF CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C 95662649 RFSXMDVZFWHRJB-XAYSYOTPSA-N 495.664 4.397 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@H](C)NC[C@H]1C 95687637 SPDOCRXYVWWQQN-VVBPWWLESA-N 474.989 4.078 0 1 JIAF COc1cccc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c1C 103030255 JXXRMCOYDPMQEY-ZEQRLZLVSA-N 484.600 4.258 0 1 JIAF NC1(c2ccc(-c3nc4nc(OCCN5CCCC5=O)ccn4c3-c3ccccc3)cc2)CCC1 113659102 FJZWNBISHWDALI-UHFFFAOYSA-N 467.573 4.402 0 1 JIAF CN(C)C(=O)CCCOc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144846161 HJQHZDYUZMDNHT-HSZRJFAPSA-N 459.468 4.113 0 1 JIAF CN(C)C(=O)c1cccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)c1 146376284 JTDJYGRQISPLBM-UHFFFAOYSA-N 493.677 4.389 0 1 JIAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@@H](O)C3=C([C@H](O)OC3=O)[C@@]12C 197244020 RGURHVHMFJDSOE-WECKTULJSA-N 460.611 4.130 0 1 JIAF CSc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc1N1CCOCC1 205767454 VWIULKZZEATOFH-UHFFFAOYSA-N 465.535 4.044 0 1 JIAF COc1ccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)cn1 210652636 LYMWWKAMOAADAI-UHFFFAOYSA-N 450.583 4.003 0 1 JIAF COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NCc2ccccc2)cc1Cl 211323217 QFAMNDUERIPOEM-OALUTQOASA-N 463.969 4.137 0 1 JIAF CC(=O)n1cc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 219204971 OIUQYHJHUNOZMK-NRFANRHFSA-N 473.451 4.372 0 1 JIAF CCN1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C[C@@H]1C(F)(F)F 221624085 ZQWKDXJJJNQPEE-JOCHJYFZSA-N 460.475 4.208 0 1 JIAF COC(=O)c1ccccc1C[C@]1(C(=O)OC)C=C[C@@H](C)[C@H](c2ccccc2)N1C(=O)C(F)(F)F 254045148 DUISITMLSSIDRX-MYRUOYEDSA-N 475.463 4.266 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1 299876853 GJCFTRSLTOPXHQ-XWAJMFIASA-N 457.523 4.109 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 299879502 KUBPSBWPEJNMGO-SFLYRZDNSA-N 479.577 4.303 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299887566 ZBOXRGIXWKYXDR-VMRKRFJUSA-N 489.956 4.262 0 1 JIAF CC[C@@H]1OCCC[C@@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586914590 WONYABOIIDYPDP-YJBOKZPZSA-N 472.528 4.158 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(Br)nc3[nH]2)c1 586928513 DOBSLERQLAVKRE-UHFFFAOYSA-N 492.443 4.408 0 1 JIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Br)c(F)cc2[nH]1 586952818 ICERJRMOZQCJLS-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1 587142160 LMKNHQLMJSYGBC-UHFFFAOYSA-N 476.327 4.358 0 1 JIAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556073 NLTJBRFWNDHCTB-DENIHFKCSA-N 459.376 4.226 0 1 JIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCOC(C)=O 587595222 KGBBXHJFIACSAC-DHLKQENFSA-N 450.443 4.046 0 1 JIAF COC(=O)c1cc(Br)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)[nH]1 587683124 VKTGORFFBDQHSZ-CQLKUDPESA-N 460.141 4.263 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)([C@H]2CN(C)CCO2)N1 587697576 HEUDEPMWVSSAAK-OBVPDXSSSA-N 453.783 4.350 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587704487 UXERVDLINGUAIT-YBTHPKLGSA-N 454.723 4.417 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(F)ccc(Br)c12 587727468 CUGQZAGBUQNHDI-IWEMQMMOSA-N 458.100 4.220 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)c(S(N)(=O)=O)c2)(C2CC2)N1 587840110 JMOJHVWUQBDMBM-GIGQVBGESA-N 473.795 4.077 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)o2)cc1 587842649 VISYBPXSHTVFSA-LAJNKCICSA-N 479.371 4.380 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CN1CCN(C(=O)c2ccccc2)CC1 587860244 RWEZLUDIWKYPTD-UHFFFAOYSA-N 487.387 4.354 0 1 JIAF CCOC(=O)[C@H](C)[C@@H](C(C)=O)[C@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961747788 HSTVUFLUBHEYBF-LVARUYSCSA-N 458.599 4.458 0 1 JIAF CCOC(=O)CC(=O)C[C@H]1C(=O)CC(C)(C)C[C@]12c1ccsc1CCN2Cc1cccn1C 962396061 DXYFCTWCFBSPSD-LVXARBLLSA-N 470.635 4.258 0 1 JIAF COc1cccc(C(=O)NC[C@@H](c2cnc(C(F)(F)F)nc2)N2CCC(F)(F)CC2)c1Cl 1772637519 CDVMQTMWWHAWGZ-AWEZNQCLSA-N 478.849 4.360 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](C)C(=O)O)C3=O)C[C@@H]1O 2356719572 BOUSMZVXESTZFC-CGSPVCNISA-N 457.567 4.349 0 1 JIAF COC(=O)C1=C(C)N(C)C(NCc2ccc3c(c2)OCO3)=N[C@H]1c1cccc(C(F)(F)F)c1 199422931 LWYAAEVAPAPEHX-FQEVSTJZSA-N 461.440 4.013 0 3 JIAF CN1CCC=C(c2nsnc2SCCCCSc2nsnc2C2=CCCN(C)C2)C1 1536412 FZJWOIXDECHTKC-UHFFFAOYSA-N 480.754 4.492 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4310540 OENVZUYCCMFAAL-YMSRPXOMSA-N 468.594 4.438 0 1 JIAF CCOC(=O)C1=C(C(=O)OCC)[C@H]2c3ccccc3C=CN2C(C(=O)OCC)=C(SC)S1 5845452 KMJKZQNNWZIPJR-QGZVFWFLSA-N 475.588 4.236 0 1 JIAF CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)C1 11977728 YGZAHIJJSIMQDV-OAQYLSRUSA-N 485.588 4.111 0 1 JIAF COc1ccccc1N1CCN(CN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1 13782624 DXJGVJWQCJZBOK-UHFFFAOYSA-N 467.569 4.036 0 1 JIAF CN(C)CCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2NCC(F)(F)F)c(F)c1 13981130 UYUJACMPNPNLMY-UHFFFAOYSA-N 464.826 4.028 0 1 JIAF COc1c2c(cc3occc13)O[C@@]1(C)[C@@H](C2=O)[C@H]2c3c(cc4oc(C)cc(=O)c4c3OC)O[C@H]21 14657322 ULDJWIXKVBYNMQ-ZEZQGNGESA-N 460.438 4.373 0 1 JIAF biogenic CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cc5ccccc5o4)n[nH]c2-3)C(=O)O1 28949247 DUCANNKJJUUOIF-IBGZPJMESA-N 456.502 4.440 0 1 JIAF Cc1cccc(Cl)c1S(=O)(=O)N1CCC(N2CC[C@@](O)(c3ccc(Cl)cc3)C2)CC1 29126027 GACIWXWCIPVUAH-QFIPXVFZSA-N 469.434 4.048 0 1 JIAF C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nccn2C)c1 29129588 FLHWJOBAIDQWDE-FZOAFFARSA-N 479.600 4.399 0 1 JIAF O=C(NCc1cccc2cc(CN3CCOCC3)cnc12)c1ccc(-c2ccc(F)cc2)nc1 40567912 ANSMNWSPUJNZNM-UHFFFAOYSA-N 456.521 4.198 0 1 JIAF COC(=O)c1cc(F)ccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66078745 ZXRWVXHTXWWDBX-UHFFFAOYSA-N 464.401 4.076 0 1 JIAF CCCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1 72112349 CSXDCXKRVCLDQH-UHFFFAOYSA-N 493.652 4.429 0 1 JIAF O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cc(Cl)ccc1Cl 95557748 DAGLTSXJYHDYLM-HNNXBMFYSA-N 454.697 4.072 0 1 JIAF COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@H]2C)ccc1Cl 95582170 IVKFQLKYENCRSP-LLVKDONJSA-N 465.303 4.263 0 1 JIAF CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)C)c1 95592999 VUQPOVQGWVJMTG-LOSJGSFVSA-N 467.654 4.039 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C 95692363 WJKSFTDVZIMVMK-PONJGIIJSA-N 474.989 4.078 0 1 JIAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CC5CCOCC5)C[C@@H]34)cc2)c1 95873324 LJBOXLNBDHZCTK-UPRLRBBYSA-N 450.623 4.013 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95873697 RAWZOMADNBLKCK-TWJOJJKGSA-N 478.543 4.483 0 1 JIAF CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 101141361 XYKPUZDBFYADTM-BNSXOKBISA-N 472.629 4.140 0 1 JIAF CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CC2)CC1 101642745 ANLGSZHSYWTWCO-TZRRMPRUSA-N 486.031 4.227 0 1 JIAF COc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)c(OC)c1OC 104075877 MMWYXBCUHXKTEE-BTYIYWSLSA-N 457.523 4.243 0 1 JIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)c(F)c1)[C@H](NCC)CC2 142207426 QHLBSJKIURKQQQ-WIOPSUGQSA-N 464.622 4.477 0 1 JIAF CC(C)Oc1cc(-c2cc(C3CCN(C4COC4)CC3)n([C@H]3CCC(F)(F)C3)n2)cnc1N 146458390 WANMPRCUUCJGPN-SFHVURJKSA-N 461.557 4.253 0 1 JIAF O=C(N[C@@]12C[C@H]1CCN(Cc1ccccc1)C2)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 147766668 FUQZSCWIRRBUBS-SKCUWOTOSA-N 462.557 4.272 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(OC)c2OC)[C@@]12C(=O)Nc1ccc(F)cc12 169327882 ZCJTXBAFYCPGNB-NLJOTIRTSA-N 492.503 4.158 0 1 JIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)[C@H](O)c3ccccc3Cl)c2)CC1 210702229 OSOQJBCTUHQVMP-JOCHJYFZSA-N 458.002 4.139 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3C[C@H](O)c4ccccc43)nc1-2 586903109 NKFOKNFZFSQYJL-ICSRJNTNSA-N 492.518 4.055 0 1 JIAF CC(C)(C)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 586944404 QBGBSGLWCGQZCJ-UHFFFAOYSA-N 489.041 4.472 0 1 JIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)nc2n1 587115125 OJTIAAGKJMEYOC-UHFFFAOYSA-N 498.556 4.279 0 1 JIAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c(I)cnc(Cl)c2[nH]1 587175922 YGMYDNACMXFGAV-LLVKDONJSA-N 455.662 4.079 0 1 JIAF Cc1cc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2cc1Br 587183839 JMMGMSXPXKEJRW-ZDUSSCGKSA-N 456.125 4.481 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342396 DVJVDRPDMMVMPJ-ZVUIFXONSA-N 499.535 4.449 0 1 JIAF CC(C)([C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)N1CCN(Cc2ccccc2)CC1 587595014 OCMLGGVOSNLYPL-RPLLCQBOSA-N 458.558 4.319 0 1 JIAF C[C@]1(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606938 JQFHLYVHGNOKIB-WIYYLYMNSA-N 480.325 4.223 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4cn(C)nc4C)on3)c(=O)c3ccccc23)c(O)c1 587667460 JQNJRISMKFZFBH-UHFFFAOYSA-N 498.543 4.001 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)c(N)c12 587744711 IDCXDBIDEBKZEP-JNDILOIQSA-N 481.321 4.239 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(O)ccc(N)c12 587748563 XQXSOXHRXLONEU-RULNZOCKSA-N 453.311 4.247 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587763123 IDUFVDKFMZCNCR-XUSGNXJCSA-N 458.331 4.493 0 1 JIAF CCOC(=O)C[C@@]1(COCc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587802626 SRSRMADSTPBSOL-QRQCRPRQSA-N 450.348 4.488 0 1 JIAF Cc1cc(O)c2c(c1)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1cc(O)cc(O)c1C2=O 587833239 MPQUMWDVRFLTJU-YDGUKXNOSA-N 484.321 4.384 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587840614 LNFJOSRUBHEATL-RBZFPXEDSA-N 455.393 4.074 0 1 JIAF CCOC(=O)CC(=O)C[C@H]1C(=O)CC(C)(C)C[C@@]12c1ccsc1CCN2Cc1cccn1C 962396060 DXYFCTWCFBSPSD-HFZDXXHNSA-N 470.635 4.258 0 1 JIAF COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2c2ccccc2)c1 1857569894 XHEVYIBWFCWGRR-AREMUKBSSA-N 469.541 4.411 0 1 JIAF O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2cc(N3C[C@@H]4CNC[C@@H]4C3)c(F)cc2c1=O 1857594413 OXTAYXIYJRZHLX-SZPZYZBQSA-N 483.543 4.210 0 1 JIAF Fc1ccc2c(c1)C[C@H](N=c1[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@@H]3CCC(F)(F)C3)[nH]1)C2 1857649047 VKNFFJYVRRTAGG-HZPDHXFCSA-N 494.443 4.114 0 1 JIAF Cn1nc(-c2ccc3c(c2)CCN3C(=O)Nc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 1857649276 CAZDOBKOIHNQDV-UHFFFAOYSA-N 453.428 4.226 0 1 JIAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@H]2[C@H]1O 2356320513 OIWBIWGVOQEUSJ-PFZMEAFQSA-N 475.630 4.478 0 1 JIAF COc1cc(CCC(=O)[C@@H]2CC[C@H]([C@@H]3CC[C@@H]4[C@H](CN[C@@H]5CC(=O)CC[C@@H]54)C3)C[C@H]2O)ccc1O 2356367482 FHDULQSBPPKQHM-KZJHGLSFSA-N 483.649 4.053 0 1 JIAF Cc1cc(=O)oc2c3c(cc(OCC(=O)N(C)C[C@@H]4CCCN5CCCC[C@@H]45)c12)OC(C)(C)CC3 2356698283 POLNJRBRJAQFIG-FPOVZHCZSA-N 482.621 4.307 0 1 JIAF CCCC=C1OC(=O)C2=C1CC[C@@H]1[C@H]3C=C4C(=O)OC(=CCCC)[C@@]4([C@@H](CCNC(=N)N)C3)[C@H]21 2356734689 KMSUNHYZEZEGPU-UFSMDDPKSA-N 465.594 4.226 0 1 JIAF COc1ccc(CNC[C@@H]2C[C@H]3CCN2C[C@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1 2356833199 IFEZRHYGEBJDIT-KTIWRFAQSA-N 459.638 4.129 0 1 JIAF CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)C1 4101450 BMSUXEZSTGFSIZ-HXUWFJFHSA-N 474.001 4.317 0 3 JIAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)c2ccc(C3CCCCC3)cc2)c1 61928303 YWZJIKAPZNZNCO-VWLOTQADSA-N 472.582 4.292 0 3 JIAF CCCc1cn(-c2ccc3c(c2)[C@]2(CC(=O)N(C)[C@@H]2c2ccccc2)C(=O)N3CC(C)C)nn1 203470876 VGZFGYZQEIUOGR-VPUSJEBWSA-N 457.578 4.064 0 3 JIAF Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccc(Br)cc3C)sc2n1 2911558 YIVMRPRGFIHAKX-UHFFFAOYSA-N 461.385 4.468 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)C1 4077334 UCKDUWYVOXWWSV-HBFSDRIKSA-N 459.930 4.150 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4081680 OHSKTXJPTVDEMU-BGWNEDDSSA-N 450.922 4.290 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H]1c1cn(C)c2ccccc12 4793307 VZEZELPJDWHRTQ-CLJLJLNGSA-N 467.525 4.134 0 1 JIAF COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC2CCOCC2)cc1 12531611 WDIYEOMOMINMGI-LSGCGUROSA-N 472.670 4.196 0 1 JIAF biogenic O=CN(O)CCCCCC(C(=O)Nc1cnc2ccccc2c1)C(=O)Nc1cnc2ccccc2c1 13588983 LVVLIGYGORJCSS-UHFFFAOYSA-N 485.544 4.384 0 1 JIAF C/C=C(\C)C(=O)O[C@@H]1c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C[C@@H]2C(=O)OC[C@H]21)OCO3 33833810 IIEOCQLKEFBZIS-QVLXASNUSA-N 496.512 4.004 0 1 JIAF biogenic,in-vitro CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1 45254363 KWXBBKJZUSKVAU-UHFFFAOYSA-N 468.989 4.011 0 1 JIAF O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N[C@@H](c1ccccc1)c1ccncc1 73224336 LJEOYPIQQKOZCH-VWLOTQADSA-N 468.561 4.002 0 1 JIAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)c3ccco3)C2)c1 82214439 LNTAWKMFIANKDA-DTMNMGFMSA-N 480.605 4.275 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C 95796367 MQFSDIHVRAKUPD-RLSLOFABSA-N 467.610 4.155 0 1 JIAF O=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(F)c(F)c(Br)c(F)c1F 96174855 KHMHPWZCDNMQKJ-UHFFFAOYSA-N 470.600 4.052 0 1 JIAF in-vitro O=C1[C@H]2[C@@H]3CCC[C@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100679349 SBJVGEUWCALWNH-NNLJWKLDSA-N 477.571 4.419 0 1 JIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2ccccc2)CCO1 114100501 PJETZGQSLQTKAL-XMMPIXPASA-N 473.013 4.387 0 1 JIAF COc1ccc(-c2ccc3ncc(C(=O)NCc4ccc(C(F)(F)F)cc4)c(=O)n3c2)cc1 169307020 AEIWCZHKUIXIBK-UHFFFAOYSA-N 453.420 4.319 0 1 JIAF C[C@H](NC(=O)N1CCC1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709667 WFHRUGIXXZVKDV-JLMWRMLUSA-N 472.536 4.250 0 1 JIAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc(C(F)(F)F)c1Cl 169712717 DAZUMWBSSONIGJ-SJORKVTESA-N 483.874 4.420 0 1 JIAF O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CCCC2)cn1 219005503 XBRXHRRXQWRKBE-UHFFFAOYSA-N 487.593 4.047 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CCC2)CC[C@@]341 253691871 UBWFIYNSACRSOO-IKETYLIHSA-N 489.656 4.117 0 1 JIAF C[C@@H]1O[C@H](SCCCc2ccc(C(F)(F)C(F)(F)c3ccccc3)cc2)[C@H](O)[C@H](O)[C@@H]1O 253852675 MQUREFZLPJNJOK-DWEVHWGBSA-N 474.516 4.064 0 1 JIAF CCOc1cc2oc(=O)c(-c3nc4cc5c(cc4[nH]3)CCC(=O)N5)cc2cc1Br 586999497 CYACWBQLNCHLCZ-UHFFFAOYSA-N 454.280 4.382 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2ccc(F)c(Br)c2[nH]1 587179326 FGVPXXJZFMQANZ-UHFFFAOYSA-N 462.060 4.327 0 1 JIAF Nc1cc(C(=O)O)cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587248719 CJXMQJIHEMLMDL-UHFFFAOYSA-N 476.436 4.330 0 1 JIAF C=CC(=O)OCCOc1ccc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c(O)c1 587399344 JDNHPYPXIKJNJG-HHHXNRCGSA-N 459.498 4.300 0 1 JIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(I)c1O 587572884 XIMGNGCXSPVOFB-UTKZUKDTSA-N 490.249 4.414 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(C(=O)O)c1N 587743454 DPTMDUJDTJEYEY-BUBHHJDNSA-N 481.321 4.239 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(=O)N3CCOCC3)c3ccccc23)N1 587765630 KVYLZPNLDWHKQC-OYLFLEFRSA-N 486.385 4.025 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(OC)cn4)cc32)c1C 653665771 OHDJCFOCLUNISE-JCMHNJIXSA-N 487.604 4.266 0 1 JIAF COc1cc([C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)ccc1Br 962669898 QNZATVGNSAWSIY-DHIUTWEWSA-N 455.352 4.368 0 1 JIAF CC(=O)[C@H](C)Oc1ccc(O[C@H](C)[C@@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962698628 NINXQGWBQWQMGC-IFFCHPPESA-N 483.458 4.482 0 1 JIAF CC(C)(C)OC(=O)NCC(=O)N1CC[C@H](C[C@@H]2c3ccsc3CCN2Cc2ccco2)C1 962702533 AUMJSEOIJUQGNL-YLJYHZDGSA-N 459.612 4.204 0 1 JIAF NC(=O)c1cc([C@@]2(c3ccccc3F)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c[nH]1 962963495 XLQQBRXFOFORLV-DEOSSOPVSA-N 473.470 4.215 0 1 JIAF COc1ccc([C@]2(c3cnccc3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1OC 962963845 IUYJOGRTWGAAMP-MHECFPHRSA-N 474.891 4.230 0 1 JIAF CCOC(=O)CCCC[C@@]1(c2cccc(CN3CC=CC3)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963038572 ZIYGKOMWRWJXKY-DJUQAAIZSA-N 487.644 4.479 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1ccc(CN2CC=CC2)cc1)C1CC1 963146341 NXOMHTOHDTTYKA-LVXARBLLSA-N 481.618 4.415 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN[C@H](C(F)(F)F)C1 1772610509 WRECESGKKOPFJT-KRWDZBQOSA-N 470.373 4.417 0 1 JIAF C[C@@]1(Nc2ncc(C(F)(F)F)cc2F)CCC[C@@H]1NC(=O)c1ncccc1-c1ncccn1 1772613667 FYJXMSCDUCSBEE-HRAATJIYSA-N 460.435 4.245 0 1 JIAF CCCNC(=O)C1CN(C(=O)c2cc3sc(Br)cc3n2Cc2ccc(OC)cc2)C1 1772627671 FLRYOYKSAVHSPK-UHFFFAOYSA-N 490.423 4.120 0 1 JIAF C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(-c3ccccc3)c2c1 1857611354 QVBLRMKPAPLFJS-OAQYLSRUSA-N 477.564 4.420 0 1 JIAF O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1 1857650678 XTHNKXHWYMMNTD-OAQYLSRUSA-N 489.645 4.082 0 1 JIAF CC(=O)OCC=C(COC(C)=O)[C@H](C[C@@]1(C)[C@@H]2CCCC(=O)[C@@]2(C)CC[C@H]1C)OC(C)=O 2356487639 HBDKVTLVFAWUGN-DRHMSDQOSA-N 450.572 4.173 0 1 JIAF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3ccco3)C2)cc1 791976 ZWNQNGCDCLNRNP-UPVQGACJSA-N 475.589 4.276 0 1 JIAF CCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc2c(C)cc(=O)oc2c1 2461819 ZPYBSVNZDHZUSB-OAQYLSRUSA-N 451.519 4.424 0 1 JIAF CCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br 4049555 KFRNKFLCJALIOW-FPOVZHCZSA-N 461.356 4.474 0 1 JIAF COc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)Nc3ccccc3F)c2=O)cc1 8603954 CYZHGIUKVSRFNQ-UHFFFAOYSA-N 475.501 4.154 0 1 JIAF COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCCn1ccnn1 13803338 SAZIXFAROZCPDO-UHFFFAOYSA-N 477.269 4.093 0 1 JIAF CCCN1CCN(C(=O)C2CCN(C(=O)c3ccc(-n4ccc5ccccc54)s3)CC2)CC1 20597766 DAGYFRJQLSNYHQ-UHFFFAOYSA-N 464.635 4.098 0 1 JIAF O[C@H](COc1ccc2ncccc2c1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22934067 QNPZGLZBGURXDW-SANMLTNESA-N 453.586 4.382 0 1 JIAF COC(=O)C(C)(C)CCCOc1cccc(OCCCC(C)(C)C(=O)OC)c1NC(C)=O 25977538 RDUBYRGQSNYDFJ-UHFFFAOYSA-N 451.560 4.361 0 1 JIAF Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Cl)c3Cl)c12 27981570 YPAWBHMHMIWQAZ-UHFFFAOYSA-N 453.333 4.479 0 1 JIAF CCCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 28572191 HTXPMDYAPLGEGF-UHFFFAOYSA-N 453.612 4.446 0 1 JIAF CCOC(=O)c1c(NCC[C@H]2CCCN2C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 40933136 SFSVPKUSQYRTIX-LJQANCHMSA-N 478.618 4.431 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82192888 VBJXSIWBUKBTFH-RXVVDRJESA-N 474.985 4.073 0 1 JIAF Cc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)cc1F 84709987 AFMVRKIHMDIRLX-FQEVSTJZSA-N 454.458 4.272 0 1 JIAF CN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2cccc(Cl)c2)CC1 95559096 IKAYEEQQTUKEAX-UHFFFAOYSA-N 482.831 4.042 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C 95688692 FNWJNXZWDLFJNZ-BVFVYWQFSA-N 479.621 4.041 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H]1C 95692935 HGUJNTNFLCOWHI-MPCDZSKCSA-N 485.600 4.294 0 1 JIAF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O 101257484 MBGQLXYZENQLOC-NRFANRHFSA-N 473.529 4.149 0 1 JIAF CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CC2CCOCC2)CC1 103243467 PGBKYWIIHKALFL-UHFFFAOYSA-N 455.006 4.024 0 1 JIAF O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1 114611564 DRKYMKSMHOHHEL-UHFFFAOYSA-N 459.999 4.375 0 1 JIAF Cc1cnn(C)c1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1Cl 116444984 QUEGXGJPCZBUSK-ZDUSSCGKSA-N 456.921 4.429 0 1 JIAF C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CO)[C@@H](O)[C@@H](O)[C@]3(C)CC[C@]21C 140053267 TVXOVTFPCNWYNK-WBTRRIRNSA-N 490.725 4.055 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C(C)C)CC3)cc2)n1 142060949 BNCDBRDHFHZPAH-NZQKXSOJSA-N 466.630 4.157 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1COc3ccccc3C1)CC2 143969636 AVAWZVVWHUAPDD-IBGZPJMESA-N 475.516 4.264 0 1 JIAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCCC(=O)Nc4ccccc4Br)ncc23)ccn1 219750982 RMTKUPGDHINGQN-UHFFFAOYSA-N 494.353 4.241 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@H]2CC[C@@H](O2)[C@H]1CNC(=O)CNC(=O)CCCCC1CCCCC1 261093785 DZRVXKRLDRZCHP-WUKZPKCBSA-N 476.658 4.354 0 1 JIAF CCOC(=O)c1c[nH]c2ccc(F)cc2c1=Nc1ccc(OCCCN2CCN(CC)CC2)cc1 473146766 DFKKYBNEOAZNNK-UHFFFAOYSA-N 480.584 4.123 0 1 JIAF O=Cc1cccc(-c2ccc(Cl)c(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)c1 587051261 ZZEJIGGFIMPHAR-UHFFFAOYSA-N 488.975 4.113 0 1 JIAF COc1cc(C)c(N)c(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)c1 587250460 WMEPLAWYGNOJJY-UHFFFAOYSA-N 498.631 4.171 0 1 JIAF CCn1cc(Cl)c([C@]2(CC(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587328306 JEOAAJZSANLDEN-NFBKMPQASA-N 458.873 4.219 0 1 JIAF C[C@]1(c2cccc(N3CCCS3(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587376665 PVRVJEMWBZYFOQ-ILBGXUMGSA-N 467.518 4.346 0 1 JIAF CN(C)/C=C\[C@]1(c2cccc(Br)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539270 DXOYLIXWCNUWHZ-DQOLDBKZSA-N 467.319 4.482 0 1 JIAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556077 NLTJBRFWNDHCTB-SIKLNZKXSA-N 459.376 4.226 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587566739 YABVRBHCGHXKMU-UHFFFAOYSA-N 483.281 4.143 0 1 JIAF O=C(CC12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587662286 YIPYFFLPEJYHIF-SDNPYZKWSA-N 484.535 4.215 0 1 JIAF COc1ccc([C@]2(/C=C\C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808818 QTWULDZRPOKYJT-DBIVXSIOSA-N 450.304 4.024 0 1 JIAF CC(=O)Oc1cccc([C@]2(c3cc(F)cc(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962934141 VBLYMKAFTNTCLW-AREMUKBSSA-N 450.485 4.030 0 1 JIAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 963553113 RLUDIPAPCFJWJJ-DFBJGRDBSA-N 483.351 4.397 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@@H]1C(F)(F)F 1772636101 OHQRBQSZTFJYPN-QGZVFWFLSA-N 470.373 4.417 0 1 JIAF O=C(NCCCN1CCCC1=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772643544 DRRBVWUBOLTTOP-UHFFFAOYSA-N 458.440 4.183 0 1 JIAF Cc1cccc(-c2nnc(-c3cnc4ncc(-c5ccc(S(C)(=O)=O)cc5)cc4c3O)o2)c1 1857559289 VELHBDIYKDQJFJ-UHFFFAOYSA-N 458.499 4.431 0 1 JIAF Cc1nnn2c1-c1ccc(C(=O)NS(=O)(=O)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2 1857630539 ZDMWQHIIHYYGIB-UHFFFAOYSA-N 493.976 4.177 0 1 JIAF O=C(/C=C/CN1CCCCC1)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857748374 GZTXEEIXDBPSBB-MECCDNJOSA-N 499.615 4.472 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356574412 ZHIOPWBNNOBQTM-AVSOWLATSA-N 481.699 4.491 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(CO)C[C@@H]1O 2356607736 PFQZCDMDZPUVCJ-KHVDUMIVSA-N 490.725 4.055 0 1 JIAF COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1 776619 DTDGAWWBNPAZIC-VWNXMTODSA-N 466.578 4.255 0 1 JIAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccccc1F 791333 FAFWBPXFTCCNBD-QPPBQGQZSA-N 499.652 4.482 0 1 JIAF Cc1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)ccc1N1C(=O)c2ccc(Cl)cc2C1=O 2602297 SICNTGULPOBWTL-UHFFFAOYSA-N 495.944 4.135 0 1 JIAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCOc1ccccc1 4045398 PKLIKGXLKSLTIS-AZGAKELHSA-N 459.546 4.048 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCN(CC)CC)c1 4152508 AYSYRTIRRVKIGZ-ILBGXUMGSA-N 453.583 4.034 0 1 JIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCN1CCOCC1 4212439 ATUIZUFZKRMGCI-SFTDATJTSA-N 484.410 4.051 0 1 JIAF O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)CC1 13136056 DBWUIZGNBARRLJ-LOFLPJITSA-N 481.596 4.223 0 1 JIAF COC(=O)c1ccc(CN(C(=O)C(C)C)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1 34312838 ORNWYWCOZNEXMP-UHFFFAOYSA-N 484.418 4.431 0 1 JIAF O=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)c(F)c2)C1)c1ccc(Cl)c(Cl)c1 40919273 IRRVNEGGDLUGOL-SFHVURJKSA-N 480.411 4.310 0 1 JIAF COc1cc(CN2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)ccc1F 45202385 OXUNIQNFLKMORM-FQEVSTJZSA-N 450.514 4.020 0 1 JIAF CO/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N/C=C/c1ccc(O)cc1 45386060 VYHWHNQQYCBOCW-OCSBKKPVSA-N 469.129 4.397 0 1 JIAF COc1ccc([C@@H]2N=C(SC(C(C)=O)C(C)=O)N[C@@H](c3ccc4c(c3)CCCC4)C2=O)cc1OC 49089103 LAVYESZAAOMDQS-ZEQRLZLVSA-N 494.613 4.173 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(=O)O)c3)cc2)cc1)C(=O)O 73140778 YJLOTVAYMPXEFZ-HSZRJFAPSA-N 483.542 4.018 0 1 JIAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(OC)c(OC)c2)cs1 82195010 VXGHQQYQONFNKN-HQRMLTQVSA-N 461.628 4.100 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)/C=C/c1ccccc1OCC 82199072 QIYZLRDKHUNWND-YNBDVOJHSA-N 474.642 4.208 0 1 JIAF COc1cc2c(cc1O)[C@H](CCc1cc(OC)c(OC)c(OC)c1)N(C(=O)C(F)(F)F)CC2 84655074 DLFAIMCPCVEEKT-INIZCTEOSA-N 469.456 4.048 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C 95687109 ZAYQWEGXMJCZSW-ISCCLHIJSA-N 493.648 4.084 0 1 JIAF Cc1ccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)cc1 95892926 MDXGSMRIHHEMMK-NMVJMZGASA-N 491.588 4.143 0 1 JIAF Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CCC(=O)NCCN3CCCC3)cc2)n1 136764147 BVIQHVRRJBSTPI-UHFFFAOYSA-N 474.613 4.017 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@@H]3C[C@H]3c3ccc(C)cn3)nc(C)n2)cc1OC 142993371 DYJCHZJHKSHSMZ-WOJBJXKFSA-N 456.550 4.257 0 1 JIAF CCOC(=O)/C=C1\[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169314657 QBHFRMUIKMAWPD-CZMJGGCJSA-N 481.556 4.151 0 1 JIAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CF)c12 169686618 WTCFYBGLEUOJNE-ZDUSSCGKSA-N 463.554 4.301 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@@H](O)[C@@H](C(=O)OCC)[C@@H](c1ccc(OC)cc1)C2 169691508 ICJVNLAIXSZBAM-BLFHIAQRSA-N 490.556 4.190 0 1 JIAF Cc1ccc(F)cc1[C@@H]1CCc2cc(Oc3ncc(C(=O)NCCN4CCNC4=O)s3)ccc2O1 169710733 YYLJFTHPNOBRPH-NRFANRHFSA-N 496.564 4.204 0 1 JIAF O=C(NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)CC1)[C@H]1COc2ncccc21 205625699 LHYBTGRAPULROV-ZWKOTPCHSA-N 455.427 4.165 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Br)c(F)c(F)c4[nH]3)cccc12 586942511 WTXDCRXCDDSLDB-UHFFFAOYSA-N 495.349 4.301 0 1 JIAF COc1cc(OC)c2[nH]c(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2c1 586954685 NFFKEOROIWJUTH-UHFFFAOYSA-N 451.548 4.302 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc([C@H](C)Sc5nc(N)cc(O)n5)[nH]c4c3)o2)cc1 586960284 AREWOOVJUGRGRV-NSHDSACASA-N 461.507 4.220 0 1 JIAF COC(=O)c1cc2[nH]c(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)nc2cc1OC 587229202 BNESQDFWYSBRIW-UHFFFAOYSA-N 452.511 4.322 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccc(O)cc4OC(=O)[C@@H]1[C@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587453540 PACGEMOINZXNEM-QPLUXOGLSA-N 484.504 4.342 0 1 JIAF O=C(O)CCC[C@@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608110 JTELTHVREQZAON-BVAGGSTKSA-N 462.454 4.275 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc4nccnc4c3)c(=O)c3ccccc23)cc1OCC 587668908 IIMRNXXACPIMGD-UHFFFAOYSA-N 466.497 4.493 0 1 JIAF O=C(Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)OCc1ccccc1 587782186 HQWCOOMNGGSMOX-UHFFFAOYSA-N 455.923 4.303 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587808198 PNYDUCIVRJBEMW-DMZKTXOQSA-N 466.347 4.336 0 1 JIAF COc1ccc([C@@H]2C[C@@]3(CC(=O)[C@H]2n2cncn2)c2cc(OC)ccc2CCN3C(C)C)cc1 962095607 ZGAFLNHWNVYKBR-MSLLRLGPSA-N 460.578 4.145 0 1 JIAF COc1ccc(OC)c([C@@]2(CC(=O)C(F)(F)F)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962636349 RYOKGKBXCBOMBM-FATZIPQQSA-N 467.484 4.363 0 1 JIAF CC(=O)Oc1ccccc1[C@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962897357 CQGVKSQKJBRSRP-RDPSFJRHSA-N 484.321 4.404 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962480 VWVGTEGDILDOFJ-RUZDIDTESA-N 475.507 4.431 0 1 JIAF COc1cccc(C2=C[C@@]3(N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c3cc(O)ccc3O2)c1 963224338 BRRGSPUDNCKAOF-RBJSKKJNSA-N 466.493 4.225 0 1 JIAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3cc(Cl)c(OC)c(Cl)c3)nn21 1772610577 ZKXXUGUWIUGFMF-QGZVFWFLSA-N 486.359 4.494 0 1 JIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC(F)(F)C[C@H]1CO 1772645485 IOMLFLAHQOXFIU-AWEZNQCLSA-N 453.367 4.283 0 1 JIAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(Br)ccc2c1 1857569103 ONDZZPAOASFVDT-MRXNPFEDSA-N 465.347 4.158 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356402568 KXKGHTHYZAZOPZ-XVNSUDIHSA-N 454.607 4.142 0 1 JIAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CN(C(=O)Nc3ccccc3)C(=O)Nc3ccccc3)O2)no1 2356405942 IVNUXRZROXYGEK-XWGVYQGASA-N 494.548 4.038 0 1 JIAF CC(=O)O[C@@H]1C[C@H](C(C)C)[C@@H]2[C@H]3O[C@@H](CC(C)=CCC[C@]3(C)OC(C)=O)[C@@H]2[C@]1(C)OC(C)=O 2356796051 MTJWETZSQLPIOA-NVCRTNROSA-N 464.599 4.368 0 1 JIAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc3c(C)cc(=O)oc3c2)c2ccc(F)cc21 206032347 GXSQPDACGKABGC-XMMPIXPASA-N 460.461 4.355 0 3 JIAF Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)cc1 765342 JQQVEHRRKOXVJK-DEOSSOPVSA-N 491.632 4.454 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043568 ZGPNNXYVEDKLAL-AQCTUAEDSA-N 457.574 4.417 0 1 JIAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 4051278 KUBPSBWPEJNMGO-BGWNEDDSSA-N 479.577 4.303 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4214086 GOCRMADXWQBBSS-HGIWEUDGSA-N 462.587 4.146 0 1 JIAF O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 4512503 UQQSRJHAOLWGGI-UHFFFAOYSA-N 456.406 4.220 0 1 JIAF CCOc1ccc(OCC)c(NC(=O)[C@H](NS(=O)(=O)c2cccs2)c2ccccc2)c1 8592797 UNTVNNCYRAZRKK-OAQYLSRUSA-N 460.577 4.204 0 1 JIAF COc1cc([C@@H]2COc3cc4c(cc3[C@@H]2O)-c2c(cc(O)cc2OC)CC4)cc(OC)c1O 13378543 UQRXDLDKKPPLEI-DFBJGRDBSA-N 450.487 4.099 0 1 JIAF biogenic CC(C)N1CCN(CCN2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O 26295877 SWWJOJRZBIXCNX-AHWVRZQESA-N 468.592 4.305 0 1 JIAF CC(=O)N1[C@@H]2C=C(CN3CCC(NC(=O)Nc4cccc(OC(C)C)c4)CC3)C[C@H]1CCC2 28979973 BGASECYWIDYDAE-BJKOFHAPSA-N 454.615 4.159 0 1 JIAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ncsc12)N1CCCCC1 29063078 IMIGPGVGTAZVMH-UHFFFAOYSA-N 480.409 4.486 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1 95702395 DMMXCSAWZFJMNJ-BREITOETSA-N 499.611 4.244 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)O3)cc1 95709167 HDHDQWSYNKLKMR-YZIHRLCOSA-N 487.600 4.049 0 1 JIAF CCCN(C)C[C@@H]1Oc2ncc(-c3cc4ccccc4o3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95853416 TXGQAPJQOILKQR-RHGYRFJNSA-N 451.567 4.057 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)Cc4ccccn4)CCCCN3[C@H]2CO)cc1 95874455 RSGKDCFUGCWFFC-XQFUHLNNSA-N 455.602 4.051 0 1 JIAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2)[C@@H]1CO 95877478 UNWVXLXURJMBRN-DCEDVJGZSA-N 452.551 4.055 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N(C)[C@H]2CO 95878352 NZHDQPRIXPWSJC-CVJWPJSTSA-N 466.578 4.364 0 1 JIAF COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 100831829 XWGGGOMMJKYRJR-DSSGHVNRSA-N 453.627 4.235 0 1 JIAF Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(Cc2ccccc2)CC[C@@]314 100831896 DAPVKCQHHYNRTJ-JGZPXTCXSA-N 450.538 4.363 0 1 JIAF COc1ccc(C(=O)[C@@H](C(=O)C(=O)Nc2nc3ccc(OC)cc3s2)c2ccc(OC)cc2)cc1 102956874 WUQJMVLOYYCXAM-QFIPXVFZSA-N 490.537 4.496 0 1 JIAF C[C@@H](Nc1cccc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737350 CFKIDVSIVXEAHH-OAHLLOKOSA-N 455.942 4.158 0 1 JIAF Cn1cc(-c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OCC2CC2)c2cc[nH]c2c1=O 146656958 FFZNYFAWAAXVJL-UHFFFAOYSA-N 475.570 4.074 0 1 JIAF COCCN(C)c1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3C)nn2)c1 224260837 LGKOYZKZFPXYFT-UHFFFAOYSA-N 489.580 4.258 0 1 JIAF O=C(C[C@@H]1CCN(CC2CC2)C[C@@H]1[C@H]1CC(c2ccccc2Cl)=NO1)NCCc1ccccn1 299829374 UBFNHBFWEOZYBO-AMZDPNTKSA-N 481.040 4.325 0 1 JIAF NCCC[C@@H]1N=C(c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O 473136647 TYWPNMIICXYZNU-QHCPKHFHSA-N 496.567 4.106 0 1 JIAF NS(=O)(=O)c1ccc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c2c1 586998064 HDRCNKMVLYXBEB-UHFFFAOYSA-N 458.337 4.219 0 1 JIAF COc1ccc2ccc(=O)oc2c1[C@@H](OC(C)=O)[C@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1 587408772 OGNGRNDACBPZTA-CLJLJLNGSA-N 465.502 4.357 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccccc1-c1ccccc1)([C@@H](CCCN)C(=O)O)[C@@H](C2)C3=O 587431989 IZHUHQACRLSMQI-LXWOLXCRSA-N 457.526 4.445 0 1 JIAF COC(=O)[C@@H](Oc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC)c1ccccc1 587439652 MCKOCQMXCCBZKG-PBXQCXKZSA-N 460.482 4.486 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 587536780 WJNHLZNMUCZFEG-SVBPBHIXSA-N 458.466 4.403 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575773 DETDFMYVOMYBMG-SQHAQQRYSA-N 488.496 4.059 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cccc(OC(F)F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587713511 DIOMABPIKWPRCJ-WSVYEEACSA-N 486.284 4.100 0 1 JIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3ccc(I)c(F)c3)N12 962677450 ZTBUVFIMKXOOEZ-RXVVDRJESA-N 476.289 4.167 0 1 JIAF FC(F)(F)c1cccc2c1[C@H](c1ccc(OCCN3CCOCC3)cc1)NCC21CCOCC1 962955603 LCZRDSUERFUUAU-DEOSSOPVSA-N 476.539 4.157 0 1 JIAF Cc1cnc([C@]2(C)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nc1 963016904 VJDKLEVLRCUTOV-NLFFAJNJSA-N 460.921 4.335 0 1 JIAF Cc1nc2c(-c3cnc[nH]3)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C 1772588922 QBFBOELIVLCBKE-UHFFFAOYSA-N 456.472 4.182 0 1 JIAF CN1C[C@@H](C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)CC1=O 1772657509 PWYJGCAACDQHBT-BGVYSJOJSA-N 464.525 4.381 0 1 JIAF C[C@H](NC(=O)c1c(C2CC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1 1857579851 HUVWABYNWHWQPH-ZDUSSCGKSA-N 458.440 4.412 0 1 JIAF COc1c(Cc2cccc(C)c2C)c(N)c(=O)n2c1SC[C@H]2c1nc(-c2ccccc2)no1 1857584674 WQVDUBXBZGKQCC-IBGZPJMESA-N 460.559 4.392 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)[C@H](O)C[C@@H]1[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@@H]3C[C@@H]12 2356373857 JIOMVOSJPWJUQT-FJZHAOESSA-N 473.698 4.249 0 1 JIAF C[C@@H](CCC(=O)NCc1ccncc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356400428 ZCMMGXWHAKYRQX-LTBAXXNRSA-N 498.708 4.076 0 1 JIAF CCCCCC=CC=CC(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@H]1[C@H]2C1(C)C 2356421170 BMSQOSCSLGJQPZ-PFYDPZKFSA-N 498.660 4.059 0 1 JIAF CC(C)(O)[C@H]1CO[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)C1 2356584951 YFSFBKOPVIZPND-PVARCRNESA-N 490.725 4.294 0 1 JIAF O=C(O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 26567560 ZJZMDMIRZXEQES-AZSVPQILSA-N 498.579 4.472 0 1 JIAF CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 36066376 YKZUPFNXTUYVDX-WHPZIKJCSA-N 493.648 4.147 0 1 JIAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCCOC(C)C)n1 45303285 CZCWVRZMMYJVIE-DEOSSOPVSA-N 479.600 4.491 0 1 JIAF O=C1NC(=O)c2ccc(I)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1 45495097 UHXGTSWGMUAMLW-MOSHPQCFSA-N 487.341 4.000 0 1 JIAF C[S@@](=O)c1cc(C(N)=O)cc2nc(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c12 49033526 WNZXJHRSBPXOHH-VPWRUGTASA-N 489.041 4.079 0 1 JIAF COc1c([C@@H]2C[C@@H]2c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C 59185699 HEKAVWSAFBOGOD-RTBURBONSA-N 485.606 4.082 0 1 JIAF COc1ccc(-c2cnc(N3CCN(C(=O)N4CC[C@@H](c5cn[nH]c5)C4)c4ccccc43)nc2)cc1 71318228 RHSTYEXBNNRSAD-HXUWFJFHSA-N 481.560 4.443 0 1 JIAF in-vivo O=C(N[C@H](COCc1ccccc1)C(=O)OCCc1ccccn1)c1csc(-c2ccccc2)n1 82074564 BQIWSIPFNMWCFG-HSZRJFAPSA-N 487.581 4.306 0 1 JIAF O=C(OCCc1ccccn1)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081539 MMULCVBEJALERR-KRWDZBQOSA-N 455.967 4.497 0 1 JIAF CC(=O)c1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccc(Cl)cc2)cc1 82190924 QYRDBYSTJBWSKV-UHFFFAOYSA-N 489.963 4.289 0 1 JIAF COc1cc(Nc2nccc(N3CCC[C@H](C(=O)N[C@@H](C)c4ccccc4)C3)n2)cc(OC)c1OC 84587977 QFQACCUHQHRHKF-ICSRJNTNSA-N 491.592 4.340 0 1 JIAF CCC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1 95562479 QTCUEFWORJZGFQ-WMTXJRDZSA-N 497.083 4.403 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95699658 JJOVWKSYGTVCJK-JXQFQVJHSA-N 478.593 4.033 0 1 JIAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95797921 CBTYYZLNLJQUTQ-HDYLNDSGSA-N 491.563 4.229 0 1 JIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3C[C@@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@H]35 104369879 XDKZYFZYOVAAKJ-SPLXOMOJSA-N 496.644 4.043 0 1 JIAF in-man COC(=O)c1ccc2nc(N(C)C)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1 142202340 LTMRAHNMLFYWGG-UHFFFAOYSA-N 473.508 4.486 0 1 JIAF CC(C)c1ccc2c(c1C(=O)C[C@H](C(=O)NC1CCCCC1)N1CCN(C)CC1)CCCC2 169340232 UKZOSEKHJAUGJV-RUZDIDTESA-N 453.671 4.327 0 1 JIAF COCc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696103 CWLPUGYCZCEVRS-PKTZIBPZSA-N 464.587 4.215 0 1 JIAF Cc1ccc(-n2nc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)cc2-c2cccc(OCC(F)(F)F)c2)cc1 169707156 KFIMZRVTHZDSJE-BEFAXECRSA-N 472.467 4.109 0 1 JIAF C[C@@H]1C[C@](F)(c2ncc(C[C@H](O)CO)cc2F)CCN1C(=O)Nc1nc2cc(Cl)ccc2s1 169710887 CHZGCJFYNBYLLL-PVSQZPHNSA-N 496.967 4.261 0 1 JIAF CC(C)c1ccccc1S[C@H]1C(=O)C[C@](CCC(=O)N2CCOCC2)(c2ccccc2)OC1=O 169721701 NHGXALTUFVOKHH-AHKZPQOWSA-N 481.614 4.321 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(-c3noc(CO)n3)cc2Cl)CC1 205057288 DEMZIZQVCAWUGU-UHFFFAOYSA-N 480.834 4.012 0 1 JIAF C[C@@H]1C(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C(=O)[C@H]1C 253642333 VVAKFMYPSHJCMB-FUDKSRODSA-N 462.590 4.334 0 1 JIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587153728 AZPZGSIAIPIMFX-UHFFFAOYSA-N 490.520 4.229 0 1 JIAF COC(=O)c1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1OC 587222586 ZELAYIKMZPIMDP-IBGZPJMESA-N 497.548 4.448 0 1 JIAF CS(=O)(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361701 ZGPWQIJSOLPRIA-ILBGXUMGSA-N 465.502 4.312 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)[nH]c3ccc(S(=O)(=O)N(C)C)cc13)CC2=O 587487480 OERXSDTULKEBHG-LJQANCHMSA-N 462.955 4.436 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cc(S(=O)(=O)O)c(OC)cc1O)CC2=O 587494944 ZGWQIWBPBSUSMX-RUZDIDTESA-N 484.526 4.215 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(O)c(I)c1 587566762 AJUNPZKDNKQJIC-FXAWDEMLSA-N 460.223 4.405 0 1 JIAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607083 FQGSHKOPHDDPTG-QSEAXJEQSA-N 460.482 4.360 0 1 JIAF NS(=O)(=O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1 587608399 QKMJFRNDRQUOGP-QPPBQGQZSA-N 463.467 4.003 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587694810 ANFZFVKKTXUNQY-BIBXISHDSA-N 454.723 4.152 0 1 JIAF Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653830187 ATIPCJDOSKJVMW-QETHRIBGSA-N 491.987 4.396 0 1 JIAF CCOC(=O)[C@@]1(c2cccc(N(C)C)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952542 IRRHYMWUURQQMZ-DEOSSOPVSA-N 462.512 4.230 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(N1)C(=O)[C@H](c1ccccc1)Oc1ccccc12 962985043 AOGBKEDOHQVFOU-JBUDQFAYSA-N 455.844 4.164 0 1 JIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(OCc3ncon3)cc2)N1 963190934 XCTBURQIFAZPCB-AEFFLSMTSA-N 453.804 4.009 0 1 JIAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2cc(F)c(F)c(F)c2)nn1 1857629083 KSXRHBCZRVFDRB-UHFFFAOYSA-N 459.375 4.457 0 1 JIAF COC(=O)Nc1nc2ccc(OCc3nnc(SCC(=O)c4ccccc4)o3)cc2s1 1857656919 LJRCKGUHDGFEDT-UHFFFAOYSA-N 456.505 4.412 0 1 JIAF CC(C)CN1C(=O)C[C@@]2(C(=O)N(C)c3ccc(NC(=O)C(F)(F)F)cc32)[C@@H]1c1ccccc1 203470263 XPPVBUGSVIWLIU-REWPJTCUSA-N 459.468 4.031 0 3 JIAF CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760713 XPEDHGXOCFJQLD-CTNGQTDRSA-N 459.656 4.337 0 1 JIAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2C[C@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 3978173 ZZRNFVYWABANJH-LEAWDXDDSA-N 470.562 4.012 0 1 JIAF in-vitro O=C([C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F)N1CCOCC1 4056085 NVQCGJCSKRWVSE-MJGOQNOKSA-N 467.722 4.192 0 1 JIAF COC(=O)c1cc2c(c(Br)c1C(=O)OC)CC[C@@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 27524702 FERKNNXIQYASNI-ARBPTSGCSA-N 467.356 4.206 0 1 JIAF O=C(O)CCc1c(-c2cccnc2)ccc2c1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 29203016 WLMUJTLUNAZFKT-IBGZPJMESA-N 470.978 4.255 0 1 JIAF COc1ccc(C(=O)Nc2ccc(C(=O)NN3C(=O)CS[C@@H]3c3ccc(F)cc3)cc2)cc1 32037513 IODXSYGBPZEJES-XMMPIXPASA-N 465.506 4.006 0 1 JIAF CN(C)[C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21 35834638 DBFTVRMJVISJEX-BJKOFHAPSA-N 484.021 4.126 0 1 JIAF in-vitro COc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O 40899427 DSQDXGANBLAVCL-UHFFFAOYSA-N 479.577 4.466 0 1 JIAF C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 40954497 PXKKBPAWILJYFB-NRFANRHFSA-N 474.624 4.278 0 1 JIAF CC(C)CNc1nc(NCCCN2CCCC[C@H]2C)ncc1C(=O)NCCc1ccccc1 45299769 REURWKBCNTYIBD-OAQYLSRUSA-N 452.647 4.193 0 1 JIAF Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)cc32)[nH]1 45366260 OAOIBNCLBKKVQA-JLPGSUDCSA-N 469.589 4.124 0 1 JIAF Cc1cc(I)ccc1Nc1c(-c2nnc(NCCO)o2)ccc(F)c1F 45497328 GPOTXSPDIJVSMN-UHFFFAOYSA-N 472.233 4.076 0 1 JIAF O=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(F)c1 58608533 DDDBQQKKKLCZEV-UHFFFAOYSA-N 473.527 4.260 0 1 JIAF O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21 64540137 QNYPKNGYEMSOEU-UHFFFAOYSA-N 451.517 4.343 0 1 JIAF Cc1c2c(n3c1CC(=O)N(C(C)C)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71334084 RAJCNUZBXIMUBT-INIZCTEOSA-N 464.610 4.023 0 1 JIAF CN(CC(=O)NCc1cccc(OC(F)(F)F)c1)C(=O)c1csc(Nc2ccccc2)n1 82085686 IZNGBZXWLGGOHR-UHFFFAOYSA-N 464.469 4.174 0 1 JIAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC1CCCCC1)N2 82211691 ZAVFTCUMNGWICR-QFIPXVFZSA-N 479.625 4.127 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCSC 82218648 OJRJLQHSMIMTLY-NVECHQRWSA-N 482.646 4.154 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Cc4ccccn4)C[C@@H]23)cc1 95874456 RSGKDCFUGCWFFC-GKRYNVPLSA-N 455.602 4.051 0 1 JIAF COc1ccc([C@@H]2NC(=S)NC(c3ccc(S(C)(=O)=O)cc3)=C2c2ccccc2)c(OC)c1 103262515 KYMGEIKAWLXARJ-DEOSSOPVSA-N 480.611 4.195 0 1 JIAF O=C1CCc2ccc(OCCOCCN3CCN(c4cccc5sccc45)CC3)cc2N1 115088681 MOISFIHQAJXBGP-UHFFFAOYSA-N 451.592 4.004 0 1 JIAF COC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 141265017 XIAQRAMGKZHVGC-SYYKKAFVSA-N 463.603 4.360 0 1 JIAF CC1(C)CCOc2ccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21 169702652 DKWWEMHIIBBYKQ-UHFFFAOYSA-N 450.535 4.436 0 1 JIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2cc(C3CC3)nc(N3CCC4(COC4)C3)c2n1 223696551 CMRGGKLWQPXHML-UHFFFAOYSA-N 483.576 4.282 0 1 JIAF CCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@H]1c1ccccc1 254129653 WUVJMDPTQLSJTN-CCDWMCETSA-N 476.577 4.091 0 1 JIAF O=[S@](CCCc1nc2c(F)cnc(Br)c2[nH]1)c1ccc(Br)cc1 586960894 QWYXKXYXCRPNKS-HSZRJFAPSA-N 461.154 4.362 0 1 JIAF CC(C)(C)OC(=O)N(Cc1nc2ccc(I)cc2[nH]1)C[C@H]1CCCO1 587196767 BKTHDVHGZMWUIL-CYBMUJFWSA-N 457.312 4.084 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(F)cnc(Br)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239426 KNDXELZHLNXFEU-SAUNLDPVSA-N 469.355 4.415 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1(C)C 587341329 WBULEXFIIBSXRC-ZIHSNCGMSA-N 499.535 4.448 0 1 JIAF C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607521 MYDNCZOVKSTTGB-WIOPSUGQSA-N 465.527 4.054 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3nc(OC)ccc3Cl)c(=O)c3ccccc23)c(O)c1 587665349 LCQHBTHJOIGUEH-UHFFFAOYSA-N 478.936 4.361 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)C[C@H](c3ccccc3)[C@H]2n2cncn2)N1 587757634 HECJZQMWWZFXQJ-XBRCYRKVSA-N 469.358 4.297 0 1 JIAF Cc1cc(C)n(-c2ccc([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2)n1 963137898 HBVWRELQLAKNRS-OALUTQOASA-N 454.552 4.281 0 1 JIAF O=C1Nc2ccccc2N/C1=C\[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963231480 MRESEZISOKWHGB-MDBSBBETSA-N 462.509 4.025 0 1 JIAF Cc1ccc([C@]2(c3ccc(C4OCCO4)s3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963513266 ZYEDFJUSLHWHQC-AVRWGWEMSA-N 451.544 4.007 0 1 JIAF Cc1cccc2c1[C@@](C)(CC(=O)Nc1cccnc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963832070 KJIPVWSJXDMKNH-KBMIEXCESA-N 453.539 4.271 0 1 JIAF CC(=O)c1ccc(N(Cc2cn(-c3ccc(C(C)=O)cc3)nn2)S(=O)(=O)c2ccccc2)cc1 1772584056 HPXRRKARJILVPH-UHFFFAOYSA-N 474.542 4.068 0 1 JIAF CCc1nn(Cc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)c(CC)c1CC(=O)O 1772626436 WWSUJHOVRWZTOT-UHFFFAOYSA-N 468.355 4.384 0 1 JIAF COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)c(OC)c1 1772653683 NBHFSMDVEUUJJR-UHFFFAOYSA-N 490.604 4.443 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857558734 UVIVRUHNVUAAQA-QHCPKHFHSA-N 453.542 4.272 0 1 JIAF COc1ccc(N2N=C(C)[C@H](C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1-c1ncco1 1857572034 WKHLFRDHGMGHAN-LJQANCHMSA-N 454.433 4.439 0 1 JIAF CCc1nnc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2cccc(C)c2)s1 1911574262 LFKODAJBKYWWJO-UHFFFAOYSA-N 452.565 4.093 0 1 JIAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@H](C)C(=O)O)C3=O)C[C@@H]1O 2356719573 BOUSMZVXESTZFC-DRKZVIBPSA-N 457.567 4.349 0 1 JIAF C[C@@H](CCC(=O)Nc1cccnc1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356754493 HSMGNWTYAUFARC-LIVCNTQUSA-N 484.681 4.398 0 1 JIAF COc1cc(OC)c2ccc(=O)oc2c1[C@@H](CC(=O)N1CCC[C@H](C)C1)c1ccc2c(c1)OCO2 13661364 XTGFNCTVJWOJHT-LPHOPBHVSA-N 479.529 4.319 0 3 JIAF CC(C)(C)OC(=O)N1CCC(C[C@@H]2CC(c3cccc(Br)c3)=NO2)(C(=O)O)CC1 15933778 OMROXWUXWLYALP-INIZCTEOSA-N 467.360 4.434 0 3 JIAF COc1ccc(-c2c(C(=O)c3ccccc3)[nH]c(N)c2C(=O)NCc2ccccc2)cc1OC 95567468 MARSDZJODDBXDS-UHFFFAOYSA-N 455.514 4.442 0 3 JIAF Oc1ccc2c3c1O[C@H]1c4[nH]c5c6c(ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)CCCC6 3808803 LZWGQEGAJVXMHU-UJLGHMMASA-N 468.597 4.451 0 1 JIAF CC(C)c1cc(Oc2c(Br)cc(NC(=O)C(N)=O)cc2Br)ccc1O 13602402 BWKFMYFCGATJOE-UHFFFAOYSA-N 472.133 4.257 0 1 JIAF COc1ccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1OC 22930494 IZTIJQDBLLGYFY-QFIPXVFZSA-N 470.610 4.013 0 1 JIAF COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2SC)cc1 26381478 DMFNVYAGVDTFIU-DEOSSOPVSA-N 469.651 4.125 0 1 JIAF COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCN(c5ccncc5)CC4)ccc32)cc1 28818150 NLMXEWVGDSQUMB-LJAQVGFWSA-N 472.633 4.259 0 1 JIAF CN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)C[C@@H](O)c1ccccc1 28822489 PNHCUMVAJYVBFJ-HSZRJFAPSA-N 496.032 4.349 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](N5CCOCC5)[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 31870603 ZKFREPFWMIRTGZ-XTZJLTRESA-N 459.627 4.123 0 1 JIAF CC(C)N1CCN([C@@H](CN2CCN(CCCOc3cccc(F)c3)CC2)c2ccc(F)cc2)CC1 45201170 WTYIYMUVRJLCSY-NDEPHWFRSA-N 486.651 4.119 0 1 JIAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O 58583175 LKTNUBYKRRIGJO-UHFFFAOYSA-N 485.028 4.201 0 1 JIAF C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82219618 KZZOQTKWCWVSKW-XZZVZQAVSA-N 480.605 4.156 0 1 JIAF CC(=O)N(Br)C1(C)CCC(C(C)(C)NC[C@@H](O)COc2cccc3[nH]ccc23)CC1 89455067 OOCYDHRUXZVRQG-FRIYVGAWSA-N 480.447 4.383 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1ccc(F)cn1 95554097 BTTKDIOGEICZEV-NRFANRHFSA-N 473.426 4.175 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688806 YNBGRPLIUXSJPN-OHUGHZGNSA-N 467.610 4.041 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)O2 95699876 KBAXATUKCMCJRY-LGVUCKNBSA-N 489.616 4.109 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(cccc2N(C)C)C1=O 95862276 VYDAAMPIABWJJO-DGGJZMOXSA-N 494.463 4.412 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(F)cc3)CCC1)N(N=O)CC2 114978667 VZGOWKZLCTUZQY-QHCPKHFHSA-N 475.586 4.236 0 1 JIAF CCC(CC)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)nn3)nc21 117684557 FUHVDXOTJYWTON-UHFFFAOYSA-N 459.602 4.405 0 1 JIAF CN(C)c1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1 147318129 LMRHQCUBZFIJGM-UHFFFAOYSA-N 455.444 4.208 0 1 JIAF Cc1ccc(-n2nc(C3CCN([C@@H]4CC[C@@H]5C[C@@H]54)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204781343 NDRPCEBTEPCJNG-JLRUASKGSA-N 481.604 4.454 0 1 JIAF O=C(NCc1ccc(Cl)cc1Cl)N1CC2(CCN2S(=O)(=O)c2ccc(Cl)cc2)C1 205433146 DYPTUQGUBVURPW-UHFFFAOYSA-N 474.797 4.005 0 1 JIAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3ccc(F)cc3)[nH]c12 222327377 REJHVFDJLQBZQX-UHFFFAOYSA-N 455.497 4.480 0 1 JIAF Cc1noc([C@H]2CCC(=O)N2c2nc(N[C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)ncc2F)n1 222342382 GEZQPYIXXTZSIN-ZUZCIYMTSA-N 484.879 4.052 0 1 JIAF CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C(C)(C)C)[C@H]4C(=O)NC2CCCCC2)cc1 250574752 NNWNHKGYQAUGQH-FZNXYEFVSA-N 493.648 4.147 0 1 JIAF COc1ccc(CN(C[C@H](C)O)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCCC(C)=C4C[C@H]23)cc1OC 299874974 CGIIQAPBURVERD-GPDUQRLWSA-N 457.611 4.345 0 1 JIAF O=S(=O)(Cc1nc2ccc(I)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950597 HLPPZMKOELLLBA-UHFFFAOYSA-N 496.374 4.100 0 1 JIAF CC1CCC(NS(=O)(=O)Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)CC1 586952634 KBEKJNFDEWEWDD-UHFFFAOYSA-N 497.042 4.015 0 1 JIAF C[C@H](c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1)n1cc(Cl)cn1 587082146 LSJUPSUBNSHREX-QGZVFWFLSA-N 478.000 4.022 0 1 JIAF Cc1ccc(S(=O)(=O)NNC2=CCc3c(nc4cccc5c4c3-c3ccccc3C5=O)C2)cc1 587209184 MTAGMXRSCUUFIS-UHFFFAOYSA-N 467.550 4.220 0 1 JIAF COC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353988 SLPNAUQQYPLWIB-RPLLCQBOSA-N 496.487 4.375 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1c(C)nn(-c3cccc(C(F)(F)F)c3)c1C)O2 587383325 VXKZFRQABUXIOH-QFIPXVFZSA-N 459.424 4.344 0 1 JIAF Cc1cccc([C@H](O)[C@@]2(c3cccc(C)n3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587587593 NHBFNQLLNPITBX-YGPDHOBYSA-N 454.482 4.390 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587677746 IPSVQQBNTHYMJM-GIGQVBGESA-N 468.164 4.413 0 1 JIAF Cc1cc2c(cc1Br)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587681573 QGQZDVQVIXUQHI-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CO[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)N1 587769505 BIBSXXSUMBMQBN-HBUDHLSFSA-N 455.368 4.118 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2c[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802554 MWXSFVUHTQADGS-YTEVENLXSA-N 459.315 4.245 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCn1c(O)nc2ccccc2c1=O 587858994 FNKPDYZFMZIVBJ-UHFFFAOYSA-N 473.316 4.402 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)Nc2ccccn2)cn1 587864068 WQEFBTOIWMXZLE-UHFFFAOYSA-N 475.452 4.158 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(I)cc1 587867321 BCWDQDWYVRZGTR-UHFFFAOYSA-N 473.192 4.266 0 1 JIAF O=C(/C=C/CN1CCCCC1)N[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1 621477301 BEYFOXQAGVFUFF-XYASWCNUSA-N 455.986 4.363 0 1 JIAF CC(=O)[C@H](C)Oc1ccc(O[C@H](C)[C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962698630 NINXQGWBQWQMGC-YBWHCKOTSA-N 483.458 4.482 0 1 JIAF COc1ccc(OC)c([C@]2(C[C@H](C)CC(=O)O)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962763257 JXKQCUABCTYQKB-NTDBCUBYSA-N 465.468 4.094 0 1 JIAF CC(C)c1nn(C)c2c1[C@@]1(C=C(N3CCOCC3)Oc3c(-c4ccccc4)cccc31)NCC2 962916623 CHASYXIFSQIRDN-NDEPHWFRSA-N 456.590 4.166 0 1 JIAF Cn1c([C@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)nc2cc(C(F)(F)F)ccc21 962963026 IFQFWNAQLSKHQB-ORAYPTAESA-N 459.802 4.386 0 1 JIAF CCOC(=O)C(C)(C)[C@@]1(C(F)(F)F)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963136877 HBRNLJOQAILVQK-XMMPIXPASA-N 494.510 4.331 0 1 JIAF CCOC(=O)CC[C@@]1(c2ccc(Cl)nc2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963141804 KSXVKBLDZREYLD-OYHNWAKOSA-N 495.985 4.025 0 1 JIAF O=C1Nc2ccccc2N/C1=C/[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963231478 MRESEZISOKWHGB-IGEUXPMZSA-N 462.509 4.025 0 1 JIAF O=C1[C@H](Cc2c(F)cccc2Cl)[C@@]2(C=CN1CCc1ccccn1)NCCc1ccc(O)cc12 963340168 FWXNVKNMEAZEFN-HOFKKMOUSA-N 477.967 4.378 0 1 JIAF CCOP(=O)(OCC)[C@]1(Cc2ccc(F)cc2)N=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1857592609 MOENSVDMWUJSGJ-VIZSFHNOSA-N 458.426 4.221 0 1 JIAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC4CCN(C(C)=O)CC4)C=C3C)[nH]c2c1 2356286752 OXLXNBRGKUBNOM-ZDXQCDESSA-N 480.653 4.347 0 1 JIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356583783 GYSAFBSQZCXFME-GSLIJJQTSA-N 463.622 4.480 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 771430 KBBXQRNEVQLDNN-UKILVPOCSA-N 464.518 4.146 0 1 JIAF Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2COc2cc(O)ccc21 13687321 HHZVWPWCVTUAFM-MUUNZHRXSA-N 473.525 4.246 0 1 JIAF CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4 14714933 JZLFYMHIISZQCZ-LCWSOADTSA-N 482.540 4.060 0 1 JIAF biogenic COc1c(O)c(C)c2c(c1OC)O[C@@](C)(CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)CC2 27430206 GYQXZPFPKJFLAI-AVRWGWEMSA-N 487.574 4.165 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@]12C 28368617 DNPFVBRWZDPKJF-BADDKAAQSA-N 499.696 4.066 0 1 JIAF O=C(O)[C@H](CCN1Cc2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 34801840 XIADLDSNTKDSQZ-QFIPXVFZSA-N 469.946 4.280 0 1 JIAF Nc1nc(Cc2ccc(Cl)cc2)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 40848113 SNUOEMCHUCDNGA-UHFFFAOYSA-N 450.926 4.052 0 1 JIAF Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@@H]3NC(=N)N)c2c1 40878772 QMDMBZRAKLLSDM-OALUTQOASA-N 451.962 4.050 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 45230067 ZIAFPPWSTNBKDA-QHCPKHFHSA-N 474.388 4.478 0 1 JIAF CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccccc4)O[C@@]1(C3)O2 64548435 MCIAOHYVDXDCLF-HLGBLHBBSA-N 474.594 4.090 0 1 JIAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)OC[C@H]2CCCN2C)cs1 82075098 CFURSMFBMIBXKL-LJQANCHMSA-N 480.590 4.451 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCCC3=CCCCC3)cs2)c1 82085153 GJJGZAJPQDUABW-QFIPXVFZSA-N 469.607 4.439 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cccnc2SC)C1 82198943 OXJXIFBILRVZAT-LRQRDZAKSA-N 459.587 4.220 0 1 JIAF O[C@](CN(CCCOc1ccccc1)Cc1ccccc1)(Cn1cncn1)c1ccc(F)cc1F 84709225 FFGVLQALZLMTDN-HHHXNRCGSA-N 478.543 4.415 0 1 JIAF COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)Nc3ccccc3)c2)cc(OC)c1OC 84757661 SDFCPIHDTKKVJX-UHFFFAOYSA-N 480.546 4.483 0 1 JIAF CC(C)N1CC2(CN(Cc3ccccc3Cl)C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872163 GGRRONDSLGXIEH-UHFFFAOYSA-N 490.991 4.485 0 1 JIAF COCCCN1c2sc(-c3ccc(O)c(OC)c3)cc(=O)c2C(=O)C[C@H]1c1ccc(O)c(OC)c1 95872520 OPIJEXPOZQMNFR-KRWDZBQOSA-N 497.569 4.374 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 96086105 VGEVFODMPBFOHX-XJHXUBQGSA-N 498.572 4.287 0 1 JIAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1 116251944 PTIUMPLMKWFQCQ-QHCPKHFHSA-N 455.297 4.174 0 1 JIAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1cc(Cl)ccc1C)C(=O)NCc1ccco1 136316330 WIFYKICRXSXCDI-QGZVFWFLSA-N 470.986 4.400 0 1 JIAF CN1C(=O)[C@@]2(N=C1N)c1cc(Br)ccc1CC21CCC(Cc2ccccc2)CC1 142151143 DVQDBYSERQPLTM-KGMOOGKZSA-N 452.396 4.407 0 1 JIAF Cc1cc2ccccc2n1CC(=O)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143692276 IKSLVAGKKSLNDZ-UHFFFAOYSA-N 456.575 4.298 0 1 JIAF Cn1c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cc2cnc(Nc3cnc4ccccc4c3)nc21 198735249 YRJPDCGJCBKORL-UHFFFAOYSA-N 477.933 4.107 0 1 JIAF O=c1c2cn[nH]c2c2ccc(-c3cccc(N4CCN(C5CC5)CC4)c3)cc2n1CC(F)(F)F 205533392 HYYAFKJJYXRPKV-UHFFFAOYSA-N 467.495 4.392 0 1 JIAF N[C@H]1CC[C@H](Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)CC1 254134658 WXTHNIOSZSQDJR-AFARHQOCSA-N 498.635 4.073 0 1 JIAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1 299863049 KLTXHROXPUSIPD-UHFFFAOYSA-N 498.514 4.478 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CC1 587091196 HIAHDFMWVUTFOG-UHFFFAOYSA-N 498.546 4.200 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccc(F)cc1 587169780 KPEXNOKAADOWBV-INIZCTEOSA-N 451.310 4.472 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cnc5c(F)cccc5c4N)[nH]c3c2)cc1 587176156 FUIUEQLTVZAHJS-UHFFFAOYSA-N 463.494 4.309 0 1 JIAF COc1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 587179560 XTKSPZJXGYLDFH-UHFFFAOYSA-N 476.055 4.448 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN([C@H](C(=O)O)c3ccc(F)cc3)CC2)N1 587737015 VRXYAXOZUMICOG-RBZFPXEDSA-N 465.338 4.379 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587764976 AWCVJEXMLUSQIG-QOAZOABKSA-N 485.394 4.138 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587841934 SNQYIZZJEYBMOC-WYRIXSBYSA-N 475.811 4.338 0 1 JIAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)C(=O)c1c[nH]c2ccccc12 621428628 NCSUGTREJHRVND-APOCOGJHSA-N 472.566 4.456 0 1 JIAF CC(C)(OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1)C(F)F 653861109 CYZKSRYMGPWAQR-UHFFFAOYSA-N 492.548 4.319 0 1 JIAF CCOC(=O)CC[C@@]1(c2cc(F)ccc2F)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962629996 IYKBPOXOVZPAFK-IERDGZPVSA-N 473.394 4.049 0 1 JIAF CCOC(=O)[C@@]1(c2ccc(OC)cc2Br)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962642205 YTOYXCXHLZBVIL-LFVRLGFBSA-N 478.383 4.158 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(C=C(c4ccccc4O)Oc4ccc(O)cc43)N12 962675932 XFWPNPHWXYEVQC-FQLXRVMXSA-N 480.520 4.422 0 1 JIAF COc1c([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc(I)c1F 962764327 LQDXXVWQHNLACN-DZGCQCFKSA-N 479.211 4.174 0 1 JIAF COc1ccc2c(c1OC)[C@](C(=O)O)(c1c(C)cc(C)cc1C)N(C(=O)c1ccccc1N)CC2 963136825 GUAAWCWPELWRMZ-NDEPHWFRSA-N 474.557 4.238 0 1 JIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2Cc3c[nH]nc3C2)c(-c2cncnc2)c1 1772586258 NDEMPFLSZJJTNU-UHFFFAOYSA-N 483.866 4.202 0 1 JIAF CCO[P@@]1(=O)NC(C2=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(N)cc21 1772604439 ZFYOAXMOUKUTOE-AYLZSAKASA-N 462.531 4.262 0 1 JIAF NC(=O)c1cc(NC(=O)c2c(Cl)ccc(-c3ncccc3F)c2F)n(-c2ccccc2)n1 1772613623 ACJSEGGAYCWDAC-UHFFFAOYSA-N 453.836 4.217 0 1 JIAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cc(Cl)ccc2Cl)C1 1772632833 LQXRNCUAILOZDG-LBPRGKRZSA-N 464.353 4.014 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@](C)(O)[C@](C)(C=CC2=CC(=O)OC2)[C@H]2CCC=C(C)[C@@]12C 2356336199 IDAZDVAOPUCGQD-SILAKVCOSA-N 494.584 4.317 0 1 JIAF CCC[C@]1(C)C[C@@H]2OC(=O)C=C[C@H](C)CC(=O)[C@](C)(O)C[C@H](O)[C@H](C)C=C(C)CC[C@@H]2O1 2356381543 QEXPPXSBKRZXRN-WLGOEUNYSA-N 450.616 4.276 0 1 JIAF C[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356858588 TVNLAWCTCXPKQY-MQTXOMFDSA-N 489.697 4.469 0 1 JIAF COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl 36384347 WVFZLVSUZLICSZ-SIKLNZKXSA-N 482.964 4.495 0 3 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CN(C(=O)Cc2ccccc2)C1 95664579 MWMASLDZNAERAQ-AREMUKBSSA-N 481.596 4.048 0 3 JIAF CC(C)Oc1cccc(N2C(NCCc3c[nH]c4ccccc34)=Nc3ccncc3S2(=O)=O)c1 5983967 KCSXOVGRDAPTKF-UHFFFAOYSA-N 475.574 4.379 0 1 JIAF Cc1cccc(COc2nn3c(-c4nc(-c5ccncc5)no4)nnc3c3c2C2CCC3CC2)n1 13580819 HOSPXNOOTPIRNP-UHFFFAOYSA-N 466.505 4.274 0 1 JIAF O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(C1CCCCC1)C2=O)c1ccc(F)cc1 13821983 NRLIGWLOHGMZQS-UHFFFAOYSA-N 484.531 4.474 0 1 JIAF CCc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1CC 26830490 OWEBPOZOUHRVAW-SQHAQQRYSA-N 482.646 4.496 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@H](c2cccc(Cl)c2Cl)O1 28974623 MSPPZPYVSZJBNK-MUWSIPGASA-N 458.242 4.061 0 1 JIAF CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@]1(CCCCNC(=O)c1ncc[nH]1)c1ccccc1 36184693 HLLSMWRIVCVNPC-AREMUKBSSA-N 494.546 4.323 0 1 JIAF CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c2)cc1 36349100 STYDNQYWYXYYBA-UHFFFAOYSA-N 487.454 4.054 0 1 JIAF c1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)s3)nc2c1 45228248 XCWIYZUQFJQKOI-UHFFFAOYSA-N 487.673 4.408 0 1 JIAF CC(=O)N1CCN(CCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 66263852 YYUMPAGOCYJVSZ-UHFFFAOYSA-N 468.642 4.100 0 1 JIAF COc1cccc(N2CCN(C[C@@H](O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)c1 73142009 FNHBLKXIXCLLOA-RUZDIDTESA-N 492.591 4.212 0 1 JIAF COC(=O)[C@@H](Nc1nc(SCC(=O)NC2CCCCC2)nc2ccccc12)c1ccccc1 73417387 IVEBTKQOZBFQJF-QFIPXVFZSA-N 464.591 4.497 0 1 JIAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCc3cccc(OC(F)(F)F)c3)co2)cc1 82072733 ODYXIKFYMWMQAB-HXUWFJFHSA-N 473.451 4.470 0 1 JIAF C[C@H](NC(=O)CCN1CCN(c2ccc(F)cc2)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1 82153589 ZUNUCWDMFHWMIM-AWEZNQCLSA-N 464.372 4.398 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198394 RRSYBRGERYEOAB-SVAVYNKWSA-N 478.633 4.459 0 1 JIAF NC(=O)c1ccn(-c2cccc(N3CCN(C(=O)NCCCCCCc4ccccc4)CC3)c2)c1 95581791 RCARHKRUKNVUIU-UHFFFAOYSA-N 473.621 4.211 0 1 JIAF CCN1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(C4=CCCC4)c3)c2[C@H]1CCO 95662115 PFGWJJMGNBLMRM-AREMUKBSSA-N 474.649 4.401 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)N(C)C[C@H]1C 95688650 BTNLJZNTSQHFEG-SAHWJRBASA-N 489.016 4.420 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4cccnc4)c31)[C@H]1CC[C@@H](C2)N1 96175333 VNWFRBHWYJEWLU-PGRDOPGGSA-N 459.571 4.334 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1)N1CCc2ccccc2C1 96909682 SZJJXLUIZFDFSH-FTJBHMTQSA-N 493.615 4.430 0 1 JIAF Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@@H]2C(=O)OCC[18F])N3C/C=C/I)cc1 101512298 HOLJKTPTYVYXQS-OXXILDNISA-N 456.330 4.393 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)cc1F 113879849 NCLUCWLPELFAKK-FQEVSTJZSA-N 477.895 4.412 0 1 JIAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)n[nH]2)c1 114348640 SRJJNRIRROSSLD-AWEZNQCLSA-N 457.538 4.175 0 1 JIAF COc1cc(C(=O)N2CCC3(CC2)CN(CC(F)F)C[C@@H](c2ccccn2)O3)ccc1OC(C)C 148207075 KKWJJTJSYXCGIC-QHCPKHFHSA-N 489.563 4.191 0 1 JIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN4C[C@H](C)O[C@H](C)C4)c3)oc2c1 168981821 IVGAHYCVLKVANO-OTWHNJEPSA-N 476.577 4.233 0 1 JIAF CN[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cc(F)cc(Cl)c1 199681339 XNBPLAVTZPNVSY-ZEQRLZLVSA-N 481.033 4.048 0 1 JIAF COc1ncc(-c2cc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(C2CCNCC2)C3=O)c(OC)n1 216221359 MMDOZNCKVZBKSH-JOCHJYFZSA-N 496.011 4.494 0 1 JIAF COc1ccc(CN2C=N[C@@H]3CN(C(=O)C(c4ccccc4)c4ccccc4)[C@@H](C(=O)O)C[C@@H]32)cc1C 473120703 PEHBGEUHZVBQKM-UODIDJSMSA-N 497.595 4.102 0 1 JIAF CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl 584904719 IIMJCIGRKJCCHT-UHFFFAOYSA-N 465.989 4.718 0 1 JIAF in-vitro O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(OCc4ccccc4)cccc3[nH]2)cc1 586945687 ADZHSJJHOOWNKE-FQEVSTJZSA-N 463.559 4.266 0 1 JIAF O=[S@@](CCCc1nc2cc(I)cnc2[nH]1)c1ccc(Br)cc1 586961949 ZITXECRTHATAAG-QFIPXVFZSA-N 490.164 4.065 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 587040761 BJOLJLBTZGNNCN-NSHDSACASA-N 457.865 4.263 0 1 JIAF COc1cc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2cc1OC 587140747 KHDIXOXNOQADKT-QGZVFWFLSA-N 455.939 4.438 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587141002 MCSAHLPAHXDCDN-LBPRGKRZSA-N 465.860 4.182 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1[nH]c4ncc(I)c-4cc1Cl)[C@@H](C2)C3=O 587430190 ZFCFHKJZQGIALU-DYZYQPBXSA-N 466.662 4.270 0 1 JIAF CCOC(=O)/C(=C/N(C)C)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587756211 QJIZSYSFRNZUFE-FQMYAQPBSA-N 461.375 4.375 0 1 JIAF COc1cc(NC(=S)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc(OC)c1OC 587869968 WOBDIVJCEKBITF-UHFFFAOYSA-N 468.457 4.243 0 1 JIAF CN(c1ccc(-c2csc(-c3ccccc3I)n2)cc1)S(C)(=O)=O 587923979 WAJONMYHWLAFFS-UHFFFAOYSA-N 470.357 4.478 0 1 JIAF C[C@@H]1CCc2cc(C(=O)N(C)Cc3nc4ccccc4n3C)ccc2N1C(=O)c1ccc(O)cc1O 653681803 LKBFKOYSSYSDQH-QGZVFWFLSA-N 484.556 4.238 0 1 JIAF COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](C(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1 653887849 WXWDASPOKBCBCE-XMMPIXPASA-N 481.524 4.459 0 1 JIAF COc1cccc([C@]2([C@@H]3CCCC[C@H]3C(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N32)c1 962634180 HWKHEEHHZPCGEI-ZWKOVCIDSA-N 488.584 4.477 0 1 JIAF CC(=O)N(c1ccccc1)c1nc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cs1 962963053 IIRDMVJBHVFJEX-HNAYVOBHSA-N 463.893 4.448 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1occc1C(=O)O 962998230 TYSUPSBTOZPJKG-HSZRJFAPSA-N 483.904 4.396 0 1 JIAF Cc1ccnc2c1CCN[C@H]2c1c(N2CCC(Cc3ccccc3)CC2)nc2ccccn2c1=O 963087038 KVMQLPLWTVOYNP-MHZLTWQESA-N 465.601 4.092 0 1 JIAF Cc1ccc([C@]2([C@@H](C)O)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1 963471989 OKHLMISHZQVQSF-RLDDGWBFSA-N 454.526 4.252 0 1 JIAF COc1cccc([C@]2(c3cc(Cl)ccc3Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)n1 963475038 ZMPQKPQAWZODFT-SBUREZEXSA-N 459.329 4.302 0 1 JIAF CCOC(=O)C[C@@]1(C(F)F)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963914825 JXQZZRLCNCMXGP-QFIPXVFZSA-N 479.915 4.243 0 1 JIAF O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(OC(F)F)cc1 1772589769 RTDKQGYWDLVPDB-VQTJNVASSA-N 452.448 4.219 0 1 JIAF COc1ccc(S(C)(=O)=O)cc1-c1cc([C@@H](CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 1772608261 AFOXNIIVGDEDEH-QGZVFWFLSA-N 484.452 4.083 0 1 JIAF N=C(N)c1ccc(C[C@@H]2NCCn3c2nc2cc(C4(C(=O)N5CCCCC5)CCCC4)ccc23)cc1 1772629956 SKHSFQDFSNIGLL-DEOSSOPVSA-N 484.648 4.032 0 1 JIAF NS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1 1857538312 DRIKJXZOGXBUGT-UHFFFAOYSA-N 494.476 4.027 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccc(OC)cc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 1857616192 SDPPTODDMGKLES-JTAQYXEDSA-N 456.435 4.004 0 1 JIAF C[C@@H](Nc1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc2ncnn12)C1(C)N=N1 1857637288 SWTXGPSFBWCHSR-LLVKDONJSA-N 464.908 4.036 0 1 JIAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(c2ccccc2)CC1 1857752207 CKYHVZDCEUOXAY-UHFFFAOYSA-N 460.484 4.167 0 1 JIAF C[C@]1(CC2CCCCC2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O 2356457635 WIYQHFQDZUFOAT-DFZDUAMZSA-N 482.529 4.016 0 1 JIAF CCOC1=C(c2ccc(O)cc2)[C@](Cc2ccc(O)c(CC=C(C)C)c2)(C(=O)OC)OC1=O 2356638462 DQKWENVYPMUZIN-AREMUKBSSA-N 452.503 4.065 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@H]([C@H](C)CCC(=O)O)CC[C@@H]12 2356641226 JHGQJZQUDSQYBO-JYTPVYECSA-N 450.616 4.020 0 1 JIAF C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356661747 NNYKOYIGBZQYAI-BKIQEZASSA-N 492.741 4.276 0 1 JIAF CCCC=CC=CC[C@@H]1C[C@H](O)[C@@H]2C=C(C)C=CC=C[C@@H](O)C[C@H](O)CC=CC=CC(=O)N21 2356787520 UZWHYVNVJGOQJX-XCRFIODOSA-N 453.623 4.306 0 1 JIAF CCCCC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC)OC(C)=O 2356799178 UCDVJJUZUIUYBP-URYYLNOGSA-N 454.604 4.497 0 1 JIAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc3c(C)cc(=O)oc3c2)c2c(F)cccc21 206032385 ZYOUWIPXZLBZAE-XMMPIXPASA-N 460.461 4.355 0 3 JIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4080826 WZTWVKAHHUKNIB-XPNTWCBSSA-N 453.970 4.340 0 1 JIAF N#CNC(=N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 11524187 ZQXZQOUNEAXZIJ-UHFFFAOYSA-N 456.775 4.499 0 1 JIAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N12 15955851 GOYNEORKEKYKKI-KCWPFWIISA-N 469.516 4.201 0 1 JIAF biogenic CCOc1cc(OCC)c2c(=O)c(OCCO)c(-c3ccc(OCC)c(OCC)c3)oc2c1 28218744 PYVQLRKNWVGWPU-UHFFFAOYSA-N 458.507 4.426 0 1 JIAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccccc3Cl)CC1=O)C2 28649139 RBSKYVYHTKRFQC-VWLOTQADSA-N 454.058 4.426 0 1 JIAF O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCCC2=O)cc1 28822881 OEFFJGICUWEINT-FCHUYYIVSA-N 478.980 4.419 0 1 JIAF C[C@H](COC(=O)N1CCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28976086 YJVWYJVIHWQADX-OAHLLOKOSA-N 487.405 4.302 0 1 JIAF C[C@H](C(=O)NCCCNCCCCN)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 40506550 YWDODCQRCJWECN-VHTHQRKJSA-N 473.746 4.397 0 1 JIAF COc1ccc(CCN(C[C@@H](O)COc2ccc3c(c2)CCCN3)C(=O)OC(C)(C)C)cc1OC 40846556 OEWNDQIJTAOSSM-OAQYLSRUSA-N 486.609 4.281 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc(C)cc2)n1 82073065 JPIMFOOJSPUZMJ-HSZRJFAPSA-N 454.615 4.273 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1ccccc1 95702305 TYQSKLCUUHTQPV-DYLHXGEVSA-N 477.580 4.240 0 1 JIAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](C2)[C@@H](c2ccc(/C=C/c4ccccc4)cc2)[C@@H]3CO)cc1 95871488 NUNOLATUTKCNJB-CTWBZRRQSA-N 483.568 4.069 0 1 JIAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OC[C@@H]2CCCCO2)c1 96286482 VZGDDWLPKWVRME-NRFANRHFSA-N 463.509 4.325 0 1 JIAF CCc1cc(=O)c2ccc(OCc3cccnc3)c(COC(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 101999660 NUCYXUQIJYRQHB-VSGBNLITSA-N 491.540 4.495 0 1 JIAF CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C(C)(C)C)C(=O)[C@H]24)cc1 102148638 NNWNHKGYQAUGQH-NCZNBGEYSA-N 493.648 4.147 0 1 JIAF CC(=O)O[C@H]1CO[C@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)[C@H](O)[C@H]1O 137713658 GKCBYTVPJRUVKI-ZCMONZRYSA-N 474.594 4.160 0 1 JIAF COCc1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)oc2ccccc12 169703206 CGVPVPLEGIUFHW-UHFFFAOYSA-N 465.481 4.459 0 1 JIAF Cn1c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cc2cnc(Nc3ccc(Cl)cc3)nc21 198734721 ZKOJYIDLWPSYGM-UHFFFAOYSA-N 461.330 4.212 0 1 JIAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1 204876611 QMZPKFXBKKQXCI-AREMUKBSSA-N 470.997 4.384 0 1 JIAF COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3C2CCC2)nc(-c2ccnn2-c2ccccc2)c1=O 224838197 FFESNEXZYDHJIT-UHFFFAOYSA-N 499.546 4.410 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(N4CCN(C)CC4)cc3[nH]1)C(=O)OC2 586915028 FZTGNIGCGAZTDS-YAXRCOADSA-N 490.604 4.129 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(O)c2[nH]1 586935088 BXHPGVQXYSCOOG-CQSZACIVSA-N 458.765 4.360 0 1 JIAF O=C1COc2cc3[nH]c(Cc4ccc(NC(=O)c5ccc(Br)o5)cc4)nc3cc2N1 587007238 FORALZJEBNXNDA-UHFFFAOYSA-N 467.279 4.092 0 1 JIAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(Br)ncc(Br)c2[nH]1 587037974 BKUBPQFLEYUHKW-UHFFFAOYSA-N 476.154 4.348 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2cc(C)cc(Br)c2[nH]1 587180434 OPNCRTPTSXTNIU-UHFFFAOYSA-N 458.097 4.496 0 1 JIAF COC(=O)C[C@@]1(c2ccc(C(=O)OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354092 TYWHRLWNBWZHCD-OZXSUGGESA-N 464.445 4.135 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCN4CCCC4)c(Br)c1)[C@@H](C2)C3=O 587412995 LHXAESRKYSQNDZ-GAJHUEQPSA-N 458.352 4.421 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CS(=O)(=O)c1cc(C(F)(F)F)ccc12 587547627 LZLTZJAPJQPDHH-RXVVDRJESA-N 462.401 4.055 0 1 JIAF Cn1cc([C@@]2(c3ccccc3C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C(=O)O 587574147 ATIPWHVHLLNSOW-AMGIVPHBSA-N 485.448 4.033 0 1 JIAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c(O)ccc(O)c21 587608220 KDYZGKIJFZFICH-WNCULLNHSA-N 452.418 4.253 0 1 JIAF CCOc1ccc(-c2nn(C(=O)CCN3C[C@H](C)O[C@@H](C)C3)c(=O)c3ccccc23)cc1OCC 587670814 UBUPNXTWHUJFJB-OALUTQOASA-N 479.577 4.000 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCNCC2)(c2ccc(Br)cc2)N1 587675673 ANVKTNNEMNJDRO-LHSJRXKWSA-N 497.250 4.034 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587733177 PWVAEDOUTRZXPN-QKVFXAPYSA-N 452.295 4.293 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2ccnn2C)N1 587755518 AOVKWXWYERVTLV-WAWZGNHOSA-N 481.410 4.281 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)o2)cc1 587842648 VISYBPXSHTVFSA-GTJPDFRWSA-N 479.371 4.380 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)N2CCCC2)cn1 587866257 HPQWZHIESSYZAV-UHFFFAOYSA-N 466.485 4.136 0 1 JIAF Cc1cc([C@]2(CC(=O)C(F)(F)F)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c(C)o1 962636873 KCFYVGNUBBQKBB-GOTSBHOMSA-N 460.452 4.308 0 1 JIAF COC(=O)[C@]1(CC(=O)c2ccc(C)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962958952 QRIYQZHRUDIMNK-XMMPIXPASA-N 461.480 4.307 0 1 JIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc3c(c2)CCC32OCCO2)N1 963180349 PWMGCRHEAPQULT-APWZRJJASA-N 453.844 4.193 0 1 JIAF CN1CCc2cnn(C)c2[C@@]1(C[C@H](NCc1ccc(F)cc1)C(=O)O)c1ccc(C(C)(C)C)cc1 963956297 VOYKAJPVTXSSKA-RBJSKKJNSA-N 478.612 4.221 0 1 JIAF O=S(=O)(Nc1ncc(Cl)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F 1772624192 XKBRSTVJHZNPSS-UHFFFAOYSA-N 465.403 4.430 0 1 JIAF NC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1 1857536417 ODSCFSVBFVSJFO-UHFFFAOYSA-N 452.392 4.417 0 1 JIAF COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2ccc3c(c2)COC3=O)cc1OC 1857601361 HXOYAAXRJDDHGR-UHFFFAOYSA-N 487.464 4.165 0 1 JIAF CCN(CC)c1ccc2cc(C(=O)Nc3c(C(=O)O)cnn3-c3ccc(C)cc3)c(=O)oc2c1 1857774112 KERDYJJKLFAUTI-UHFFFAOYSA-N 460.490 4.084 0 1 JIAF CCc1nc2c(OC[C@H]3COc4ccccc4O3)cccn2c1N(C)C(=O)c1ccc(OC)cc1 61907079 KIFCJVYEMJOCEK-HXUWFJFHSA-N 473.529 4.401 0 3 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]1(C)C2=O 100067717 DNFJSIPZGYBGON-NRQRQPCMSA-N 468.546 4.364 0 3 JIAF in-vitro COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)c1OC 768984 CYVOAFYDFBSLBE-OFNKIYASSA-N 454.910 4.401 0 1 JIAF CCOC(=O)c1ccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(CC)cc4)c32)cc1 8604354 GDGJELBRPIGQEI-UHFFFAOYSA-N 472.545 4.182 0 1 JIAF COc1cc([C@@H]2COc3cc4c(cc3[C@H]2O)-c2c(cc(O)cc2OC)CC4)cc(OC)c1O 13378545 UQRXDLDKKPPLEI-UQBPGWFLSA-N 450.487 4.099 0 1 JIAF biogenic Cc1cc(C)c(C2=NO[C@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)cc1C 13489923 JJGBLSFDLDTANJ-QHCPKHFHSA-N 463.559 4.058 0 1 JIAF N=C(Nc1ccccc1I)Nc1ccccc1I 13733745 SAPQZYMPGUOQOF-UHFFFAOYSA-N 463.060 4.355 0 1 JIAF COc1ccc(-c2nc(CCC(=O)c3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1 29549462 YNXQLKLTHNGTFK-NRFANRHFSA-N 450.516 4.368 0 1 JIAF Cc1ccc(Oc2cnn(C)c(=O)c2Nc2cccc(C(=O)NCCc3ccccn3)c2)c(C)c1 35711176 FXBSGAMHAWZIJD-UHFFFAOYSA-N 469.545 4.301 0 1 JIAF COc1cc(C(=O)c2cc(-c3ccc(OC)c(OC)c3OC)sc2N)cc(OC)c1OC 35801819 FAKXVQRWWXYOJK-UHFFFAOYSA-N 459.520 4.280 0 1 JIAF CCNC(=O)N1CCc2ccc(Oc3nc(NCc4ccccc4OC)ncc3C)cc2CC1 45302171 GHLJEFIAAUFCAS-UHFFFAOYSA-N 461.566 4.328 0 1 JIAF C[C@H]1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NC2CCCC2)n1 45368854 SCLSFPNHIFVIDL-FQEVSTJZSA-N 450.631 4.438 0 1 JIAF CN(C)Cc1cccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)c1 72177013 YNOWTDDOXUMSHZ-QFQXNSOFSA-N 483.616 4.324 0 1 JIAF COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@H](C)O)ccc1-n1cnc(C)c1 73198647 ZSXIXOQFSWLHFD-UPYDVREFSA-N 462.525 4.385 0 1 JIAF CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3ccccc32)c1 95581112 KMPWTLMBZMLPFZ-UHFFFAOYSA-N 474.995 4.236 0 1 JIAF O=S(=O)(c1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95875678 YJFCQCPZICPJOQ-QKDODKLFSA-N 480.605 4.106 0 1 JIAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904706 QOZXZLIIDCIPSM-PWWKTKHKSA-N 493.510 4.467 0 1 JIAF OC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN(Cc2ccccc2)CC1 96175038 BXMIWWRRFNMNOL-UHFFFAOYSA-N 465.557 4.350 0 1 JIAF CC(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1 113488299 WXQJLYIEDLXERF-UHFFFAOYSA-N 456.474 4.391 0 1 JIAF CNC[C@H](Nc1ncnc2c(C(N)=O)cc(OCc3ccccc3)cc12)c1cccc(Cl)c1 114342564 OPYPJZSJHHSMJL-QFIPXVFZSA-N 461.953 4.334 0 1 JIAF Cc1cc(Nc2cc[nH]n2)nc(C[C@]2(c3n[nH]c(=O)o3)CC[C@H](Oc3cccc(Cl)c3F)CC2)n1 116365320 ODIUNKSOMOLOOF-RJSOSXLCSA-N 499.934 4.223 0 1 JIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(CN2CCCCC2)no1 118706050 SJMVAOWOXYNAGF-UHFFFAOYSA-N 454.527 4.267 0 1 JIAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C2CCCC2)CC1 144251658 LHWDYVTXKCBDSI-UHFFFAOYSA-N 467.577 4.464 0 1 JIAF O=C(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)[C@@]12CCC[C@H]1C[C@@H](NC1CCOCC1)C2 169710334 TXFLNOPTEGFOID-XZDHIHRUSA-N 465.560 4.072 0 1 JIAF CO/C=C(C(=O)OC)\C(C)=C\C=C/c1ccc2c(c1)OC(C)(C)[C@H](OC[C@H]1OC1(C)C)CO2 215415298 GQNXUZDKRRAAIW-ANQWCHRFSA-N 458.551 4.462 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(OCc3cccc(F)c3)cn2)n1 221128754 BMNKOBUGYFNKBC-HNAYVOBHSA-N 452.490 4.139 0 1 JIAF Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4CC4CCN(C(=O)C5CC5)CC4)cc3)ccc21 223437996 UUOYALCZCRXMAS-UHFFFAOYSA-N 481.600 4.010 0 1 JIAF O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1CC1CCCCC1 299839055 PORHWQUNKOJZAB-UJLGHMMASA-N 490.644 4.023 0 1 JIAF CN1CCC(NC(=O)c2ccc(Nc3ncc(Br)c(NC4CCCC4)n3)cc2)CC1 299856137 CERFFPJDBQMQTN-UHFFFAOYSA-N 473.419 4.161 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299878727 JPJWJYPEKJPWOX-ZIDKLCIESA-N 456.627 4.029 0 1 JIAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586891196 NIZCITZVXLGZHA-LJQANCHMSA-N 463.437 4.170 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cncc(Br)c3[nH]2)C[C@H]2CCCC[C@@H]21 586960646 NPCSWRCZIRPTOG-BVGQSLNGSA-N 461.385 4.415 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(COc3ccc(Br)cc3C)[nH]c2c1 586980674 DFTIKIHXBSKMPZ-UHFFFAOYSA-N 452.374 4.243 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587169301 AYHCKLAYHRTBQP-OAHLLOKOSA-N 451.310 4.472 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@]1(CO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338382 NZEBXMPMNRWOPM-LPPUWEFUSA-N 469.509 4.429 0 1 JIAF C[C@]1(c2cccc(N3C[C@H](C(=O)O)CC3=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342392 DUSIOMWEXZXGFB-VHQWSNNFSA-N 475.472 4.243 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550021 YXCHURXODKNULX-JTSKRJEESA-N 452.260 4.272 0 1 JIAF CCOC(=O)C(C(=O)OCC)c1cc(OCC)n([C@@H](COc2cc(F)cc(F)c2)N=O)c1OCC 587944365 FWVPPYDGAQJOCR-SFHVURJKSA-N 498.479 4.118 0 1 JIAF COC(=O)c1sccc1-n1cc([C@@]2(c3ccc(F)cc3)NCCc3ccc(F)c(C)c32)nn1 962142991 HMCOIYBPCOQPLD-XMMPIXPASA-N 466.513 4.140 0 1 JIAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21N[C@H](C(=O)O)Cc2cccc(F)c21 962897841 NRHHEJMJJXFYHZ-BXNTWDOXSA-N 467.581 4.411 0 1 JIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2ccccn2)(c2ccccc2Br)N1 963234689 VFMOUYSMEAHYPM-ZJSXRUAMSA-N 460.331 4.283 0 1 JIAF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](CO)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963381294 UHSVVRFSFUPDAQ-BHBYDHKZSA-N 499.563 4.339 0 1 JIAF COc1ccc2c(c1OC)[C@](COC(C)=O)(C(C)(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805513 DWAKKNGIKAADGE-MUUNZHRXSA-N 492.572 4.257 0 1 JIAF CCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1 1772635793 VVLAPGRYJYZCGV-UHFFFAOYSA-N 498.543 4.349 0 1 JIAF Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(O)c4)[C@@H](Cc4ccccc4)C3)cc2c1 1857551406 HOQCYQOMABOIKU-QHCPKHFHSA-N 453.542 4.278 0 1 JIAF CC(C)n1c([C@H](CCCNC(=N)CF)NC(=O)c2ccccc2C(=O)O)nc2ccccc21 1857639413 JZRDPEAGNBJDEV-IBGZPJMESA-N 453.518 4.103 0 1 JIAF CO[C@H]1O[C@@H](OC)C2=C3[C@@]1(C)CC(C)(C)[C@@]31Oc3c(c(=O)oc4cccc(O)c34)[C@@H]1C[C@H]2C 2356395990 ZVJWMJZJFIRDRA-DYEJLEPQSA-N 454.519 4.461 0 1 JIAF CC1(C)C[C@@H](NC(=O)Cc2ccccc2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12 2356454005 VGHYMGKFRYAHOD-NPLHHVMXSA-N 466.622 4.371 0 1 JIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)OC 2356709458 FIXJQRIEAIDXEN-BDTNDASRSA-N 453.645 4.400 0 1 JIAF Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccccc3F)n2n1 8680342 QQNOGLCRGGVBLR-UHFFFAOYSA-N 475.553 4.273 0 3 JIAF CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2 12470518 RZMWVSKLYKWZJW-JOCHJYFZSA-N 492.599 4.085 0 3 JIAF NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Br)cc2)cc1 61704701 XGGIHZZGQLXCAR-OAQYLSRUSA-N 456.365 4.452 0 3 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 786106 CENLFZLXIYSKLF-RTWAWAEBSA-N 488.462 4.295 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCOc1ccccc1 4153952 RDDXFUHQVMKLIF-AHWVRZQESA-N 460.530 4.381 0 1 JIAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)NCCCN2CCCC2=O)c1 4320530 QVQVVOKEYWPQPY-UHFFFAOYSA-N 463.534 4.158 0 1 JIAF C/C=C(/C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]21C 14782172 WAJCGTCCWFRXDF-WFWOCBERSA-N 478.607 4.325 0 1 JIAF endogenous,in-man I/C=C\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 26569646 MVOKEKQSURFUIZ-GHXNOFRVSA-N 462.375 4.359 0 1 JIAF CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1 28827364 URHOPXMUZHWVON-SOLBZPMBSA-N 455.665 4.472 0 1 JIAF CCOC(=O)C1CCN(c2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82126720 QTOBEJQUNCEZBE-UHFFFAOYSA-N 450.539 4.039 0 1 JIAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143398 KMBDCWRMPAHLQG-PXNSSMCTSA-N 468.598 4.468 0 1 JIAF Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12 88345668 QNFOVYNDSJRVNO-UHFFFAOYSA-N 490.523 4.148 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 95726253 BZIXEIAABSMXIA-MPCDZSKCSA-N 495.595 4.170 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccn1)CC31CCN(Cc2ccccn2)CC1 95865392 ZVJGHRKPNKOHTJ-HHHXNRCGSA-N 497.643 4.060 0 1 JIAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1 95902152 HYQMBLXITOJPAN-WFHOOFKDSA-N 487.556 4.032 0 1 JIAF CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccn43)C2)CC1 100618437 APYVOVVBVWBVBQ-MEMLXQNLSA-N 454.578 4.264 0 1 JIAF O=C(Cc1ccc(Cl)c(Cl)c1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2 101641442 FHZXAQIIKYSFPE-MDPIYQRISA-N 494.850 4.316 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@@H]1CCc2nc(N)ncc2C1 103253164 ZZHXEFFSUPBZMI-HHHXNRCGSA-N 470.665 4.117 0 1 JIAF CC1(C)[C@H](O)CC[C@]2(C)[C@H]3[C@H](O)C[C@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)C[C@@]3(O)CC[C@@H]12 136128004 WIYNNRAMPXOSHH-ALKAMXOTSA-N 492.741 4.278 0 1 JIAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC1(O)CC(F)(F)C1 140506054 LHIJZZNBPHAXFD-UHFFFAOYSA-N 487.890 4.353 0 1 JIAF O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(NC4CC4)n3)c(F)c2)CC1 169350852 RSENFLZJOYMNPJ-UHFFFAOYSA-N 465.460 4.479 0 1 JIAF COc1ccc([C@@H]2C(C(=O)OC/C=C/c3ccccc3)=C(C(OC)OC)N=C[C@@H]2C(=O)O)cc1Cl 169727768 FIKMDSGXQRZVPM-WYXUPOIBSA-N 499.947 4.347 0 1 JIAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ncccc2C(F)(F)F)C3)c1 226053787 LXIQPKJCVPKZCM-BXWFABGCSA-N 457.456 4.062 0 1 JIAF COc1cccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](c3ccc4c(c3)OCO4)C2)c1 299850955 DJEAYWFUJHAZGS-OAQYLSRUSA-N 490.512 4.441 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299886474 XFWASMIDWVAAAW-IBFJUEKESA-N 461.965 4.160 0 1 JIAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)[C@@H]2CCCCN2c2ccccc2)cc1Cl 473154454 HRNVXNSOTQUOOB-IBGZPJMESA-N 462.381 4.151 0 1 JIAF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3cnnc(O)c3[nH]2)cc1 586960551 WYXFNQYQRLURPD-KRWDZBQOSA-N 459.572 4.345 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(Br)c(Br)cc2[nH]1 587231864 ROBZIXMBCSUOFF-WDEREUQCSA-N 459.182 4.124 0 1 JIAF NC(=O)Cc1cccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1N 587341247 YDKGQNZNXABYCH-GGXMVOPNSA-N 482.511 4.444 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nncc(-c4cccc(OC)c4)n3)c(=O)c3ccccc23)c(O)c1 587664359 FQJFTOBLGGCNRZ-UHFFFAOYSA-N 494.555 4.465 0 1 JIAF CCOC(=O)N1CC[C@@](C)(N2CCC3(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc23)C1 587757614 AMUDFDZFKZCQRE-YCRPNKLZSA-N 468.411 4.034 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)N(C)C=C2OCc2ccccc2)N1 587760083 OBIAUQPSOSWGHP-FATZIPQQSA-N 473.342 4.290 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCN(C)CC3)n(C)c3ccccc23)N1 587769143 XGQPCBWINUXSLU-WNSKOXEYSA-N 471.418 4.455 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587794867 HVKBMTZIKIIEDV-LFVRLGFBSA-N 478.358 4.108 0 1 JIAF CCOC(=O)c1cnc(SC[C@@]2(C(C)(C)C)c3cc(OC)c(OC)cc3C[C@H](C)N2C)nc1O 962573446 RWROQCSNZHFFBU-MQNRADLISA-N 489.638 4.286 0 1 JIAF CCOC(=O)[C@@]1([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)NCCc2cc(-c3ccccc3)ccc21 962661752 AMFSQGQGWBDUEG-NEKDWFFYSA-N 478.589 4.084 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12CC[C@@H](CC(=O)O)C2 962986928 JVLURLAREMJFEH-MRDQGFSESA-N 485.964 4.485 0 1 JIAF Cc1c[nH]c(C)c1[C@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963060310 DKXMLFOOXDKCNY-CUVVAGTFSA-N 467.566 4.374 0 1 JIAF COc1cccc2c3c(cnc12)CCN[C@@]3(CN(CCO)Cc1ccccc1)c1ccc2c(c1)CCO2 963065067 IVHBNPSSBXWBNH-HKBQPEDESA-N 495.623 4.062 0 1 JIAF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccc4c(c3)OCO4)nn1)CC2 1772655747 BJKXUWZUNCEJBE-VQIMIIECSA-N 491.544 4.023 0 1 JIAF C[C@H](Cc1nc(=Nc2ccc(Br)cc2)s[nH]1)NC1CC(C)(C)NC(C)(C)C1 1857650203 JQWSIZXSAKINJI-CYBMUJFWSA-N 452.466 4.296 0 1 JIAF CN[C@@H]1[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)C[C@H]1OC 2356598621 VPLNNEMLBWLRFQ-AHVUYOMCSA-N 491.713 4.472 0 1 JIAF C=C1NC(=O)C2=C1[C@H](C(=O)O)[C@](C)(C(C)=CC=CC=C[C@H](C)[C@H](O)CC)C1=C2[C@H](C)[C@@H](O)CC1 2356714877 LYDLCIJXMDSHBW-MXXMPSHXSA-N 467.606 4.200 0 1 JIAF O=C(NCc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1 13657018 RRCDKCYXDGVASI-KNQAVFIVSA-N 460.368 4.269 0 3 JIAF O=C(NCc1ccccc1Br)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 768527 RIJPDCRNHKWTIK-TZIWHRDSSA-N 483.362 4.158 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(OCC)cc1 791034 LEHNDOSAHJDFAK-WLZFEBIDSA-N 456.627 4.277 0 1 JIAF COc1c(Cl)cc(C(=CCC(=O)O)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O 1652855 VGNRTECDWNOIMZ-UHFFFAOYSA-N 455.246 4.313 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4050839 OXZDLAAFLACGIR-WXOSOQMESA-N 463.347 4.203 0 1 JIAF O=C(O)C[C@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)NC3CC3)c2)c1)c1ccccc1 13436735 DQDKTWDDEKWFKO-QHCPKHFHSA-N 479.558 4.132 0 1 JIAF CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3=O)cn2)C1 34643267 IGXAHOUGRSJGEA-HXUWFJFHSA-N 465.479 4.265 0 1 JIAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1 49068337 MMDIHBJNYISZAS-HSQYWUDLSA-N 454.640 4.147 0 1 JIAF COc1ccc([C@@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=C3SCCC(=O)N32)cc1OC 49088231 CPYWLBNHFYMKHP-XZOQPEGZSA-N 450.560 4.269 0 1 JIAF CC(C)N1CCC[C@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1 64532066 GBBVOKIZLSFESL-AWEZNQCLSA-N 464.016 4.277 0 1 JIAF O=C(OC1=CC(=O)N(C(=O)OCc2ccccc2)[C@H]1COCc1ccccc1)c1ccccc1 72183791 YPSLHUJKJMWSPM-QHCPKHFHSA-N 457.482 4.492 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccccc2F)CC1 82152109 AWZUGACSFLQDDN-WKABAGCOSA-N 479.600 4.070 0 1 JIAF CC(=O)N1CCN(c2ncc(C(=O)N(C)CC(C)C)c(-c3ccc(-c4ccccc4)cc3)n2)CC1 82159090 QCHOWLBSQFMHBQ-UHFFFAOYSA-N 471.605 4.207 0 1 JIAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82192975 IENIPBRCZGILKN-DNQXCXABSA-N 482.621 4.129 0 1 JIAF CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)C1=CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 84711701 QUGMJAYSRDUJID-WOSWGKDQSA-N 458.683 4.469 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C 95679858 BPHAQERUQOHSPG-RRQZXNHTSA-N 459.631 4.031 0 1 JIAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)cc1 95878525 HYFMLNOLYDBDMD-QGUKFAFCSA-N 473.548 4.184 0 1 JIAF NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c3c([nH]c12)CC[C@@H](C(=O)N1CCOCC1)C3 113201007 ZWTBOIGTWGVRRR-CQSZACIVSA-N 472.372 4.204 0 1 JIAF C[C@H](C(=O)O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 169621717 MCVJTZAENNGXTM-IWIMKRDRSA-N 450.660 4.475 0 1 JIAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(C3CCCCCC3)n2)CN1 169707027 XWCFOPDLABPELD-OAHLLOKOSA-N 450.461 4.419 0 1 JIAF O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 169711109 CQUFCEROSHHDTD-AKIFATBCSA-N 454.611 4.483 0 1 JIAF NCCCOc1c(Cl)cc(Cl)cc1C[C@@H](N=O)C(=O)NCCc1c[nH]c2ccccc12 169719376 HIJWUKDFBBRMOK-HXUWFJFHSA-N 463.365 4.239 0 1 JIAF C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 261125155 KCGMIQQXZFFRLL-BMUZLZIBSA-N 491.669 4.467 0 1 JIAF COc1cc2nc(N(C)CCCCN3CCCC3)[nH]c(=NCCCCCN3CCCC3)c2cc1OC 473112591 FLSMAKDRXCUGTG-UHFFFAOYSA-N 498.716 4.059 0 1 JIAF COC(=O)[C@H]1Cc2nc3ccc(O)c4c3c(c2[C@H]1C(=O)OCc1ccccc1)-c1ccccc1C4=O 586993693 ZCVMHPCLGYKYDE-MBSDFSHPSA-N 479.488 4.324 0 1 JIAF C[C@@H](c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587127943 CKWVRFLWYCMGHO-ZETCQYMHSA-N 453.849 4.148 0 1 JIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587223819 GPAKDCKXPDKATP-HNNXBMFYSA-N 484.965 4.101 0 1 JIAF CCOC(=O)c1cc2c(nc1O)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344589 HCHWGBLJOLALGQ-NVQXNPDNSA-N 463.461 4.399 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360396 VDLCZSQHBVLCMV-SHQCIBLASA-N 492.455 4.037 0 1 JIAF O=C(O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(Br)cc2O1 587548146 SGEDELPUVYWAEB-WMZHIEFXSA-N 481.254 4.373 0 1 JIAF C=CN1CCCC[C@H]([C@@]2(c3cccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587594157 LPYRXDKKBSUMIN-HRRBBWQUSA-N 456.498 4.417 0 1 JIAF O=C(CN1CCN(Cc2ccccc2Cl)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656234 DATYTCVJYVFMQW-UHFFFAOYSA-N 490.966 4.314 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cnc4onc(C)c4c3)c(=O)c3ccccc23)cc1OCC 587670384 WOCHUXUWPODAAO-UHFFFAOYSA-N 470.485 4.394 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760207 JOIZAFWEVJGOEK-LACYOAMESA-N 485.394 4.138 0 1 JIAF CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCN1CCOCC1 587773159 JOGUJLNOWYQAJM-VOIUYBSRSA-N 493.417 4.322 0 1 JIAF CCOC(=O)CC[C@]1(c2ccccc2SC)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962637187 QWQGCFLJWDIDDX-AVRDEDQJSA-N 483.508 4.493 0 1 JIAF CC(C)(C)OC(=O)C[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700131 FRRSJZBHHSBKKZ-XMSQKQJNSA-N 453.432 4.419 0 1 JIAF COc1cc(OC)cc([C@@]2(c3ccc(C)nc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962765889 OAUKUQUDDYNLIA-LADGPHEKSA-N 456.464 4.345 0 1 JIAF CN1CCc2c(Br)cccc2[C@H]1c1ccc([Si](C)(C)c2ccccc2CO)cc1 963278848 CQEVDBVCEXPUTG-RUZDIDTESA-N 466.495 4.341 0 1 JIAF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)cs1 1251571548 BGXLBUTZRBLCRQ-UHFFFAOYSA-N 452.355 4.332 0 1 JIAF Cc1ccc(-n2nc(C3CCN([C@@H]4CC[C@@H]5C[C@H]54)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 1772570281 NDRPCEBTEPCJNG-QFZWGZQFSA-N 481.604 4.454 0 1 JIAF CC(C)N1C(=O)COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc21 1857553553 MTCZJEUUIKJSRL-UHFFFAOYSA-N 475.929 4.476 0 1 JIAF COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1-c1ccc(=O)n(CC(=O)N(C)C)c1 1857556277 ZUHRGFTXPHXNKT-GOSISDBHSA-N 485.588 4.345 0 1 JIAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CCC(=O)CCC[C@@H](C)CC=C[C@H]3[C@@H]1O 1857743221 MUWRTUOAFXGGOC-HYOFWYMZSA-N 479.617 4.068 0 1 JIAF O=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]12 1857761529 FGQIASLJNVUNSW-QFIPXVFZSA-N 490.357 4.035 0 1 JIAF O=C(N1C[C@H](O)C=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1 1857769909 XIJZONOVYVLTTL-CLJLJLNGSA-N 466.541 4.398 0 1 JIAF CCCC[C@@H]1C(=O)N[C@@]23C[C@@]45C(=C(CC)CCC[C@H](OC)C(=O)[C@]4(C)[C@@H]12)Oc1c(O)ccc(c15)C3=O 2356798874 SYARXBGGPNGJBS-IDJXNLDWSA-N 493.600 4.352 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4080582 LHQKHWBXFCNOLT-VWNXMTODSA-N 472.992 4.239 0 1 JIAF CCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 13517827 LQSPBMZMOPAOOK-OZBXUNDUSA-N 457.574 4.107 0 1 JIAF C[C@@H](CN1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1cccc(F)c1 22931004 OSMWOUQXOWZMEO-CVDCTZTESA-N 464.564 4.190 0 1 JIAF COC(=O)[C@H](Oc1nc(OC)cc(OC)n1)[C@@](C)(Oc1ccc(SC)cc1)c1ccccc1 26254168 RDRXGODJFLFYPJ-URXFXBBRSA-N 470.547 4.131 0 1 JIAF CC(C)C[C@@H](N)C(=O)NC1CCN(C(=O)CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 28456715 UUYQRFUJCWIBQP-RUZDIDTESA-N 471.592 4.358 0 1 JIAF CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2NC(C)=O)n1 28523947 XEYFCGJWWUXVKZ-UHFFFAOYSA-N 464.453 4.449 0 1 JIAF COc1cc(Oc2ncccc2-c2n[nH]c(Nc3ccc4c(c3)OCO4)n2)cc(OC)c1OC 28530223 IHBUEHMYZRSFKQ-UHFFFAOYSA-N 463.450 4.157 0 1 JIAF Cc1ccc2cc(S(=O)(=O)CCC(=O)N(C)C3CCN(c4ccnc(C)c4)CC3)ccc2c1 29132850 MAKIUNGQKOQJQS-UHFFFAOYSA-N 465.619 4.143 0 1 JIAF C=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CCC)C1=O 33990400 NBOUPMNHRXSDBV-VBANMALSSA-N 488.632 4.063 0 1 JIAF COc1c(NS(C)(=O)=O)ccc2c1CCC[C@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 40914819 SZNFIHWYZNOFGZ-HXUWFJFHSA-N 475.680 4.406 0 1 JIAF CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCCC4)cc3)sc12 53295885 TZKGKCWVAXFPRZ-UHFFFAOYSA-N 466.563 4.166 0 1 JIAF O=C(O)c1ccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)cc1 58582456 KFRHIFMJBBRWCK-XCVCLJGOSA-N 495.276 4.254 0 1 JIAF COc1cc2nc(Nc3ccccc3-c3ccccc3NS(C)(=O)=O)nc(N)c2cc1OC 73223857 WXWDBIASVLVPAH-UHFFFAOYSA-N 465.535 4.011 0 1 JIAF CN(C)CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82081128 BDYHDADJPCYMFH-NRFANRHFSA-N 466.607 4.113 0 1 JIAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H](N)[C@H]3O)[C@@H]2C)CC=C1C 85599469 IIEQWBLYNQNMHG-LQJOTGEPSA-N 473.654 4.398 0 1 JIAF COCCCn1c(-c2ccc(O)c(OC)c2)cc(=O)c2c(=O)cc(-c3ccc(O)c(OC)c3)sc21 95872518 TYUJXXMUQVSFQG-UHFFFAOYSA-N 495.553 4.222 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1cccc(F)c1)[C@@H](CO)N2 95878796 VCVPLNABYDCRRJ-QFZRFWILSA-N 468.550 4.040 0 1 JIAF CCCCOc1ccc(-c2nc3cc(C(=O)NCCOCCO)ccc3n2Cc2ccco2)cc1 96913797 SBFMZVNXXRFKFW-UHFFFAOYSA-N 477.561 4.262 0 1 JIAF CC(=O)NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2cc(O)ccc2O)cc1 103288378 LRCVMRQXAZXSMK-UHFFFAOYSA-N 483.933 4.096 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5cnc(C(F)(F)F)nc5)cc4=O)cc31)[C@H]1CC[C@@H](C2)N1 113223865 FACHEWMYNMVKGA-MAUKXSAKSA-N 451.452 4.154 0 1 JIAF CC1(C)c2cc(OCC3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114801650 SAPAFVSRVQDNRS-UHFFFAOYSA-N 455.558 4.399 0 1 JIAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(-n5cnnc5C)ccn34)c12 117883287 HWZZKJJFUJOUJT-UHFFFAOYSA-N 491.559 4.140 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCCC1)CC2 142778377 FJYJEQLNBGCTMQ-KAYWLYCHSA-N 468.663 4.132 0 1 JIAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2)NC(=O)[C@@H](C)c2ccccc2)cc1 145252119 DNPVFKNEACMXLY-KCXKOMAXSA-N 465.638 4.331 0 1 JIAF CN(C)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3Cl)c2n1 148084304 BYBVOCOICFPYSQ-UHFFFAOYSA-N 466.933 4.421 0 1 JIAF COc1cccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)c1 169343647 RHTUTSJWHXXFAX-PUAOIOHZSA-N 497.571 4.023 0 1 JIAF CCC/C=C/C[C@@H]1C/C=C\C=C(C)/C=C\C=C/[C@@H](O)C[C@@H](O)[C@@H](O)/C=C\C=C/C=C\C(=O)N1 169369710 VMKRIAILWBEBLR-NTDUDTBVSA-N 453.623 4.378 0 1 JIAF CCOC(=O)[C@H]1C(C)=NC(Cn2ccnc2)=C(C(=O)OC)[C@H]1c1cccc(C(F)(F)F)c1Cl 169712724 GBNVWFZKIPHTGF-IRXDYDNUSA-N 483.874 4.420 0 1 JIAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23C[C@H]4C[C@@H](CC(CF)(C4)C2)C3)cc1F 261126434 KIOKCWMVOYYACP-NHNLOJCESA-N 494.604 4.318 0 1 JIAF Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4CCO5)CC3)CC2)on1 261170156 SUYNNRLZQGBZKP-AQYVVDRMSA-N 451.611 4.405 0 1 JIAF O=C1NCCC12CCN(c1c(-c3ccccc3)cncc1-c1ccc(N3CCOCC3)cc1)CC2 299856764 BZTPEIWZQPHTME-UHFFFAOYSA-N 468.601 4.359 0 1 JIAF CSc1cccc(N=c2[nH]c([C@@H]3C=N[C@@H](CS(=O)(=O)c4ccccn4)S3)cs2)c1 473087011 JMZDXRGODKHIFL-DLBZAZTESA-N 462.647 4.084 0 1 JIAF Cc1nc2[nH]c(-c3sccc3S(=O)(=O)NCc3cccs3)nc2cc1Br 586945509 HMIAJGYKEUVTSH-UHFFFAOYSA-N 469.411 4.297 0 1 JIAF CC1=C(c2ccc3nc([C@@H]4C[C@@H]5CCCC[C@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)NNC(=O)C1 586958659 HRWCXQNODAKYPM-IMRHEYAYSA-N 491.617 4.013 0 1 JIAF CCOc1cc2oc(=O)c(-c3nc4nc(C(F)(F)F)ncc4[nH]3)cc2cc1Br 586998666 NQQIEGKVYQMUDQ-UHFFFAOYSA-N 455.190 4.306 0 1 JIAF CN1CCN(c2ccc3nc([C@@H]4C[C@@H]5CCCC[C@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)CC1 587024898 CGPLLFAAIVWSJC-IEXUWNMDSA-N 463.651 4.451 0 1 JIAF Cc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1Cl 587136316 DEZLQSSBZSBQRP-UHFFFAOYSA-N 488.766 4.114 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1SCCS(C)(=O)=O)[C@@H](C2)C3=O 587450733 UOGULVYKNWSYOT-MGPUTAFESA-N 483.405 4.083 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CN1CCN(C)CC1)(c1ccc(Br)cc1)CC2=O 587458047 PFGHUBVIMPTZEE-XMMPIXPASA-N 473.411 4.215 0 1 JIAF COC(=O)[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587550038 ZDOXBIMFFXVNEW-ROKPMTFOSA-N 497.297 4.336 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Oc2ccccc2)cc1)C(O)O 587609268 NZYHRCMUERGVQG-WNCULLNHSA-N 456.450 4.352 0 1 JIAF CCOC(=O)CCC[C@@]1(CC(=O)OCC)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961512 VIEZOJUSZAVOAC-QHCPKHFHSA-N 471.516 4.239 0 1 JIAF CCOC(=O)[C@@]1(c2ccccc2C2OCCCO2)c2ccsc2CCN1Cc1cccnc1 962996376 JOMHIHYTZGJQFS-AREMUKBSSA-N 464.587 4.444 0 1 JIAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2Cl)no1 1772576984 HJSGEOWEKHAQKS-LYGAQUJYSA-N 482.299 4.457 0 1 JIAF CC(C)Oc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cc(Cl)ccc2F)CC1 1772601125 AAXOURLTWJLDMM-UHFFFAOYSA-N 485.021 4.336 0 1 JIAF O=C(c1n[nH]c2c1CCN(CC1CC1)C2)N1CCC(c2cc(F)cc(F)c2C(F)(F)F)CC1 1772646450 RBQLXMYNDSQCDM-UHFFFAOYSA-N 468.470 4.495 0 1 JIAF Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)ccc1S(=O)(=O)NC(C)(C)C 1857609794 DTIHWBMQLBPFGH-QHCPKHFHSA-N 499.677 4.318 0 1 JIAF CC(C)(C)Nc1nc(-c2nccc(C(F)(F)F)n2)nc(=Nc2ccnc(C(C)(F)F)c2)[nH]1 1857764767 VVDJVXUCSQFDNF-UHFFFAOYSA-N 454.407 4.230 0 1 JIAF COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)C2)cc(OC)c1OC 1857766286 NKVYIPMPMGSCNR-HSZRJFAPSA-N 476.581 4.083 0 1 JIAF CN1CCN(c2ccc(Nc3ncc(Cl)c(=Nc4ccc(F)c(C(F)(F)F)c4)[nH]3)nc2)CC1 1911581483 BWRICAUVTXMEPX-UHFFFAOYSA-N 481.885 4.344 0 1 JIAF CNCOc1ccc(CC[C@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC1CCCC1 2356366251 CSYWAQTWVAGVMX-QFIPXVFZSA-N 471.594 4.163 0 1 JIAF CC=C(C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(C)(C)[C@@H]2CC[C@H](C)[C@H]3CCC(C)=C3C2)O[C@@H](C)[C@H]1O 2356404353 LJXJZVKMLZTIPP-RWWCFMEDSA-N 450.616 4.289 0 1 JIAF COc1cc(C[C@H](O)[C@H](CC(=O)C[C@@H](CC(C)C)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O 2356736159 VMXWDRVRFNKGCK-MHLNXUHPSA-N 488.577 4.129 0 1 JIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1 3650830 YKILRQIFJMFKJA-RPBOFIJWSA-N 476.504 4.163 0 3 JIAF Cc1cccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)c2ccc(C3CCCCC3)cc2)c1 61898220 QBPHFZHSOCMDAA-RUZDIDTESA-N 454.592 4.152 0 3 JIAF O=C1NC[C@H](Cc2ccccc2)N(CC2CCN(CCc3ccc(-c4ccccc4)cc3)CC2)C1=O 61936189 FMOJCCKJBLMONL-LJAQVGFWSA-N 481.640 4.178 0 3 JIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1[C@H](O)CC(=O)OCC 13832854 OMMCMADMYVGPEA-XMMPIXPASA-N 486.576 4.332 0 1 JIAF C[C@H](CCCn1nccn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28978270 CLMFHVQNEUWLFS-OAHLLOKOSA-N 469.394 4.141 0 1 JIAF O=c1cc(-c2ccccc2)c2ccc(OC[C@H](O)CN3CCN(c4ccccc4)CC3)cc2o1 40918200 WMIUFZFZPDMQDX-HSZRJFAPSA-N 456.542 4.022 0 1 JIAF COCCN1CCC(NCC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)CC1 45167419 GUJLAHLKWFYKIH-UHFFFAOYSA-N 484.044 4.476 0 1 JIAF CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3C2=O)cc1 49035341 KWWCXDNMXJKUQQ-UHFFFAOYSA-N 492.871 4.268 0 1 JIAF COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCC[C@H](C)C3)cc1)[C@H](C)S2(=O)=O 62178987 WTJRFDFYOQEAAP-AXHZCLLHSA-N 459.608 4.492 0 1 JIAF O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1 66150791 DMQIMKFFQYYLKW-QGZVFWFLSA-N 462.377 4.043 0 1 JIAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)n[nH]2)c1 68245987 SRJJNRIRROSSLD-CQSZACIVSA-N 457.538 4.175 0 1 JIAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CC2CC2)OC3)cc1 71318651 XTXABAFHFAKGDD-LMKMVOKYSA-N 451.571 4.056 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCCCN(C)C)cs1 82069277 KNBSNKMKRGNAIL-JOCHJYFZSA-N 495.645 4.435 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(Cc2nccs2)CC1 95796178 LVSKEMBJPZBXHK-HXUWFJFHSA-N 495.674 4.173 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N[C@H]2CO 95878322 GMVOXPKWKWMODR-OYDLWJJNSA-N 456.514 4.170 0 1 JIAF Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2ccccc2n1 96172512 WTPQCQMSOMQWGQ-WMZHIEFXSA-N 452.562 4.419 0 1 JIAF C[C@](O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)s2)c(Cl)c1)C(F)(F)F 98208302 KMKJDWRQGUEOJR-INIZCTEOSA-N 463.890 4.043 0 1 JIAF in-vitro O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCN1Cc1cc2cc[nH]cc-2n1 101155861 KVGTUXCSXGFUHB-AWEZNQCLSA-N 493.035 4.037 0 1 JIAF Cn1cc(S(=O)(=O)[C@H]2CC[C@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1 101232280 SLAWODYHZHIDLN-NBEIKUQISA-N 485.437 4.055 0 1 JIAF Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2nc(N3CCOCC3)ncc2[nH]1)C(F)(F)F 103250755 LBBVZEVHJCWQLW-QHCPKHFHSA-N 480.506 4.446 0 1 JIAF O=C1C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H](C2CCCCC2)[C@@H]1S(=O)(=O)c1ccccc1 169696341 BUKRPEXAGIAUJK-UPVQGACJSA-N 464.543 4.049 0 1 JIAF COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CCC[C@H]2NC(=O)C1(NC(=O)C(F)(F)F)CC1 169697129 RIOBXZSQDXGNJE-GOSISDBHSA-N 494.897 4.498 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O 210349626 WOQBVIPHRNHEPD-JOCHJYFZSA-N 493.409 4.389 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)nc2cc1OC 587026999 OKEJRTCMXVMBTB-YSSFQJQWSA-N 453.564 4.495 0 1 JIAF CSc1sc(-c2nc3cccnc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182260 CTEFBRKNPCTCEN-UHFFFAOYSA-N 479.390 4.195 0 1 JIAF Cc1ccc2c(c1Br)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587548581 UZJWAEWPWBSBFK-JTSKRJEESA-N 452.260 4.272 0 1 JIAF CC(C)OC(=O)N1CCC(n2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CC1 587582642 QPRAUSCKZBXAFS-RDGATRHJSA-N 477.517 4.474 0 1 JIAF CCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(Br)cc21 587684907 QRXMUCDJKUACRW-APBUJDDRSA-N 468.164 4.495 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(-c3cccc(F)c3)nn3cc[nH]c(=O)c23)N1 587727134 AQDUXUJGRKDLOJ-PRWKNARSSA-N 471.305 4.354 0 1 JIAF CC(=O)N(C)c1cccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587739463 HBXWXHNKSWOKQI-GXNIMGGQSA-N 460.391 4.424 0 1 JIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587761577 QCQZZFYRYWZXIZ-FMKFIRIRSA-N 461.375 4.407 0 1 JIAF CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCN1CCOCC1 587775438 SETVLGDXLSQDOY-VOIUYBSRSA-N 493.417 4.322 0 1 JIAF C[C@H](Oc1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br)C(=O)O 962656533 BGRXNZLMYKEXRD-WZCFGHDDSA-N 499.361 4.037 0 1 JIAF O=C(O)c1cccc2c1CCN[C@]21C2=C(N=C3SCC(=O)N3[C@H]2c2ccccc2F)c2ccccc21 963125277 SPKZUTRNYHOELB-LBNVMWSVSA-N 497.551 4.324 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c2ccccc21 963154797 MOAAVCTTWAORRT-LJAQVGFWSA-N 499.567 4.037 0 1 JIAF C[n+]1ccn([C@H](Cn2cnc3ccc(Cl)cc3c2=O)c2cc3cc(Br)ccc3o2)c1 1772593006 YRVQHAJLMILFTI-LJQANCHMSA-N 484.761 4.474 0 1 JIAF COc1cccc(-c2cc3c(c(OC[C@H]4CCCN(C)C4)c2)OCCN(C(=O)C2CC2)C3)c1 1772606338 YBGHOLSWKQUJIM-IBGZPJMESA-N 450.579 4.214 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(c2ccnc(Nc3ncccn3)c2)C1 1857552077 ZOQMYURJGAZVPZ-KRWDZBQOSA-N 472.471 4.047 0 1 JIAF C[C@@H](OC1CCC2(CCCCO2)CC1)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1 1857555575 VYPFESJGFIVLIT-MFPRGYPFSA-N 452.548 4.380 0 1 JIAF CC(C)(O)[C@H]1CC[C@@]2(CO)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O)CC[C@@]34C)[C@H]12 2356395225 NLPJYKHHHISYNB-WETUTPDGSA-N 492.741 4.135 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1F 790341 XWEYWSUIKZDVSP-ILBGXUMGSA-N 482.596 4.260 0 1 JIAF COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492301 MGULRZRIYYMCHT-HSZRJFAPSA-N 466.578 4.256 0 1 JIAF CCCCCC(=O)O[C@@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1 13382858 FHNISFXQFOJLCB-HHHXNRCGSA-N 476.529 4.219 0 1 JIAF biogenic CC(C)=CC[C@H](Cc1c(O)cc(O)c2c1O[C@@H](c1c(O)cc(O)cc1O)CC2=O)C(C)(C)O 15212588 IACGAKDLGAVHSX-LRTDBIEQSA-N 458.507 4.207 0 1 JIAF biogenic COc1ccc(CCN2CC(=O)N3[C@@H](c4cccc(OC)c4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 26772124 HKBBTNWEDFDEJZ-UHSQPCAPSA-N 495.579 4.113 0 1 JIAF biogenic CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc3c(cc2C1)OCO3 28766500 NICLIIXTMHASHP-NRFANRHFSA-N 455.551 4.249 0 1 JIAF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CF 40533152 OJKUREGQWWDLDK-JLHVLGQBSA-N 482.571 4.434 0 1 JIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@@H]1c1cccc(OC(F)(F)F)c1 49045710 CTRQZHLDFMECBD-CVEARBPZSA-N 451.832 4.022 0 1 JIAF COC(=O)[C@@H]1C[C@H]2c3c([nH]c4ccccc34)C[C@@H](C1=O)N2CC1=C(Cl)c2cc(F)ccc2OC1 71316571 VQHMAYXWDORDHD-QMMLZNLJSA-N 480.923 4.379 0 1 JIAF CC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(Cl)c1)n2CCCO)C(N)=O 82191237 OLFIOMPXXZBTOJ-IBGZPJMESA-N 492.407 4.099 0 1 JIAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@@H](C)N3)cc1 82207176 GZJCEXRKQIKMNV-CQSZACIVSA-N 475.376 4.190 0 1 JIAF CNCCC(=O)O/C=C1\CC[C@H]2[C@@H](C(=O)C[C@@H]3C(C)(C)[C@@H](OC(=O)CC(C)(C)O)CC[C@]23C)[C@H]1C 85491537 IKKLVQWYZKTIQO-VTWSJQETSA-N 491.669 4.173 0 1 JIAF biogenic,in-vitro CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cccc(F)c2)[C@H](CO)N3C)c1 95877536 LQLVIRBLKBFKHF-YGPDHOBYSA-N 487.575 4.209 0 1 JIAF CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=CC3=C2CCC(C)C)c1 103532166 PGNUYLNYXQBVEA-JTHBVZDNSA-O 483.629 4.288 0 1 JIAF biogenic,in-vitro Cn1c2c(c3ccc(-n4ccc(-c5cnc(C(F)(F)F)nc5)cc4=O)cc31)[C@@H]1CC[C@@H](C2)N1 113223863 FACHEWMYNMVKGA-YJBOKZPZSA-N 451.452 4.154 0 1 JIAF CCN(CC)CCCNC(=O)c1ccc(Nc2ncc(C)c(Nc3cc(C4CC4)n[nH]3)n2)cc1 140748521 GURQZPLFPMBFIS-UHFFFAOYSA-N 462.602 4.334 0 1 JIAF CC(C)Nc1cc(-c2nccc3c(-n4cnc(-c5cnn(C)c5)c4)cccc23)ccc1C(N)=O 145525677 BFXCVQLICLMJTH-UHFFFAOYSA-N 451.534 4.407 0 1 JIAF CCOC(=O)[C@@H]1[C@H](c2cccc(OC)c2OC)N(c2ccccc2)O[C@@]12C(=O)Nc1ccc(F)cc12 169327929 FYLMOHNTKMGJAV-VMODYCNZSA-N 492.503 4.363 0 1 JIAF CC[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1 169707221 ZEZJDHVNNRPJPE-MSOLQXFVSA-N 458.440 4.149 0 1 JIAF Nc1nc2c(s1)[C@H](c1cc(Cl)ccc1OCC(=O)O)N(C(=O)OCc1ccccc1)CC2 206884331 JRGDPYBRJFNEMN-IBGZPJMESA-N 473.938 4.126 0 1 JIAF CO/C=C(C(=O)OC)\C(C)=C\C=C\c1ccc2c(c1)OC(C)(C)[C@H](OC[C@H]1OC1(C)C)CO2 215415388 GQNXUZDKRRAAIW-LRQAFISKSA-N 458.551 4.462 0 1 JIAF CC(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(COC(C)=O)[C@H]([C@H](C)NC(C)=O)CC[C@H]32)C1 255214520 HBCZZWVCKJYYNF-IDSUDGCUSA-N 458.643 4.138 0 1 JIAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 299881958 OXZDLAAFLACGIR-YYKCRFIFSA-N 463.347 4.203 0 1 JIAF CC(=O)Nc1ccc(O)c(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)c1 586988965 UTUXIDJJXWYSMN-UHFFFAOYSA-N 454.438 4.110 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](C[C@@H]1CCOC1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571801 MHKQFGCJANCMDD-CXPUYTBASA-N 469.534 4.290 0 1 JIAF CCOC(=O)c1c(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]c2ccc(S(C)(=O)=O)cc12 587651670 XKTGULAVJZOBAY-UHFFFAOYSA-N 484.574 4.264 0 1 JIAF CC(C)(C)[C@]1(c2ccc(CC(=O)O)s2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962621568 ADDZMAAMJHQCLI-YWZLYKJASA-N 457.470 4.162 0 1 JIAF CC(=O)c1ccc2c(c1)[C@](C)([C@H]1C[C@@H](CC(=O)O)C1(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634822 XCMKWBILILZBIQ-USVZDYLCSA-N 473.566 4.488 0 1 JIAF C[C@@]1(c2ccc(F)c(I)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760091 CXBQWNNQHIWAKQ-WBVHZDCISA-N 463.212 4.340 0 1 JIAF C[C@]1(C2CCN(CC(F)(F)F)CC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922020 PYLJRXBRDJQGSZ-JTHBVZDNSA-N 464.484 4.273 0 1 JIAF Cc1ccccc1[C@@]1(c2c[nH]c(C(=O)NCCCn3ccnc3)c2)NCCc2c1sc(C)c2C 963014020 SSHYIYDBISOBOS-HHHXNRCGSA-N 473.646 4.456 0 1 JIAF COCC[C@H]1CCC[C@]12c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963058982 AXUNEKWZGWIDAO-KYPGZQBCSA-N 472.582 4.197 0 1 JIAF COc1cc(CN[C@H](c2ccc3c(c2)CCO3)C2CCCC2)ccc1OCCN1C(=O)CCC1=O 1772571638 ZRMPDGWAJVDYKS-NDEPHWFRSA-N 478.589 4.179 0 1 JIAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(Cc4ccc(F)cc4)c3=O)noc1-2 1857568519 UVMMLCCSQCRWAG-UHFFFAOYSA-N 476.508 4.087 0 1 JIAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@@H]3c2ccc(F)c(F)c2F)on1 1911581597 MMZQCMROZVIPNU-RJFIQZMRSA-N 472.515 4.056 0 1 JIAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 767790 UNAVIGHHIVYBIC-ODGPQVTHSA-N 495.373 4.399 0 1 JIAF CCOc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCCN2CCCC2=O)cc1 4310717 RWZVNROGUKGZRN-UHFFFAOYSA-N 451.498 4.289 0 1 JIAF CCOCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832274 MTJBIGUGKLTAJV-UHFFFAOYSA-N 454.490 4.166 0 1 JIAF COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1 14971374 AILYNURCKULGFG-SANMLTNESA-N 470.573 4.054 0 1 JIAF Cc1ccc(CNC(=O)[C@@H](CC(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 15957874 RFOSIQNCWLNPCZ-LXFBAYGMSA-N 472.589 4.243 0 1 JIAF biogenic CN(C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1)c1ccccc1 16955420 ISZBFIIZBNLMFU-UHFFFAOYSA-N 490.995 4.381 0 1 JIAF N=C(c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCCC1 28234149 MTYNQJDXFWWIDO-UHFFFAOYSA-N 461.476 4.157 0 1 JIAF NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2CCc2ccccc21 28705562 DZQCNHVTWLSMFE-UHFFFAOYSA-N 451.659 4.111 0 1 JIAF CCOC(=O)c1[nH]c(Br)c(-c2cc(OC)c(OC)c(OC)c2)c1Br 29124466 LESZEJRGEJVRAA-UHFFFAOYSA-N 463.122 4.409 0 1 JIAF C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCO 29203137 HVRIYPDAXABTLC-UHFFFAOYSA-N 474.920 4.458 0 1 JIAF CC(C)(C)CCNC(=O)c1coc([C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 29210139 XXPKZGJSABLLHH-SQMWVJLWSA-N 454.567 4.362 0 1 JIAF CC(C)(N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCC2(CCc3ccccc32)CC1 29464383 LCOALDMVFQRDQJ-AREMUKBSSA-N 469.629 4.111 0 1 JIAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36184592 DNPFVBRWZDPKJF-JHRDAEMXSA-N 499.696 4.066 0 1 JIAF CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O 40934127 JHBYRHQSNOLZKK-UHFFFAOYSA-N 475.936 4.094 0 1 JIAF CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC1)O2 40974140 RTSHWIRSEUIDML-UHFFFAOYSA-N 468.402 4.326 0 1 JIAF CN(C)CCNC(=O)c1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1 45337821 NATYBDXTSGAWIY-UHFFFAOYSA-N 453.546 4.036 0 1 JIAF CCC(=O)[C@H](C)C(=O)[C@](C)(Cc1ccc(OC)c2c1Nc1cccc(C(=O)O)c1N2)C(=O)OC 49053104 VVAFRZCLVCDRMP-CANCMXDXSA-N 468.506 4.100 0 1 JIAF NCCCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 58590469 APLPSXMHNNLHAF-UHFFFAOYSA-N 469.376 4.394 0 1 JIAF O=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(CO)co2)CC1 66258762 NEXWIXZRCNIMGS-JOCHJYFZSA-N 491.485 4.191 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2ccc(N3CCOCC3)nc12 68245931 GPUZNPQEWAMVIV-UHFFFAOYSA-N 486.580 4.186 0 1 JIAF Cc1ccc([C@@H]2c3c4c(c(-c5ccccc5)n3-c3ccccc3N2N=O)c(=O)n(C)c(=O)n4C)o1 72140867 NCYBVCIDTOWOQC-JOCHJYFZSA-N 467.485 4.187 0 1 JIAF CCCCOCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82074247 COEFKDROPKZWAC-DEOSSOPVSA-N 493.604 4.288 0 1 JIAF COc1cc(C=O)ccc1OCc1cn([C@@H]2C(=O)N(C3CCCCC3)[C@H]2/C=C/c2ccccc2)nn1 82156065 HWPKNGUIGZRLQZ-SRYIUSJDSA-N 486.572 4.476 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 82198452 UULXHOVZOFZDFL-DYQZOYDYSA-N 480.605 4.210 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95690158 FHVMFMOLSIFJFC-GNBJCERTSA-N 497.611 4.294 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95702609 DNRNPMLKJGJMGB-OSWQYVSFSA-N 497.611 4.147 0 1 JIAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95875284 PCAKQQXPEFUFIK-KKUQBAQOSA-N 478.543 4.483 0 1 JIAF C[C@H](C[C@@H](O)[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 96086295 SOMSTXFUASXCDL-MUQQDHFJSA-N 490.725 4.484 0 1 JIAF in-vitro COc1cc(OC)c(Cl)c(-c2ccc(C(=O)NC3=NC(CN(C)C)=CC3)c3nccnc23)c1F 96173425 UDFRLZPFKPHZED-UHFFFAOYSA-N 483.931 4.084 0 1 JIAF C[C@@H](c1ccc(-c2cc(=O)n(C)cn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O 96178394 FZOVZNVRFYVZRW-HFJWLAOPSA-N 465.525 4.158 0 1 JIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)CN2CCCCC2)[C@@H]1c1ccccc1 100102406 ZBYTYVMPWJPWOU-QIGHUWCUSA-N 450.579 4.354 0 1 JIAF CCOC(=O)/C=C1\[C@@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1C=C[C@H]2CC1 100893720 QBHFRMUIKMAWPD-JWIDLMPGSA-N 481.556 4.151 0 1 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2CCc2ccccc2)CCCC4)C[C@@]3(O)[C@@H]1C5 101027414 LQQGHYQRJMGRFW-NFRMDYDPSA-N 482.624 4.234 0 1 JIAF O=C(c1nn(-c2ccccc2)c2c1[C@@H](Cc1ccccc1)S(=O)(=O)c1ccccc1-2)N1CCOCC1 112941026 SVIUVERZEGPQSC-XMMPIXPASA-N 499.592 4.083 0 1 JIAF CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927441 SBURZDFPMKNMGZ-ZOLRUJEBSA-N 476.610 4.395 0 1 JIAF O=C(C[C@@]1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(I)cc1 150258286 QRIIDYHUEKDUCU-INIZCTEOSA-N 462.070 4.011 0 1 JIAF O=C(c1ccc(NS(=O)(=O)c2cccc3ncccc23)cc1)N1CCC(O)(c2ccccc2)CC1 221284426 GFLZOCMYSADFCG-UHFFFAOYSA-N 487.581 4.159 0 1 JIAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255287036 ZHIOPWBNNOBQTM-FBMNSWLJSA-N 481.699 4.491 0 1 JIAF O[C@@](CSc1nnc(-c2ccc(F)cc2)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl 299868489 RMUMDZNABSVWER-LJQANCHMSA-N 465.341 4.189 0 1 JIAF CNC(=O)Cn1cc(-c2c[nH]c(=N)c3c(-c4ccc(C(=O)Nc5ccccc5)cc4)csc23)cn1 473107468 JCGAMELDFSOHNO-UHFFFAOYSA-N 482.569 4.238 0 1 JIAF O=C1CCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2 473134953 KDRGJOHIMQIJCW-UHFFFAOYSA-N 497.567 4.498 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)nc-2[nH]1 586966142 HCCCYMKUZVUECU-UHFFFAOYSA-N 484.589 4.432 0 1 JIAF CC1=C(c2ccc3nc(/C=C/c4cc(Br)c5c(c4)OCCO5)[nH]c3c2)NNC(=O)C1 587001677 OZWNSXMGUBPNMJ-GORDUTHDSA-N 467.323 4.023 0 1 JIAF CC(C)(C)OC(=O)N1C[C@H](c2nc3c(Br)cnc(Br)c3[nH]2)C(F)(F)C1 587132739 UMTFWGREMZHPRX-SSDOTTSWSA-N 482.123 4.453 0 1 JIAF COC1CCC2(CC1)NC(=O)[C@@](O)(c1cc(C)ccc1C)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587528186 XUTODJQWPDYQOR-XQTGYFQDSA-N 489.612 4.232 0 1 JIAF CCOC(=O)/C=C1/SCC(=O)N1C[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587537288 CKXCINRIRDUGAU-ASZHOJRSSA-N 477.582 4.406 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(I)ccc1O 587572946 XRDWFMVFGBAIDW-YLJYHZDGSA-N 460.223 4.405 0 1 JIAF CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581742 MFNQANZBWHWQRL-BWKNWUBXSA-N 456.454 4.458 0 1 JIAF O=C(c1cccn(Cc2ccccc2)c1=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661495 PNNHQUJUPOTFFO-UHFFFAOYSA-N 451.457 4.101 0 1 JIAF Cc1cc(Br)cc2c1NC(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587676088 CDZPMJTWBSDOBA-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(c3ccc(Cl)cc3)N=C2C(=O)O)N1 587699666 RHRRUSDZWHUJPQ-PRWKNARSSA-N 464.722 4.446 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3OC[C@@H]1C 587738024 JHAJYMMODXYTBQ-SQQOMWROSA-N 495.295 4.214 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587839008 FNIPRZQQEFRENN-XTZNXHDOSA-N 461.784 4.077 0 1 JIAF CC(=O)c1ccc2c(c1)[C@]1(CCC[C@H](c3ccnn3C)C1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627368 OZVOOIBIVGYVTI-NDIWIEOSSA-N 467.566 4.422 0 1 JIAF COC(=O)c1cc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccc(C(F)(F)F)cc2)on1 962683011 WGQLOEZWSLZPLN-HXUWFJFHSA-N 490.434 4.285 0 1 JIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2cccnc2)(c2ccc(F)cc2F)N1 962702103 HJSSGDBJVVLTGW-TZIWHRDSSA-N 452.354 4.409 0 1 JIAF COC1=C(c2cccc(OC)c2)Oc2ccccc2[C@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31 963022397 IVAUVDJDQZNUQI-XDBZFTIUSA-N 454.526 4.400 0 1 JIAF O=C1C[C@H](c2cc(F)ccc2F)[C@H](n2cncn2)[C@]2(C1)c1ccc(F)cc1C[C@@H]1CCCN12 963119014 YNSDUFWAAORUJF-UPSHQWCBSA-N 452.480 4.299 0 1 JIAF C[C@H](NC(=O)Cc1cncnc1)c1ccc(CN2CCc3cc(OCC4CC4)ccc3C2)cc1 1772592395 PFZLUWKUYCJIGB-FQEVSTJZSA-N 456.590 4.244 0 1 JIAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccc([C@@H]2CCOC2)cc1 1857605313 PCTVDWXPDCYETC-GOSISDBHSA-N 486.977 4.465 0 1 JIAF COc1ccc(-c2ccc3[nH]cc(-c4nnco4)c(=NCCCn4ccnc4)c3c2)c(OC)c1 1857621739 RBGDTHOPNKWCKB-UHFFFAOYSA-N 456.506 4.090 0 1 JIAF CC1(C)[C@H](O)c2cc3c(nc2[C@@]2(C)OC(=O)C[C@H]12)CC[C@]1(C)[C@H]3CC(=O)O[C@H]1c1ccoc1 2356390346 YLSUPZOCEGYMQL-ZBVRCYORSA-N 451.519 4.250 0 1 JIAF O=C(CCc1ccccc1)N[C@H]1C(=O)CCC[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 96018494 ZQUKFKKUXKJIDG-LMSSTIIKSA-N 452.554 4.342 0 3 JIAF COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 776872 IUKJJGAJSHHJOK-WOJBJXKFSA-N 452.507 4.068 0 1 JIAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)c1OC 4045704 SJFZDJWEIFHBNH-SQHAQQRYSA-N 473.573 4.221 0 1 JIAF CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C(C)C)[C@H](C(=O)N[C@H]4CCCC[C@@H]4C)[C@]34C=C[C@H]2O4)cc1 4127939 RCIHRZMMGGWMDF-FGUYJTJFSA-N 493.648 4.002 0 1 JIAF O=c1n(CCc2ccccc2)nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832711 FJQWCQIXMQXZEC-UHFFFAOYSA-N 463.545 4.060 0 1 JIAF C[C@@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 34803470 DGTMIMHRRNWLRG-AZOIQLNYSA-N 452.334 4.390 0 1 JIAF O=C(C[C@H]1CCCCN1c1ccnc(-n2ccnc2)n1)NC(c1ccccc1)c1ccccc1 35272202 DXHWXZWNGYBULD-HSZRJFAPSA-N 452.562 4.317 0 1 JIAF COc1cc(C(=O)N2c3ccccc3S(=O)(=O)c3ccc(Cl)cc32)cc(OC)c1OC 72110083 PNKIFAZNZVCWCU-UHFFFAOYSA-N 459.907 4.491 0 1 JIAF CC(C)(C)c1ccc([C@H](O)CNc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)cc1 73223008 OLYYIVZHAOALHJ-WUFINQPMSA-N 478.633 4.193 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82200268 VUUVCKCVFLNATR-POTDNYQPSA-N 480.605 4.298 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(=O)(=O)Cc4ccccc4)CCCCN3[C@H]2CO)cc1 95877195 TYDVUMQVQAFQQR-ULNSLHSMSA-N 490.669 4.417 0 1 JIAF CCCOc1ccc(F)c(-c2cccc(C(=O)Cc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1 96177725 BQWFQKCCQAJSJH-BPKZHXITSA-N 463.553 4.453 0 1 JIAF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 96923539 TZMCLEOCJWIHKF-JOCHJYFZSA-N 454.935 4.463 0 1 JIAF CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)CC1 101127789 VZKPTHAFKKTYRC-SZPZYZBQSA-N 475.630 4.025 0 1 JIAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@@H]2CCCN(c3ccnc(F)c3)C2)c1 103271419 AIFGLCSAVPEUSL-HXUWFJFHSA-N 497.530 4.229 0 1 JIAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1CC1CCCCC1)C[C@H](Cc1ccccc1)N2 105235992 VJEXRQNVQBXDLS-QFIPXVFZSA-N 462.569 4.378 0 1 JIAF COCCNC(=O)COc1cccc([C@@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 141918889 INVXUKJYFLAFAB-MRXNPFEDSA-N 477.590 4.376 0 1 JIAF Cc1ccc(-n2nc([C@@H]3CCCN(Cc4ccncc4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 142357640 FOVWDLHFMABPLQ-JOCHJYFZSA-N 492.587 4.250 0 1 JIAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720844 OJDDJKHPTRYFRP-XZOQPEGZSA-N 451.933 4.336 0 1 JIAF CN1CCC(c2ccc(Nc3ncc(Cl)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1 223627551 KSIYIAJUQCMDOR-UHFFFAOYSA-N 491.039 4.380 0 1 JIAF CC(=O)OC/C=C(\C)CC[C@@H]1C(COC(C)=O)=CC[C@H]2[C@@]1(C)CCC(=O)[C@@]2(C)COC(C)=O 238773546 QCUWSJLOVAEKSM-RTCTZIPZSA-N 462.583 4.340 0 1 JIAF COc1cc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc(OC)c1OC 299836485 GYOJVMLQFXYPIX-BQYQJAHWSA-N 487.534 4.012 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 299887302 YPNKGQLCFGFSAZ-MXLGZKOCSA-N 457.523 4.196 0 1 JIAF COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC/C=C/C(=O)O)cc1 473095007 WXSIBSYOYOSACX-SNAWJCMRSA-N 452.459 4.408 0 1 JIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(O)c(Br)ccc3[nH]2)cc1 586943878 IHJXVGDDWBOZJS-UHFFFAOYSA-N 478.393 4.281 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@](F)(Cl)C(F)(F)F)[nH]c4c3)cc2)CC1 587090783 XPUSBQIPVZQJIG-NRFANRHFSA-N 483.897 4.486 0 1 JIAF CCOc1ccccc1[C@@](N)(c1nc2cccc(I)c2[nH]1)C(F)(F)F 587091475 DLVWUOANUVWBQK-MRXNPFEDSA-N 461.225 4.331 0 1 JIAF C[C@H](c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587127942 CKWVRFLWYCMGHO-SSDOTTSWSA-N 453.849 4.148 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCC(=O)c4ccc(F)cc4)[nH]c3c2)cc1 587164270 ZVMRDALTPLUYHH-UHFFFAOYSA-N 453.495 4.327 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(F)cnc(Br)c2[nH]1)c1ccc(F)cc1 587170331 REVBSQZJGMTFLS-HNNXBMFYSA-N 479.306 4.067 0 1 JIAF N=c1[nH]cc2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)nc-2[nH]1 587225482 WZVFZQMQZORKAV-HSZRJFAPSA-N 462.513 4.345 0 1 JIAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348070 GFVHYWPLEGPOAQ-HOFKKMOUSA-N 496.487 4.375 0 1 JIAF CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587530572 CFQXKFVGEKLFDU-MHZLTWQESA-N 497.613 4.164 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587734897 SLOUZZPHHDOKHC-DMZKTXOQSA-N 463.322 4.341 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832824 DAWBGIFWDWPTDS-XUSGNXJCSA-N 450.304 4.002 0 1 JIAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2ccc(Oc3ccc(F)cc3)c(F)c2)c1OC 587946318 VENSOFIPEZNZGP-UHFFFAOYSA-N 461.417 4.067 0 1 JIAF COc1cc2c(=O)nc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]c2c(OC)c1OC 653827649 ANIOXOMCSQZQEY-UHFFFAOYSA-N 475.501 4.042 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cccs2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645013 RWELXUPOZFHWQZ-AMGIVPHBSA-N 460.599 4.261 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cccs2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645019 RWELXUPOZFHWQZ-WXVAWEFUSA-N 460.599 4.261 0 1 JIAF Cn1cc([C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1C=O 963172736 DEJWROFQQKQFCW-RBBKRZOGSA-N 462.855 4.401 0 1 JIAF CC1(C)Cc2nc[nH]c2[C@@]2(C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963421496 ZLJCHRXAZJCEPK-KDYSTLNUSA-N 454.530 4.259 0 1 JIAF Cc1cc2c(cc1O)[C@@H](c1ccc(SC3CN(C(=O)OC(C)(C)C)C3)cc1)N[C@H](C(=O)O)C2 963507113 HUTQJTQHUQTPQB-RBBKRZOGSA-N 470.591 4.100 0 1 JIAF O=C(NCc1ccco1)Nc1cc(-n2cccn2)cc(-n2cnc3cc(-n4cccn4)ccc32)c1 1772654623 CAKIDSSBYAPZGC-UHFFFAOYSA-N 464.489 4.312 0 1 JIAF COc1cccc(-n2c([C@H](CC(C)C)NS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)c1 1772656606 LQXDDMJHZFOLQG-DEOSSOPVSA-N 492.601 4.042 0 1 JIAF CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1 1857575021 XVUBVQJAASLZOI-UHFFFAOYSA-N 459.474 4.435 0 1 JIAF CC(C)N1CCc2c(sc(NC(=O)CCN3CCN(C)CC3)c2-c2nc3ccccc3s2)C1 1857585621 JJXBWGFVROWJJK-UHFFFAOYSA-N 483.707 4.367 0 1 JIAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cn[nH]c4)ccc3s1)CCNC2 1857588547 LRWLYGQMXCBPOT-UHFFFAOYSA-N 466.636 4.387 0 1 JIAF Cc1coc2cc(OCC(=O)Nc3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)ccc2c1=O 1857610416 BPQIQMUSYJJFRD-UHFFFAOYSA-N 471.513 4.437 0 1 JIAF CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(-c4ncon4)cn23)CC1 1857771219 GBJGKLFCQPGCIM-UHFFFAOYSA-N 471.348 4.022 0 1 JIAF CC(C)(C)CCN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289296 SMLYIALRPHFMLK-BURNTYAHSA-N 451.533 4.089 0 1 JIAF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356565789 LEVWMALVAZUERI-VDINIQEHSA-N 454.607 4.428 0 1 JIAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]23C(=O)O[C@@]4(CC[C@H]12)C[C@@H]1CCC(=O)C(C)(C)[C@@H]1CC[C@H]43 2356725781 TVLXUMGPBWMQKQ-UOKXDXBISA-N 490.681 4.029 0 1 JIAF COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72136167 OUIXOXRKYCGZIU-ZKCYFKEXSA-N 496.615 4.100 0 3 JIAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCC(C)(C)CO)c(OC)c1OC 774751 FVZOPSXYZYLIKB-UHFFFAOYSA-N 474.941 4.436 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4079443 SLPRPGZOLSRZOC-WEWMWRJBSA-N 473.573 4.093 0 1 JIAF CN1CCC[C@@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)C1 13778974 DTACAHMZFMCUJP-AFMDSPMNSA-N 451.014 4.184 0 1 JIAF COc1ccc(N(C(=O)NCc2ccccc2OC)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1 13986003 KYKUJLGXLMCDSN-KRWDZBQOSA-N 465.554 4.113 0 1 JIAF COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@@H](OC(C)=O)C[C@@H]3c2ccccc2)cc1 14687649 CGFKKPRGWNMNFP-DCDWMVSDSA-N 476.525 4.307 0 1 JIAF biogenic O=C(Nc1nc2ccc(NC(=S)NC3=C[C@@H]4OCCO[C@H]4C=C3)cc2s1)C1CCCCC1 28463858 KGTPHFWYVSCHIX-OALUTQOASA-N 470.620 4.339 0 1 JIAF Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc12 28957637 DKNHELJFXSXKQW-UHFFFAOYSA-N 488.979 4.490 0 1 JIAF CCOC(=O)[C@@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1cccc2ccccc12 35050001 SBLKQLKKQDXSOK-QHCPKHFHSA-N 460.511 4.143 0 1 JIAF CCC(=O)[C@@H](C)C(=O)[C@@](C)(Cc1ccc(OC)c2c1Nc1cccc(C(=O)O)c1N2)C(=O)OC 49053092 VVAFRZCLVCDRMP-YMXBGEKHSA-N 468.506 4.100 0 1 JIAF C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)C(C)(C)c1ccc(Cl)cc1 66124473 MSSLADGIBICRTQ-INIZCTEOSA-N 479.404 4.467 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)ccn2)cc1 71317495 UJQPUGFQNIKNAR-UHFFFAOYSA-N 454.533 4.126 0 1 JIAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc(F)c3)n2)cc1 84687107 LGOFGFAWDWWMFQ-HXUWFJFHSA-N 475.567 4.140 0 1 JIAF CC(C)C1=C2[C@H]3C[C@H]4O[C@](O)(C=C4COC(=O)c4ccccc4)[C@]3(C)CC[C@@]2(C(=O)O)CC1 85646368 ZZWZVJDLPNJXCT-ZGRQWDIUSA-N 452.547 4.495 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc(-c3cccs3)cc2)cc1N1C[C@H](C)N[C@H](C)C1 95598555 BJAMEXXMEOGSNC-CALCHBBNSA-N 457.621 4.411 0 1 JIAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95676826 CHMWYEVRTWMFCL-HRNNMHKYSA-N 489.547 4.005 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H]1C 95689600 PRIYVIVOOHHDTI-XMERXJNXSA-N 497.636 4.164 0 1 JIAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1 95726027 FHRVLXHWRIRKLN-LZCXECNNSA-N 484.662 4.155 0 1 JIAF COc1ccccc1CN1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3[C@H]21 95878880 HBGBSAKVKNQWOX-AQHOXQCLSA-N 471.601 4.414 0 1 JIAF CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)OC)cc1)c1ccccc1 101372907 JEGIDMXCKDARQV-VHXPQNKSSA-N 455.514 4.498 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1C[C@H]31 169295391 QLBBWWUOSBXYAX-VUTJFYCQSA-N 495.667 4.227 0 1 JIAF Cc1cccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)c1 169343645 RWDIHZCPDPTOPX-CRICUBBOSA-N 481.572 4.323 0 1 JIAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3Cl)n2)CN1 169707069 HOUQBYGSDZQEKK-CYBMUJFWSA-N 464.831 4.166 0 1 JIAF Cc1ccc(-n2nc(C3CCN(Cc4cccnc4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204763072 HVWTVEZGHJHONY-UHFFFAOYSA-N 492.587 4.250 0 1 JIAF CC(=O)O[C@@H]1C=C(C)[C@@H]2[C@@H]3CC(C)=CCC[C@@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@H]1C(C)(C)OC(C)=O 299806804 UOMBURBYNOYDKO-XVOKOBFPSA-N 462.583 4.288 0 1 JIAF CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCN(C)CC3)ncc1Cl 299828184 SSCLTIILEZSIKM-UHFFFAOYSA-N 493.058 4.286 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 299875325 CTQZMJVNMZSYQL-NIYJGHKDSA-N 474.557 4.426 0 1 JIAF C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@@H](CN5CCN(c6cccc(C(F)(F)F)c6)CC5)[C@H]4C[C@@]13O2 299885156 VAHQZWVSRMRMDP-REYCXTQBSA-N 478.555 4.497 0 1 JIAF Cc1c(N(Cc2ncc(CC3CC3)cn2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12 473228782 LFRKRYDRHAOQLX-UHFFFAOYSA-N 488.569 4.379 0 1 JIAF O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 586948018 BHGITYRVLMKFSR-UHFFFAOYSA-N 475.486 4.024 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336049 SPMXWPZURPDCHH-BVAGGSTKSA-N 466.436 4.447 0 1 JIAF COc1ccc(Br)cc1[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538246 DOPLZNUCSIPOOT-XMSQKQJNSA-N 471.259 4.105 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)c(O)c1 587665169 NOZYYUCNCPRCGI-UHFFFAOYSA-N 473.529 4.321 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2nc(-c3ccc4c(c3)OCO4)no2)N1 587793029 JDSPEVSXXAPHCJ-MQJDWESPSA-N 460.303 4.359 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)NC2CCCC2)cn1 587863449 KJFVPTHTGVUQLM-UHFFFAOYSA-N 466.485 4.183 0 1 JIAF COc1cc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc(OC)c1O[C@@H](C)C(=O)O 962623175 CLXGNSOTFRIEJP-AVHWCYKHSA-N 488.584 4.392 0 1 JIAF CN(C)CCOc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1Br 962971107 GVLNOJHKNWBQST-KXBFYZLASA-N 489.744 4.009 0 1 JIAF CCOC(=O)CCCC[C@@]1(c2ccccc2CN2CC=CC2)NCCc2nc3ccccn3c21 962983228 BGSMFRVBZMPAAN-NDEPHWFRSA-N 458.606 4.219 0 1 JIAF CCOC(=O)CC[C@@]1(c2cccc(F)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963154262 WRIGMVHJLPLVEM-UZUQRXQVSA-N 478.542 4.116 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2cccc(F)c2)N1 963238977 ZMEFDJOJETZLNV-DCEUYTBMSA-N 462.521 4.498 0 1 JIAF Cc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)nc(N2CCCCC2)n1 963452682 ZGQAPIICDHRDES-AHWVRZQESA-N 495.583 4.498 0 1 JIAF COc1ccccc1CC[C@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963526991 PKCXGJWYDSGAEF-HFZDXXHNSA-N 453.485 4.463 0 1 JIAF COc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cn1 1772600090 KPDJMNNIRFOZKD-HXUWFJFHSA-N 483.597 4.105 0 1 JIAF Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2F)n1 1911573746 IQJONQOJCNHAQX-IYARVYRRSA-N 479.519 4.396 0 1 JIAF C[C@@H]1C2=CC(=O)OC2=C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C=Cc1ccccc1)[C@]1(O)C(C)(C)CCC[C@@]21C 2356515797 ATXDIAGUPUENCR-VVWAORPMSA-N 478.585 4.183 0 1 JIAF COc1cc(NC(=O)[C@@H](OC(=O)CNC(=O)c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1 13831771 PGAZIJXJJGWZFB-QFIPXVFZSA-N 486.446 4.367 0 3 JIAF Cc1ccc([C@H]2N[C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 61921222 CUASZZDBCCUFLL-ACXCVDCASA-N 499.655 4.382 0 3 JIAF COC(=O)c1cc(C(=CCCN)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC 1654534 XJDCYNAXCKUTFV-UHFFFAOYSA-N 468.333 4.364 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCc1ccccc1N 4080030 NDTKJJOQNFGXQA-RSXGOPAZSA-N 459.546 4.474 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4153176 MAGJVKHKMSBPBW-BDYUSTAISA-N 477.605 4.429 0 1 JIAF Cc1noc(NS(=O)(=O)c2ccc(NCC(=O)O)cc2-c2ccc(CC(C)C)cc2)c1C 13782458 UPBVUQPHGQJPJX-UHFFFAOYSA-N 457.552 4.454 0 1 JIAF COc1ccc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1 29549465 YNXQLKLTHNGTFK-OAQYLSRUSA-N 450.516 4.368 0 1 JIAF C[C@H]1CN(Cc2ccc([C@H](C)C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@@H](C)N1 34849863 DSMHXHKJIOOKIY-HBMCJLEFSA-N 452.618 4.215 0 1 JIAF COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)NCc1cccnc1 40866342 LVFNEWPWPZUKLA-RTOZFNCBSA-N 472.541 4.445 0 1 JIAF CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2=O)cc1 45386411 AOPNJTOVUCKWEL-UHFFFAOYSA-N 476.558 4.333 0 1 JIAF O=c1c2ccccc2c(Cc2nnc(-c3ccc(Cl)nc3)o2)nn1Cc1ccc(Cl)nc1 64446605 DHWRDDJIIYJHSY-UHFFFAOYSA-N 465.300 4.182 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCCC3=CCCCC3)cs2)c1 82085152 GJJGZAJPQDUABW-JOCHJYFZSA-N 469.607 4.439 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 82196610 FGDRNMOONHFXFR-VVRDVVMGSA-N 476.495 4.354 0 1 JIAF COc1cc(N2Cc3ccc(-c4ccccc4OC)nc3C2=O)ccc1OCCN1CCCC1 95586347 YVOYOVSHOFGFNJ-UHFFFAOYSA-N 459.546 4.401 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCCC2)C[C@@H]1C 95688728 AMXKABWGEBMLDF-XHNVNVPESA-N 471.642 4.031 0 1 JIAF COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C5=CCCCC5)cc4)[C@@H]3C2)cc1 95873154 SJZVXDQMGWFXCK-UPRLRBBYSA-N 496.673 4.266 0 1 JIAF C[C@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc5[nH]ccc5c4)nc3n2)C[C@@H](C)O1 143628367 MNQWHQBAIOIIBQ-OKZBNKHCSA-N 458.566 4.012 0 1 JIAF C[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2F)c2n1CCOC2)c1ccc(F)cc1 146054895 LMZFQDPGNGMAFO-HZPDHXFCSA-N 453.489 4.279 0 1 JIAF CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 169691454 NJNHMQHWMOVCTF-ONCXSQPRSA-N 457.548 4.415 0 1 JIAF Cc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CF)c12 169708402 MSTGHQNKKCBXMZ-ZDUSSCGKSA-N 475.565 4.443 0 1 JIAF COc1ccc2ncc(S(=O)(=O)c3ccc(OC)c(OC)c3)c(N3CCC(C)CC3)c2c1 201537402 VCXOWHIXLJZMQR-UHFFFAOYSA-N 456.564 4.330 0 1 JIAF CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F 216268752 OGXGFMXQJFUPCA-UHFFFAOYSA-N 494.588 4.245 0 1 JIAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)c1 218798398 FPPGZNGQMWBSOU-YDMDZLQHSA-N 496.673 4.289 0 1 JIAF Cc1cc(-c2cnc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1C(F)(F)F 221670291 IMQCNVNUOCMQLX-HBUWYVDXSA-N 488.470 4.140 0 1 JIAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 255282900 YATGOOKAKMOJRD-BNSVHOLJSA-N 458.639 4.300 0 1 JIAF O=S(=O)(CCCNCCNc1cccc2ccccc12)NCCNc1cccc2ccccc12 299827944 PCOTXNMSKROTSK-UHFFFAOYSA-N 476.646 4.416 0 1 JIAF CN(CCNCc1cn(-c2ccccc2Cl)nn1)CCNc1ccnc2cc(Cl)ccc12 299860343 JDWLHXRBZSHBHI-UHFFFAOYSA-N 470.408 4.256 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1 299874944 CFKKMFQVUBGPSI-SFLYRZDNSA-N 479.577 4.303 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)N(C(=O)Cc2ccccc2OC)C1 299876939 GLVNJZJVINNNJE-VBYLYSNGSA-N 470.654 4.211 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299881235 NQDJUDYZZJIYTG-KLJZETAQSA-N 460.933 4.389 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586966571 JCUNRBKNIGJWSW-UHFFFAOYSA-N 461.425 4.328 0 1 JIAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(CSc3nnc(S)s3)[nH]c2c1 587025637 PCHOSSUIEMAABB-UHFFFAOYSA-N 470.026 4.450 0 1 JIAF Cc1ncsc1CCc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587027979 KIBZQRAGJKJJFA-UHFFFAOYSA-N 474.634 4.113 0 1 JIAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587118113 NSFKWQPWAPIGKQ-UHFFFAOYSA-N 455.849 4.436 0 1 JIAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1 587259901 OLYDZUPHQZGOLA-SFHVURJKSA-N 465.351 4.246 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587336992 LHTLVZPVZXLBPJ-HEKZAOSPSA-N 485.508 4.202 0 1 JIAF CCOc1ccc(-c2nn(-c3ccccc3S(C)(=O)=O)c(=O)c3ccccc23)cc1OCC 587668904 GEYLPOBJSAEQNC-UHFFFAOYSA-N 464.543 4.254 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587677227 HIKAESZGXJGMMQ-GIPWTMENSA-N 499.174 4.261 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587743677 OZASOXDROCQXGI-ZAMGYDSWSA-N 490.373 4.284 0 1 JIAF CCOC(=O)c1cccc([C@@]2(C)c3c(F)ccc4c3C[C@@](C(=O)OCC)(C4)N2C(=O)OC(C)(C)C)n1 962711430 PBKIAHVCEZFSKJ-RRPNLBNLSA-N 498.551 4.312 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cnc(N3CCCCC3)s2)N1 962925180 PXNWOGBIWFYBHH-UNMCSNQZSA-N 451.548 4.320 0 1 JIAF COC(=O)c1ccc(OC2=C(C)Oc3cc(O)ccc3[C@]23c2c(N)ccc4c2CCN3C4)cc1 962951394 GVVUVMHVFLCOPF-MHZLTWQESA-N 456.498 4.079 0 1 JIAF COc1cccc([C@@]2(c3ccc(C4OCCO4)s3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963032658 SKHGLDAKJZPWQL-AKJBCIBTSA-N 462.571 4.147 0 1 JIAF CC[C@@H]1CC(=O)C[C@@]2(C1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963068764 QKPZUWXIXMMIIH-OVGJHCEESA-N 470.566 4.140 0 1 JIAF COc1ccc(OC)c([C@@]2(CCCCC(=O)O)NCC3(CCOCC3)c3cc(OC)c(OC)cc32)c1 963196520 XATCUYSEXYGUFD-NDEPHWFRSA-N 499.604 4.261 0 1 JIAF Cc1ncc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)n1C 1772571874 BACQQOQSQJGMCE-JOCHJYFZSA-N 479.943 4.296 0 1 JIAF Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)ccc3ncc21 1772649172 YEATVEYMKOCGIR-UHFFFAOYSA-N 487.604 4.166 0 1 JIAF COc1cccc(N2CCN(CCCOc3c(C(C)=O)c(C)cc4oc(=O)cc(C)c34)CC2)c1 1857649438 WCPCVFLVWUACMN-UHFFFAOYSA-N 464.562 4.212 0 1 JIAF CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCCC2)O3)O1 2356352985 FORUYMPERXZWFE-WNCULLNHSA-N 480.561 4.059 0 1 JIAF C[C@@]12C(=O)N(c3ccccc3C(=O)NCc3ccccc3F)C(=O)N1CCc1c2[nH]c2ccccc12 2111625 BWOSAEJZBCSGRN-MUUNZHRXSA-N 482.515 4.477 0 1 JIAF biogenic CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2)cc1 4054273 MBAOUKLRXUWSLR-VWNXMTODSA-N 455.986 4.433 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N1CCOCC1 4216467 YUHMFLKKVFHFQV-VQTJNVASSA-N 453.377 4.330 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccco1)[C@H](c1ccc(SC)cc1)N(C)C2=O 9936516 VEAUNCWBVOOUCW-PKTZIBPZSA-N 466.559 4.246 0 1 JIAF CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1 13537904 OSCWQKTUILTARV-MRXNPFEDSA-N 465.451 4.423 0 1 JIAF in-vivo CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14748460 UDFHYNOPOWOMOW-UHFFFAOYSA-N 466.585 4.472 0 1 JIAF NCCCC[C@H](N)C(=O)Nc1cccc(-c2ccc(NC(=O)Nc3nc4ccccc4s3)nc2)c1 33504595 TWSPGUBATYACRD-IBGZPJMESA-N 489.605 4.397 0 1 JIAF C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N(C)C 34470962 JVKWLDWZLXQUEU-QRQCRPRQSA-N 490.000 4.339 0 1 JIAF CC(=O)N(CCN(C)C)[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 34804112 IXGSVNLBEGVRRF-FQEVSTJZSA-N 489.460 4.492 0 1 JIAF CN1CC[C@@](O)(c2ccc(Br)cc2)[C@@H]([C@@H](O)c2ccc(Br)cc2)C1 58570569 HENYQHJWPIDBGJ-CEXWTWQISA-N 455.190 4.085 0 1 JIAF Cc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2c(=O)n1Cc1cn(-c2ccccc2)nn1 72175779 NMGBXDQRYJGAHN-UHFFFAOYSA-N 462.435 4.415 0 1 JIAF C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC[C@H]1CCCN1C 82070899 PHDGSRQODJTHLD-XHDPSFHLSA-N 493.404 4.135 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(Br)cc21 96284785 NXQOLSZAEQSUKO-FXBPSFAMSA-N 485.426 4.356 0 1 JIAF NC1CCC(Nc2nc(NCc3ccc(Br)nc3)c3ncn(C4CCCC4)c3n2)CC1 96924182 ZGIJHVOJVKEPEE-UHFFFAOYSA-N 485.434 4.393 0 1 JIAF CN(C[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)C(=O)c1ccccc1 101396344 VVJCVMDRMJXXII-KKAKYAENSA-N 458.602 4.134 0 1 JIAF COCc1c(-c2nc(-c3cccc(COCCCC(=O)CO)c3)no2)cnn1C1CCCCC1 114612646 WEDTVRKZOJVQPY-UHFFFAOYSA-N 468.554 4.110 0 1 JIAF O=C(Nc1ccccc1OC(F)(F)F)Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CCCNC2)c1O 115475300 OHCFLELUXQCVDQ-LLVKDONJSA-N 493.891 4.114 0 1 JIAF Cc1ccc(Cl)cc1-n1c(SCC(=O)NCc2ccccc2)nc2nnc(C)c-2c1N 137196500 ZZWXEGWZGOACEV-UHFFFAOYSA-N 452.971 4.028 0 1 JIAF Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC[C@@H]6CCCO6)c5)nccc34)cn2)cn1 145583607 UFAIBUDNTUPUQK-FQEVSTJZSA-N 493.571 4.178 0 1 JIAF COc1ccc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2ccc(F)cc2)cc1Cl 211328452 UXSJCOGGAQEECN-HDICACEKSA-N 481.959 4.276 0 1 JIAF CO/C=C(C(=O)OC)\C(C)=C/C=C\c1ccc2c(c1)OC(C)(C)[C@H](OC[C@H]1OC1(C)C)CO2 215415338 GQNXUZDKRRAAIW-APMBOLCYSA-N 458.551 4.462 0 1 JIAF Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)N4CCN(C5CCOCC5)C4=O)cc3F)ccn2)cn1 218306514 KASJXJFEJCMFLM-UHFFFAOYSA-N 498.490 4.001 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 299874680 BULWJHSPBMXHHX-JGNOEWDTSA-N 498.664 4.261 0 1 JIAF Clc1cccc(N2CCN(CCCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl 473124807 XEJNCXFNKSUHHY-UHFFFAOYSA-N 470.408 4.367 0 1 JIAF NC(=O)c1nc(Nc2ccc3ncccc3c2)sc1NC(=O)c1ccc(Cn2ccnc2)cc1 473179093 NTLIJPXQZBGNJO-UHFFFAOYSA-N 469.530 4.031 0 1 JIAF CSc1sc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c(Cl)c1S(=O)(=O)C(C)C 586919781 HLRCSLXNKOLLSM-UHFFFAOYSA-N 457.986 4.180 0 1 JIAF COc1cc(OC)c2[nH]c([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc2c1 587140653 HQTBYAOAHKQTDB-QGZVFWFLSA-N 455.939 4.438 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(OCc3ccccc3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441364 DXKZJHQSVMUDOS-RNWIMVQKSA-N 486.520 4.439 0 1 JIAF CCCNS(=O)(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587840702 MPDYTQUDXSTITK-ZUOKHONESA-N 455.393 4.074 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1sc(N2CCOCC2)nc1C 587866619 HGYHASBTFLYWHK-UHFFFAOYSA-N 466.485 4.258 0 1 JIAF CCN(C(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1ccccc1C 962707691 YAMDQEMTXWGKPM-AVRDEDQJSA-N 452.448 4.410 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2csc(N(Cc3ccccn3)c3ccc4nn[nH]c4c3)n2)cc1 1772575596 GJDLCVJKLFXFMP-UHFFFAOYSA-N 477.575 4.186 0 1 JIAF COc1cc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)cc(=O)c2c(OC)c1OC 1857535368 DKUHWGBTRRKZPD-UHFFFAOYSA-N 475.453 4.467 0 1 JIAF CCn1cc(-c2n[nH]c(NC(=O)c3ccc(Cl)cc3)n2)c(=O)c2cc(Br)c(C)nc21 1857548363 POJWCHBTARAVHU-UHFFFAOYSA-N 487.745 4.178 0 1 JIAF CC[C@@H](C)[C@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1 1857636644 ILSMKTQNSCGCSQ-PXAZEXFGSA-N 494.042 4.280 0 1 JIAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)Nc3nccs3)c3nc(-c4cccnc4)sc3C[C@@H]12 2356311760 OBBGGYSHOXOLDG-GUUIBDRLSA-N 484.647 4.106 0 1 JIAF COc1ccc(CN2CC[C@@H]3CC(=O)N(CCc4cccc(OC)c4OC)CC[C@H]3C2)cc1 2356843047 NBGUBSQFYUJBBO-PKTZIBPZSA-N 452.595 4.016 0 1 JIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccccc1 61921686 ZGFSMIFTXQFSLI-QFIPXVFZSA-N 453.627 4.403 0 3 JIAF CC(C)(C(=O)NCc1ccccc1Br)n1cc(-c2ccc3c(c2)OCCO3)cn1 205228501 RWMSUSFGLMRTPS-UHFFFAOYSA-N 456.340 4.135 0 3 JIAF CC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 771118 KGSDMOIHFPDDAK-QPPBQGQZSA-N 468.569 4.428 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC 4296705 JSKGMCFPAUIMBY-UTBIPKPBSA-N 462.949 4.493 0 1 JIAF CCOc1c(Br)cc([S@@](C)=O)cc1CNCCCNc1cc(O)c2ccccc2n1 13487776 DFQHTYMJYXEPMT-PMERELPUSA-N 492.439 4.431 0 1 JIAF CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 13813455 BWBARWMGJYTEDQ-SANMLTNESA-N 472.614 4.470 0 1 JIAF CCCCOCCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 16032832 KSJJPXGQAOEUJK-JOCHJYFZSA-N 498.620 4.482 0 1 JIAF biogenic CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C1CCCC1 26574460 TXFBQASYRLLGFY-MHZLTWQESA-N 497.705 4.484 0 1 JIAF CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccc(F)c(F)c4)c(C(N)=O)cnc3c2)cc1 28960666 IXCZXPYZKVVROU-UHFFFAOYSA-N 453.470 4.426 0 1 JIAF O=C(O)[C@@H]1C[C@@H](Sc2ccccc2)CN1C(=O)C[P@@](=O)(O)CCCCc1ccccc1 40639259 VMIBUXWCIYBLHI-RTWAWAEBSA-N 461.520 4.126 0 1 JIAF CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ncc(-c5cccnc5)[nH]4)c3)cc2)CC1 40913819 KZYJNUNLHGAVQH-UHFFFAOYSA-N 467.577 4.215 0 1 JIAF CN(Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccncc1)c1ccccc1 64448135 JBMFBKALKQFKHF-UHFFFAOYSA-N 471.948 4.214 0 1 JIAF Cc1cn2c(-c3ccsc3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 72125823 IPCDMUFIECSEJQ-UHFFFAOYSA-N 452.971 4.209 0 1 JIAF CCNc1nc(NCCCCNC(=O)c2cc3cccc(OC)c3o2)nc2cc(OC)c(OC)cc12 82118530 GNQJNVYIHNLHNO-UHFFFAOYSA-N 493.564 4.456 0 1 JIAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)C[C@H](Cc1ccccc1)N2 82205344 BMUMLAIFCKGMOY-QHCPKHFHSA-N 472.589 4.004 0 1 JIAF COc1cc(C(=O)NC(=S)Nc2ccc(C)c(C(=O)Nc3ccccc3)c2)cc(OC)c1OC 84654063 WKQVFBAJWKTIBM-UHFFFAOYSA-N 479.558 4.400 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3F)ccc1N[C@H]2CO 95877626 FVWDQOXCZZLCCL-QXWFJRNPSA-N 452.551 4.339 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C(C)(C)c1ccc(Cl)cc1)NCC2 117330333 AKPKWVXRZWEJBY-JOCHJYFZSA-N 451.032 4.213 0 1 JIAF COC(=O)[C@@H]1[C@@H](O[C@H](c2ccccc2)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C 138997201 YNLQRXLPKBOEEW-LILSUDLASA-N 491.369 4.422 0 1 JIAF CCCCC(CCCC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1 169309975 VUICUPQHGUYQJK-UHFFFAOYSA-N 498.667 4.135 0 1 JIAF CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3CC(F)(F)F)nn2-c2ccccc2)c1 169707307 RGZURFZKJYWSDN-HXUWFJFHSA-N 471.483 4.386 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@H]2c2ccc(Br)cc2)cc1 299868811 SIOJZUUTFJAOTG-SIKLNZKXSA-N 484.375 4.071 0 1 JIAF COc1ccc(S(=O)(=O)Cc2nc3cc(Br)c(Br)cc3[nH]2)cc1 586920011 CVIVNAOBJNWASW-UHFFFAOYSA-N 460.147 4.070 0 1 JIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)N(C)C)cc3[nH]2)C[C@@H](C)O1 586968150 KRAZJVZAYLAZOL-IYBDPMFKSA-N 476.606 4.114 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 587040760 BJOLJLBTZGNNCN-LLVKDONJSA-N 457.865 4.263 0 1 JIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4c(C(=O)OC)ccnc4[nH]3)nc2n1 587115127 OMTANTXALMHUDC-UHFFFAOYSA-N 450.446 4.210 0 1 JIAF COCOc1ccc([C@]2(c3ccccc3OCOC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587443679 OZOFBALKUSWFHU-AJTFRIOCSA-N 462.498 4.352 0 1 JIAF CCn1ncc(I)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587566787 ANPVFOLUEKGCQS-OXQOHEQNSA-N 476.270 4.090 0 1 JIAF CCOc1ccc(-c2nn(C(=O)CCN3C[C@@H](C)O[C@H](C)C3)c(=O)c3ccccc23)cc1OCC 587670816 UBUPNXTWHUJFJB-RTBURBONSA-N 479.577 4.000 0 1 JIAF COC(=O)c1cc(Br)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1C 587683895 XRSNRRGGKYXCBH-VXJOIVPMSA-N 460.141 4.099 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(c3ccc(F)c(F)c3)N=C2C(=O)O)N1 587725149 NWIMUNPJIMSBBE-SBKAZYGRSA-N 466.257 4.070 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 587739062 STPKLHZFXVCLBZ-BWKAKNAASA-N 458.100 4.220 0 1 JIAF CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587788756 ABSZVYVIGQMUAH-ZDUSSCGKSA-N 456.352 4.001 0 1 JIAF CC(C)CN1C(=O)C2(CCN(CC(=O)Nc3ccccc3C(=O)O)CC2)C[C@@H]1Cc1cccc(F)c1 618017154 GVXNHVFEJGNEPO-QFIPXVFZSA-N 495.595 4.044 0 1 JIAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)N[C@H](Cc1ccc[n+]([O-])c1)C(=O)O 653852946 SQXFOFRRAJWAMV-NFFAYCCRSA-N 464.606 4.266 0 1 JIAF CCOC(=O)[C@@]1(c2ccc(Br)s2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962641472 SHRMCLAYMKOABR-YUNKPMOVSA-N 454.386 4.211 0 1 JIAF O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962950721 HWLKNNQWLJCPAK-CRICUBBOSA-N 470.491 4.401 0 1 JIAF COc1cccc(C2=NN[C@@H]3C(=O)N(CCc4c[nH]c5ccccc45)[C@@H](c4cccc(F)c4)[C@@H]23)c1 1857613870 IWTAWIHCKXTYMC-URORMMCBSA-N 468.532 4.434 0 1 JIAF CCCCNCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc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c4ccc(=O)oc4)CC[C@@]32O)C1 2356708340 LSVBISYQIASKDL-FNDUVYROSA-N 486.605 4.354 0 1 JIAF Cc1nc(C=C[C@@H]2CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1 2356726283 SZLNOQJINZWMEH-YBTBMNATSA-N 463.640 4.486 0 1 JIAF O=C(NCCCN1CCCC1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1 4111390 BELMQVUNPACXST-UHFFFAOYSA-N 496.652 4.345 0 3 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4296376 ZOOZJLPASNQOBP-YVWKXTFCSA-N 464.324 4.009 0 1 JIAF O=C1C[C@@H](c2cccc(Br)c2)[C@H](NO)[C@@H](c2ccc(O)cc2)N1Cc1cccnc1 13521532 VKWPULMNRMJWFN-ACIOBRDBSA-N 468.351 4.155 0 1 JIAF CCOC(=O)[C@@](C)(CCCCn1cnc2c1NC=NC[C@H]2O)Cc1cccc(Br)c1 13807361 BTUQTKOHXNERTJ-GCJKJVERSA-N 477.403 4.115 0 1 JIAF COc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 21032519 HQYRJJJZKLRRTF-UHFFFAOYSA-N 490.965 4.200 0 1 JIAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCNCc3ccccc3)c2=O)c1 26168060 QVNVQUHFYPUWFC-UHFFFAOYSA-N 491.538 4.110 0 1 JIAF CC(C)Cc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 26489942 XZCOTKRLQZVHTR-NYMACZPPSA-N 495.664 4.419 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27201348 DSKGYSMMKZGPDP-LSJJRCJASA-N 482.589 4.482 0 1 JIAF CN1CCCC[C@@H]1CNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1 28257468 HYQRTEXAJMFRIG-HHHXNRCGSA-N 464.698 4.065 0 1 JIAF O=S(=O)(NC[C@@H]1CCC[C@H]1[C@@H](O)CCc1ccccc1)c1ccc(OC(F)(F)F)cc1 28571087 GGNWFVGMQOIJNH-WMQCIHAUSA-N 457.514 4.274 0 1 JIAF CN1CCN(C(=O)OCCC[C@@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 28704185 ZSSRHWPWGJUBNC-OAQYLSRUSA-N 492.041 4.014 0 1 JIAF O=C(Nc1cccc(OCCCN2CCOCC2)c1)[C@@H](O)CCC12CC3CC(CC(C3)C1)C2 40862765 INXJPZPEHSBOAH-IXDSBMHWSA-N 456.627 4.084 0 1 JIAF c1ccc2c(c1)C[C@H](c1nc3c(OCCN4CCOCC4)cc(-c4cn[nH]c4)cc3s1)CO2 49109591 BPGCQVBRATWPPS-IBGZPJMESA-N 462.575 4.116 0 1 JIAF CONC(=O)c1ccc(C)c(Nc2nc(NC[C@@H]3CCC[C@H](CN)C3)nc(N[C@H](C)C(C)(C)C)n2)c1 62260325 LIOSOHYHQPDMTM-CEXWTWQISA-N 498.676 4.238 0 1 JIAF COc1cc2c(=O)c(-c3cc(OC)c4c(c3OC)OCO4)coc2cc1O[C@@H]1CCCCO1 64361620 QPAQAJIFJDXJGS-HXUWFJFHSA-N 456.447 4.120 0 1 JIAF CS(=O)(=O)c1ccc(-n2c(-c3ccccc3)nc3ccc(Br)cc3c2=O)cc1 72107704 KFTYMUOKTXIXEF-UHFFFAOYSA-N 455.333 4.219 0 1 JIAF CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(F)cc1 82139919 QYDPRIXABLONOE-BGYRXZFFSA-N 472.605 4.280 0 1 JIAF CC[C@@H](NC(=O)c1c(C)c(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)nc1 146079476 ZNBSJBVXMYBUPB-WMLDXEAASA-N 478.515 4.246 0 1 JIAF O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1 169352075 UYSWWUHGOKVFCN-UHFFFAOYSA-N 491.038 4.187 0 1 JIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1(O)CCCCC1 169697247 IHPMTTUHDSGUHU-GRGXKFILSA-N 456.627 4.355 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@@H]4[C@@H]4CCCN(C)C4)cc2OCC3)n(C(C)C)n1 204422718 XUSKNOLOZFGDSE-HYBUGGRVSA-N 475.641 4.401 0 1 JIAF CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1OC1CCC(F)(F)CC1 217703070 GATGIYWOEVHPEG-UHFFFAOYSA-N 470.538 4.169 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2CCC[C@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 221498720 CSLJPPGFVWJJFF-DENIHFKCSA-N 486.494 4.127 0 1 JIAF COc1cc(-c2cc(COCc3cn(Cc4cc(C)cnc4Cl)nn3)on2)cc(OC)c1OC 299858290 GGEABGIPBJRFPT-UHFFFAOYSA-N 485.928 4.081 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 299879948 LMMQDNISMADOIP-GSLIJJQTSA-N 453.542 4.230 0 1 JIAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587591740 WUYAKUCBSYWHPW-PNIUZAESSA-N 457.526 4.438 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3nc(C(F)F)cc3C)c(=O)c3ccccc23)c(O)c1 587666137 ASZXUPTWQJKGPC-UHFFFAOYSA-N 481.503 4.398 0 1 JIAF COC(=O)[C@]1(CC(=O)c2cc(F)ccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587720970 USHPIXGVWCLJHI-WVDJIFEKSA-N 456.258 4.042 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2ccc(OC(F)F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587722007 XKIBYLFBBBMPMW-MQJDWESPSA-N 486.284 4.365 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)OC(C)(C)C)(Cc2ccncc2)N1 587752705 FHFMIVZOAUNOHI-JLCFBVMHSA-N 464.379 4.480 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc1Cl 653716058 YWQONZOZFPZPTR-GFCCVEGCSA-N 456.301 4.335 0 1 JIAF CCOC(=O)C(=C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1 653801606 KMBZEUURZCWRQB-UHFFFAOYSA-N 466.486 4.351 0 1 JIAF COc1ccc2c(c1OC)[C@](CC(=O)C(F)(F)F)(c1ccc3c(c1)OCCO3)N(C)[C@H](C)C2 962568309 FGTSERTYKXFNHX-FATZIPQQSA-N 465.468 4.117 0 1 JIAF CC(C)(C)OC(=O)NCC1([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)CCCC1 962675510 XBPZHRJOXMZOQB-RXFWQSSRSA-N 453.583 4.460 0 1 JIAF Nc1cc(F)cc([C@]2(c3c[nH]c4ncccc34)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962771072 UWTGYHQFAKMCPT-REWPJTCUSA-N 454.427 4.222 0 1 JIAF Cc1c(O)ccc2c1[C@H](c1cnc(N3CCC(Cc4ccccc4)CC3)s1)N[C@H](C(=O)O)C2 963554346 ULXYIKMTMVILRS-RDPSFJRHSA-N 463.603 4.305 0 1 JIAF COc1cc2c(=NC3CCN(C)CC3)cc(-c3cccnc3)[nH]c2cc1OCCCN1CCCC1 1857638355 XOIJFJVDGFIARD-UHFFFAOYSA-N 475.637 4.098 0 1 JIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOC(=O)[C@@H](N)CC(C)C 1857650942 VEZWWDMCMVGEQX-SFHVURJKSA-N 476.936 4.470 0 1 JIAF CCOC(=O)C1=C(N)Oc2cc3c(cc2[C@H]1c1cc(Br)c(OC)c(OC)c1)CCCN3 1857771088 QTZPTWZDBQITKK-LJQANCHMSA-N 489.366 4.082 0 1 JIAF OC[C@@H]1[C@H](O)C[C@H](NC2CCC(F)(F)CC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289099 PLYTUTDKXKCIIG-IVAOSVALSA-N 485.497 4.230 0 1 JIAF CC(=CC(=O)O)CC[C@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@H](O)[C@@]2(C)C(CO)=CCC[C@H]12 2356497212 FIJYSEWOBHAWFY-QCZIUHFMSA-N 470.606 4.306 0 1 JIAF CCCCNC(=O)C[C@@H]1C(=O)N(CCc2ccc(Cl)cc2)C2=CCCC[C@]21C(=O)OCC 203469385 JNDJQRILNMPEKP-CJFMBICVSA-N 461.002 4.265 0 3 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 767124 KUBPSBWPEJNMGO-FJIJXJHWSA-N 479.577 4.303 0 1 JIAF O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCSC2 13447901 GHXKBQPGZUVIRY-UHFFFAOYSA-N 468.573 4.168 0 1 JIAF O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 13537589 HCFXIXXWTKYGAV-GOTSBHOMSA-N 473.529 4.317 0 1 JIAF CCN(CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C)o1 13746796 LVLUGEIHRYDOGD-LEWJYISDSA-N 497.596 4.029 0 1 JIAF Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O)cc1C 13781081 BQXXDSCELHRCEA-YKSBVNFPSA-N 465.974 4.282 0 1 JIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)c(OC)c1 15953498 LVNDIAWOFSZKDD-VAVYLYDRSA-N 495.579 4.379 0 1 JIAF biogenic COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@H](Cc2ccccc2)C(=O)O)cc1 27637864 RQIBDYSPEFKZCQ-HTDGKCJNSA-N 459.498 4.162 0 1 JIAF C[C@H]1CN(C(=O)COc2ccc(Cl)cc2C(=O)CCC(=O)O)[C@H](C)CN1Cc1ccc(F)cc1 28821519 TUQWRSJSWFVFSD-DLBZAZTESA-N 490.959 4.027 0 1 JIAF CCCCn1nc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2cccnc2c1=O 29052391 JBMWVQXHNJGVSW-UHFFFAOYSA-N 453.506 4.018 0 1 JIAF CC1(C)C(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)C1(C)C 29410148 AXGNBJDNUBZGNH-NRFANRHFSA-N 459.546 4.281 0 1 JIAF COc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCCC1 40412153 KYZYGNRBSALYHE-UHFFFAOYSA-N 458.921 4.353 0 1 JIAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(Cl)o1)Nc1ccccc1-3 72120576 AQALXPHLZZZACW-FQEVSTJZSA-N 458.905 4.456 0 1 JIAF CC(C)n1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205252 PETZYJXIIONJPJ-SFHVURJKSA-N 474.483 4.138 0 1 JIAF O=C(CN1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 95535278 WHYJOUJEZBOXCH-FQRUVTKNSA-N 457.526 4.086 0 1 JIAF O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cn2)COC1=O)NCc1ccc(Cl)cc1 95574264 FYOPZVCSTLIOCA-CBPPOCRISA-N 490.387 4.152 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCC1)[C@@H](C)CO2 95693381 VSOIFNIWZGPCNV-OHUGHZGNSA-N 473.658 4.421 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ncc(C3=CCCCC3)cc2C1=O 95701187 KHGWYQNTVNQZQS-SWYRRKHMSA-N 463.622 4.391 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)Oc2ncc(C3=CCCCC3)cc2C1=O 95703497 CZYAMEAXHYAFHA-OHUGHZGNSA-N 477.605 4.031 0 1 JIAF CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2cncn2)cc1 103244557 QYAJUNNDYNNQKJ-UHFFFAOYSA-N 470.595 4.407 0 1 JIAF CCn1c(=O)/c(=C2\Sc3c(Cl)cccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 103247331 YYQDQBGIGNVGIV-ZNTNEXAZSA-N 499.106 4.117 0 1 JIAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3Cl)ccc2[nH]1 141574219 ZFXYMFJMJILFMH-DEOSSOPVSA-N 462.893 4.244 0 1 JIAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@@H]4CN4CCCC4)cc2OCC3)n(C(C)C)n1 145612065 CMEDLKXYDCGORK-OAQYLSRUSA-N 461.614 4.155 0 1 JIAF CC(=O)c1cn(CC(=O)N2CCCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 148125452 DKMAJSRVXQFQPW-QFIPXVFZSA-N 469.944 4.334 0 1 JIAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N)c2)CC1 148748172 GQADCWOOCHZHCP-UHFFFAOYSA-N 476.531 4.018 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@H]2[C@@H](c2ccccc2)N(C(C)=O)[C@@H]1c1ccccc1 169295440 UXSRPVGADCBLKP-CXSMSNRLSA-N 490.629 4.446 0 1 JIAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3nccs3)cc2)[C@@H]1c1ccccc1OCCO 169695003 MQRJXZJKZGQVCQ-NHCUHLMSSA-N 478.570 4.070 0 1 JIAF [C-]#[N+]c1cncc(-c2ccc3c(c2)[C@@]2(N=C(N)N(CC(F)(F)F)C2=O)C2(CCC(OC)CC2)C3)c1 201241940 FFVLBEOQKDTICS-XSIDSBFUSA-N 483.494 4.345 0 1 JIAF CN1C(=O)CC[C@@H]1c1cc2[nH]c(-c3ccccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1 212372713 OOXAVDPIQSUYJW-OAQYLSRUSA-N 462.531 4.114 0 1 JIAF O=C(c1ccc(Cl)cc1-n1nccn1)N1CC[C@H]1c1nc(-c2ccccc2OC(F)(F)F)n[nH]1 218109369 WAFPJAJOSTZPHL-HNNXBMFYSA-N 489.845 4.192 0 1 JIAF CCN(CC)C(=O)CN[C@H]1C[C@@]2(N3CCN(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 299845052 HGKAGGIQWWCLQU-NCJVALPZSA-N 488.720 4.181 0 1 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1 299879785 LFUVVNHVOQVVDV-VTZPFEBOSA-N 480.948 4.299 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299887875 ZOOZJLPASNQOBP-XKGZKEIXSA-N 464.324 4.009 0 1 JIAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)[C@@H](C)O)cc1 586933982 AIGCRKIXHMKHGA-PEBXRYMYSA-N 494.598 4.249 0 1 JIAF O=C(Nc1ccc(Cc2nc3c(S)nc(S)nc3[nH]2)cc1)c1ccc(Br)o1 587008842 ZAGMYTOVQMBRJB-UHFFFAOYSA-N 462.354 4.129 0 1 JIAF COC(=O)c1ccc2nc([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1OC 587030240 BUWNOGUCXBXATK-GYBQTFJISA-N 458.565 4.485 0 1 JIAF CN1CCN(c2ccc3nc(-c4ccc(=O)n(Cc5ccc(Cl)cc5Cl)c4)[nH]c3c2)CC1 587055517 KSSIATDRBPNRFK-UHFFFAOYSA-N 468.388 4.499 0 1 JIAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(Sc3ccccc3)ccc2[nH]1 587180131 CURDASDEHKMZOC-UHFFFAOYSA-N 476.299 4.417 0 1 JIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(Br)c(Br)cc2[nH]1 587225791 UOXCSJQVCPEIPE-JTQLQIEISA-N 453.134 4.172 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348000 GCFDEAIUUZGWQM-IGKIAQTJSA-N 478.472 4.317 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)cc1)(c1cccc(CC(=O)O)c1N)O2 587372313 PEXUOJBCPIJMKV-DEOSSOPVSA-N 481.346 4.458 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OC)([C@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587477517 ROPBVXFBQWKCQS-LMKMVOKYSA-N 461.555 4.259 0 1 JIAF C/C=C(/NOC/C=C/Cl)[C@@H]1C(=O)C[C@H](C[C@H](C)SCC)c2cc3c(O)nc(O)nc3nc21 587562513 DEZBDNNVRHFLME-CUOKAXBJSA-N 479.002 4.285 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(I)ccnc2F)N1 587737874 HXXJMFHFKJMCTG-UOWDBTKRSA-N 465.079 4.351 0 1 JIAF COc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587790595 IQEZTEBSFCIHST-AMXDTQDGSA-N 459.315 4.449 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)o2)cc1 587842651 VISYBPXSHTVFSA-XUSGNXJCSA-N 479.371 4.380 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 587866786 PNQLPFIUMWQFSJ-UHFFFAOYSA-N 481.496 4.237 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@]56C[C@H]7C[C@@H](C5)C(=O)[C@H](C7)C6)[nH]c4c3)cc2)CC1 587970072 YEALINLZLYJFPI-ROUSJHOZSA-N 497.643 4.209 0 1 JIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952001 JRCMENBFIBTWFW-XMMPIXPASA-N 476.495 4.490 0 1 JIAF COc1cc(Br)c(F)cc1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963135780 GEXBBSWZEXUNCU-HIFRSBDPSA-N 487.347 4.389 0 1 JIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963176045 MZEFLYLSLGHOJF-IINYFYTJSA-N 471.785 4.030 0 1 JIAF COc1ccc(C2=NO[C@@](c3ccc(OC)c(O)c3)(c3cc(OC)c(OC)c(OC)c3)C2)cc1O 1772573616 BBVYMWRLRHDMQE-SANMLTNESA-N 481.501 4.209 0 1 JIAF C[C@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6nc(O)sc6c5)c34)C2)C[C@@H](C)O1 1772603472 MBXFINYRAOYRDI-MJBXVCDLSA-N 495.630 4.491 0 1 JIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(/C=C/CN)c3)cc2NC(=N)C1 1772621530 PVSXEDOIPKCQMR-AATRIKPKSA-N 460.582 4.131 0 1 JIAF C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(F)c(F)c1)c1ccc(C(=O)O)cc1 1857549289 GBHKCGJAAQMJSF-HNNXBMFYSA-N 462.456 4.461 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5c[nH]nc5c4)[C@@H](Cc4ccccc4)C3)cc2c1 1857617766 DZEMRILCANPYDM-QHCPKHFHSA-N 493.567 4.149 0 1 JIAF CCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br 1857633549 BHGVATWRKYFUDH-MRXNPFEDSA-N 450.333 4.459 0 1 JIAF COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)cc1 2356301966 IYXZFQDWGWNTKQ-IRLDBZIGSA-N 491.554 4.137 0 1 JIAF C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356346506 SOMSTXFUASXCDL-NNDXFYDFSA-N 490.725 4.484 0 1 JIAF CCCCN1C(=O)[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N(C)C)=C1C 61923414 XIYJTMRMWCYRRD-HSZRJFAPSA-N 461.606 4.293 0 3 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5 3830344 RMRJXGBAOAMLHD-UTESVCQSSA-N 467.650 4.414 0 1 JIAF O=C(O)CCn1cc(Cc2cccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21 13765895 RERZIXLSTDSGDC-UHFFFAOYSA-N 453.495 4.042 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCC1)C(=O)OCc1ccc(Br)cc1 26181519 AMVQMVHKSYGMDL-KRWDZBQOSA-N 470.360 4.262 0 1 JIAF CC(C)(C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 27994195 OKFJSVIAKGACRZ-VWLOTQADSA-N 461.009 4.440 0 1 JIAF CCc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 29129200 IQUQYZRIYXKKDB-KNQAVFIVSA-N 493.631 4.433 0 1 JIAF COc1ccc2c3c1c1c(n3CCC2)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 40846349 KUQPMMTZQUTFKZ-RYCXQYRLSA-N 484.596 4.001 0 1 JIAF CC/C(C)=C\C(=O)O[C@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@H](O)[C@@H]1O 42877777 UQUYXFBISSCISA-IFPHDOPMSA-N 464.643 4.225 0 1 JIAF CCNC(=O)N1CCN(CCN(C/C=C/c2ccccc2OC)C(=O)C[C@@H](C)CC(C)(C)C)CC1 45301862 ZMPVLIFMSZWZNX-JBOJMBJVSA-N 486.701 4.347 0 1 JIAF CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1 68153166 CVPXZTQJPHYLAQ-YADARESESA-N 461.603 4.033 0 1 JIAF in-vitro CCOc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCc2cccc(F)c2)cc1 82190991 FZIDECVCQWKRNC-KRWDZBQOSA-N 489.551 4.164 0 1 JIAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccccc1OCC 82192454 XFOGZFCXOVBTCY-DYQZOYDYSA-N 450.579 4.201 0 1 JIAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)cc1 82213501 MDOLNRHPMIGHBL-FJZMGNFMSA-N 492.660 4.416 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@@H](C)NC[C@@H]1C 95686823 GLSDMRJECUHNNS-WJONJSRFSA-N 474.989 4.078 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95702146 YXVUURBIIVURJU-UYXZNNOOSA-N 495.570 4.379 0 1 JIAF CCCNC(=O)N1CC2(CCN(C(=O)C3CCCCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95864678 CHIYHGZAZDUJHW-QHCPKHFHSA-N 496.652 4.086 0 1 JIAF CCOc1nn2c(=N)n(CC(=O)c3cc(C(C)(C)C)cc(C(C)(C)OC)c3)nc2c(C)c1C 115496974 XOPLQYZPMYGTPL-UHFFFAOYSA-N 453.587 4.088 0 1 JIAF C=C(N)NCCCC(=O)N[C@@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@@H](C)CN2CCCc1ccccc1 169350721 DLMJPGOLEWWFAJ-DCPSXUHMSA-N 490.692 4.052 0 1 JIAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@@H](c3ccccc3)[C@@H](O)C(=O)O)C2=O)cc1 220568787 PRIXIYFKWIVKFK-LOSJGSFVSA-N 477.557 4.387 0 1 JIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1c[nH]c(=O)c(N2CCOCC2)c1 225957982 SBHUAUMYQMOGOC-UHFFFAOYSA-N 457.452 4.458 0 1 JIAF Cc1cc(N2CCNC2=O)nn1C[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 261137779 MLUKGHVPUZIXCC-KOMQPUFPSA-N 483.922 4.382 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccccc5/C=C\C(=O)O)[nH]c4c3)cc2)CC1 586879244 KASXZFVVDYKDDM-LCYFTJDESA-N 495.583 4.327 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@@H](O)c6ccccc65)[nH]c4c3)cc2)CC1 586900499 CQRQSNURYQUOBA-LEAFIULHSA-N 495.627 4.174 0 1 JIAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4nc(N)nc(Cl)c4[nH]3)cc2)c(C)c1C 586950724 KQAZPWUEZQPHDZ-UHFFFAOYSA-N 470.986 4.598 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)c1 587048244 HJALLZMZQKDENU-ZHACJKMWSA-N 470.913 4.402 0 1 JIAF O=S(=O)(Nc1ccsc1-c1nc2cc(Br)ncc2[nH]1)c1ccc(F)cc1 587169949 GBRFNXFLKCJFBY-UHFFFAOYSA-N 453.318 4.389 0 1 JIAF CC(=O)N[C@@H](Cc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(C)cc1 587206068 KAPKZTCVCUMQMT-ZDUSSCGKSA-N 452.150 4.211 0 1 JIAF Cc1nc(NC(=O)CCC(=O)O)sc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587374563 KVOSJNCCYUTMGL-GBXCKJPGSA-N 484.505 4.374 0 1 JIAF Cc1ccc(OCc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1 587565375 DWCSKQAPWPCTFD-UHFFFAOYSA-N 483.616 4.493 0 1 JIAF C=CC(=O)N1CCC[C@@H](Nc2ncnc(N(C)C)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1 653833231 LUOCFFVNCATPRP-HXUWFJFHSA-N 471.561 4.155 0 1 JIAF CCOC(=O)c1cccc([C@]2(C)c3c(F)ccc4c3C[C@@](C(=O)OCC)(C4)N2C(=O)OC(C)(C)C)n1 962711214 PBKIAHVCEZFSKJ-KAYWLYCHSA-N 498.551 4.312 0 1 JIAF COc1cccc([C@@]2(c3ccc(C)nc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1OC 962966843 ATQYSFAPNXWLQI-HOYKHHGWSA-N 474.891 4.230 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)[C@H](N=O)c1ccccn1 963074840 PYWNNGSDMVTNJW-KCPSDCJVSA-N 494.548 4.283 0 1 JIAF COc1ccc([C@]2(c3ncco3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963188692 VUSHUTJLUSVFKQ-QKKBWIMNSA-N 482.842 4.255 0 1 JIAF COc1ccc2c(c1OC)[C@](C)(c1ncc(F)cc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963816640 GGXQDIYJYLSMLL-HHHXNRCGSA-N 491.494 4.389 0 1 JIAF COc1cc(C(=O)N2CC3(CC3)NC(=O)[C@@H]2C)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772590150 VFUKEOZULNERKN-UGSOOPFHSA-N 486.931 4.106 0 1 JIAF COc1ccc(S(=O)(=O)NC(=O)Cc2c(C)n(-c3ccc(C)cc3)c3ccc(OC)cc23)cc1 1772619812 FGYIRPPLJFFRRO-UHFFFAOYSA-N 478.570 4.312 0 1 JIAF C=CC(=O)N1CC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(Cl)cc5)cc4)nn32)C1 1772636750 ZBIZOFAXTFCMBL-HXUWFJFHSA-N 477.952 4.096 0 1 JIAF COc1ccc(C(=O)CCCCc2cc[n+](Cc3cccc(Cl)c3)cc2C(N)=O)cc1OC 1857538137 YAXCJBQLATTZPW-UHFFFAOYSA-O 467.973 4.388 0 1 JIAF CCOc1ccc(CN2CCc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857542353 OVWAZDSWAVPPTQ-NDEPHWFRSA-N 487.644 4.152 0 1 JIAF Cc1ccc([C@@]23C[C@@H]2C(=O)N(CCCCN2CCN(c4cccc5sccc45)CC2)C3=O)cc1 1857653925 DWQCLXJTFOLDNW-LXFBAYGMSA-N 473.642 4.439 0 1 JIAF CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)[C@H](C)CC6)n3)nc2)CC1 1857762618 AJXAXQOBZWUUQX-GOSISDBHSA-N 486.599 4.416 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@H]3C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 2356696939 ZZRNFVYWABANJH-IAYZGZFMSA-N 470.562 4.012 0 1 JIAF CCC[C@@H]1c2ccccc2[C@H]1CCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1 2356802337 SCPGCXRMBAHFOZ-OALUTQOASA-N 470.565 4.444 0 1 JIAF CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]12C 2356814280 BZJPLRRTRBOZJC-ZWQFUAMUSA-N 454.629 4.339 0 1 JIAF CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(/C=C/c4ccccc4)cn23)c1 61905296 IDHRSILOWGKPLX-VAWYXSNFSA-N 453.546 4.031 0 3 JIAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1OC 4207563 DPAYJKQNLNJELZ-AZUAARDMSA-N 481.774 4.356 0 1 JIAF Cc1cc(C)c(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c(C)c1 9610587 JHMPLCCJSHNUMD-VWLOTQADSA-N 477.586 4.155 0 1 JIAF Nc1ccc2c(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)nc2c1 13440370 WZGYPLPGJZFPBM-UHFFFAOYSA-N 453.495 4.285 0 1 JIAF CN(C(=O)Nc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13802499 DFAFGKSNYKCGTB-UHFFFAOYSA-N 457.582 4.310 0 1 JIAF CC(=O)Nc1ccc([C@@H](C)NC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 27558128 WCLJFDNBKNDNOE-HXUWFJFHSA-N 485.636 4.455 0 1 JIAF CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)N1CCCC1 40401448 QWGGGPZPGZEDSN-SANMLTNESA-N 483.603 4.472 0 1 JIAF COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3Cl)c2cc1N1CCN(C)CC1 40919097 UWMKTPGQKQFRHE-UHFFFAOYSA-N 460.365 4.145 0 1 JIAF COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN1CCCC1 40933471 SMBVPEJHNHXILB-UHFFFAOYSA-N 458.921 4.353 0 1 JIAF COc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 66258916 AEXCXYOPLUQXMK-DHIUTWEWSA-N 453.466 4.437 0 1 JIAF CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N2CC[C@H]3COCC[C@@H]32)C1 71295414 PHDISVGKDQNAFO-RBODFLQRSA-N 494.602 4.055 0 1 JIAF Cc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)ccn1 73140486 CPBYLQSCRDREEZ-HSZRJFAPSA-N 454.548 4.024 0 1 JIAF O=C1N[C@@H](c2cccc3ccccc23)C(=O)N1CCCN1C(=O)N[C@@H](c2cccc3ccccc23)C1=O 73163657 OWDCJOCTQKKJAO-DQEYMECFSA-N 492.535 4.269 0 1 JIAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCCC(C)(C)C)c2cc1OC 82129626 AARRGUXJLGHQSP-UHFFFAOYSA-N 450.587 4.217 0 1 JIAF CN1CCC[C@@H]1CCn1c(-c2cccc(O)c2)nc2c(NCCc3cccc(F)c3)ncnc21 82179480 CLCZLXRFKZIPSJ-OAQYLSRUSA-N 460.557 4.477 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cccc(NC(C)=O)c2)cs1 82195065 VKJGQYKVBWLCBI-ZNLUXHQJSA-N 458.628 4.041 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)c2cccnc2SC)C1 82198242 KVQFWZWMOZMTAX-WPYKKVEZSA-N 469.651 4.341 0 1 JIAF CSCCCNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 82220602 PJEFMYGSMJQOMA-NHCUHLMSSA-N 458.624 4.246 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(OC)cc2)cc1 84709805 DVUPJCJDXSMJBT-RUZDIDTESA-N 482.544 4.044 0 1 JIAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1)[C@H](C)CO2 95686915 TVFIPTUYDRXCGZ-YPCDYVTLSA-N 496.652 4.224 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CC2CCCC2)C[C@H]1C 95688727 AMXKABWGEBMLDF-RRQZXNHTSA-N 471.642 4.031 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(-c3ccccc3)cc2C1=O 95700019 BWPDTACRMIDUAX-RNHFSVANSA-N 488.588 4.133 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3)c1 95877607 ANCITPXJDOAECT-BYXVTNLJSA-N 473.548 4.184 0 1 JIAF C/C=C(/C)C(=O)O[C@H](C=C(C)C)C[C@H](C)[C@H]1[C@H](OC(C)=O)C=C(C)[C@H](OC(C)=O)[C@@H]1OC(C)=O 95913705 HIOQBMNUCHNSHW-NQKDAPJLSA-N 478.582 4.228 0 1 JIAF biogenic,in-vitro CCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 96273312 RLAZUEKISZBRNP-UHFFFAOYSA-N 454.475 4.439 0 1 JIAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2c(Br)cccc21 101077728 KGZFFNUWOCFUNU-UHFFFAOYSA-N 490.379 4.077 0 1 JIAF COc1ccc(NC(=O)c2nc(-c3cc(OC)c(OC)c(OC)c3)n(-c3ccc(OC)cc3)n2)cc1 169310561 RRBLBEAGJGJZDD-UHFFFAOYSA-N 490.516 4.230 0 1 JIAF Nc1nccc(Oc2ccc(N3CCC[C@@H](C(=O)Nc4ccccc4)S3(=O)=O)cc2F)c1Cl 169333330 IPXNAVIIYNCYIS-IBGZPJMESA-N 490.944 4.186 0 1 JIAF O=C(C[C@@H]1CC=CCCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 253634873 VJOZJBFMGBVMBJ-GMAHTHKFSA-N 468.981 4.493 0 1 JIAF OC[C@H]1C[C@@]2(c3ccccc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 253639114 PLOFBQMQAHOQHM-VWZVQSRXSA-N 462.512 4.244 0 1 JIAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 261119025 JFNSTQOJRFLZLL-JGQJCFNXSA-N 487.566 4.051 0 1 JIAF O=C(C[C@H]1CC[C@H](O)CC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 261182523 WKCSANGLEHNNKN-KBQPQWKXSA-N 484.710 4.425 0 1 JIAF CN(C)C(=O)c1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 587092153 RZANADARKUPHTE-UHFFFAOYSA-N 470.492 4.070 0 1 JIAF Fc1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)nc1Br 587155093 JPZIDENDZFTYSU-UHFFFAOYSA-N 453.440 4.180 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21 587484705 FWBXQKJPDQDMIZ-NDEPHWFRSA-N 470.525 4.499 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3nc4ccccc4n3C)c(=O)c3ccccc23)c(O)c1 587668076 YSYPFXAFHBJJGQ-UHFFFAOYSA-N 481.556 4.385 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587680985 IRFKUGLSTXAAMN-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF Cc1oc2nc(Br)nn2c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587681856 LMVIFYKSUUAMLY-QZTNRIJFSA-N 458.129 4.093 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCN2CCC(N)CC2)(c2ccc(Cl)nc2)N1 587704599 JUFRVPNHOUTVPO-PEBXRYMYSA-N 481.841 4.228 0 1 JIAF Cc1nn(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1I 587732730 MKJXSOCNVVRAGH-ABKXIKBNSA-N 478.147 4.147 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC23CCN(C(=O)OC(C)(C)C)CC3)N1 587765158 IKKQRBZLHAHHRB-YEJXKQKISA-N 455.368 4.118 0 1 JIAF NC1=C(c2ccccc2)[C@@]2(N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c2ccccc21 962632196 ITCFWGAJLRVDKI-RDPSFJRHSA-N 452.432 4.268 0 1 JIAF COc1cc([C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(OC)cc1C=O 962637332 ROTSXKGALZRLME-REWPJTCUSA-N 483.517 4.055 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2ccc(Cl)nc2)(c2c(F)c(F)c(F)c(F)c2F)N1 962916190 XCFSIQGVLJPJAZ-QKVFXAPYSA-N 472.772 4.460 0 1 JIAF COc1ccc([C@@H]2Oc3ccc(C)cc3C(=O)[C@]23NCCc2c3c(C(C)C)nn2C)c(OC)c1 962916448 JXXSDNCRHQWPLB-SVBPBHIXSA-N 461.562 4.227 0 1 JIAF C[C@]1(c2scnc2C(=O)O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963026058 RQMUJYFLPUWGDS-BXKMTCNYSA-N 495.944 4.391 0 1 JIAF CN1C=C(Cl)[C@@]2(C(F)=C1Br)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963136435 FNQRUBVWLOCISK-VVVCHXIZSA-N 494.770 4.144 0 1 JIAF Cn1ccnc1[C@]1(c2cccc(F)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963446261 JABRPJFQHBVDBR-OUTSHDOLSA-N 494.526 4.484 0 1 JIAF CCOc1cnc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2cnc(C(F)(F)F)cn2)nc1 1772601979 QFPMHNYVCDAUOL-ROUUACIJSA-N 472.471 4.114 0 1 JIAF O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)c(F)c1 1772618341 JGWNKPYNEUQGCL-UHFFFAOYSA-N 484.478 4.440 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cncnc1)C3 1772646143 NRZXBVZMKQMMNA-LJQANCHMSA-N 483.597 4.105 0 1 JIAF CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4cc5ccccc5[nH]4)ccc3OC[C@H]21 1857579631 AROFXNYQCSFIME-AOYPEHQESA-N 463.578 4.301 0 1 JIAF CC(=O)N[C@@H](CSC(=S)NCCCCCCP(=O)(OCC(C)C)OCC(C)C)C(=O)O 1857767541 QSCISYYMJYMDAC-SFHVURJKSA-N 498.648 4.282 0 1 JIAF COc1cc([C@@H]2Oc3c(OC)cc(C=Cc4cc(O)cc(O)c4)cc3[C@@H]2CO)cc(OC)c1O 2356605970 XIVHUWNGPWFGLM-CPJSRVTESA-N 466.486 4.209 0 1 JIAF C[C@@H](CCC(=O)NCc1ccco1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356620366 OWWWDLMFDAWDJU-FNPCVIEYSA-N 487.681 4.274 0 1 JIAF CCCCC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@@H](O)[C@@H]1CCCCCCC(=O)OC)OC(C)=O 2356799175 UCDVJJUZUIUYBP-GNADVCDUSA-N 454.604 4.497 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cccs3)o2)c1 8693826 OYLHACKWLRSBMC-UHFFFAOYSA-N 487.028 4.213 0 3 JIAF COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2 95570508 XWVLECLZSRTGNP-ZBLYBZFDSA-N 464.562 4.260 0 3 JIAF COc1ccc([C@@H]2[C@@H](C(=O)N(C)c3ccc(OC)cc3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 9776679 VFWASAJQZLHPOR-IZZNHLLZSA-N 490.556 4.295 0 1 JIAF CN(C(=O)CO)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Br)c2)o1 13490401 IKMCMHDWAWKSGD-UHFFFAOYSA-N 469.295 4.458 0 1 JIAF COc1ccc(CCN(C)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC 13687251 SQDWWHCSJBNTLV-FZDFQQAASA-N 496.607 4.070 0 1 JIAF CCCCC1=NC2(CCN(C(C)=O)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1 13833576 YRXAHPAFGQQDEX-UHFFFAOYSA-N 461.562 4.364 0 1 JIAF N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 25967714 LJTKFVOSAVCILF-ILBGXUMGSA-N 461.993 4.107 0 1 JIAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc([C@H](O)c2ccc(F)cc2)c1 26178070 GDUHKNXVKCKPIA-XMMPIXPASA-N 491.968 4.099 0 1 JIAF CCc1c(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1 26188487 KLYCJMRYFUFNJU-QARQZZDGSA-N 467.654 4.489 0 1 JIAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(N)cc3)cc2)CC1 26286152 YECOTWMMKZQQAE-UHFFFAOYSA-N 458.606 4.277 0 1 JIAF O=c1nc2oc(CCCCCCCCCOCC3CCCC3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 27520716 MNKOMFRXWAQJKH-RBZQAINGSA-N 476.614 4.110 0 1 JIAF O=C(N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1F 29406062 PDDOEQPXQLKHGQ-QHCPKHFHSA-N 457.461 4.052 0 1 JIAF O=S(=O)(c1ccccc1)[C@H](CCCn1ccnc1)c1ccc(I)cc1 45298911 BPBNAZVXTXMHNE-LJQANCHMSA-N 466.344 4.483 0 1 JIAF O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1 49110654 GSIRAOVJCFHRIN-UHFFFAOYSA-N 458.587 4.478 0 1 JIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@H]3CCCC[C@H]3C)cnn2-c2ccccc2)cc1 73163880 AYPVPRGQTUGNOF-GCJKJVERSA-N 452.580 4.290 0 1 JIAF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95874639 MQBPPPRPTBCWMV-UODIDJSMSA-N 460.553 4.344 0 1 JIAF COc1ccccc1[C@@H]1c2c(C(C)(C)C(=O)O)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 96177165 DDOPVGMUOWTKNK-OAQYLSRUSA-N 458.474 4.185 0 1 JIAF N[C@H]1CC[C@H](Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)CC1 100441393 WXTHNIOSZSQDJR-DKXQDJALSA-N 498.635 4.073 0 1 JIAF Cc1ccc([C@@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)OCC[18F])N3C/C=C/I)cc1 101512290 HOLJKTPTYVYXQS-STNJVVSGSA-N 456.330 4.393 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 104529064 CHFRYYYMGIFKHF-OPHFCASCSA-N 482.621 4.241 0 1 JIAF Cc1ccc(NC(=O)N2CC=C(c3ncc([C@H](O)CO)cc3Cl)CC2)cc1C(F)(F)F 141069443 AMKNYYQHQUIWFQ-GOSISDBHSA-N 455.864 4.409 0 1 JIAF CC[C@@H](O)[C@](CC)(c1ccc(Br)cc1)n1ncc2c(NS(C)(=O)=O)cccc21 142087511 XYDAWFCVJBISIE-UXHICEINSA-N 466.401 4.095 0 1 JIAF Cn1ncc2c(=O)n(C[C@@H]3CCN(C(=O)C4CC4)C3)c(-c3ccc(-c4ccc5[nH]ccc5c4)cc3)nc21 167369080 JUFFUWIFGONBNX-GOSISDBHSA-N 492.583 4.204 0 1 JIAF CC(C)c1cc(Nc2cc(N3CCN(C)CC3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1 203003071 ZJZZFKHUNJUOIF-UHFFFAOYSA-N 473.585 4.086 0 1 JIAF CCN(c1ccc(OC)cc1)S(=O)(=O)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 205575595 DGXXRQNAGODTPD-DXBVXKBHSA-N 493.581 4.413 0 1 JIAF in-vitro CN(C)c1ccnc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1 206195465 PWQOYPGKBUBDKR-UHFFFAOYSA-N 458.440 4.143 0 1 JIAF COc1ncc(-c2ccc3[nH]c(=NC4CC4)sc3c2)cc1NS(=O)(=O)c1ccc(F)cc1 473111462 BFHXGYPDVYFMJA-UHFFFAOYSA-N 470.551 4.303 0 1 JIAF CCCCOc1cc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2cc1Br 586932277 ZDGUGPIJPPJUSG-UHFFFAOYSA-N 482.400 4.334 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc2cc1OC 586957653 CSUQUSXAALCYNE-RVHYNSKXSA-N 469.563 4.053 0 1 JIAF COc1cc(Br)c([C@H](N)c2nc3cc(C)c(Br)cc3[nH]2)cc1OC 586976053 SMOHDMQVGUPRKH-INIZCTEOSA-N 455.150 4.462 0 1 JIAF CCOc1ccccc1[C@@](N)(c1nc2cc(C(=O)OC)cc(Br)c2[nH]1)C(F)(F)F 587092948 PERKGWQYXRPRLV-GOSISDBHSA-N 472.261 4.275 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1 587120739 FAKWNLAXCGBUAT-UHFFFAOYSA-N 455.384 4.069 0 1 JIAF CC(C)(C)OC(=O)N[C@H](C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)O 587334230 HRNKVVUKDMCYDM-YIGJPRQDSA-N 459.470 4.017 0 1 JIAF O=C(Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21)NC1CC1 587576232 IDTYCPBDHZHOIA-SQHAQQRYSA-N 454.482 4.328 0 1 JIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCCC1 587597660 VXQBBALDYVSANZ-RPLLCQBOSA-N 475.497 4.105 0 1 JIAF COC(=O)/C(Br)=C(/Br)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587671036 OBLOOPVQJLBWKC-ZTYUTVGDSA-N 485.973 4.338 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763476 ZLVVADSVWHLLMU-DHZVRSILSA-N 485.394 4.138 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587766720 WPVPARDMWJZYCA-MCMMXHMISA-N 458.331 4.339 0 1 JIAF CCOc1ccc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587801348 KLAABWZXTSVYSR-XMHCIUCPSA-N 464.331 4.162 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(O)cc1C(=O)c1ccc(O)cc12 587834132 RBBPXYPGHDZGRK-BGJPBQGDSA-N 454.295 4.370 0 1 JIAF CCOc1ccc([C@@H]2CS[C@@H]3C(=O)N[C@@H](N4CCC(Cc5ccccc5)CC4)N[C@H]32)cc1OCC 618016355 OKDXKTBZQRKPKO-FKPYENBGSA-N 495.689 4.009 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC3CCOCC3)nc2)N1C(=O)c1ccccc1 963416034 MMHXAFYXGKQCPB-IGKIAQTJSA-N 497.551 4.362 0 1 JIAF CN1CCc2cnn(C)c2[C@]1(C[C@H](NCc1ccc(F)cc1)C(=O)O)c1ccc(C(C)(C)C)cc1 963956296 VOYKAJPVTXSSKA-CUBQBAPOSA-N 478.612 4.221 0 1 JIAF CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccncc4)c[nH]c3n2)c(OC)c1 1772580671 WDRYGEGUVQUWDE-UHFFFAOYSA-N 458.522 4.453 0 1 JIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCCN2CC(F)(F)C3)cc1F 1772617159 YBWCZNQRUSMBRC-MRXNPFEDSA-N 466.938 4.022 0 1 JIAF C[C@H](OC1CCC2(CCCCO2)CC1)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1 1857555574 VYPFESJGFIVLIT-DBXLBAIQSA-N 452.548 4.380 0 1 JIAF O=C(NCc1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccc(F)cc1 1857614221 ISSBXKIKDRMLRZ-UHFFFAOYSA-N 466.456 4.253 0 1 JIAF COc1ccc2c(-c3cnc(N4CCOCC4)nc3)c(-c3ccc(S(C)(=O)=O)cc3)sc2c1 61948045 BLGPAPUYTCSLEU-UHFFFAOYSA-N 481.599 4.274 0 3 JIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1 772917 PEJGUFBFWLVNBY-AHKZPQOWSA-N 490.556 4.172 0 1 JIAF COc1ccccc1CNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2109142 XWFVDUHNKKOMRP-GDLZYMKVSA-N 494.551 4.347 0 1 JIAF biogenic COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 2489490 GBCHCYJOZHDPLP-GGAORHGYSA-N 458.599 4.007 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)cc1OC 4211833 LDNBYZLHHFYRBS-JTHBVZDNSA-N 454.910 4.401 0 1 JIAF CN(C)CCCNC(=O)COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc1 13588417 NRHKTSOFLCNEEH-UHFFFAOYSA-N 478.593 4.353 0 1 JIAF CC(=O)Nc1ccc(CNCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 13802584 JXVBEWOAJQNHNH-UHFFFAOYSA-N 485.636 4.141 0 1 JIAF Cc1ccc([C@H](c2ccccc2)N2CCN(C(=O)[C@H]3CC(=O)N(C4CCCCC4)C3)CC2)cc1 14959421 HHLSFUCGVNZAES-LSYYVWMOSA-N 459.634 4.410 0 1 JIAF CCCCCC(=O)O[C@]12CCC(C(=O)OC)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966678 SKMUEVBSOHCSNC-HQFJNZMOSA-N 488.577 4.431 0 1 JIAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cncs3)cc2)nc1 36338759 PRRPLFRTAPIUJF-UHFFFAOYSA-N 450.467 4.480 0 1 JIAF CC1CCN(C(=O)C[C@@H]2c3nc(-c4cccnc4)sc3C[C@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)CO)CC1 36366317 YYIGUPBITSRDTE-MRZUMUBOSA-N 483.678 4.269 0 1 JIAF biogenic O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccccc2)CC1 73196921 ABCXUVJIJAVIFF-RUZDIDTESA-N 462.565 4.203 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82199188 NJJJTNVGYOKKLF-NQIIRXRSSA-N 499.048 4.080 0 1 JIAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Nc5ccc(F)cc5)C[C@H]34)cc2)cc1 95866745 STJDFPNQFZKWTQ-DGWZTRNLSA-N 459.521 4.004 0 1 JIAF CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@H]1CO 95878069 NCGSEXFXICSXHB-CYSDGLOUSA-N 452.551 4.055 0 1 JIAF COc1ccccc1CNC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O 206815849 YNWLKEVJIFGTDO-OAQYLSRUSA-N 487.965 4.126 0 1 JIAF C[C@@H]1Cc2nn(C)c(-c3ccc(-c4cnn(C)c4)cc3)c2-c2nc(Nc3ccn(C)n3)ncc21 224950112 JGLSPBGRSLPKAQ-OAHLLOKOSA-N 451.538 4.081 0 1 JIAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c(=O)oc2c1C 586916962 BAUCRMFPYFRYDL-UHFFFAOYSA-N 495.601 4.472 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@@H]5C(F)(F)F)[nH]c4c3)cc2)CC1 587093780 UFZKSHBTBOWSKT-PMACEKPBSA-N 471.527 4.271 0 1 JIAF O=C(O)c1cccc2nc(-c3cc(I)ccc3I)[nH]c12 587179538 ZFPAVJIHCSTESS-UHFFFAOYSA-N 490.038 4.137 0 1 JIAF CCOC(=O)c1nocc1[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343476 CIFKKPIHSNLXIU-ATIYNZHBSA-N 474.444 4.394 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 587536911 YIIBUDISBODETC-RPLLCQBOSA-N 458.466 4.246 0 1 JIAF Nc1ccc(O)c2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577316 KBHUKVCKQUMSCN-YIXXDRMTSA-N 451.434 4.130 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587596216 RJWNMWSQYRHPMK-BVAGGSTKSA-N 474.513 4.374 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1 587617906 RDCCFDKGCZSHBG-MLKSZZLFSA-N 498.443 4.226 0 1 JIAF COC(=O)C[C@]1(c2cncc(Br)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587685561 RKNZCZGVIIWTFF-XTZNXHDOSA-N 472.152 4.087 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCC(=O)N3CCCC3)cc2)N1 587769628 YSEDWAIRXOZGBH-CMJOXMDJSA-N 461.375 4.387 0 1 JIAF CCOC(=O)COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587798818 ZLQHUSAZBKZCPL-LAJNKCICSA-N 452.320 4.162 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cn1 587872631 PAIREOHHPDODNN-IAGOWNOFSA-N 458.559 4.139 0 1 JIAF COc1c(Cc2ccccc2)cc(O)n1-c1ccc(N2CCN(C)CC2)c(Br)c1 587935279 DJLLLUOYZCQTTJ-UHFFFAOYSA-N 456.384 4.297 0 1 JIAF O=C(O)Cc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 587959423 NFTJUDDRTPNWFL-UHFFFAOYSA-N 455.923 4.235 0 1 JIAF CC(C)c1nnc(CCC(=O)N2CCN(Cc3ccccc3)CCCNc3ccccc3C2)o1 618017137 GEMQLOOXVXIRHZ-UHFFFAOYSA-N 461.610 4.472 0 1 JIAF O=C([C@@H]1Cc2ccccc2[C@@](CC2OCCO2)(c2ccc(Br)cc2)N1)C(F)(F)F 962730443 NSDFHHFKLIVMDE-FXAWDEMLSA-N 470.285 4.101 0 1 JIAF O=C1C[C@@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(Cl)cc(Br)c2O1 962761247 HGZPSRWOHBNQGS-KSSFIOAISA-N 474.660 4.301 0 1 JIAF Cc1nc(O)nc(S)c1[C@@]1(C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963913196 ASUBHYIRIFTVQB-HSZRJFAPSA-N 498.012 4.185 0 1 JIAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)N3CCC(O)CC3)c2)c1 1772611382 UJTKXMJYZBGPPM-UHFFFAOYSA-N 492.523 4.360 0 1 JIAF CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@H]3CCCC[C@H]3N)nc3c2ncn3C(C)C)c1 1772633016 ZYFRJAWGLQYBTJ-MSOLQXFVSA-N 456.982 4.444 0 1 JIAF O=C(O)c1cccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)c1 1857601777 XCKCLKZNBZBHAL-UHFFFAOYSA-N 468.513 4.465 0 1 JIAF CN(C)CCCCNC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@H]3C=CC=C[C@H]3C2=O)cc1 1857654427 BVZWOXQMORIAIO-LOSJGSFVSA-N 489.595 4.394 0 1 JIAF Cc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N(C)[C@H]1CCN(Cc2ccccc2)C1 1911570326 UCSHINHOAVARGQ-SFHVURJKSA-N 460.600 4.102 0 1 JIAF CCCCC[C@@H](C[C@H](CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 2356870898 KPACVSRBMQHZKS-ZEQRLZLVSA-N 487.617 4.201 0 1 JIAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccs1)C2 95569433 DHGNYFJMKSBQHQ-IBVKSMDESA-N 466.603 4.420 0 3 JIAF NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCCCC1)O2 763184 CBVVRVASKKUCSR-LADGPHEKSA-N 478.589 4.399 0 1 JIAF COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)S(=O)(=O)[C@@H]2c2ccccc2)cc1 1861065 JRHJTPWWTQGTOM-CINCIDGWSA-N 495.553 4.222 0 1 JIAF COc1ccc(OC)c(NC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccs2)c1 4760190 RJDWBSPZWWNARL-DHIUTWEWSA-N 482.558 4.332 0 1 JIAF Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cc5sccc5n4C)C3)CC2)c1C 8605227 CLPRTLZZSOQEMO-HXUWFJFHSA-N 464.635 4.058 0 1 JIAF Cc1nn([C@@H](C)C(=O)NCCCN2CCc3ccccc3C2)c(=O)c2c1sc1ccccc12 9288962 LZLZNLKLYPIOKV-SFHVURJKSA-N 460.603 4.045 0 1 JIAF COc1cc(OC)c2ccc(=O)oc2c1[C@H](CC(=O)N1CCCCC1)c1ccc2c(c1)OCO2 13830901 HMSVLZQDWBDDBD-GOSISDBHSA-N 465.502 4.073 0 1 JIAF CCN(CC)CCC(=O)Nc1nc2cc3nc(NC(=O)CCN(CC)CC)sc3cc2s1 27183277 GJESPANXIWLZAG-UHFFFAOYSA-N 476.672 4.247 0 1 JIAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1c(F)cccc1F)N1CCCCC1 28969342 CEZDOZMPJGOTJA-UHFFFAOYSA-N 459.312 4.154 0 1 JIAF O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NC[C@@H](CN1CC[C@@H](O)C1)O2 38149715 LZNGOWRILRYSPJ-MOPGFXCFSA-N 495.004 4.007 0 1 JIAF COC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(C(F)(F)F)c3)cc2[nH]1 38227650 BSEOJSOGDLPQSE-QHCPKHFHSA-N 482.418 4.036 0 1 JIAF Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCCCC1 40393094 BQGLDSZPKUBDDR-UHFFFAOYSA-N 481.000 4.251 0 1 JIAF Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCC(=O)O)cc2o1 40420796 YAUSGTWYQGTRDL-OALUTQOASA-N 469.513 4.243 0 1 JIAF Cc1ccc(CC[C@H]2CC[C@H](CNC(=O)c3cn[nH]c3)CN2C(=O)OCc2ccccc2)cc1 40878595 VZDIBVCUMMBYGQ-NOZRDPDXSA-N 460.578 4.498 0 1 JIAF Fc1ccc2[nH]c(-c3cccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)c3)nc2c1 45189950 SVNNWPDKRKLVSR-UHFFFAOYSA-N 499.634 4.486 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)Cc1ccc(-c2nnn[nH]2)cc1 49045982 MIGNCMAAGOZVFS-UHFFFAOYSA-N 457.918 4.050 0 1 JIAF O=C(Cc1ccccc1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102016 UEXVWOCLJNJJIW-DEOSSOPVSA-N 454.496 4.408 0 1 JIAF C[C@H]1C[C@]2(CCN1Cc1cccc(OC3CCCC3)c1)CNS(=O)(=O)N2c1cccc(F)c1 95576251 FHKOQJIBPGTNPG-UQBPGWFLSA-N 473.614 4.225 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95591588 JENXBMNLMNZGDU-VXVAYLJWSA-N 467.650 4.414 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccc(F)cc5)cc4[C@@H]32)cc1 95604093 PQJWBSIFBZYFSG-DNRSQYFGSA-N 482.577 4.064 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C 95692253 XLOJZIOISXYGBL-WOVHNISZSA-N 496.652 4.223 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CN(Cc2cccc(F)c2)C1 95796365 HNGSRBPBQIKBMX-VWLOTQADSA-N 491.607 4.145 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)c1 95873686 SUWVCNKGBWKVIR-SDHOMARFSA-N 489.582 4.232 0 1 JIAF N[C@H](CS[C@H](/C=C/C=C\C=C/C/C=C/C1CCCCC1)[C@@H](O)CCCC(=O)O)C(=O)O 169327778 KYKYESRPYOZHHK-QMPGHAEZSA-N 451.629 4.311 0 1 JIAF CCc1nc2ccccc2n1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707700 VPTHNNRJPSCSCU-UHFFFAOYSA-N 467.533 4.189 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCC[C@@H](O)C3)no2)cc1C#N 202706749 AGXOFTPHIOIAFM-XXBNENTESA-N 487.560 4.216 0 1 JIAF COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1 220769308 SNAPLPBZGUFAGN-UHFFFAOYSA-N 488.544 4.172 0 1 JIAF C[C@H]1C[C@@H]1c1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1OCC12CC3CC(CC(C3)C1)C2 261116341 IVNGNQOVORESOS-HQSMNDJOSA-N 476.614 4.225 0 1 JIAF O=C1N(Cc2ccccc2)c2ccccc2[C@@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12 299868937 STJSMCNKVRNJSW-MUUNZHRXSA-N 488.507 4.216 0 1 JIAF COc1ccc(-c2nc3cncc(OC)c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948657 QWYNTQBLJAMBOD-UHFFFAOYSA-N 489.351 4.205 0 1 JIAF O=C(N=c1nc(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)[nH]s1)c1ccccc1 586994389 ZDBJRZTTXJSIFW-UHFFFAOYSA-N 464.506 4.268 0 1 JIAF O=C(Nc1ccc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1)c1ccc(Br)o1 587007347 IEBWVEYBLJXNPJ-UHFFFAOYSA-N 476.308 4.008 0 1 JIAF C[C@@]1(c2nc3c(Br)cnc(Br)c3[nH]2)C=C(c2ccccc2F)NO1 587157889 VHKDYOMWZFTVAT-INIZCTEOSA-N 454.097 4.413 0 1 JIAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336997 LHTLVZPVZXLBPJ-UTAZYMRLSA-N 485.508 4.202 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(C(I)=COc4cccc(OC)c41)[C@@H](C2)C3=O 587428704 QFHBNDZBJFCRTI-FKIZINRSSA-N 462.239 4.016 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CC3(C[C@H]2[C@@H]1C(=O)OC)OCC(C)(C)CO3 587481197 AOXPMCDVAUHUAC-YVQCIIQCSA-N 458.551 4.037 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)cnc2c1OCCO2 587538677 BGAQFBZSTRPXPY-APWZRJJASA-N 456.248 4.024 0 1 JIAF O=C(C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(=O)NC1CC1 587547633 MSFRLWPHDSOVQU-NVQXNPDNSA-N 477.900 4.141 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc(S(C)(=O)=O)cc3F)c(=O)c3ccccc23)c(O)c1 587667850 VJSMQQWHTZZEJH-UHFFFAOYSA-N 481.549 4.147 0 1 JIAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c23)C1 587762582 TWUDWZHYWNUABZ-BTYIYWSLSA-N 468.411 4.034 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccn(S(=O)(=O)c3ccccc3)c2)N1 587839849 IYUFZLCVTDHQIB-QKKBWIMNSA-N 463.372 4.424 0 1 JIAF CN1CCN(CCCN2CC3[C@@H](c4ccccc4)CC(N(C)C)(C[C@@H]3c3ccccc3)C2)CC1 653873506 SCVCWMQNRRGOPX-FSOBKABBSA-N 460.710 4.218 0 1 JIAF CN1CCN(C(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)CC1 653897520 ZKODBOUVDYQRRZ-BQYQJAHWSA-N 479.584 4.384 0 1 JIAF COc1ccc([C@@]2(c3ncco3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963188683 VUSHUTJLUSVFKQ-LHSJRXKWSA-N 482.842 4.255 0 1 JIAF C[C@@]1(c2cc(F)c(I)cc2Br)NCCc2ccc(O)cc21 963353884 USNFEVIRBCYIJR-MRXNPFEDSA-N 462.100 4.308 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1 1772575746 UGMWZDGPRLEDLZ-UVWXRNBGSA-N 464.309 4.318 0 1 JIAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)nc1 1772625963 HNQPLJZFPIYMNQ-UHFFFAOYSA-N 461.591 4.477 0 1 JIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5coc(-c6ccccc6)n5)cc4)c12)CCC3 1857550411 NJEDQNGWFMAVON-UHFFFAOYSA-N 450.502 4.158 0 1 JIAF CN(C)C(=O)O[C@@H]1C(=O)N(C)c2ccc(Cl)cc2[C@@]2(c3ccccc3)[N@]1C2(Cl)Cl 1857624235 KKJMOKLDOLBGQK-MIRXNBLZSA-N 454.741 4.031 0 1 JIAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCCN3c2ccc(C(F)(F)F)cc2)ncn1 1911585994 IDOJRUZHMDUYFU-OPMZPASUSA-N 498.557 4.076 0 1 JIAF COc1ccc([C@@H](NC(=O)C2CCN(CCCOc3ccccc3)CC2)c2ccccn2)cc1 61925559 XJYBVCVUMHRHKR-HHHXNRCGSA-N 459.590 4.477 0 3 JIAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@H]1c1ccc(C(F)(F)F)cc1 61958817 QBIMPVAOVYMEPV-FQEVSTJZSA-N 486.487 4.415 0 3 JIAF Cc1ccc(Cn2cc(CN3[C@@H](CC(C)C)COc4ccc(Cl)cc4S3(=O)=O)nn2)cc1 96020675 XDIACNBDUHFUOD-NRFANRHFSA-N 475.014 4.286 0 3 JIAF CC[C@@H]1CC[C@H](C)N(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 3955276 XCMZKPJDPPBIKP-RBUKOAKNSA-N 463.582 4.192 0 1 JIAF CC(C)(CO)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4077666 UHFBAKJRJQNDJX-HKUYNNGSSA-N 483.765 4.468 0 1 JIAF COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 13802542 ORVWUZVNKPDYHT-MHZLTWQESA-N 458.610 4.123 0 1 JIAF CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 15954119 WAXABNPFMBKTPY-QFQXNSOFSA-N 461.562 4.059 0 1 JIAF biogenic O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)[C@H](CCc2ccccc2)C1)C(F)(F)F 25982406 RTOXSJOYXMFDNR-HXUWFJFHSA-N 464.513 4.083 0 1 JIAF CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCC1CCCCC1)CC(=O)O 26815576 MAPZJPJBJUUXOV-QHCPKHFHSA-N 455.599 4.269 0 1 JIAF O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCN[C@@H](CCO)C3)cc12 29321663 AMGPQKPUEYAJPL-QFIPXVFZSA-N 450.579 4.055 0 1 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCc3ccccc3C2)[C@@H]1c1c[nH]c2ccccc12 34861354 XSNSXCPQOCRMOB-NSOVKSMOSA-N 478.596 4.253 0 1 JIAF O=c1c2sc(-c3ccccc3)cc2ncn1-c1ccc2nc(CN3CCOCC3)ccc2c1 38149703 HOLXWCGCHGCJEF-UHFFFAOYSA-N 454.555 4.495 0 1 JIAF COC(=O)c1coc(CN2CCN(C(=O)C[C@H](c3ccc(Cl)cc3)c3cccc(F)c3)CC2)n1 66262430 RMFZBDNZXAPFSZ-OAQYLSRUSA-N 485.943 4.120 0 1 JIAF CCCc1nc2c(NCCc3cccc(F)c3)ncnc2n1CCCCOC(=O)C(F)(F)F 82179712 UJLBYIKDTDEDSJ-UHFFFAOYSA-N 467.467 4.458 0 1 JIAF Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cccc(Br)c2n1CC(=O)O 95558514 BELIZMRCKZLMLI-UHFFFAOYSA-N 452.308 4.069 0 1 JIAF CN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2ccccc2Br)CC1 95562222 BVKANTILECVJES-UHFFFAOYSA-N 482.831 4.042 0 1 JIAF Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Br)ccc2n1CC(=O)O 95562717 ZYPOQHXVFDAYBK-UHFFFAOYSA-N 452.308 4.069 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95688812 YNBGRPLIUXSJPN-ZYLNGJIFSA-N 467.610 4.041 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C 95692391 XLOJZIOISXYGBL-LZCXECNNSA-N 496.652 4.223 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(-c3ccccc3F)cc2C1=O 95708857 RWSLHDGTQNPOLJ-MVYHEMRASA-N 495.570 4.379 0 1 JIAF CC(C)[C@@H](NC(=O)c1ccc(F)c(O)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272194 CYPOGFLXGPFVCU-BWKNWUBXSA-N 476.976 4.085 0 1 JIAF COc1cc(OC)cc(Oc2ncnc3c2cnn3C2CCN(C(=O)OC(C)(C)C)CC2)c1 103271319 XISFKWNFTCAPTB-UHFFFAOYSA-N 455.515 4.208 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NNc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1O 105524158 FUNPVMFAHUSZAK-LBEFLKDASA-N 450.491 4.241 0 1 JIAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3nccn3C(C)C)[nH]c12 222326301 ZLARWLFNEDTFHM-UHFFFAOYSA-N 469.553 4.118 0 1 JIAF COc1cc(OCc2csc(N3CCN(C)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 223033157 LIUUZWGFMXUGHV-UHFFFAOYSA-N 490.589 4.247 0 1 JIAF CC(C)(O)[C@@H](O)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255199966 BJFBYBQLDPYWNJ-AGDWXBCRSA-N 492.741 4.420 0 1 JIAF O=C(c1cc(F)ccc1-c1ncccn1)N1C[C@H]2C[C@H](Nc3ccc(C(F)(F)F)cn3)[C@H]1C2 261084934 CKIBODIXGNACEX-FASAQXTFSA-N 457.431 4.412 0 1 JIAF CC1CCN(c2nc(C3CC3)ccc2CNC(=O)[C@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 299857392 CSUNOUBDCDWGDB-QGZVFWFLSA-N 488.629 4.126 0 1 JIAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)C1 299884602 UCKDUWYVOXWWSV-WSTZPKSXSA-N 459.930 4.150 0 1 JIAF CS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956379 IVQDMZJYGPZHPK-UHFFFAOYSA-N 487.990 4.038 0 1 JIAF Cn1cc(I)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)n1 586987181 BGJMBZWFDSTEOL-UHFFFAOYSA-N 453.239 4.157 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc4c(cc3[nH]2)OCCO4)CC1 587091830 PIPZBBUCAYLXQW-UHFFFAOYSA-N 457.449 4.139 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc5c(cc4[nH]3)CCC(=O)N5)cc2)c1C(F)(F)F 587114736 GPGWGNADDBVADV-UHFFFAOYSA-N 469.423 4.496 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2cc3c(cc2[nH]1)OCCCO3)c1cc(F)ccc1F 587140607 OMDZLVAGDMCWAF-UHFFFAOYSA-N 457.458 4.470 0 1 JIAF CC[C@H](c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)n1cc(I)c(C)n1 587186186 UDTWVZQODYVEKO-SSDOTTSWSA-N 470.624 4.086 0 1 JIAF CN(CCc1nc2ccc(S(C)(=O)=O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194131 MFQMTRCTHNVNRH-UHFFFAOYSA-N 475.570 4.390 0 1 JIAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2c(Br)cnc(Br)c2[nH]1 587258688 BBRUXEVBKUZNIP-ZDUSSCGKSA-N 497.191 4.189 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)C[C@@H]1C(=O)OCC)CC2=O 587474955 IOJHVVDNZGYZHN-JIPXPUAJSA-N 481.545 4.271 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587682977 MQGUISLHKFDOLH-ASCAZGACSA-N 470.136 4.089 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587755638 IGFHIMBZLPHLGN-IPQOISQHSA-N 458.331 4.253 0 1 JIAF Cc1cc(C)cc(N2C=C[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(C(=O)O)=N2)c1 587773593 ZSPPAKZYJZXGLM-PEBXRYMYSA-N 458.331 4.409 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)N1 587849072 ZGFWOBZRXIBKLN-FPTDNZKUSA-N 499.413 4.462 0 1 JIAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)O)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962963953 XQHFCEWNIPTKNJ-UUOWRZLLSA-N 482.543 4.064 0 1 JIAF COc1ccc2c(c1OC)[C@@](c1cccs1)(C1CCNCC1)N(C(=O)c1ccccc1N)CC2 963135894 DGOOJRLVLBVLBV-MHZLTWQESA-N 477.630 4.289 0 1 JIAF CCOC(=O)c1[nH]c(C)c([C@@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c1C 963136905 HBURRORQYPJMIM-NDEPHWFRSA-N 491.588 4.370 0 1 JIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963176052 MZEFLYLSLGHOJF-YGRLFVJLSA-N 471.785 4.030 0 1 JIAF O=C(NC1COC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772621999 GXWRRDGJBAVPTI-UHFFFAOYSA-N 491.910 4.108 0 1 JIAF COc1cc(OC)cc(-c2nc3sccn3c2NCCNC(=O)OCc2ccccc2)c1 1857607337 XZPWWQVJASGYFC-UHFFFAOYSA-N 452.536 4.418 0 1 JIAF CC(C)(C(=O)O)N1CCC(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)CC1 1911573860 PHRRFKHEDZEYOF-UHFFFAOYSA-N 469.586 4.039 0 1 JIAF COc1cc([C@@H]2c3cc(OC)c(O)cc3[C@@H]3Oc4c(C(C)=O)ccc(O)c4C[C@H]3[C@@H]2CO)ccc1O 2356656708 XZPJIKDTGKEUQH-FRTDILQRSA-N 492.524 4.070 0 1 JIAF CCOC(=O)C1=CC[C@H](c2cccn2C(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1 34131719 MQBCDIUQCWTBHH-OAQYLSRUSA-N 474.579 4.205 0 3 JIAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCc1ccc(F)cc1 769545 SHQOQYSWTGKWHP-AHWVRZQESA-N 461.537 4.351 0 1 JIAF CC(C)COC(=O)CNC(=O)[C@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 3782344 MQZOZIODQPLFRF-IQANXLHVSA-N 480.649 4.166 0 1 JIAF CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(Cl)cn2)cc1 13487672 UZSSWEJATUDXHM-UHFFFAOYSA-N 467.934 4.203 0 1 JIAF CC(C)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 16042539 OEPFTPUEOHSQKQ-KTIWRFAQSA-N 498.627 4.350 0 1 JIAF biogenic COC1=CC([N+](=O)[O-])=C/C(=C2/SC(Nc3cc(C)ccc3OC)=NN2c2ccccc2)C1=O 17887608 VTNQZMLBVILNKI-XLNRJJMWSA-N 464.503 4.425 0 1 JIAF O=C(c1ccc2ccccc2c1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccccc2)c1=O 25412003 ZMNSEGDOJHDOJR-XXBNENTESA-N 499.592 4.062 0 1 JIAF biogenic O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2Cl)C1 29125901 NKHBGASUOLXOIS-QGZVFWFLSA-N 474.310 4.133 0 1 JIAF CO[C@]1(O)C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 40411821 UHCVHJHATKRASV-FTJBHMTQSA-N 460.461 4.088 0 1 JIAF Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3Cl)CC2)c(C)c1 40895249 GHEQYUDFNJOYCD-UHFFFAOYSA-N 452.979 4.121 0 1 JIAF COc1cc(/C=C2\CCCN([C@H](c3cc(F)c(F)c(F)c3)[C@@H](C)O)C2=O)ccc1-n1cnc(C)n1 43176520 LURNEGWESXYQBH-UOSRBCLWSA-N 486.494 4.130 0 1 JIAF CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)cc4Cl)CC3)[C@@H](C)C2)c(Cl)c1 66097625 KOZSBJWFYXGPEC-INIZCTEOSA-N 494.442 4.062 0 1 JIAF COc1cnc2c(c1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1 72181785 XHDCGEFSIZPOAO-UHFFFAOYSA-N 458.537 4.118 0 1 JIAF CCN(C(=O)/C=C/CN(C)C)c1cc2c(cc1OC)nc(Nc1ccccc1C)c1cncn12 73161578 OJZKUAGKHXFNTK-FMIVXFBMSA-N 458.566 4.414 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccc(Cl)cc2c1 73197810 REANILKGGCLKMT-UHFFFAOYSA-N 493.460 4.422 0 1 JIAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2)O3)cc1 95709172 HDHDQWSYNKLKMR-LZCXECNNSA-N 487.600 4.049 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873549 NXSUKCIPBKNRFE-ZONZVBGPSA-N 480.605 4.106 0 1 JIAF CCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCC(=O)O)n1C 96285607 ROASENATTDVKBE-HSZRJFAPSA-N 472.626 4.430 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)cc1 100417919 OQKLVAKESMOGRL-UHFFFAOYSA-N 491.504 4.154 0 1 JIAF COc1ccc2c(c1)CC[C@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@@H]21 100818422 OWUJEAOEMARIBH-PMWPQBSLSA-N 481.662 4.270 0 1 JIAF CCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(F)cc4)c3)c2c1 114343428 VPHVDXANMJOXMQ-UHFFFAOYSA-N 459.481 4.131 0 1 JIAF C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@@H]5[C@@]6(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@]54C)(OC2=O)[C@H]13 149625679 PUONAUMPSYDKKY-CPSTZYSZSA-N 486.693 4.483 0 1 JIAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695256 ASVYEFAALCBOET-YADHBBJMSA-N 476.529 4.255 0 1 JIAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCCOc3cccc(Cl)c3)ccc1-2 219836259 VXTHTCNCTWESOA-NRFANRHFSA-N 468.937 4.135 0 1 JIAF CC(=O)N1CCC[C@@H](CNc2cccc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)n2)C1 261109203 HTJYHEWVSQAGNH-FHWLQOOXSA-N 457.022 4.149 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 299882727 QFHTZAMNBSAMAX-GPXNEJASSA-N 453.970 4.292 0 1 JIAF COc1cc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2cc1OC 586954197 CFFFOPZXBCWYJV-UHFFFAOYSA-N 451.548 4.302 0 1 JIAF CC(C)Cn1c(SCc2nc3c(O)nc(O)nc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965317 NHGVFUZHSYWEFJ-UHFFFAOYSA-N 466.354 4.278 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)nc2c1 587132164 LPZFLHLFPLFJFS-NSHDSACASA-N 474.302 4.472 0 1 JIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(I)c1O 587571906 SEWNXRRPNJJBLO-IIBYNOLFSA-N 490.249 4.414 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)c(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594369 HBWJAFFNTBPEHF-HOFKKMOUSA-N 460.482 4.388 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(S(=O)(=O)N2CCCCC2)c1 587606600 IJAOGIDBRFHWGH-WIOPSUGQSA-N 465.527 4.270 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2C 587684332 PIBAUFJONPEBTD-DGIBIBHMSA-N 468.164 4.413 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C(=O)O)Oc3ccc(Br)cc32)N1 587687526 UXRTUFXSDMBYNF-YPUWOAEVSA-N 485.147 4.364 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC)N[C@@H](C)Cc1cc(Br)c(F)cc13 587776281 WMEMQNJWDRTFLW-GHENKOAMSA-N 497.405 4.138 0 1 JIAF COC(=O)c1sccc1-n1cc([C@]2(c3ccc(F)cc3)NCCc3ccc(F)c(C)c32)nn1 962142983 HMCOIYBPCOQPLD-DEOSSOPVSA-N 466.513 4.140 0 1 JIAF NCCc1ccc([C@]2(c3cccs3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)s1 962676869 XWMQPNHARGUVNC-LOSJGSFVSA-N 463.628 4.250 0 1 JIAF O=C(O)c1ccc2c(c1)C(=O)[C@H](c1ccccc1)[C@@]21N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966443 MJRHJYYTSILGDC-MHPIHPPYSA-N 483.854 4.139 0 1 JIAF COc1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1CN1CCCC1 962979558 SUDDIKQLLJMZCO-JPYJTQIMSA-N 450.913 4.085 0 1 JIAF CCCN1[C@H](c2c(N3CCC4(CC3)OCCO4)nc3c(C)cccn3c2=O)c2ccccc2C[C@H]1C 963227427 JKGATVCIRMFIAC-BWKNWUBXSA-N 488.632 4.092 0 1 JIAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1C1(c2ccccc2)CCCC1 963685335 HHXBMFOOGZQDDF-GMQQYTKMSA-N 484.596 4.353 0 1 JIAF COC[C@]1(CC(=O)OC(C)(C)C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963917444 VRNUVKIRQIFDEM-IQGLISFBSA-N 463.571 4.205 0 1 JIAF COc1ccc(C2=C(Nc3cc(C)on3)c3ccccc3[C@]23c2c(cnn2C)CCN3C)cc1 963953603 BKCKSWRJSNKSIK-HHHXNRCGSA-N 453.546 4.451 0 1 JIAF COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccno5)C4)C[C@@H]3C(=O)O)c2c1 1772613266 OUXHDPHMPDVMLS-AUVZLTIHSA-N 483.540 4.153 0 1 JIAF CC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1 1772644635 XEZXTGPKDIDEDJ-UHFFFAOYSA-N 468.517 4.375 0 1 JIAF C[C@H](O)[C@H]1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1 1857544008 UHYKZYJARCEKRQ-ZFWWWQNUSA-N 472.941 4.042 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3cccnc3Cl)C(=O)[C@H]21 1857584975 WARCPVIUSSVEBC-KUDFPVQQSA-N 461.842 4.044 0 1 JIAF COc1cccc(C2=NN[C@@H]3C(=O)N(CCc4c[nH]c5ccccc45)[C@@H](c4cccc(F)c4)[C@H]23)c1 1857613869 IWTAWIHCKXTYMC-STXQHDJLSA-N 468.532 4.434 0 1 JIAF C[C@](O)(c1ccc(S(=O)(=O)[C@@H]2SC(N3CCCCC3)=N[C@H]2C(F)(F)F)cc1)C(F)(F)F 1857650258 AADZRZOWFKIFTL-YCPHGPKFSA-N 490.491 4.076 0 1 JIAF O=C(N[C@H](CO)Cc1ccccc1)/C(NC(=O)c1ccccc1F)=C(/Br)c1ccccc1 1857749951 SIGUTTDLQGVRRK-ZABCRHKISA-N 497.364 4.039 0 1 JIAF CC(=O)N1CCC[C@@H]2[C@H](C[C@@H]3CC[C@]4(O)[C@H]5C[C@@H]6[C@H](C[C@@H](C)C[C@@H]6C[C@@H]4N3)N(C)C5)C[C@@H](C)C[C@H]21 2356597023 RUKJFUNEPHWKAK-SFMFASTRSA-N 485.757 4.288 0 1 JIAF C[C@H]([C@H](O)[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356653506 LHDJQZOTZGFAIP-IASURJNASA-N 492.741 4.442 0 1 JIAF CCOC(=O)CN1C(=O)[C@H](Sc2nnc(-c3ccccc3OC)s2)CCc2ccccc21 684935 WZLIFYMLIGEWSW-LJQANCHMSA-N 469.588 4.217 0 3 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H](CO)[C@@H](C)CC)c1 4153876 OMPNOFFFKQMNEO-RODSHMCKSA-N 454.567 4.099 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2)c1 4206017 WUDKJYKCYDQSIN-VWNXMTODSA-N 455.986 4.433 0 1 JIAF CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCN(C(C)(C)C)CC1)c1cc(Cl)ccc1-2 13796102 FVGHCTYXEODIFY-UHFFFAOYSA-N 474.005 4.337 0 1 JIAF O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)cc1Cl)c1ccc(-n2ccccc2=O)cc1 28822864 NCDJEVSCJBJOAF-LEWJYISDSA-N 470.356 4.225 0 1 JIAF NCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1 29393090 AHAWVKZRZJNCMC-RBUKOAKNSA-N 487.444 4.015 0 1 JIAF O=C(N[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1)c1ccc(F)cc1 29569584 ALIDGGPSZBTFKS-HSZRJFAPSA-N 457.569 4.036 0 1 JIAF CCC(=O)O[C@@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 36385195 CBGUOGMQLZIXBE-BDYYGGKKSA-N 466.977 4.103 0 1 JIAF Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@H](O)CNCC(=O)O 36479216 LCBPQCJTNRKZFB-DRMXPCRNSA-N 485.646 4.198 0 1 JIAF O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NC1CC1)CCCC2 64539690 SIIGIZFULAFMNY-UHFFFAOYSA-N 466.529 4.252 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 68204267 RLCMCSRITHGBDP-UHFFFAOYSA-N 491.900 4.426 0 1 JIAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NCCc3ccccc3F)ncnc21 82180575 FLXZIJNEXRHKNR-UHFFFAOYSA-N 458.541 4.300 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(OCC)cc1 82197746 OXTAXFCWDXUVJU-FSXNOATHSA-N 478.633 4.329 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@H](OC)CN(C)C2=O 95688253 GXVYAWRPGJOMAV-OSWQYVSFSA-N 485.600 4.180 0 1 JIAF O=C(NCc1ccccc1Cl)c1ccc(CNc2c(NC3CCCCC3)c(=O)c2=O)cc1 100089822 RRCFHUPHLHHUOF-UHFFFAOYSA-N 451.954 4.223 0 1 JIAF CC(C)CCN(CCC(C)C)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 103301321 BCOUENSRPHRPPB-UHFFFAOYSA-N 487.666 4.366 0 1 JIAF NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCO[C@H](CO)C3)cc12 113202475 KNYDHOABINLQQR-INIZCTEOSA-N 498.366 4.227 0 1 JIAF O[C@H]1CCN(Cc2csc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)n2)C1 117685931 NLFOYPRDIYQCLG-HNNXBMFYSA-N 453.547 4.000 0 1 JIAF COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1 169329322 GIBLOLMSHZAKDQ-FQEVSTJZSA-N 472.593 4.082 0 1 JIAF COCc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696105 CWLPUGYCZCEVRS-GOTSBHOMSA-N 464.587 4.215 0 1 JIAF C[C@@H]1C(=O)NC[C@H]1C(=O)Nc1cc(-c2cccc(CO[C@H](C)C(F)(F)F)c2)n(-c2ccccc2)n1 169707446 OEJJYQSFUFSDIF-RZQQEMMASA-N 486.494 4.327 0 1 JIAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2N2CC(C)C2)n[nH]1 220781459 IVBVLPJDCPUZEY-UHFFFAOYSA-N 454.578 4.436 0 1 JIAF CC(=O)OC/C=C(\COC(C)=O)[C@@H](C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=O)CCC[C@H]12)OC(C)=O 238731183 HBDKVTLVFAWUGN-CKVVILBASA-N 450.572 4.173 0 1 JIAF NC(=O)[C@H](N[C@H]1CC[C@H](c2ccccc2)C1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 254120891 UEOZYVWQNNCYMF-GMZFRKNBSA-N 485.550 4.136 0 1 JIAF CN1CCCN(c2ccc(C(=O)Nc3ccccc3C(=O)Nc3nc4ccccc4[nH]3)cc2)CC1 299822241 NMEVJRLSJGIUNT-UHFFFAOYSA-N 468.561 4.209 0 1 JIAF Cc1ccc(-n2cnnc2SCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1Cl 586968059 KPNVPKNZDYOMRG-UHFFFAOYSA-N 478.969 4.457 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](O)c5ccccc5Cl)[nH]c4c3)cc2)CC1 587059547 SBGXHFVPLUKGQE-RUZDIDTESA-N 490.007 4.298 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2c1 587076201 LHDWTIAQUXCZGM-UHFFFAOYSA-N 459.959 4.082 0 1 JIAF Cc1nc2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2cc1Br 587169392 CKVXBSOJULOPIZ-GOSISDBHSA-N 475.343 4.236 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587229900 DHNFYXJZKOZOJU-RYUDHWBXSA-N 464.282 4.260 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587229902 DHNFYXJZKOZOJU-VXGBXAGGSA-N 464.282 4.260 0 1 JIAF CC(C)(C)OC(=O)N[C@H](C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)O 587334226 HRNKVVUKDMCYDM-VUMVONDWSA-N 459.470 4.017 0 1 JIAF COC(=O)C[C@]1(Cc2cc(F)c(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553904 BUJQZBLGABMNBV-QPPBQGQZSA-N 458.388 4.316 0 1 JIAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576966 QJIXXXBERXEIQW-WNCULLNHSA-N 450.450 4.006 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)c1ccc(Br)cc12 587612899 LJMMTBZCPLCLDW-KNQAVFIVSA-N 487.327 4.189 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1ccc(Cl)cc12 587699065 PEOJAVBGVRRLBW-FVINQWEUSA-N 451.723 4.438 0 1 JIAF CCOC(=O)C[C@@]1(C2CN(C(=O)OC(C)(C)C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587763143 XBSZRISQBURDBK-XMHCIUCPSA-N 485.394 4.138 0 1 JIAF Cc1cccnc1[C@]1(c2cccc(F)c2F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970386 GTTJHRLOMRKDNQ-KSFYIVLOSA-N 450.819 4.491 0 1 JIAF Cc1cc(C)c([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)[nH]1 963065997 KRKSFBNDVWQOGJ-DYLHXGEVSA-N 467.566 4.374 0 1 JIAF Cc1cccc([C@]2(CC3OCCO3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1C 963152111 UEBUIFCJOUJOKV-HOYKHHGWSA-N 474.579 4.013 0 1 JIAF O=C1c2ccccc2[C@@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2cccc(Br)c21 963222500 GNFHTQYWQDTLLE-BKMJKUGQSA-N 485.337 4.433 0 1 JIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnn(-c3ccc(F)cc3)n2)N1C(=O)c1ccccc1 963451561 WALSXBGFHHNIJE-UKILVPOCSA-N 481.487 4.129 0 1 JIAF CNC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CCC[C@@H](O)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772577192 YXNGTDRFLLPBOY-ZWDAVXSWSA-N 498.002 4.227 0 1 JIAF COc1cc(Cn2cc(COc3cccc(/C=C4\C(=O)Nc5ccccc54)c3)nn2)cc(OC)c1 1772585281 RILGARRVJXAZEZ-MXAYSNPKSA-N 468.513 4.415 0 1 JIAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN1CCCCC1 1772626196 CHSLTQQPJISLFJ-UHFFFAOYSA-N 459.660 4.222 0 1 JIAF O[C@H](COc1cccc(-c2ccc3ncn([C@H]4CCNC4)c3c2)c1)CN1CCc2ccccc2C1 1772645826 PFJXPWUIIXLIKQ-UIOOFZCWSA-N 468.601 4.036 0 1 JIAF CCC(=O)Nc1nc(CC)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)[nH]1 1857565397 RUQMTZKGWWZPDN-UHFFFAOYSA-N 452.536 4.188 0 1 JIAF FC(F)(F)Oc1ccc(N=c2[nH]c3nonc3[nH]c2=Nc2ccc(OC(F)(F)F)cc2)cc1 1857571598 ULDXNMJBXCTGDZ-UHFFFAOYSA-N 472.305 4.141 0 1 JIAF COc1ccc([C@@H]2Oc3c(I)c(OC)cc(OC)c3C[C@@H]2OC)cc1OC 2356283834 CNGZYBVXYGCWJB-HKUYNNGSSA-N 486.302 4.017 0 1 JIAF CC1=CC[C@@H]2[C@]3(C)[C@H](O)CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2 2356395689 TXWMHOWQHXLYRF-IFTCLZALSA-N 456.579 4.406 0 1 JIAF CC(=O)OC[C@]12[C@H](OC(C)=O)CC[C@@H](C)[C@@]13C[C@@H](C[C@H]2OC(=O)c1ccccc1)C(C)(C)O3 2356572338 XSWSSYWEAQFCIP-WTUMPIKHSA-N 458.551 4.081 0 1 JIAF COCCN1Cc2cc(C(=O)OC)c3c(c2C1=O)c1cc(F)ccc1n3C(=O)c1ccccc1 199732098 QJIIKPRCPOBMJQ-UHFFFAOYSA-N 460.461 4.011 0 3 JIAF Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 592303 OCWLXZANZZFWCX-RUZDIDTESA-N 483.572 4.337 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 770756 AIKPPYWIEYENOQ-XZYOPWHXSA-N 460.933 4.389 0 1 JIAF COc1ccc(CCN[C@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1OC 771349 RGJZXULGOLVCHI-UNMCSNQZSA-N 468.594 4.047 0 1 JIAF COc1cc([C@@H]2COc3cc(OC)c4c(c3[C@@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O 13378535 BYZNKHLUOZIKLF-AVRWGWEMSA-N 450.487 4.099 0 1 JIAF biogenic,in-vitro CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1c(S)cccc1Cl)CC(C)C 13888810 VQNSIQSDFNYRMN-UTKZUKDTSA-N 463.043 4.316 0 1 JIAF CC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27197240 ODNKIHMUIGPTII-UYWLWUBISA-N 486.552 4.040 0 1 JIAF Cc1cc(C2=NC(C)(C)CN2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 28703709 IQSICYGTAPFFKF-FQEVSTJZSA-N 490.995 4.154 0 1 JIAF C[C@H](CCCN1CCOCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28978183 GLGMXPHOJFVYGX-QGZVFWFLSA-N 487.449 4.182 0 1 JIAF CC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1 29069940 MVGAXXKEFDOLGL-RBBKRZOGSA-N 470.639 4.257 0 1 JIAF COc1cc(-c2oc3c([C@@H](C)c4cc(OC)c(O)c(OC)c4)c(O)cc(O)c3c(=O)c2O)ccc1O 35922753 DJVHGMLIVSMUHN-NSHDSACASA-N 496.468 4.166 0 1 JIAF biogenic O=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1 40425048 BXHXLZHBDIEPER-UHFFFAOYSA-N 468.888 4.113 0 1 JIAF CNC(=O)c1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2ccc(CN)c(C(F)(F)F)c2)CC3)ccn1 66128436 DTTIYMKMNDLWNE-INIZCTEOSA-N 498.505 4.455 0 1 JIAF CN(C[C@H](O)C1CCCCC1)N1C(=O)N(Cc2ccccc2)C(=O)[C@H]1CCCCCCC(=O)O 66252237 VUPBKWGXIHBAAR-PKTZIBPZSA-N 473.614 4.033 0 1 JIAF CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(N)=O)N(C(=O)[C@@H](N)Cc3ccccc3)[C@H]1Nc1ccccc12 72173319 NIUDOPHQIIKBBS-QRVUUVNESA-N 486.660 4.415 0 1 JIAF CCCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(-c3ccccc3)cc2)n1 82154030 XSADDVZWYIDWEW-UHFFFAOYSA-N 457.578 4.327 0 1 JIAF COc1ccc(-c2nc3c(NCC4CC4)ncnc3n2CCCCOC(=O)C(F)(F)F)cc1 82180219 VEQAOUKVFBPWDM-UHFFFAOYSA-N 463.460 4.210 0 1 JIAF Cn1cc(-c2ccc(CN3C(=O)[C@@]4(CCN(C(=O)C5CCC5)C4)c4ccccc43)c(F)c2)cn1 95588224 XREFALVDTTWKHY-HHHXNRCGSA-N 458.537 4.043 0 1 JIAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO 95797987 QRIFYYIOWYYXRO-OZOXKJRCSA-N 482.412 4.363 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(Cc2ccc(F)cc2)CC1 95868436 VRQTYVVCVISUAM-XMMPIXPASA-N 494.611 4.316 0 1 JIAF Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@@H]34)cc2)c1 95874574 XQRLPPPQDJOZNQ-GNKBHMEESA-N 482.671 4.337 0 1 JIAF CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO 95899050 FEKMHVLVYAIVTJ-SEPYTNNBSA-N 467.532 4.102 0 1 JIAF COc1ccc(/C=c2\oc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 103186582 SCSXOSKGFZEFDZ-QKSFETHESA-N 499.954 4.067 0 1 JIAF O=C(CN1CCCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1)c1ccccc1 205008443 WZKCJUPTNXTGPZ-JOCHJYFZSA-N 453.546 4.092 0 1 JIAF Cc1cc(NS(=O)(=O)c2cc(F)c(OC[C@@H]3CNCC[C@H]3c3ccc(Cl)cc3)cc2F)no1 220594880 HMUCIANDUAOOLC-RDJZCZTQSA-N 497.951 4.488 0 1 JIAF CC(C)[C@@H]1C[C@@H](O)[C@@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]1C[C@@H]3O 255286579 ZAGSMKWHSPITNU-VNNHOGSJSA-N 488.709 4.118 0 1 JIAF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]23C)C1 257421773 FYYIHVSEGVWNCF-GQCHTYRPSA-N 458.639 4.158 0 1 JIAF endogenous,in-man Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(OC2CCC2)CC1 261104133 HCXXOBAFLUHXEL-UHFFFAOYSA-N 464.566 4.124 0 1 JIAF COc1cc(OC)c2c(-c3ccccc3)c(C(=O)C(=O)N3CCN(c4ccccn4)CC3)oc2c1 299856800 CDXRDOOGBLEXBN-UHFFFAOYSA-N 471.513 4.044 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 299877278 GZLNHHRFLHMNJK-OGOFLYPWSA-N 486.653 4.291 0 1 JIAF CCOCc1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)o1 586903104 LOXCQTXZVSWBTL-UHFFFAOYSA-N 484.495 4.331 0 1 JIAF COC(=O)c1ccc2nc(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2c1 586916315 XTFNISIGMULXTQ-ACAGNQJTSA-N 450.491 4.164 0 1 JIAF O=S(=O)(NCc1nc2ccc(OCc3ccccc3)cc2[nH]1)c1ccc(Br)s1 586942974 SSQIYCPCZCRTPL-UHFFFAOYSA-N 478.393 4.444 0 1 JIAF O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(-c2nc3c(O)nncc3[nH]2)cc1 586949310 SSIYJTMZZDMBBY-UHFFFAOYSA-N 459.487 4.319 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(C)nc(C)cc3[nH]2)cc1 586949326 RRCQWIXPYGWNOH-UHFFFAOYSA-N 482.562 4.458 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1 587048903 CHPLSIWYIKOACR-MDZDMXLPSA-N 460.943 4.010 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2c1 587141517 RODGRGLTFDENJW-IBGZPJMESA-N 488.006 4.215 0 1 JIAF CC[C@H](c1nc2cc(Br)c(C)nc2[nH]1)n1cc(I)c(C)n1 587185862 PIYNZTCOGBTOLO-GFCCVEGCSA-N 460.117 4.138 0 1 JIAF C/C=C\C/C=C\CC[C@]1([C@@H]2O[C@@H]2C(N)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341560 ZCFFACYXVUIXIH-CGMHDKSQSA-N 451.494 4.184 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(c1cc(Br)cc(Br)c1N)[C@@H](C2)C3=O 587411091 BMZUFLPPCASFMN-KPZWWZAWSA-N 453.130 4.465 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccncc1)(c1scc(Br)c1C(=O)O)O2 587412196 XZSLBZZLWTVSMB-FQEVSTJZSA-N 459.321 4.403 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CCOCc5ccccc5)[nH]c4c3)cc2)CC1 587566581 UKIKZMNNLLARFA-UHFFFAOYSA-N 497.643 4.364 0 1 JIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCCC1 587597662 VXQBBALDYVSANZ-SHQCIBLASA-N 475.497 4.105 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(I)ccnc2N(C)C)N1 587738309 MSDZQHGZKDHREM-FVMDXXJSSA-N 490.158 4.277 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587764972 AWCVJEXMLUSQIG-LIEFOEBCSA-N 485.394 4.138 0 1 JIAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OCc1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12 587799155 ANVIUHSMPGLXJJ-XLHDGESOSA-N 490.369 4.260 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(O)cc1C(=O)c1ccc(O)cc12 587835817 YKHBNPDZVSGLET-BGJPBQGDSA-N 454.295 4.370 0 1 JIAF COc1cc2c(cc1OC)[C@@](c1ccccc1)(c1[nH]cnc1C(=O)Nc1ccccn1)N(C)[C@@H](C)C2 962618934 CPJDAKUGGJLMAU-JMQGSBJISA-N 483.572 4.243 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2c(Br)cncc2Br)N1 962957847 CRZGALOWBNMBSX-HZMBPMFUSA-N 482.506 4.227 0 1 JIAF COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(Cl)cc1OCC(=O)O 963190577 WQEXMSIJPMVPRX-XIKOKIGWSA-N 494.249 4.173 0 1 JIAF CC(C)(C)OC(=O)NC[C@H](Cc1ccccc1)[C@@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963230083 LIGWDZCDMWIFEP-NWVWQQAFSA-N 461.562 4.258 0 1 JIAF CCC(=O)[C@@H](C(=O)OC)[C@@]1(CC)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963855065 QQUQSYFPQALNCC-FTGWLVSGSA-N 461.555 4.005 0 1 JIAF Cc1ccc(OCc2cn(-c3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)nn2)cc1 1772575502 YATUAQZTHPOULE-UHFFFAOYSA-N 450.520 4.319 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 1857534479 FFGDTBMYCNEKMA-LGVFNWMJSA-N 454.463 4.034 0 1 JIAF COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@@H](O)CN4CCCCC4)c(C)c3)oc2c1 1857592727 CSTRBRUZBLYKBT-FQEVSTJZSA-N 467.562 4.320 0 1 JIAF Cn1nccc1Nc1nnc(N2CC[C@H](NC(=O)c3ccc(F)cc3C(F)(F)F)C2)c2ccccc12 1857637951 DIRWKKAFZUYZEM-HNNXBMFYSA-N 499.472 4.274 0 1 JIAF O=C(OCc1cn([C@H]2C[C@H](c3ccccc3)N(Cc3cccs3)C[C@@H]2O)nn1)c1ccccc1 61923869 DAJMYAVSAIBENM-DSITVLBTSA-N 474.586 4.246 0 3 JIAF CC(C)(C)OC(=O)N1CC[C@@H]1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2540518 PFIQZILIYIKTOR-ZHRRBRCNSA-N 466.534 4.378 0 1 JIAF biogenic COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)cc2OC)c1 4295994 VOAHVAMXAWSNRB-AHKZPQOWSA-N 490.556 4.172 0 1 JIAF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 22930346 FLEXENSQDQMATB-SANMLTNESA-N 458.602 4.060 0 1 JIAF COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O)ccc1OCCCOc1cc(C)nc2ccccc12 28706733 UCDDGCCUCLILBS-XMMPIXPASA-N 477.517 4.112 0 1 JIAF Nc1c(F)c(N2CCc3sc(Br)cc3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 28821943 KFSWAYNHNSLGIO-UHFFFAOYSA-N 496.333 4.282 0 1 JIAF O=S(=O)(c1c(-c2nc3ccc(F)cc3[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1 29039030 NXFXSSTVFWYYLA-UHFFFAOYSA-N 463.332 4.397 0 1 JIAF CCOC(=O)/C=C1\[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40487362 QBHFRMUIKMAWPD-SSEAPTPPSA-N 481.556 4.151 0 1 JIAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1 40860859 GGEZPMGQYPDHAV-PPIKOIBXSA-N 463.640 4.486 0 1 JIAF CN(C)CCCOc1cccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 40934243 XNWHIBBXUYCAME-IBGZPJMESA-N 450.410 4.328 0 1 JIAF O=C(O)[C@@H](c1ccccc1)N1CCO[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1 42893669 DCPIUFZZSDRFTC-NFBKMPQASA-N 479.404 4.363 0 1 JIAF CCN1CC[C@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12 43203350 XCRRUUOQYAEVSX-WCCCRJGXSA-N 459.525 4.334 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3ccnc3)c2)CCCCC1 58523369 AGZWJSVSGAGFQV-IZZNHLLZSA-N 482.575 4.008 0 1 JIAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCC[C@@H]3CCCCN3C)cc2c1=O 58583617 SLWSCROOPGAFDQ-NRFANRHFSA-N 485.028 4.199 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]3O[C@@H]1[C@H](O)[C@]32CO 70454588 LNFFTNDQZFXWHS-YHDWHMLQSA-N 488.709 4.072 0 1 JIAF biogenic,in-vitro COc1cc(Br)cc([C@H]2C3=C(COC3=O)Nc3c2ccc2ccc(O)cc32)c1O 71295122 FCNARVAQCVOQMZ-SFHVURJKSA-N 454.276 4.390 0 1 JIAF Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCC3)cc(N3CCOCC3)c2)n1 71388866 AVAKJOKXFVECHP-UHFFFAOYSA-N 474.609 4.226 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCC3CCCCC3)cs2)c1 82085165 FARRSFCVRUULLM-NRFANRHFSA-N 457.596 4.128 0 1 JIAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCC3CCCCC3)c2cc1OC 82125175 NMPRXDLOVXGXRA-UHFFFAOYSA-N 462.598 4.361 0 1 JIAF Cc1cn([C@H]2CCCN([C@@H](C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O 95578056 TWYJYZNEFGIPER-LPHOPBHVSA-N 483.952 4.387 0 1 JIAF C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1 96937392 ARSLABFLEJRETK-UHFFFAOYSA-N 483.576 4.253 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@@](c4cccc(F)c4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 101154108 AOTOOIFRWJPXJS-LUKUFRGTSA-N 487.593 4.339 0 1 JIAF CN1CCN(CCCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cccc3ccccc23)CC1 104250901 JSEHCGBNJZKSKM-AHKZPQOWSA-N 491.035 4.339 0 1 JIAF Cc1nn(Cc2ccc(CS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O 113990925 BURUTXLEWXPDKT-UHFFFAOYSA-N 467.374 4.456 0 1 JIAF Cn1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c2ccccc21 114345995 ZZVOLAFULNRREH-UHFFFAOYSA-N 450.502 4.085 0 1 JIAF O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CC1 114984447 JIUABEOFJIHJDM-QHCPKHFHSA-N 461.027 4.109 0 1 JIAF CC1=C(C(=O)N(C)C)[C@H](c2ccccc2Br)N=C(Nc2nc3ccccc3o2)N1 139369308 AEEOBEGYCQWSRN-SFHVURJKSA-N 454.328 4.065 0 1 JIAF CC(=O)c1cn(CC(=O)N2[C@H](CNC(=O)Oc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc12 143907485 XTNITYHCBCTOTA-CKJXQJPGSA-N 483.927 4.414 0 1 JIAF Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@H](Cn6ccnc6)C5)cc34)ccc2n1 200850939 YAWQPIVMATULFK-LAUBAEHRSA-N 453.550 4.302 0 1 JIAF O=C(N[C@H]1CN(Cc2ccccc2F)CC(F)(F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205008282 MBJUQBLACPYXNF-LJQANCHMSA-N 465.479 4.404 0 1 JIAF OCc1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 205809323 MZRCAECMMJACTB-UHFFFAOYSA-N 452.624 4.179 0 1 JIAF Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCN(C5CCCCC5)C4=O)nc3)ccn2)cn1 218343559 KFDMABXQUQMQTQ-UHFFFAOYSA-N 461.526 4.272 0 1 JIAF CC1(C)OC[C@H]([C@H]2O[P@@](=O)(c3ccccc3)[C@H](Nc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)O1 299839910 ZXWDPALQHPNKFF-KBSTVAECSA-N 459.479 4.099 0 1 JIAF CCOC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2c1 586955287 PGEZAIGCNMZRCM-UHFFFAOYSA-N 455.580 4.431 0 1 JIAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4c(C)ccc5c4c(c3C[C@H]2CN1C(=O)OC)-c1ccccc1C5=O 587097741 QBNHDVYGMNSAIT-DGGJZMOXSA-N 484.552 4.489 0 1 JIAF Ic1ccc(I)c(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 587178943 OPCPCUHEGNFYTJ-UHFFFAOYSA-N 486.054 4.315 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCO3 587218341 IICIQMVXQOXZRP-MRXNPFEDSA-N 453.495 4.381 0 1 JIAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3c(I)cnc(Cl)c3[nH]2)cc1 587243953 CXKDUIRHASVYOS-UHFFFAOYSA-N 493.692 4.355 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCN3CCOCC3)c(OCC)c1)CC2=O 587475109 LZQBCSUTAFQDQW-XMMPIXPASA-N 455.551 4.161 0 1 JIAF Cc1ccc(S(=O)(=O)n2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cc1 587609292 UXJWBVMUHAFFQX-WIOPSUGQSA-N 461.495 4.442 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587840620 LNQZWQSBLDTGIG-WLRWDXFRSA-N 475.811 4.338 0 1 JIAF CCCCc1ccc(-n2c(O)cc([C@H](CC(=O)O)C(=O)OC)c2OC)c(Br)c1 587936620 LTZZNPDUOVAKKR-AWEZNQCLSA-N 454.317 4.028 0 1 JIAF CCCCc1cn([C@@H](CN2CCN(CCO)CC2)c2ccc3sc4ccccc4c3c2)nn1 653866683 CYOBFMQXDBAPLC-DEOSSOPVSA-N 463.651 4.188 0 1 JIAF COC(=O)c1ccc(=O)n(C[C@]2(c3ccc(Cl)cc3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962639152 VAIVQOUYATYAAM-SOKVYYICSA-N 496.991 4.126 0 1 JIAF CCOC(=O)[C@@]1([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)NCCc2cc(-c3ccccc3)ccc21 962661759 AMFSQGQGWBDUEG-QDPGVEIFSA-N 478.589 4.084 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1CC(=O)C(C)(C)C 963071147 WTOAOXLGNNZEOS-OTWHNJEPSA-N 458.555 4.212 0 1 JIAF C[C@]1(Nc2ncc(C(F)(F)F)cc2F)CCC[C@@H]1NC(=O)c1ncccc1-c1ncccn1 1772613670 FYJXMSCDUCSBEE-KKSFZXQISA-N 460.435 4.245 0 1 JIAF CC(C)(C)c1ccc(CN(Cc2cccc(NCCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1 1857551776 DAQUBWWKFWPCET-UHFFFAOYSA-N 482.606 4.052 0 1 JIAF C[C@H](CCC(=O)NC1CCCC1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1857589522 CGFOQJQFMFJERO-OLVWRROUSA-N 475.714 4.423 0 1 JIAF COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1N(C2)C[C@H]3OC(=O)c1cccc2ccccc12 1911584886 UJJQSJGABQDJMQ-WIOXQITCSA-N 485.536 4.213 0 1 JIAF CC(C)[C@@]1(O)C[C@]2(O[C@@H]3C[C@H]4[C@@H]5C(=O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)O[C@]1(C)O 2356600063 XQZFXRHLMVBGSW-RHHOUWAVSA-N 490.681 4.042 0 1 JIAF Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1C 3321833 BSWGGLPMVMCBNL-UHFFFAOYSA-N 451.544 4.130 0 3 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 786039 PDYHZRITJPIMBG-GPUOULLFSA-N 487.625 4.407 0 1 JIAF CC(=O)O[C@H]1O[C@H]2[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC2(OCc1ccccc1)OCc1ccccc1 17210221 KESHEDNZAORXJW-ZJZGAYNASA-N 483.561 4.318 0 1 JIAF CCN(CC)CCCn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 27327872 XQEJIKHIAPCVJP-UHFFFAOYSA-N 458.393 4.424 0 1 JIAF OCCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1 38803611 FLMQDENMYUWACS-UHFFFAOYSA-N 490.223 4.296 0 1 JIAF O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(c2nsc3ccccc23)CC1 45323314 LNLJWGZIHGPINH-UHFFFAOYSA-N 459.453 4.328 0 1 JIAF CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1 71294340 GZJJDWANDMGTPQ-UHFFFAOYSA-N 451.514 4.035 0 1 JIAF CN(C(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cnc[nH]1)c1ccc(Oc2ccccc2)cc1 84634503 VNRBRCCWBNWCNX-SANMLTNESA-N 484.556 4.109 0 1 JIAF O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)c(F)c1 95576151 AJRQMVCEFKRUBB-LJQANCHMSA-N 458.530 4.063 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95873368 PAYVNEJBARTKTP-PFBJBMPXSA-N 498.595 4.245 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)c1ccc3c(c1)OCO3)[C@H](CO)N2 95878651 SUWKGMTXPINBOT-NHZRIVAWSA-N 458.514 4.081 0 1 JIAF COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(-c3ccccc3)c2n1 103248464 NFLDWKYDSOOEFG-UHFFFAOYSA-N 489.601 4.131 0 1 JIAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@H](N[C@H](C(=O)OC)C(C)C)C(=O)NCc1ccccc1 113880831 KULGEZUFTWGFCC-VXKWHMMOSA-N 499.995 4.143 0 1 JIAF Cc1onc(-c2ccccc2)c1CN1CCC[C@@H](NC(=O)N2CCc3[nH]nc(-c4ccncc4)c3C2)C1 145887130 WDSSEDSIAVGFIO-JOCHJYFZSA-N 497.603 4.167 0 1 JIAF COc1ccccc1S(=O)(=O)Nc1cnccc1C(=O)Nc1nc(-c2ccccc2)cs1 169304934 SKOJYBFIOFXLAN-UHFFFAOYSA-N 466.544 4.267 0 1 JIAF COc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696094 CSPPXPIENWGPNS-FGZHOGPDSA-N 450.560 4.077 0 1 JIAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3Cc3c(O)n(CCc4ccccn4)c(=O)n32)cc1 169728873 AWDBEEJOYCNEGW-SANMLTNESA-N 466.541 4.415 0 1 JIAF Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@H]5CCC[C@H](Cn6ccnc6)C5)cc34)ccc2n1 200850964 YAWQPIVMATULFK-UWJYYQICSA-N 453.550 4.302 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)CN3CCCC3)no2)cc1C#N 202707899 XKRPYYFQBRCVBF-HSZRJFAPSA-N 471.561 4.262 0 1 JIAF C[C@]1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12 204889756 GPRCRPLFNXQBLW-XMMPIXPASA-N 470.978 4.202 0 1 JIAF CCc1nc2ccc(C(=O)NCCO)cn2c1N(C)c1nc(-c2ccc(Cl)cc2)cs1 217853955 AJXBYLMJPOAPRK-UHFFFAOYSA-N 455.971 4.164 0 1 JIAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H]1c2ccc(Cl)cc2C[C@@H]1C(=O)O 225166363 FKAIMTZSOKTZRW-BKMJKUGQSA-N 499.007 4.386 0 1 JIAF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F 253669662 TXSGIOUUDTVDCZ-VPKVUBIPSA-N 452.517 4.275 0 1 JIAF Cc1ccc(Sc2ccccc2[C@@]23O[C@@](C)([C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]42)N(C)C3=O)cc1 299814924 YTMYXIYWLLLPAD-FDOTVTPFSA-N 484.577 4.366 0 1 JIAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc4nc(C)ccc4c3[nH]2)cc1 586933666 VTMRPQQAVNTEPA-UHFFFAOYSA-N 499.552 4.164 0 1 JIAF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1 587120438 IXKLJFHBYLKBEJ-UHFFFAOYSA-N 486.479 4.209 0 1 JIAF COc1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 587179569 ZUXLRTZEYQGENO-UHFFFAOYSA-N 476.055 4.448 0 1 JIAF COC(=O)[C@@H]1C(=O)C[C@@H](C(=O)OC)c2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21 587363028 OSPZPLCDPZWJHS-OXQOHEQNSA-N 459.454 4.143 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccncc1)(c1scc(Br)c1C(=O)O)[C@@H](C2)C3=O 587452707 ONMFVLWZBSVXSC-YEJXKQKISA-N 472.316 4.304 0 1 JIAF C=CN1CCCC[C@H]([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587599085 ZFZZMUKPMNMWJZ-XAJLNHFYSA-N 456.498 4.417 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)c1ccc(Br)cc12 587612893 LJMMTBZCPLCLDW-DENIHFKCSA-N 487.327 4.189 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccccc2C(F)(F)F)N1 587712354 OZKPMYHBSFYZEO-VOJFVSQTSA-N 480.321 4.429 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC)N[C@@H](C)Cc1ccc(F)c(Br)c13 587769287 AGFMYWDHRFBTOW-MLBXFJIFSA-N 497.405 4.138 0 1 JIAF CCCN1C(=O)[C@](O)(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587770354 PYOIYIRDFTVLTI-ILFDSTAHSA-N 461.375 4.372 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCCCC3)nc3ccccn3c2=O)N1 587796092 PEOQFVSUUCBTRL-SZNDQCEHSA-N 471.374 4.210 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Oc3ccccc3)cc2)(C(O)O)N1 587828691 USGVLTANDNYDQP-PSLXWICFSA-N 458.327 4.469 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(N3C[C@@H](C)CS3(=O)=O)c2)N1 587848122 ZRNFJPIGHZLXLH-YPENRWOSSA-N 467.404 4.172 0 1 JIAF COCCCN1CCc2ccc(OC)cc2[C@@]1(c1ccc(C)cc1)c1ccc(CC(=O)O)n1C 961323417 MPRTUPAPUNTZJG-NDEPHWFRSA-N 462.590 4.156 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2ncc(-c3cccnc3)o2)(C2CC2)N1 962929310 TUTXETXOHRNPLS-WNCULLNHSA-N 469.497 4.487 0 1 JIAF CC(=O)Nc1ccc2c(c1)[C@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)O2)NCCc2ccc(O)cc21 963343794 WTAMZNNUHIBDHG-MUUNZHRXSA-N 493.604 4.292 0 1 JIAF COC(=O)C[C@]1(c2ccc(C)cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963419445 TURBLYDAQMITOZ-OUTSHDOLSA-N 482.536 4.435 0 1 JIAF C[C@@]1(c2ccc(Cl)c(Cl)c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963669431 VGGLKBBVMKCSNG-JCYRPKCISA-N 499.394 4.370 0 1 JIAF Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1 1857579884 VJLGYEMMDVPWES-UHFFFAOYSA-N 493.488 4.303 0 1 JIAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cccnc4c3)cc2)C1 1857750545 OVVQFJLPWYRIJW-LJQANCHMSA-N 464.569 4.282 0 1 JIAF CC[C@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)N[C@H](C)COC)cn21 1857768923 SUIRTQWJCARYKC-NQIIRXRSSA-N 476.573 4.375 0 1 JIAF CCn1cc(C(CC)(CC)c2ccc(OC[C@H](O)CO)c(C)c2)cc1C(=O)NCC(C)(C)C 1857773941 NZQLHGWSZUAZJN-JOCHJYFZSA-N 458.643 4.430 0 1 JIAF CC(=O)[C@@H]1CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356560191 UJEMSGXFGQSJQU-NGGOZVQZSA-N 496.644 4.060 0 1 JIAF COc1ccc(OCCN2CCC(C(=O)N[C@@H](c3ccc(Cl)cc3)c3cnccn3)CC2)cc1 61905792 KDYUHXYKELMSQF-VWLOTQADSA-N 480.996 4.135 0 3 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 773141 BKEBUXBLSJCIJF-UMXIMWEHSA-N 481.955 4.487 0 1 JIAF CCN(CC)CCCCn1c(-c2ccccc2)nc2c(N(CCOC)CCOC)nc(C)nc21 8017489 OHBVEAHDIDNZKC-UHFFFAOYSA-N 468.646 4.023 0 1 JIAF COc1cccc(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)c1OC 12032037 UUBJIYFNEBQZNZ-UHFFFAOYSA-N 469.545 4.074 0 1 JIAF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCC(O)(c2ccccc2)CC1 13529017 YQLGIKXRTZJNLK-VWLOTQADSA-N 459.586 4.225 0 1 JIAF CO[C@H]1Oc2c(O)c(Br)cc3c2-c2c1cc(Br)c(O)c2O[C@H]3OC 14825865 IBOLQTVCOMGQKN-IYBDPMFKSA-N 460.074 4.365 0 1 JIAF biogenic CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OC1CCCCC1)C(N)=N2)C1CCCCC1 26257182 KOYGDVZTTWVMNV-UHFFFAOYSA-N 484.641 4.274 0 1 JIAF O=S(=O)(N[C@@H]1[C@H]2CC[C@@H]1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1 28117450 JLUUIRBCSWTDEQ-BOASQRDMSA-N 493.094 4.219 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@H]2CCc3ccc(NC(=O)c4cccc(OC)c4)cc32)cc1 28891407 HPHCVLZTNGZZHO-DEOSSOPVSA-N 450.560 4.476 0 1 JIAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@H](c2ccc(Cl)cc2Cl)O1 28974638 YXTSRTCCQUPCST-IZPCHGGPSA-N 458.242 4.061 0 1 JIAF COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1 35922352 JRFCLGQHXPJZTB-LBPRGKRZSA-N 486.454 4.220 0 1 JIAF O=c1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1CC(F)(F)F 36126655 AIVCREQIHBXHNV-UHFFFAOYSA-N 494.901 4.417 0 1 JIAF CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC2CC2)CC1 38911868 JPYPBPFTTBKSFS-MUUNZHRXSA-N 481.587 4.478 0 1 JIAF CS(=O)(=O)NC[C@H]1CCC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1 40564223 BLLQMEIXCAJQKW-VBKZILBWSA-N 477.982 4.027 0 1 JIAF Cc1c([C@H]2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc2n1CC(=O)O 49035962 AWRPFVAKSARDKW-AREMUKBSSA-N 460.555 4.371 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2OCC)n1 82072933 OEFAPOQMRDQTFE-FQEVSTJZSA-N 459.612 4.136 0 1 JIAF O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82084570 GNCCGUZFHNXXFV-NRFANRHFSA-N 493.585 4.115 0 1 JIAF COc1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CCCN2CCCC2=O)cc1 82178239 VDQZLQHYJASDOY-UHFFFAOYSA-N 456.550 4.127 0 1 JIAF O=C1CCCN1CCCn1c(-c2ccsc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187276 NAVBANBKBXCQBE-UHFFFAOYSA-N 464.570 4.361 0 1 JIAF CC(=O)c1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2C2CCCC2)cc1 82191372 PUUNCQZQCCAGTO-QHCPKHFHSA-N 459.550 4.188 0 1 JIAF c1cc(-c2nc3ccc(C4=NCCN4)cc3s2)c(-c2nc3ccc(C4=NCCN4)cc3s2)cn1 84654000 OSURDVKUHPWWBP-UHFFFAOYSA-N 481.610 4.335 0 1 JIAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCC1)O2 95699369 VNMFELZSRIMZFJ-LZCXECNNSA-N 465.638 4.399 0 1 JIAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95867063 QOZXZLIIDCIPSM-GZGNHOFSSA-N 493.510 4.467 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1 95875049 DURNFEIZIYTKLU-STROYTFGSA-N 494.632 4.415 0 1 JIAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccs5)C[C@@H]34)cc2)c1 95875793 UCYIGQFVGGCNHQ-KYPHJKQUSA-N 498.670 4.037 0 1 JIAF CCN(CC)c1oc2cc(OC)ccc2c(=O)c1Cc1c(OC(C)=O)ccc2ccc(=O)oc12 101463772 GRDASKIXSGDRAC-UHFFFAOYSA-N 463.486 4.270 0 1 JIAF Cc1nn(C2CCOCC2)c2sc(C(=O)Nc3ccc(N4CCC(O)CC4)c(F)c3)cc12 114710489 ZBTDBSUKBRJFSN-UHFFFAOYSA-N 458.559 4.110 0 1 JIAF O=C(Cn1ccc2cccc(F)c21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143592986 IYHUNPHDXYPKOE-UHFFFAOYSA-N 460.538 4.129 0 1 JIAF O=C(Nc1ccc(C(=O)N2CCN(c3nccc4occc34)CC2)cc1)N1Cc2ccccc2C1 166475876 VFBFMGMZBFFLMR-UHFFFAOYSA-N 467.529 4.338 0 1 JIAF CCCSc1nc(N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2 169322461 VLYPNWNJSMXISR-ZGTKCUNCSA-N 455.624 4.049 0 1 JIAF O=c1[nH]c(Cc2ccccc2-c2ccc(C(F)(F)F)cn2)nc2c1cnn2C1CCOCC1 169699885 KXDHJINZLPRMLG-UHFFFAOYSA-N 455.440 4.143 0 1 JIAF C[C@H](NC(=O)C(C)(C)F)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709614 UWQZFVXFMYAUMI-HNAYVOBHSA-N 451.489 4.309 0 1 JIAF CC(C)c1cc(Nc2cc(N3CCOCC3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1 203008794 KEIADUGYHZETKC-UHFFFAOYSA-N 460.542 4.170 0 1 JIAF O=C(Nc1cc(C2CCN(C3CCC3)CC2)nn1-c1ccc(F)cc1F)c1cnn2cccnc12 203732029 XWJMKNQXQQOPTP-UHFFFAOYSA-N 477.519 4.177 0 1 JIAF O=C(N[C@@H](c1ccc(F)c(Cl)c1)[C@@H]1CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1 207576992 SYKRLDPZXIDMRJ-JPYJTQIMSA-N 483.975 4.094 0 1 JIAF Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc4c(c3)CCCC4)CC2)c1-c1ccc(F)cc1 219039415 ADIULAYLFWZSLV-AREMUKBSSA-N 486.639 4.313 0 1 JIAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c1-c1cccnn1 221042619 WQVYDDHAWDMVNM-QGTPRVQTSA-N 454.456 4.118 0 1 JIAF CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(C(N)=O)cc2CN1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 299831346 OCISXCZLKBVLOF-LKJNQYEYSA-N 491.676 4.037 0 1 JIAF CN1CCC[C@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 299884267 STUJYNCISMSXBA-SFTDATJTSA-N 484.021 4.442 0 1 JIAF CCC[C@]1(C(=O)OCC)C(=O)Nc2cc(NC(C)=O)c(N3CCN(c4cccc(C)c4C)CC3)cc21 473105915 UEYHZLJFHCQOMM-MUUNZHRXSA-N 492.620 4.142 0 1 JIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc6c(cc5[nH]4)CCC(=O)N6)[nH]c23)cc1 586952821 IDQUULSSOFFACQ-UHFFFAOYSA-N 487.541 4.405 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(CCSCC(=O)Nc3ccc(C)cc3)nc2c1 586969794 AALLMYBKTJPCOR-UHFFFAOYSA-N 462.369 4.335 0 1 JIAF COc1nccc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c12 586997337 QLPGTURRTBWWDY-OAHLLOKOSA-N 461.360 4.408 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5csc6c5CCOC6)[nH]c4c3)cc2)CC1 587032349 UFCVPKGKJSSXDQ-UHFFFAOYSA-N 487.629 4.364 0 1 JIAF CN(C)CCOc1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587156932 CMKWOIBOZVYZNK-UHFFFAOYSA-N 474.334 4.240 0 1 JIAF CN(C)CCCNS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587209290 NBQKJHHTIIWMQU-UHFFFAOYSA-N 471.582 4.343 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc(CCCC(=O)O)cc1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587447296 PJGAKFXHKZMQFR-RBISFHTESA-N 472.493 4.492 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1nc(Br)cnc1Br 587548721 VMNDNATWVPLKPI-CXAGYDPISA-N 478.096 4.410 0 1 JIAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O[C@H](C)C(=O)O 587591254 BVOXUHCMZIUPQM-QIAKTKIMSA-N 450.443 4.346 0 1 JIAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1SCC(=O)O 587610237 WZXRZHWAFPLLSG-XUZZJYLKSA-N 452.484 4.455 0 1 JIAF O=C(C1CCN(c2ccc(Cl)nn2)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658150 IILGIOWVQNUJLA-UHFFFAOYSA-N 463.900 4.203 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587762863 UWWILOOWCIBDEI-NKNQFRNOSA-N 475.402 4.403 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811147 VNZCETUDJOPOQD-DMZKTXOQSA-N 464.331 4.162 0 1 JIAF COc1ccc(OC)c([C@@]2(CC(=O)C(F)(F)F)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962636354 RYOKGKBXCBOMBM-PSLXWICFSA-N 467.484 4.363 0 1 JIAF Cc1ccc([C@]2(C[C@H](C)CC(=O)O)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962640616 PLFOCYUYKALVGS-UVQUFPMPSA-N 451.441 4.237 0 1 JIAF CCCN1[C@H](C)Cc2ccccc2[C@]12c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O 963240902 ZUQNALYQGMEYGK-VQYWIECASA-N 480.564 4.418 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cccnc2F)c1 1772608900 PYBVRQHDYIMMBY-OAHLLOKOSA-N 462.403 4.005 0 1 JIAF CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2cncnc2)ccc1Oc1ccc(F)cc1F 1772639252 VJMCKSSKGCSADA-UHFFFAOYSA-N 492.482 4.493 0 1 JIAF COc1cc(/C=C/C(=O)N[C@H](NC(=S)Nc2ccccc2)C(C)(C)C)cc(OC)c1OC 1772649173 YLWPWGSREDJRJY-CHHLAKQQSA-N 457.596 4.201 0 1 JIAF O=C(O)[C@H]1CCC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CO1 1772655081 DWIFXVNOACUSDL-GOSISDBHSA-N 460.456 4.494 0 1 JIAF Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnc(N4CCCC4)cc23)cn1 1857570872 QYXVNYCOHDBSIK-UHFFFAOYSA-N 497.386 4.338 0 1 JIAF Cc1cc(NC(=O)COc2ccc3c(=O)ccoc3c2)ccc1NC(=O)c1ccc(N(C)C)cc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c1ccc(Cl)cc1)c1cnccn1)C1CCN(CCOc2ccc(F)cc2)CC1 61895484 JEEFPVKRNOKVQU-XMMPIXPASA-N 468.960 4.266 0 3 JIAF Cc1cccc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(O)nc12 253986931 LRBIOTSODMGLHL-QPPBQGQZSA-N 476.581 4.255 0 3 JIAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1c(S)cccc1Cl)CC(C)C 1888302 VQNSIQSDFNYRMN-UWJYYQICSA-N 463.043 4.316 0 1 JIAF CCCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@]3(C)C2=O)cc1 2111313 LLLSZBJHHORVFD-HHHXNRCGSA-N 474.561 4.337 0 1 JIAF biogenic CCOc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCCCN2CCCC2=O)cc1 4320573 VNEHRKSAWJKANK-UHFFFAOYSA-N 451.498 4.289 0 1 JIAF Cc1cc(C)cc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2c(C)nn(C)c2C)c1 8599147 QTKJGTYAXCORJP-UHFFFAOYSA-N 468.623 4.413 0 1 JIAF COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 26473961 XWGGGOMMJKYRJR-DNKZPPIMSA-N 453.627 4.235 0 1 JIAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3CO[C@@H](O)[C@@H]32)OCO4)cc(OC)c1O 26732149 MHPBLSKQDOZLPM-BPIUGXCXSA-N 495.503 4.157 0 1 JIAF Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(F)(F)F)n2C)CC3)no1 28712479 UOCMXNLGBQWJPG-UHFFFAOYSA-N 451.518 4.380 0 1 JIAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)N2CCCC2)s1 28827408 LNWFRQFAJKYOTN-KDOFPFPSSA-N 450.555 4.044 0 1 JIAF CCCCCN(C)C(=O)c1coc([C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 29213887 FYKCCCZUJJEMQA-OHCHIEETSA-N 454.567 4.458 0 1 JIAF CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 34637130 BZHUCSYAEOOMGB-XMMPIXPASA-N 455.514 4.324 0 1 JIAF NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12 35998746 OPSMDCTXTURNQW-HSZRJFAPSA-N 469.442 4.462 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=CC(=O)O[C@@H]3O)[C@]12C 40617255 GFVCOFUDIRKTHA-RISZMYKQSA-N 468.590 4.280 0 1 JIAF COc1ccc(-n2c(=O)n(CCCCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1 40916014 FIHNXIKXLNUWCB-UHFFFAOYSA-N 486.616 4.412 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@H](CO)N3)cc1 95878376 PODVSGXITAZFHQ-HFRGRHLUSA-N 468.550 4.040 0 1 JIAF Cc1cccc(C)c1N1C[C@@](CN(C)C)(C(=O)Nc2cc(C#N)cc(C(F)(F)F)c2)[C@H](C)C1=O 142543376 YZCJPKPLQOIGKW-MZNJEOGPSA-N 472.511 4.363 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)cc1Cl)[C@@H](N)CC2 142596251 YSKWESXKUHQVCF-IRLDBZIGSA-N 471.450 4.301 0 1 JIAF COC(CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)OC 169311831 AWJCXOMSYYEJSW-SNAWJCMRSA-N 479.965 4.273 0 1 JIAF O=C(C[C@H]1C/C=C\CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 169327161 VJOZJBFMGBVMBJ-UDYWTCNJSA-N 468.981 4.493 0 1 JIAF COc1c(OCC=C(C)C)c(OC)c2oc(-c3ccc4c(c3)OCO4)c(OC)c(=O)c2c1O 200833611 HBCFAPWQHTUZJD-UHFFFAOYSA-N 456.447 4.265 0 1 JIAF CO[C@]12C[C@@H](C)CN[C@@H]1C[C@H]1[C@@H](C[C@@]3(C)[C@]4(O)CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]13C)O2 255222586 KGTLJOKKSNELQD-CHDRSEDBSA-N 460.703 4.217 0 1 JIAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 299886634 XMRVCYMXMKJWTP-VDEOUVHESA-N 468.642 4.084 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(F)cc4[nH]3)cccc12 586944048 NSSWPDDMDFTIRW-IBGZPJMESA-N 469.586 4.070 0 1 JIAF COc1cc(Br)cc(C=O)c1OCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586980210 RNTNRSYCLULRSH-UHFFFAOYSA-N 465.613 4.139 0 1 JIAF CC(=O)N[C@@H](Cc1nc2c(C)c(Br)cnc2[nH]1)c1ccc(Br)cc1 586985212 LQWAUZBHADSYCZ-AWEZNQCLSA-N 452.150 4.211 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C(F)(Br)Br)[nH]c3c2)cc1 587086619 FMQNMNYOMWIULT-UHFFFAOYSA-N 493.152 4.242 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1 587489215 SWKLADDBHPMRIK-GKVSMKOHSA-N 461.555 4.400 0 1 JIAF Cc1oc2nc(Br)nn2c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587681416 KXUGFODHVQZHMY-QZTNRIJFSA-N 458.129 4.093 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(F)ccc(Br)c12 587730405 IQDIMMLJKDAQFF-SKLCBMLGSA-N 458.100 4.220 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(OC)cc21 587772413 VJAGHZCMUCAKTQ-YTEVENLXSA-N 461.331 4.183 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(S(=O)(=O)N3CCCCC3)c2)N1 587840657 MFMXIUJRYJJPSM-SZNDQCEHSA-N 467.404 4.386 0 1 JIAF CCOc1ccc(-c2cc(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n[nH]2)cc1 587869201 DUGKWKFIEWAOLJ-UHFFFAOYSA-N 457.412 4.450 0 1 JIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc(CN3CCSCC3)cc2)(C2CC2)N1 962958783 CTTZLMQGIREUAN-HYBUGGRVSA-N 478.992 4.420 0 1 JIAF Cc1c(O)ccc2c1[C@@](c1ccc(F)cc1)(c1cn(-c3ccc(F)c(Cl)c3)nn1)N[C@H](C(=O)O)C2 963522103 DWHPLMAXDFDSQU-NBGIEHNGSA-N 496.901 4.104 0 1 JIAF CN1C=CC([C@@H]2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1 1772570553 QISBCJDAOAEMEG-HNNXBMFYSA-N 452.816 4.014 0 1 JIAF CC[C@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)N[C@@H](C)COC)cn21 1857768924 SUIRTQWJCARYKC-RXVVDRJESA-N 476.573 4.375 0 1 JIAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)N3CCCCC3)c3[nH]c(=Nc4ccccc4)sc3C[C@@H]12 2356318189 XYQQMFQZYUAVRS-FHUWYTBFSA-N 483.678 4.127 0 1 JIAF CC(C)(C)c1ccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1 790741 NCNIHYRBHKZBCD-ILBGXUMGSA-N 478.637 4.271 0 1 JIAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1S)CC(C)C 1888297 JWHOTDHEVWUYEL-RXVVDRJESA-N 463.043 4.316 0 1 JIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)c1 4045802 SHPMBNCWYCHDHA-XNMGPUDCSA-N 473.573 4.221 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCN(CC)CC)c1 4152507 AYSYRTIRRVKIGZ-UKILVPOCSA-N 453.583 4.034 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4211790 XHBZMRPTYIDMJI-SSPYTLHUSA-N 450.922 4.290 0 1 JIAF Cc1cc(OCc2ccccc2)cc(C)c1C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 13735525 HHZRNSOFHQWYGW-QDPGVEIFSA-N 487.644 4.006 0 1 JIAF CCc1cc(I)c2c(c1)[C@@H](NCCCNc1nc3ncccc3[nH]1)CCN2 28364561 GUACDAXYBKVFIR-INIZCTEOSA-N 476.366 4.073 0 1 JIAF COc1ccc2c(c1)CNc1c(Nc3cnc(NC(=O)c4ccc(C)cc4)nc3)ncnc1O2 28564838 RTVHXNNSXUEZHY-UHFFFAOYSA-N 455.478 4.297 0 1 JIAF O=C1N/C(=C\c2ccc(CN3CCOCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1 28899261 LQNWLKCBKLOFQL-BWAHOGKJSA-N 455.514 4.408 0 1 JIAF CC(C)(CO)NC(=O)c1cc2cc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)ccc2o1 35952321 PHGRTWGKNHSIBJ-UHFFFAOYSA-N 451.458 4.055 0 1 JIAF CN1CCN(c2cn(S(=O)(=O)c3ccccc3Br)c3cc(Cl)ccc23)CC1 66251542 FQELGEQWCXYSFP-UHFFFAOYSA-N 468.804 4.046 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OC)cs1 82071878 MQZCJXOEGFWDOP-LJQANCHMSA-N 456.589 4.414 0 1 JIAF COc1cc2nc(NCC(C)(C)CNC(=O)c3ccncc3)nc(NCc3ccco3)c2cc1OC 82119510 VEUAHVJNBWDNGY-UHFFFAOYSA-N 490.564 4.115 0 1 JIAF Cc1cccc(-c2nc(N3CCOCC3)ncc2C(=O)NCc2cccc(C(F)(F)F)c2)c1 82147356 QVXNJVJJSVPUIB-UHFFFAOYSA-N 456.468 4.237 0 1 JIAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccsc1)[C@@H](c1ccccc1)CN2 82208720 IPLWLNSDSLPKGG-OAQYLSRUSA-N 470.554 4.493 0 1 JIAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3c(F)cccc3F)cc2)no1)C(=O)O 84714626 RRJTXUVRDYYJDN-SFHVURJKSA-N 458.421 4.103 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H]1C 95679135 HHIWKORDMJYJAR-WZOHSFFVSA-N 488.673 4.357 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H](CO)N3C)c1 95877735 CTPDWKZKPAASMX-HRNNMHKYSA-N 482.577 4.064 0 1 JIAF COc1cccc([C@H]2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)c1 102647339 OORSLHKFXBBNQN-XMMPIXPASA-N 468.557 4.142 0 1 JIAF O=C(Nc1cccnn1)N1CC(Oc2ccc(-c3cccc(OCCOCc4ccccc4)c3)cn2)C1 114003308 KWGBRFMUYCLMJO-UHFFFAOYSA-N 497.555 4.429 0 1 JIAF CC(=O)c1cn(CC(=O)N2[C@H](CNC(=O)Oc3cccc(Cl)c3F)C[C@@H]3C[C@H]32)c2ccccc12 148040428 XTNITYHCBCTOTA-VWKPWSFCSA-N 483.927 4.414 0 1 JIAF O=C(N[C@@H]1CCCN(Cc2nccs2)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 199804287 HFYKCEWTIFDGPU-LJQANCHMSA-N 459.575 4.016 0 1 JIAF O=C1O[C@@H](CN2CCN(c3ccccc3F)CC2)CN1CCNc1ccnc2cc(Cl)ccc12 200450260 SBIFYMUCLMDMDF-IBGZPJMESA-N 483.975 4.082 0 1 JIAF CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)[C@H](O)CC(=O)C(C)(C)/C=C/[C@@H](C)[C@H]2O 238770121 YJUWVRZMROPFRS-UCOYIGIGSA-N 498.616 4.029 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O 254112399 DNFJSIPZGYBGON-GGROXTQDSA-N 468.546 4.364 0 1 JIAF CN1CCCN(c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc(N(C)C)cc3)cc2)CC1 299823715 SQNJRZWREWPNDD-UHFFFAOYSA-N 471.605 4.399 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299878774 JSKGMCFPAUIMBY-VMRKRFJUSA-N 462.949 4.493 0 1 JIAF O=C(COc1cccc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c1)Nc1ccc(F)cc1 473107245 IHNSERKNCYJWSH-XKZIYDEJSA-N 463.440 4.075 0 1 JIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587156869 UUOBFLBZMMGGEN-UHFFFAOYSA-N 466.538 4.002 0 1 JIAF COC(=O)c1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587220195 QJIXLOGUHGRPIF-LJQANCHMSA-N 467.522 4.439 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(NC(=O)C[C@@H]3Nc4ccccc4NC3=O)cc1)O2 587402563 ZBNIUVOYPWBZLR-CUNXSJBXSA-N 470.529 4.219 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CSc1nnnn1-c1ccccc1)(c1ccc[nH]1)CC2=O 587493982 VJWNNTIZKOXQCB-DEOSSOPVSA-N 461.547 4.302 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)COC1(C)C 587585573 DRIZCKCELWJXRM-BEVDRBHNSA-N 455.507 4.485 0 1 JIAF C[C@@]1(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606936 JQFHLYVHGNOKIB-NQIIRXRSSA-N 480.325 4.223 0 1 JIAF Cc1nn(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1I 587732661 MACDQLMMSUCKJP-FVMDXXJSSA-N 478.147 4.147 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](CO)NC(=O)OCc1ccccc1 587858562 KGVXLVHMXKRKGG-IBGZPJMESA-N 478.332 4.183 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cncc(Cl)c3[nH]2)cc1 587953944 WQIBLOZOIVBXKT-SFTDATJTSA-N 493.903 4.436 0 1 JIAF COc1ccc([C@@]2(c3ncccc3C)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1OC 962642390 ZINKIXJCQUPKQK-MZNJEOGPSA-N 488.462 4.197 0 1 JIAF COc1ccc2c(c1OC)[C@]1(C=C(Nc3nc[nH]n3)CC(C)(C)C1)N(C(=O)c1ccccc1N)CC2 963134411 ANTYSNYBIHXQFI-HHHXNRCGSA-N 488.592 4.114 0 1 JIAF COc1ccc2c(c1OC)[C@@](C)(c1c(C)nc3ccccn13)N(C(=O)c1ccccc1N)CC2 963135974 DPJRBIMABDKITR-MHZLTWQESA-N 456.546 4.204 0 1 JIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)ccc5F)c(F)c4)c12)COC3 1857598086 YLIABQXJTASANA-UHFFFAOYSA-N 489.404 4.341 0 1 JIAF O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)NC1CCC1 1911572675 FEPKAPZLLAGREI-UHFFFAOYSA-N 482.544 4.355 0 1 JIAF CC1(C)C[C@@H](NC(=O)c2cccs2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 2356319263 RPSRDPIUHLEXKB-PJTSNVSCSA-N 469.651 4.306 0 1 JIAF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@H](O)CC(=O)C(C)(C)C=C[C@@H](C)[C@@H]2O 2356737506 YJUWVRZMROPFRS-POCNHIBRSA-N 498.616 4.029 0 1 JIAF O=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)NCc3cccc4ccccc34)c2)cc1 3600306 KCTIDOMJANTHLC-UHFFFAOYSA-N 459.523 4.295 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCN1CCCC1 4211932 LFYCZNCZAGOLJE-PKTZIBPZSA-N 475.630 4.328 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215422 DGVHBGXKJJVKGL-ORYQWCPZSA-N 482.394 4.339 0 1 JIAF COc1ccc(CN(C)c2nc3sc4c(c3c(=O)o2)CCN(Cc2ccccc2)C4)cc1OC 13678188 LPYHCNUDPSUTOZ-UHFFFAOYSA-N 477.586 4.461 0 1 JIAF COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(=O)[C@@H]2Sc2ccccc2)cc1 26172601 NIFXWGVZTBUVKL-REWPJTCUSA-N 470.591 4.051 0 1 JIAF CCOC(=O)/C=C1\[C@@H]2C3CCC(CC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27206902 KPNWBZUJTFCPJL-NCHLFECGSA-N 483.572 4.375 0 1 JIAF COc1cccc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(-n2ccccc2=O)cc1 29046534 ANNVTCVMYVAAKL-UHFFFAOYSA-N 474.904 4.399 0 1 JIAF Cn1nccc1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2 40955812 KVNUPZLQKXFWBS-IRLDBZIGSA-N 456.546 4.153 0 1 JIAF CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CCC(=O)O)c2)n1 58602808 PDXKUZXZYZVQSU-UHFFFAOYSA-N 463.538 4.295 0 1 JIAF CCOc1ccc(-n2nc(C)c3c2C=C2Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]2(C)C3=O)cc1 82052753 JOHURASWRCCGQW-SANMLTNESA-N 460.486 4.389 0 1 JIAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCCCCc3ccccc3)c2cc1OC 82129125 MHMHVYRRGFDUNG-FQEVSTJZSA-N 450.583 4.291 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3cccc(OC)c3)cs2)CC1 82197843 OUYLBHLCAFRINF-IBGZPJMESA-N 492.667 4.089 0 1 JIAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198267 BULWJHSPBMXHHX-YJYUAFMYSA-N 498.664 4.261 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccccc2OCC)C1 82198451 UULXHOVZOFZDFL-PMZGJIOCSA-N 480.605 4.210 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(OCC)cc1 82211783 LEHNDOSAHJDFAK-SCQCYMFISA-N 456.627 4.277 0 1 JIAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82212619 FYCBGWZUMIUHGS-MIDNQKINSA-N 498.664 4.085 0 1 JIAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccc(C)o2)C1 95583854 ZFSVUTFBIDYEOJ-IBGZPJMESA-N 464.499 4.243 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95702027 LQRKOFBSTLXPSB-LJKQEARRSA-N 495.570 4.379 0 1 JIAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CCC1)C2)c1ccccc1 101396476 SCMAOCANZACXEE-KKAKYAENSA-N 458.602 4.182 0 1 JIAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCc3c[nH]c4ccccc34)C2)C1=O 101645489 IQUGSVUQLUMNAQ-WOJBJXKFSA-N 473.573 4.179 0 1 JIAF COc1cc([C@H]2N[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3CC(C)C[C@H]2C3=O)cc(OC)c1OC 103000774 WZXNLIIUQBAZJK-MCJPXMOYSA-N 485.577 4.355 0 1 JIAF COC(=O)c1sc(-c2cccs2)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C 103298516 YRIXELZZXQYYGD-JTQLQIEISA-N 482.992 4.453 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1[C@]21N=C(N)N(CC(F)(F)F)C1=O 141763865 ASRQRVJKDUDBQT-RSMZPQPPSA-N 451.533 4.321 0 1 JIAF CN(C)C(=O)c1sc2[nH]nc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 147551947 QHKKURJVMHXTCU-UHFFFAOYSA-N 481.666 4.322 0 1 JIAF CCCCCCC(=O)[C@H]1C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169343933 IGWSACAMCHLYDB-MBELBHAPSA-N 451.607 4.479 0 1 JIAF Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2 218413839 UNODBAFOZVBZBF-UHFFFAOYSA-N 455.486 4.008 0 1 JIAF Cn1cc(Nc2nc(N[C@H]3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)c3[nH]cnc3n2)cn1 221317073 QFGQRAXSTLOSQJ-RBUKOAKNSA-N 487.612 4.281 0 1 JIAF C[C@@H]1C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C(=O)N1CCc1ccc(F)cc1 222690852 JBDLBGFGXDNYBR-CQSZACIVSA-N 465.352 4.467 0 1 JIAF Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2C#N)n[nH]1 223399660 CTWASZOPAJRLED-UHFFFAOYSA-N 496.930 4.071 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299879949 LMMQDNISMADOIP-KYPHJKQUSA-N 453.542 4.230 0 1 JIAF O[C@H](CCn1cc(-c2ccc3[nH]ccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1 473099821 HRFJJRGWVMXDND-LJQANCHMSA-N 485.419 4.306 0 1 JIAF CSc1sc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920079 LPUGRXSRHXNVGV-UHFFFAOYSA-N 494.085 4.099 0 1 JIAF CNS(=O)(=O)c1ccc(CCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 586947108 SNUCRBGPIJOJHU-UHFFFAOYSA-N 451.392 4.294 0 1 JIAF O=C(Nc1nc(Cc2nc3c(Cl)c(Br)cnc3[nH]2)cs1)c1cccc(O)c1 587020094 WFLCLBJIBRYJHL-UHFFFAOYSA-N 464.732 4.379 0 1 JIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)s1 587023477 CJFYCCXYILCUFT-UHFFFAOYSA-N 494.293 5.013 0 1 JIAF N[C@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1F 587142875 OWCZNNCBRKXGOJ-GFCCVEGCSA-N 466.254 4.001 0 1 JIAF O=C(O)c1nn(Cc2nc3ccc(Sc4ccccc4)cc3[nH]2)cc1I 587186399 VOAUPSTXRYUTGW-UHFFFAOYSA-N 476.299 4.262 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nc2c1 587219575 DADRVEFFYSTZSK-UHFFFAOYSA-N 490.354 4.081 0 1 JIAF O=C1c2ccc(O)cc2O[C@](CSc2nc(O)cc(O)n2)(C2CC2)[C@@H]1c1ccc(F)cc1 587370391 WDEPTUSXMSXKJP-NFBKMPQASA-N 454.479 4.033 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4cccc(O)c4OC(=O)[C@H]1[C@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587450752 GEFPPXYNRDVZPR-FHQKUISESA-N 484.504 4.342 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(CCC(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546976 KOVDZLNAMYBWQM-HXOBKFHXSA-N 496.434 4.178 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@H](NC(=O)C(F)(F)F)c1ccccc12 587550599 VHMLOXCJBFDRIK-NVVBAYIOSA-N 455.388 4.373 0 1 JIAF Cc1nc(O)c(I)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567592 FCOCCGAILJHEAM-UWJYYQICSA-N 489.265 4.283 0 1 JIAF C[C@]1(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606935 JQFHLYVHGNOKIB-GHTZIAJQSA-N 480.325 4.223 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3c(OC)cccc3OC)c(=O)c3ccccc23)c(O)c1 587667321 JELRICAZCKTZFX-UHFFFAOYSA-N 473.529 4.321 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc(CN(C)C)o3)c(=O)c3ccccc23)cc1OCC 587669902 RLQOHEWMAQZRIT-UHFFFAOYSA-N 461.518 4.204 0 1 JIAF C[C@@]1(c2cccc3c2OC(F)(F)C(F)(F)O3)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962981695 VQPAKLHKXDCTLI-GTNSWQLSSA-N 467.749 4.437 0 1 JIAF COc1ccc(Br)c([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1F 962982405 XNTMOIKOQHVOMP-HWPZZCPQSA-N 450.638 4.217 0 1 JIAF COc1ccc2c(c1OC)C(c1cccnc1)(c1cccnc1)N(C(=O)c1ccccc1N)CC2 963145091 WFVNTVKVNOWEDC-UHFFFAOYSA-N 466.541 4.066 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cccn1Cc1cccnc1)N(C(=O)c1ccccc1N)CC2 963161845 ZNWVVGLUHMYZTM-HHHXNRCGSA-N 468.557 4.319 0 1 JIAF CC1(C)O[C@H]2CN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)C[C@H]2O1 1772588318 DHGBZTVUDBZYDW-KDURUIRLSA-N 459.424 4.417 0 1 JIAF COc1ccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)cc1 1857584844 FOLHWFSTAUNZHD-UHFFFAOYSA-N 468.469 4.214 0 1 JIAF CCOC(=O)C[C@@H]1Oc2ccc([C@H](Cn3ccnc3)OCc3ccc(Cl)cc3)cc2N(C)C1=O 1857608747 BLTZUEYLEADPAS-GOTSBHOMSA-N 483.952 4.172 0 1 JIAF CC(=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@H]2[C@@]12OC(=O)C(C)=C2O)CCCC1=CCN(CC(=O)O)C1=O 2356406828 HWCCEEZYJXPUHS-GQKVXZCSSA-N 469.578 4.322 0 1 JIAF C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356546347 INKQVUHOCANUCA-IARMJVPOSA-N 490.725 4.484 0 1 JIAF C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@@]1(C)O 2356699842 LAGPKKZZXHMTAU-JSLVRNKZSA-N 490.725 4.055 0 1 JIAF CCCCC[C@H](C=C[C@H]1[C@H](CCCCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O 2356799176 UCDVJJUZUIUYBP-LYCSZFELSA-N 454.604 4.497 0 1 JIAF COc1ccc(CN2C(=O)[C@H](CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1 36382413 MOYMCIDYJOTZKY-DEOSSOPVSA-N 486.620 4.185 0 3 JIAF CCc1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn2c1N(CCC(C)C)CCN(C)C 61896321 TXMLIDNQNTXMIP-UHFFFAOYSA-N 490.696 4.273 0 3 JIAF C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12)c1ccccc1 95567890 FKLFVHDMQABLKD-BQQUOAEZSA-N 469.585 4.313 0 3 JIAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 100074816 SWTDXMBCOHIACK-MHWYUHNSSA-N 468.546 4.220 0 3 JIAF in-vitro COc1cccc([C@@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)c1OC 2131201 WYGHZCYVLLKEDX-WTYVLRPYSA-N 475.589 4.263 0 1 JIAF biogenic NC(=O)Cc1c(Br)n(Cc2ccccc2)c2cc(Cl)c(OCCCC(=O)O)cc12 13446184 NFMOLPUQIOKZFB-UHFFFAOYSA-N 479.758 4.377 0 1 JIAF CN(C)C[C@H](O)COc1ccc(Nc2nccc(Nc3cc(C(F)(F)F)ccc3F)n2)cc1 13538031 QYNHHEWCMHMCIH-INIZCTEOSA-N 465.451 4.423 0 1 JIAF CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(C)C 13798119 BSIFKUSKYDSECC-BJESRGMDSA-N 485.710 4.149 0 1 JIAF O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2nsc3ccccc23)CC1 13823474 PADNXJNFCDTGTC-UHFFFAOYSA-N 464.616 4.171 0 1 JIAF O=C(CN1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)OCc1ccccc1 28713330 SARCAGJNWLKRTO-KMUTWGJZSA-N 482.536 4.216 0 1 JIAF O=C(CCCN1CCOCC1)c1ccc2oc3ccc(C(=O)CCCN4CCOCC4)cc3c2c1 39208144 UHCRFLYKHXRLRI-UHFFFAOYSA-N 478.589 4.176 0 1 JIAF O=S(=O)(N[C@H]1CCN(c2ccnc3cc(Cl)ccc23)C1)c1ccc(C(F)(F)F)cc1 45196067 GBUJSRIXJOSUNL-HNNXBMFYSA-N 455.889 4.464 0 1 JIAF CCCCCn1cc(C(=O)NCCN2CCOCC2)c(=O)c2ccc(Sc3ccccc3)cc21 95574076 YZNSJNQGGXJZLD-UHFFFAOYSA-N 479.646 4.405 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95867441 FZYPJVOXNKMGKY-LJKQEARRSA-N 497.611 4.180 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@@]1(c1cccc(F)c1)CO2 101168428 XYAJHYGWPYRMCG-QLVSJNNSSA-N 491.556 4.170 0 1 JIAF O=c1c(C2=CS(=O)(=O)c3cc(F)ccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1 101674488 WZBXNCQINIKSCF-UHFFFAOYSA-N 484.455 4.371 0 1 JIAF C[C@H](COC(=O)N1CCc2cc(S(C)(=O)=O)cc(F)c21)C1CCN(C(=O)OC(C)(C)C)CC1 103259825 AOSPHWIRDWKZNF-OAHLLOKOSA-N 484.590 4.012 0 1 JIAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@@H]1c1cccc(Br)c1 103341738 TZFVDTOJNVFXCT-QDFNHPSFSA-N 450.329 4.419 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCCC1)CC2 142778001 FJYJEQLNBGCTMQ-RRPNLBNLSA-N 468.663 4.132 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)CCOc1ccccc1)C2 143992150 BYXWBHZTWNMCGZ-UHFFFAOYSA-N 463.505 4.482 0 1 JIAF COC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 169709714 HYKGBKJTMAOMKJ-MAUKXSAKSA-N 464.488 4.141 0 1 JIAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN([C@H](C)c2ccc(Cl)cc2)CCO1 299805849 OZAYWKZPGNMCFA-RHSMWYFYSA-N 452.382 4.166 0 1 JIAF COC(=O)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc2n1 586985143 ZTHKOTPFHVUQQX-UHFFFAOYSA-N 451.280 4.426 0 1 JIAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(F)c(-n3cccn3)cc2[nH]1 587181254 PNQFSFHTHCAQMH-JTQLQIEISA-N 450.259 4.327 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1)OCc1ccccc1 587203537 KVXVLKDNYJJUHJ-KRWDZBQOSA-N 499.449 4.424 0 1 JIAF CCOC(=O)C[C@H](C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)OCC 587344375 CDNZQZCDMUWFQZ-PKHVTESESA-N 458.482 4.172 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H](C(=O)OC)N(C(=O)OCc3ccccc3)C1)CC2=O 587475974 NVJYDGLYBPDEBX-IBVKSMDESA-N 467.518 4.023 0 1 JIAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cn1 587654954 QFDHKSJQHNSQHT-UHFFFAOYSA-N 495.004 4.078 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3cc(C(F)(F)F)nc4ncnn34)c(=O)c3ccccc23)c(O)c1 587666878 GZCYLIZWQOPYDN-UHFFFAOYSA-N 495.465 4.061 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1(C)C 587769100 NHZFFCJKZMOBLX-DGIMUSOZSA-N 485.394 4.136 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587791873 IYQMQJPHBHISJK-VERVWZFWSA-N 482.346 4.473 0 1 JIAF CNC(=O)c1cc(F)cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 653859658 JCQMFTNOJJEKDR-UHFFFAOYSA-N 454.373 4.473 0 1 JIAF COc1c(C)cc([C@]2(CCC(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1C 962663769 JMWSQRAKEZBDGZ-KAYWLYCHSA-N 462.546 4.067 0 1 JIAF CCOC(=O)[C@@]1(c2ccc(Br)c(F)c2)NCCc2cc3cccc(OC)c3nc21 963060384 SJQZIKNITOAIKZ-QFIPXVFZSA-N 459.315 4.097 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2ccc(I)cc2)(C(F)(F)F)N1 963235754 RVLMVAABDVWLLS-HKUYNNGSSA-N 498.242 4.244 0 1 JIAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)oc1Cl 1857561248 IGTFCBRFEJKRCK-ZFWWWQNUSA-N 473.282 4.491 0 1 JIAF C[C@@H]1CN(c2ccnc3ccc(Cl)cc23)CC[C@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857594639 FOSTYKKTKUKLAY-UKRRQHHQSA-N 478.906 4.003 0 1 JIAF O=C(c1cnn(-c2nc(O)c3c(n2)CCC3)c1C1CC1)N1CCC(c2nc3ccccc3s2)CC1 1857613622 YAVXKZDNWNLGIO-UHFFFAOYSA-N 486.601 4.364 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4cccc(NC(C)=O)c4)nn3)cc2)c1C(F)(F)F 1857638203 AEOAEPCKRVXONM-UHFFFAOYSA-N 484.438 4.274 0 1 JIAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cnccc4c3)cc2)C1 1857752242 PLLRQMALCFAXDH-LJQANCHMSA-N 464.569 4.282 0 1 JIAF C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O 2356699844 LAGPKKZZXHMTAU-PAQZDETPSA-N 490.725 4.055 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@H](CO)[C@H](C)CC 4153867 OXVYNJXSOILYPA-AMPPILSTSA-N 462.949 4.493 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCc4ccccc4)CC(=O)N23)c1 15954092 OWGFMPNXCJNULH-UHSQPCAPSA-N 479.580 4.494 0 1 JIAF biogenic C[C@@H]1O[C@@H](SCCCc2ccc(C(F)(F)C(F)(F)c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 40505998 MQUREFZLPJNJOK-MWGPDUTGSA-N 474.516 4.064 0 1 JIAF O=C(NC(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)(C(=O)O)C(=O)O)c1ccc(Cl)cc1 40752932 OPZOAJQWACPFCY-UHFFFAOYSA-N 492.915 4.281 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccccc3)cc2)s1 45325196 VZNKDMFKVQQTAS-UHFFFAOYSA-N 455.649 4.079 0 1 JIAF COC1(c2ccc(NC(=O)[C@H]3CCc4cc(F)cc(-c5c(C)nn(C)c5C)c4O3)cn2)CCOCC1 45373903 MKTSLYJQUBOCAI-JOCHJYFZSA-N 494.567 4.222 0 1 JIAF O=C(C[C@H]1C/C=C/CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 49021635 DRDSZZCLAHXSAE-VFEBWLMUSA-N 454.954 4.103 0 1 JIAF COc1c(N2CC[C@@H]([C@H](C)NCC3CC3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71317489 JCMPHXWNJPFEFL-GXTWGEPZSA-N 472.586 4.014 0 1 JIAF CC(=O)O[C@H]1[C@@H](n2ccnn2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 72115053 BDCCTBHBULAERJ-XVNATOMISA-N 470.658 4.104 0 1 JIAF COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCCC(C)=C4C[C@@H]32)cc1OC 82051539 RVAYQSYWQPPXFF-QTPICFERSA-N 457.611 4.347 0 1 JIAF CCCCOCCCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(CC)n1 82071446 APDWFRHMQUQWLL-IBGZPJMESA-N 463.669 4.060 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95710130 UNHBRFZZYMPZGF-UZINWLIJSA-N 459.590 4.101 0 1 JIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1 98082123 JQOVRLPIDZPKGH-IBGZPJMESA-N 458.584 4.299 0 1 JIAF CC(C)(C)c1ccc(C(=O)NC2CCC3(CC2)NC(=O)N(CCOc2ccc(F)cc2)C3=O)cc1 103187782 GUNOWAPVDNXMHS-UHFFFAOYSA-N 481.568 4.165 0 1 JIAF CO[C@@H]1C/C=C/[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@H](c3ccccc3)CCCC1)[C@H](OC)[C@@H](O)[C@@H]2C 103228954 UMCKSSJPMPCENN-GNRFJFGXSA-N 490.637 4.178 0 1 JIAF C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)cc(N(C)C(=O)N2CCOCC2)c1)c1cnccn1 142651284 NWEZLYUBOKAIPB-KRWDZBQOSA-N 479.968 4.176 0 1 JIAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@H](N1CCCC1)CC2 142904462 ONVRJXXHWCLXHZ-RRPNLBNLSA-N 486.653 4.271 0 1 JIAF COCC(=O)N1CCC(c2cccnc2O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)CC1 146197003 ORVXLHCVORKOKH-HDICACEKSA-N 452.580 4.066 0 1 JIAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1 204876596 QMZPKFXBKKQXCI-SANMLTNESA-N 470.997 4.384 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CCC[C@H](c4ccc(Cl)cc4)C2)C3=O)cn1 221539789 WMGXCCCFAWKKGK-QUCCMNQESA-N 450.970 4.426 0 1 JIAF CC1(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CCC2(CC1)CC2 225249196 QHALWJLHVFELRM-UHFFFAOYSA-N 450.576 4.123 0 1 JIAF COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]3CCC[C@@H](C[C@H](OC(C)=O)CC2)N31 238738540 PHZITYJHCYPBFZ-GYALGIFXSA-N 495.616 4.029 0 1 JIAF CCCCC[C@@H](/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1/C=C/CCCCC(=O)OC)OC(C)=O 299828965 YFKVHMFAMUUTDI-GPBHJIBISA-N 452.588 4.273 0 1 JIAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cc(O)cc(C(=O)O)c1 473165275 VUEKGNQWFYIQDE-UHFFFAOYSA-N 499.520 4.002 0 1 JIAF CS(=O)(=O)c1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 586927122 ULYMPRGDHXCUPX-UHFFFAOYSA-N 461.952 4.088 0 1 JIAF CCCS(=O)(=O)N1CCC(c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)CC1 586951936 CBRRAXYJBXGTJO-UHFFFAOYSA-N 454.312 4.263 0 1 JIAF Brc1cnc(Br)c2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc12 587039752 FNFZZAIGMMTYCG-NEPJUHHUSA-N 454.191 4.429 0 1 JIAF O=S(=O)(NCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)c1ccc(F)c(F)c1F 587134390 QUWIDSPZBWOQSV-UHFFFAOYSA-N 488.207 4.240 0 1 JIAF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C)OC 587351193 ZCMUPPULFPGSSD-YIXXDRMTSA-N 496.535 4.099 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)([C@H]1CCN(C(=O)OC(C)(C)C)C1)CC2=O 587474607 GKAGDYSQDQKFAW-IVCQMTBJSA-N 461.555 4.259 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)N1C(=O)OC(C)(C)C 587518154 CEXJFGPYLCKZDE-CJDKRARYSA-N 455.551 4.230 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)c(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594371 HBWJAFFNTBPEHF-WNCULLNHSA-N 460.482 4.388 0 1 JIAF COC(=O)[C@]1(CC(=O)c2c(F)cccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587722596 TXEWITFQIWTXFA-CFMSYZGJSA-N 456.258 4.042 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587762578 TWGQYVLAZQKWDS-BIFSNJIPSA-N 461.375 4.013 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)[C@@H](CN1CCOCC1)CC2 587775717 UCPJJIHPVHZDCJ-ZCWUUALQSA-N 490.461 4.460 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)cc2S(C)(=O)=O)N1 587851505 WWUBLOUQQVPBQD-XYZCENFISA-N 477.193 4.378 0 1 JIAF CNc1nc(N)c([C@@]2(c3ccc(C)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587853386 QOJIDZYMCCZKEO-GTJPDFRWSA-N 461.404 4.803 0 1 JIAF O=C1C[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(Cl)cc(Br)c2O1 962761239 HGZPSRWOHBNQGS-KBXCAEBGSA-N 474.660 4.301 0 1 JIAF Cc1ccnc2c1CCN[C@@]2(c1ccc(Br)cc1)c1ccccc1CN1CCN(C)CC1 963068664 BYBFPJGPUKGSCS-MHZLTWQESA-N 491.477 4.338 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1c1cc(C(C)(C)C)n[nH]1 963072032 NNZMPGGVMACMJP-YDHSSHFGSA-N 482.581 4.275 0 1 JIAF Cc1cc2c(cc1Br)[C@@]1(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)C(=O)N2 963184688 SVYDTNDTWMYTHE-UGSOOPFHSA-N 489.675 4.224 0 1 JIAF COC(=O)C[C@@]1(c2ccc(C)cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963419463 TURBLYDAQMITOZ-PWUYWRBVSA-N 482.536 4.435 0 1 JIAF Cc1c(O)ccc2c1[C@@](CCC1OCCCO1)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963529224 WFEDUADFTGCSPA-FDDCHVKYSA-N 465.468 4.105 0 1 JIAF CCc1cccc2c1[C@@]1(C(=O)N2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963916529 TXEPLAFKJGDION-WXTAPIANSA-N 450.535 4.390 0 1 JIAF COC(=O)N[C@H]1C[C@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772573960 UBCQYTUWXPGQFE-RXVVDRJESA-N 481.936 4.425 0 1 JIAF CCC(CO)(CO)NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772590089 MRVCWKVVLLDDRG-JLHYYAGUSA-N 474.586 4.143 0 1 JIAF N=C(N)c1ccc(-c2cc(CC(=O)NCC3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1 1772626999 XYZWKXIARVTYHL-UHFFFAOYSA-N 457.578 4.421 0 1 JIAF N=c1[nH]ccc(-c2cc(-c3nc[nH]n3)c3ncn(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F 1857560314 NFMJPNIMDSAFQE-UHFFFAOYSA-N 458.407 4.251 0 1 JIAF CCC(=O)N(C)CCc1ccc(OCCCN(C)C(=O)Cc2ccc(O)cc2)c(Br)c1 1857746764 AYSDXUUMCBHJGF-UHFFFAOYSA-N 491.426 4.036 0 1 JIAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNC[C@@H]1C 1911573532 LHLPOHUMAFQMLG-INIZCTEOSA-N 483.037 4.368 0 1 JIAF C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356546346 INKQVUHOCANUCA-CXANXZHKSA-N 490.725 4.484 0 1 JIAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@H]2[C@H]1O 2356809423 AQPXJZARXAFQDR-JJBSUOECSA-N 458.618 4.442 0 1 JIAF COc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 921303 PJOOIILSWZNVSI-DEOSSOPVSA-N 460.534 4.028 0 3 JIAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccccc1F 791335 FAFWBPXFTCCNBD-ZJSXRUAMSA-N 499.652 4.482 0 1 JIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4080829 WZTWVKAHHUKNIB-GIWBLDEGSA-N 453.970 4.340 0 1 JIAF COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NCc2ccc(CO)o2)cc1 12531606 ZVCBWNQDUPDZBI-NSIYGSDQSA-N 498.664 4.303 0 1 JIAF biogenic CC(C)(O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1 13521152 BVXOJUBMZXXUTK-FQEVSTJZSA-N 456.489 4.460 0 1 JIAF COc1ccc([C@@]2(O)OC(=O)C(c3cc(OC)c(OC)c(OC)c3)=C2Cc2ccccc2)cc1 13761545 DNBPCNHUCLIRKO-HHHXNRCGSA-N 462.498 4.119 0 1 JIAF O=C(/C=C/c1ccc(Sc2ccccc2CN2CCOCC2)c(Cl)c1)N1CCOCC1 13814822 RUJBILLSZGCLSC-SOFGYWHQSA-N 459.011 4.195 0 1 JIAF Cc1ccccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br 13815772 XJFPFBBCTYGHMH-UHFFFAOYSA-N 456.343 4.169 0 1 JIAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2C1 25189474 HJHDQNYMMOLYDR-RDTXWAMCSA-N 493.507 4.166 0 1 JIAF biogenic O=C(COc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12 34949172 SMKHGQCSIXVCGB-UHFFFAOYSA-N 492.941 4.302 0 1 JIAF O=C(Nc1ccc(-c2cnc3ccccc3n2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 40834923 LQUHLVNEMGAFDF-UHFFFAOYSA-N 478.599 4.398 0 1 JIAF COc1ccnc(C[S@](=O)c2nc3cc(NC(C)=O)c(Oc4ccccc4)cc3[nH]2)c1OC 72174350 WARMQIZOCJQQIG-MGBGTMOVSA-N 466.519 4.034 0 1 JIAF COc1cc(-c2nc3c(NCc4cccs4)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82190057 NAPQEDHEROGRIX-QGZVFWFLSA-N 464.595 4.365 0 1 JIAF O=C(O)[C@H](c1ccccc1)N1CCO[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1 95574879 DCPIUFZZSDRFTC-OFNKIYASSA-N 479.404 4.363 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 95681112 JIQMGVTUKPZWRD-WYEJZRMESA-N 485.600 4.180 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95690426 FZYPJVOXNKMGKY-GNBJCERTSA-N 497.611 4.180 0 1 JIAF O=c1cc(O)n(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n1[C@@H]1C[C@H]2CC[C@@H]1C2 96270089 OPUWGXMJMRBCLN-NORZTCDRSA-N 462.390 4.357 0 1 JIAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCCOc3ccccc3)C2)C1=O 101645087 BUNKDSQIDUTCFQ-FCHUYYIVSA-N 478.589 4.314 0 1 JIAF Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCC[18F])N3C/C=C/I)cc1 101820951 HOLJKTPTYVYXQS-NWUNOEDWSA-N 456.330 4.393 0 1 JIAF Cc1ccc2nc(N3CCN(c4ccccc4C)CC3)c3nnc(NC(=O)c4ccccc4)n3c2c1 103205626 XQANFVZGDIMAQG-UHFFFAOYSA-N 477.572 4.473 0 1 JIAF O=C(Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)[C@H]1CC1(F)F 116253937 MUNNPAHCNFFASH-BCHFMIIMSA-N 474.467 4.006 0 1 JIAF CCC[C@H](Nc1cncc(-c2ccc(NC(=O)C3CCNCC3)c(OC)c2)n1)c1cccnc1 136121986 RUVSWPINKDIVRV-NRFANRHFSA-N 460.582 4.439 0 1 JIAF COCC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1 167025229 IHDFFGIONOKCLR-QHCPKHFHSA-N 485.544 4.179 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cncnc2)cc1 199327314 YFPVKUORQBMYHE-QHCPKHFHSA-N 455.518 4.434 0 1 JIAF COc1cc(OC)cc(N(CCCNCC(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 222885909 YKAWIHSYTZKAKA-UHFFFAOYSA-N 482.535 4.430 0 1 JIAF COc1ccc(OC)c(-c2nc(C(=O)N[C@@H](CC(=O)O)c3ccc(C)cc3)ccc2OC)c1 261132652 LLTKJXJMKDDEDJ-FQEVSTJZSA-N 450.491 4.029 0 1 JIAF COc1cc(N2CCN(C(=O)Cn3cnc4cccc(C(F)(F)F)c43)CC2)ccc1-c1cnc(C)o1 299871449 YOONEPRLOQMULL-UHFFFAOYSA-N 499.493 4.376 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(O)c2[nH]1 586935076 BXHPGVQXYSCOOG-AWEZNQCLSA-N 458.765 4.360 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(CSc4nc(-c5cccnc5)no4)[nH]c3c2)cc1 586967186 PZIGSRNORMYAGB-UHFFFAOYSA-N 494.558 4.110 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1 587183661 GDNOTQASAQDVCS-JTQLQIEISA-N 477.531 4.221 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(C3CN4CCN(C3)CC2(Cc2ccccc2)C4)[C@H]1c1ccc(F)cc1 587347645 PICPTZLIWJXSJL-PKYMMMSYSA-N 484.571 4.119 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(c2nnc(C)o2)=COc2ccc(Br)cc21 587372710 QXZSPCDVROCKLQ-OAQYLSRUSA-N 454.280 4.325 0 1 JIAF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(CO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598103 WGORDRUXQJOILB-FQRUVTKNSA-N 467.518 4.283 0 1 JIAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(=O)O 587697963 XMOZGTWRCHOANU-LZVRBXCZSA-N 458.711 4.337 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2cc(F)ccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587717768 LQCAHXDOXRNSHI-SBKAZYGRSA-N 456.258 4.042 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(C(=O)O)c1N 587743443 DPTMDUJDTJEYEY-APXPCNQMSA-N 481.321 4.239 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587757420 UVVRDJQNZPZWPS-QSKNSHDSSA-N 457.384 4.267 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccc3ccccc3c2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962622531 CBRMISPAJZIPDD-KWMCUTETSA-N 461.558 4.499 0 1 JIAF COc1ccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1OCc1ccccn1 962660258 GGTWXIHLDPHPPR-NAKRPHOHSA-N 469.541 4.405 0 1 JIAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962951322 GHXKHGPHJBQWTR-CYFREDJKSA-N 482.543 4.064 0 1 JIAF C[C@H]1CCCN(C[C@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)C1 963070540 VGMCSTHNBZAPPW-OLVKXDOUSA-N 485.625 4.112 0 1 JIAF COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12c1ccc(F)cc1C[C@H]1CCCN12 963106932 NGOHATLWNPOJFK-COFKYPDJSA-N 488.600 4.211 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12CCc1c(Br)cccc12 963135043 CUYVZHVVMWQUBA-YWZLYKJASA-N 465.369 4.342 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1cc(F)c(F)c(F)c1)c1ccccn1 963155511 YRJAJRRBVUBQFE-MWTRTKDXSA-N 491.491 4.494 0 1 JIAF CCn1nc(C)c([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)c1F 963797655 ZSNQNUCYUOUFDX-XMMPIXPASA-N 490.535 4.206 0 1 JIAF Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1F 1772580729 ZFNZZKVYLDBWRD-UHFFFAOYSA-N 468.606 4.293 0 1 JIAF C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cccc(F)n4)CC3)cc2)[C@H]1CC(=O)O 1772606381 AQJMBKJQZNFQDS-KSSFIOAISA-N 480.462 4.486 0 1 JIAF Cc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(=N)N2)c2cc(C4=CCCOC4)ncc2O3)nc1 1772612379 PCVOAMKYAZLNTI-MHZLTWQESA-N 483.528 4.135 0 1 JIAF CC(=O)Oc1ccc(OCCCN2CCN(c3cccc4sccc34)CC2)c2c1CCC(=O)N2 1772629518 WPVSYMLDMYTFFM-UHFFFAOYSA-N 479.602 4.302 0 1 JIAF N=c1ccc(Cl)c(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)[nH]1 1857592855 VCLZIRZHMACRQP-UHFFFAOYSA-N 467.316 4.005 0 1 JIAF COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(Cl)cc(C)cc4n3C)cc2)CC1 1857609374 CYXDCZRHTDPFSI-OAHLLOKOSA-N 488.993 4.110 0 1 JIAF C[C@H](CCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356345562 USUOYFVGXSARBX-HNIAVMFZSA-N 459.539 4.186 0 1 JIAF CC(=O)OC[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC=C(C)CCC=C(C)CCC=C(C)CC2)[C@@H](O)[C@H](O)[C@H]1O 2356391768 CJUXBFMESPSGKO-PJZCFIFPSA-N 494.669 4.352 0 1 JIAF C[C@]1(O)CCN(Cc2ccc3c(c2)OCO3)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356514862 OTFPWECXZRCFSE-KLJDGLGGSA-N 462.521 4.051 0 1 JIAF CC[C@]1(C2CCN(Cc3ccccc3Cl)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 12028448 MRVZDMKDSISAJS-FQRUVTKNSA-N 483.996 4.093 0 1 JIAF COc1ccc(Cl)cc1N1CCN(CCCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1 13558471 BTWXPULWZUPULT-UHFFFAOYSA-N 493.995 4.234 0 1 JIAF CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)C2)C1 28460897 DSXAGGWSCJPQSH-MOPGFXCFSA-N 494.583 4.336 0 1 JIAF NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2ccc(CP(=O)(O)O)cc2)C1=O 28820341 PFFDNQMJRHMNCU-DEOSSOPVSA-N 491.528 4.246 0 1 JIAF Cc1ccc(C(C(=O)NCCCN2CCC(C(N)=O)(c3ccccc3)CC2)c2ccc(C)cc2)cc1 29389968 HUIYDWXIISSZPP-UHFFFAOYSA-N 483.656 4.461 0 1 JIAF NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)cc3)nc2c1 38453168 ZMHFEOJMVKVVDH-UHFFFAOYSA-N 461.330 4.436 0 1 JIAF NC(=O)c1ccc([C@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1 45255494 DMBTZUSYEJWBSE-SFHLNBCPSA-N 475.467 4.234 0 1 JIAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)c(F)c21 64548531 PFCBMQJUWYAJDO-UHFFFAOYSA-N 451.517 4.343 0 1 JIAF O=C(NCCO)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82210652 FFBCFOMDCPJNFN-LOSJGSFVSA-N 456.627 4.023 0 1 JIAF O[C@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3COc3ccccc32)CC1 84462419 OPZZEUXAPCYJQT-YUDQIZAISA-N 481.596 4.274 0 1 JIAF CC(C)N1CCC(n2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cn2)CC1 95560347 MJCWEXGCJMNQGR-UHFFFAOYSA-N 480.661 4.058 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@H]21 95599324 IUWZBQSANHFIMZ-ANJVHQHFSA-N 456.514 4.170 0 1 JIAF Cc1ccc(F)c(-c2cccc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)[C@@H](O)[C@H](N)C3)n2)c1F 96177673 ZTFPUXVASBKTPG-ZUOFEVOVSA-N 451.517 4.357 0 1 JIAF Cc1ccc(F)c(-c2cccc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)[C@H](O)[C@H](N)C3)n2)c1F 96177674 ZTFPUXVASBKTPG-FNCBLQQISA-N 451.517 4.357 0 1 JIAF COc1ccc(C(OCCNCCC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 96929377 GCIWBLKRYTXLGU-UHFFFAOYSA-N 465.546 4.085 0 1 JIAF C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOC 137890700 UJQBDJHFABZCBZ-UHFFFAOYSA-N 461.291 4.425 0 1 JIAF CCN(Cc1ccc(-c2cc(OCc3ncccc3C(N)=O)c3cccnc3c2)cc1)C(C)=O 147822078 KYYUZKFEBJSGHY-UHFFFAOYSA-N 454.530 4.343 0 1 JIAF CCC(O)(CC)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 201144571 IORTZMGXERGRAP-LJQANCHMSA-N 460.626 4.197 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@@H]2CCCC[C@H]21 586957485 BNJHJTAHXGUGIN-MAZHCROVSA-N 451.474 4.018 0 1 JIAF O=C1CCc2cc3nc([C@@H]4C[C@@H]5CCCC[C@H]5N4S(=O)(=O)c4ccccc4)[nH]c3cc2N1 586962497 XGZLGMKLXWOCRH-USCONSEESA-N 450.564 4.142 0 1 JIAF CCOC(=O)c1ccc2nc(COCC(=O)Nc3ccc4sc(C(=O)OCC)cc4c3)[nH]c2c1 587033744 LKXYVFVNQOGLMV-UHFFFAOYSA-N 481.530 4.286 0 1 JIAF CCOC(=O)Cc1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587158479 YYUUZKWYZKVPJQ-UHFFFAOYSA-N 473.302 4.405 0 1 JIAF CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)([C@H]1CN(Cc3ccccc3)CCO1)CC2=O 587474646 GVVJUSHSTAXOJM-RKPNPULCSA-N 450.579 4.025 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587792676 BYZWIXOELLDPMX-FATZIPQQSA-N 478.358 4.108 0 1 JIAF NC1=C(c2ccccc2)[C@]2(N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c2ccccc21 962632187 ITCFWGAJLRVDKI-HYBUGGRVSA-N 452.432 4.268 0 1 JIAF COCOc1ccc([C@@]2(c3ccccn3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962647098 UPKZUXQTWIGMNJ-IZLXSDGUSA-N 469.541 4.003 0 1 JIAF C[C@@](O)(C[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21)C(F)(F)F 962928093 QUKYITCRVYXLEP-QXAKKESOSA-N 479.373 4.244 0 1 JIAF Cn1cc(C(=O)Oc2ccc([C@@]3(C)N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)cn1 963193003 QBDGCKATAPXNLL-SIKLNZKXSA-N 493.869 4.174 0 1 JIAF C[C@@H]1CN(c2c(Cl)cnc3c(F)cccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857561064 OYUMXOFELPUFIA-OLZOCXBDSA-N 496.896 4.142 0 1 JIAF C[C@@H]1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21 1857753346 DNURQZGRRIHXKJ-MRXNPFEDSA-N 490.562 4.165 0 1 JIAF CCCCCCN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289477 WIBZRTRWQVVQHN-KJJMTIBFSA-N 451.533 4.233 0 1 JIAF CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(N(C)C)cc4)o3)C[C@@H]2C(C)C)CC1 2356320281 SMIJGLWESJLQJA-KYPHJKQUSA-N 479.669 4.364 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)NCc1cccs1 2356321198 VGSDAKZQVYCSIW-VQSORVGOSA-N 497.686 4.389 0 1 JIAF COC(=O)[C@H]1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC[C@@H]1c1cc(OC)c(O)c(OC)c1 2356439484 SIGBUVLRAYETSQ-NIYFSFCBSA-N 492.524 4.322 0 1 JIAF CCCCCC=CC=CC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 2356451946 XMXZQPNIMGCMHC-ZBUKLZCZSA-N 498.660 4.059 0 1 JIAF CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H](O)C[C@H]2[C@@H](C)CCCC(C)C 2356543018 JHOOMRTVCYMNBF-OJDZWQHLSA-N 494.713 4.068 0 1 JIAF CCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)[C@H]1c1cccc(Br)c1 199359431 FLTRNPKKXFXQNK-SFHVURJKSA-N 470.772 4.338 0 3 JIAF O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1 3583268 WUXVBWTZWZFCCU-UHFFFAOYSA-N 486.509 4.232 0 1 JIAF N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(Br)c3)cc3c(O)cccc32)c1 3831880 WYVSCRWJUBTFKJ-UHFFFAOYSA-N 477.362 4.372 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCOc1ccccc1 4044646 RAJDUQXQNZHITA-VPUSJEBWSA-N 473.573 4.438 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 4051884 CFKKMFQVUBGPSI-BGWNEDDSSA-N 479.577 4.303 0 1 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4080916 NLWXUUIDWUPWJR-FYYLOGMGSA-N 460.981 4.095 0 1 JIAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccc(O)nc3)CCCC2)C(=O)O)cc1 13445293 RTCKVCDARJCQAZ-QFIPXVFZSA-N 460.530 4.087 0 1 JIAF CS(=O)(=O)c1ccc(COc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1 13686039 KFLKTGXRCNNVMN-UHFFFAOYSA-N 490.585 4.007 0 1 JIAF COc1cc(NC(=O)C2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)c(C)nn34)CC2)ncn1 20279997 XUXGOKJMDMEXAN-UHFFFAOYSA-N 491.983 4.320 0 1 JIAF COc1cc(O[C@@H](C)C2CCNCC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1 26832364 KQIHKLDDJJWHFE-IBGZPJMESA-N 493.604 4.224 0 1 JIAF CCOC(=O)/C=C1\CC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28003769 RZNQMKRGLQLJKF-HMMYKYKNSA-N 457.534 4.273 0 1 JIAF CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3Cn3ccnc3)CC2)[C@H](c2ccc(Cl)cc2)C1 28959637 NCVYFHYIDHHRRL-IZZNHLLZSA-N 492.067 4.357 0 1 JIAF COc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4[nH]3)C[C@@H]2Cc2ccccc2)cc1 43076484 VBDROVXNVIMRJQ-QHCPKHFHSA-N 453.542 4.272 0 1 JIAF CN(C)CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12 43122556 PWKVECBFGMGWLG-UHFFFAOYSA-N 497.477 4.386 0 1 JIAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CC(c1ccccc1)c1ccccc1 58583542 COIXDGILCMEBAI-DEOSSOPVSA-N 489.524 4.091 0 1 JIAF COc1cc2nc(NCCCCNC(=O)c3ccncc3)nc(NCc3ccccc3)c2cc1OC 82118595 FSQKJQMGDXLYAH-UHFFFAOYSA-N 486.576 4.276 0 1 JIAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccc(F)cc2)c(C)c1 82190974 AQGCUWCFQMRUPU-UHFFFAOYSA-N 459.525 4.189 0 1 JIAF CCCC[C@H](Nc1nc(-c2ccc(O)cc2)cs1)C(=O)NC1CCN(C(=O)OCC)CC1 82194660 DTWBKBZPZPVIPM-IBGZPJMESA-N 460.600 4.224 0 1 JIAF O=C(NCCO)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197471 BUNAUCHQQZUNRJ-RRPNLBNLSA-N 478.633 4.075 0 1 JIAF CN1CC(CCCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)C1 84654964 ZMKZFZRVGGPCLB-FQEVSTJZSA-N 465.377 4.140 0 1 JIAF Cc1ccccc1[C@H](C(=O)NC1CCNCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1 95579249 KRRYVLQONAOZEE-RUZDIDTESA-N 465.594 4.381 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@@H]1C 95688908 XXTDQFHOFKGJNQ-WCJKSRRJSA-N 474.989 4.078 0 1 JIAF CC(C)(C)c1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(OC(F)(F)F)cc2)CC1 103254640 YCFZSDBRCFAZOV-HXUWFJFHSA-N 496.570 4.461 0 1 JIAF Cn1cnc(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1 103279551 HPIGZKVFHXGIAC-UHFFFAOYSA-N 490.007 4.245 0 1 JIAF O=c1n(Cc2ccccc2)c(O)c2n1[C@H](c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2 169717808 YIGQWHLIDGSBIK-RUZDIDTESA-N 451.482 4.156 0 1 JIAF CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](CN2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1 206179175 UNVWTBOGMHPKJM-CWKRKGSWSA-N 455.565 4.047 0 1 JIAF investigational COc1cc(-c2nc(N3CCOCC3)sc2-c2ccnc(NC3CCOCC3)n2)ccc1Cl 230565441 WCJVJFOTWGHYRF-UHFFFAOYSA-N 488.013 4.357 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(Br)ccnc2[nH]1 586936350 LYKMSWJGPCPXIZ-CQSZACIVSA-N 469.430 4.110 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(C[C@@H](N)c3ccc(Br)cc3)nc2c1 586997812 VGSPITZTLJXPDG-CYBMUJFWSA-N 453.134 4.117 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Br)c(F)cc2[nH]1 586999507 DLMJPAMLGFKIMS-UHFFFAOYSA-N 469.108 4.195 0 1 JIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 587168194 VDMCTUWOOYIFKY-UHFFFAOYSA-N 472.567 4.064 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c(S)nc(S)nc2[nH]1 587222439 YILUDDGRSJBTAV-CYBMUJFWSA-N 475.596 4.020 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344229 LSUWRZSHGVRBCY-CKOJHNACSA-N 475.516 4.324 0 1 JIAF CCOC(=O)C[C@]1(Cc2cc(F)c(Cl)nc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587425543 DURCSFAYQIVFLE-ASSNKEHSSA-N 454.281 4.218 0 1 JIAF CCOC(=O)c1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587577751 LMXARHZDYTUJGQ-GJZUVCINSA-N 461.470 4.318 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(I)ccnc2N(C)C)N1 587737855 HTUMFHXZAWHBKR-XXFAHNHDSA-N 490.158 4.277 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(N)ccc(N)c12 587749049 ZZBWRJDGJIWODB-RULNZOCKSA-N 452.327 4.123 0 1 JIAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1O[C@@H]1[C@H](C(=O)O)[C@H]21 653829419 YQVJDUNPTRCCKN-NOXKZRLVSA-N 479.617 4.166 0 1 JIAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1OCc1cccnc1 962999251 UNLLBFFBHFTPAM-JTSKRJEESA-N 460.864 4.289 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2[C@H]1CCO[C@H]1c1ccnn1C 963863210 QOTRLBJNZNKMHH-NNYHOXTNSA-N 455.555 4.184 0 1 JIAF C[C@@H](NC(=O)c1ccc(-c2cc(C3CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1 1772613364 UZJMIMKZUQYUIP-CYBMUJFWSA-N 471.529 4.381 0 1 JIAF CCOc1ccc2sc(S(C)(=O)=O)nc2c1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 1772644328 KOJNRSUCGQIHIW-UHFFFAOYSA-N 481.404 4.206 0 1 JIAF COc1cc(N(Cc2ccc(F)c(Cl)c2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772652071 LBXDHNIMLOJYEX-CABCVRRESA-N 450.869 4.342 0 1 JIAF COc1ccc(OCCCn2cc(CN3CCC4(CC3)OCCO4)c3ccc(OC)cc32)cc1 1857629037 RQDUWJXLLYHUTL-UHFFFAOYSA-N 466.578 4.467 0 1 JIAF COc1ccc([C@@H](C(=O)Nc2ccc3c(c2)CCC3(C)C)N(C)C(=O)c2ccc(O)nc2)cc1 1857646111 HBPLCOVCXZOVDN-DEOSSOPVSA-N 459.546 4.472 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4080999 BKEBUXBLSJCIJF-QQKQFIJSSA-N 481.955 4.487 0 1 JIAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12 5434004 RITKOLGARUNDDU-MTQWCTHYSA-N 478.471 4.348 0 1 JIAF biogenic COc1ccc(NCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(C)c2)cc1 14971331 JRASGERRYJAWSH-DEOSSOPVSA-N 465.981 4.226 0 1 JIAF COCCNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951794 KOTIZNKRVDGKNU-UHFFFAOYSA-N 456.449 4.326 0 1 JIAF COC(=O)N1CCO[C@@H](C(=O)N2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 29126056 KWKVHXIUGUDCNC-XMMPIXPASA-N 492.551 4.056 0 1 JIAF COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)s1 45228585 DRMKPTYTYBFERT-UHFFFAOYSA-N 485.675 4.086 0 1 JIAF CC(C)C[C@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1 45320127 YNWHHFASVBQOBN-GOTSBHOMSA-N 470.577 4.428 0 1 JIAF COc1ccc([C@H]2C(=O)[C@@H](c3ccc4c(c3)CCCC4)N=C3SCCC(=O)N32)cc1OC 49088234 CPYWLBNHFYMKHP-PKTZIBPZSA-N 450.560 4.269 0 1 JIAF CCSCCCCCCCCCCCC(=O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 71329677 ODYCTCCVMSDWFE-LEWJYISDSA-N 466.644 4.496 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C)cs1 82088015 SBXKAOQCTSIOKZ-RBBKRZOGSA-N 493.629 4.187 0 1 JIAF COc1cc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CCCN2CCCC2=O)ccc1O 82179114 KSVRQDJUICTBIM-UHFFFAOYSA-N 486.576 4.141 0 1 JIAF COc1cc(/C=C2/C(C)=C(CC(=O)NCCN(C)C)c3cc(F)ccc32)cc(OC)c1OC 84733921 GGTZTJUQKGMTBK-JAIQZWGSSA-N 454.542 4.247 0 1 JIAF COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@@H](C)C2)ccc1Cl 95584769 AVNJJXHDGSMSJP-NSHDSACASA-N 465.303 4.263 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1 95701186 KHGWYQNTVNQZQS-YPCDYVTLSA-N 463.622 4.391 0 1 JIAF COc1ccc(OC)c2c1NC(=O)/C2=C/c1cccc(/C=C2/C(=O)Nc3c(OC)ccc(OC)c32)n1 100103589 FUWNKRNQKNXYTP-UNZYHPAISA-N 485.496 4.101 0 1 JIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1ccccc1F)C2 102070935 KYMTURMJKPIJCE-XEKQOVJPSA-N 466.460 4.197 0 1 JIAF CC[C@@H](Nc1nc2c(c(=O)n1OC)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1 113827567 RSMACJLDIQWSPI-HXUWFJFHSA-N 487.387 4.370 0 1 JIAF CC[C@H](C)Cn1c(-c2c(F)cc(OCCCNC)cc2F)c(Cl)nc(-n2cccn2)c1=O 138957115 IISRPPBQIZEFCC-AWEZNQCLSA-N 465.932 4.062 0 1 JIAF C[C@@H]1c2nnc(-c3csc(N(C)C)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1 142928177 FFFWLCPVZQDKGV-CQSZACIVSA-N 450.593 4.413 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1CCc3ccccc3O1)CC2 144248475 GKGIKDVRODPPSJ-AREMUKBSSA-N 475.516 4.407 0 1 JIAF O=C(CCc1ccccc1)N1CC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166796806 KYZSMKFJIHPMQC-VWLOTQADSA-N 456.546 4.242 0 1 JIAF CCCOc1ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(=C2C)[C@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)O)cc1 169350256 OPAVMHJWUNJMLZ-DERNTEBHSA-N 454.563 4.459 0 1 JIAF COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1 169352870 DJDJKAVIQKSVPS-UHFFFAOYSA-N 467.497 4.213 0 1 JIAF CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)cc(N(CC)C2CCN(C)CC2)c1C 205784193 COKYRVNIWHYRPM-UHFFFAOYSA-N 473.061 4.448 0 1 JIAF CC(C)(C)OC(=O)N1C(=O)[C@@H]2CC#CC=CC#C[C@@H](OC(=O)CCc3cccc4ccccc34)[C@H]21 254088537 MYMFSBGBDBDIGO-MZKUHISZSA-N 469.537 4.413 0 1 JIAF C/C=C(\C(C)C)[C@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257411331 DXUFRIYNOOTWEO-LIKMTWOISA-N 476.698 4.116 0 1 JIAF endogenous,in-man Cc1cc(-c2n[nH]c3cc(NC(=O)NCC4(Nc5ccccc5)CCOCC4)ncc23)ccn1 261179379 VRZQERZEBYKTEU-UHFFFAOYSA-N 457.538 4.111 0 1 JIAF Cc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)COP(=O)(O)O)cc2C)cc1 299840687 YPIPRFGJCQAHLE-XMMPIXPASA-N 463.511 4.161 0 1 JIAF CSCCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCSC)[C@H]1c1ccc(O)cc1 299845336 PWTOWLSLHHODKW-CHDDOINTSA-N 476.616 4.024 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(C(F)(F)F)ncc2[nH]1 586935813 JADZIIBYTSFRHN-ZDUSSCGKSA-N 458.531 4.366 0 1 JIAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 586963916 RZTDOGDEJPJGRQ-LJQANCHMSA-N 485.591 4.420 0 1 JIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2c(F)cnc(Cl)c2[nH]1 586978312 NYBKFSMMUSIRBK-VIFPVBQESA-N 464.520 4.224 0 1 JIAF N[C@@]1(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)C[C@H]1c1ccccc1F 587154231 MUXFDUGRZOZIAI-JTSKRJEESA-N 456.930 4.498 0 1 JIAF O=C(N[C@H](Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C(=O)O)OCc1ccccc1 587202766 LIBLULUYODTXDQ-CQSZACIVSA-N 457.792 4.037 0 1 JIAF O=C(O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587546591 OXJOPSNXZAELPS-WMZHIEFXSA-N 481.254 4.373 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccnc3SC)c(=O)c3ccccc23)c(O)c1 587669304 HWUIJIDZBUNUAG-UHFFFAOYSA-N 460.559 4.421 0 1 JIAF CC(=O)Nc1sc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C(=O)O 587841770 CKENGHPUUWYAID-WPCRTTGESA-N 455.349 4.412 0 1 JIAF COc1ccc(-c2cccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c2C)c(OC)c1 587931138 QZHVZMLWXOOIFD-UHFFFAOYSA-N 451.548 4.473 0 1 JIAF COc1ccc([C@@H](O)[C@@H](C)c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cc1 587937835 QOCFCLFSYMYGDY-CMJOXMDJSA-N 467.547 4.218 0 1 JIAF Cc1ccnc2c1CCN[C@@]2(c1cccc(CN2CCOCC2)c1)c1cc(F)c(F)c(F)c1 963094537 YITPVDAFBXOVFE-SANMLTNESA-N 453.508 4.077 0 1 JIAF CC(=O)O[C@@H]1[C@H](C)C=CC(C)(C)C(=O)C[C@H](O)C(C)=C[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]21O 2356604756 FXSRXIVXXGEOIQ-SGKIBOFISA-N 498.616 4.029 0 1 JIAF COC(=O)[C@H](O)[C@@H]1C(C)(C)C[C@H]2C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O 2356692468 XAZOKOWJEAPZOT-ZPMSMAQJSA-N 470.562 4.012 0 1 JIAF CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1 2356695284 ATWQWAIJXVJUND-LJHZAKNHSA-N 488.709 4.264 0 1 JIAF O=C(NCCOc1ccccc1Cl)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O 36382291 UTLYGFWYDWALIM-UHFFFAOYSA-N 476.337 4.179 0 3 JIAF COC(=O)[C@@]12CCCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)N1CCC(c2ccccc2)CC1 203468985 MAIFLRLPNCHYNH-AJTFRIOCSA-N 450.579 4.022 0 3 JIAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 2491543 YPWJNYGXPGIQTG-AREMUKBSSA-N 491.632 4.470 0 1 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049119 YTFSKZDCRAQDIH-CTNGQTDRSA-N 462.363 4.138 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1 4296265 PEJGUFBFWLVNBY-XNMGPUDCSA-N 490.556 4.172 0 1 JIAF CC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1 13443656 UEKNCACYTQCRSI-RCXJIHSJSA-N 451.611 4.495 0 1 JIAF in-vitro Cn1cc(C2=C(c3cn(CCCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21 13451604 HPYZDMGHSZUKPM-UHFFFAOYSA-N 485.613 4.497 0 1 JIAF CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N)c2)N=C(c2ccccc2)c2ccccc21 13760936 BCKBRPCMBQSENO-VWLOTQADSA-N 483.572 4.216 0 1 JIAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cc4[nH]c(=O)[nH]c4cc3Cl)c(Cl)c2)CC1 13862561 MGQXQCUUTIULTG-HWKANZROSA-N 491.400 4.018 0 1 JIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N32)c(OC)c1 15953549 QMPLYLVKBVFWIO-YIXXDRMTSA-N 473.573 4.203 0 1 JIAF biogenic COc1ccc(S(=O)(=O)Nc2cncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1 16954553 GLQPDZZPLONCPV-UHFFFAOYSA-N 451.426 4.162 0 1 JIAF CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)cc(-c2nnnn2C)c1 28128795 PPCVIXMOSZTHMR-FQEVSTJZSA-N 482.032 4.169 0 1 JIAF CC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1 28824073 JENSGQYXSBODTJ-WEWMWRJBSA-N 497.083 4.215 0 1 JIAF CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 34145349 NQLZPTUXEBCYSY-ZKNIRDGJSA-N 493.648 4.148 0 1 JIAF COc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@@H](c2ccc(C)cc2)C1 95583534 GAQOPPHCOUGVAR-JOCHJYFZSA-N 489.553 4.113 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95679889 BUUYOOGARHUGOJ-UDCNLSRBSA-N 497.611 4.294 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@H](OC)CN(C)C2=O 95687184 OMEUATMRNSVHPN-XGHQBKJUSA-N 487.563 4.184 0 1 JIAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccc1 95702239 VJIXGHFEJSVHCN-OREGWCPLSA-N 494.657 4.254 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(Cc2cccnc2)CC1 95796680 DHJIUPKAKMQMKH-HSZRJFAPSA-N 489.645 4.111 0 1 JIAF CCc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 102769440 KATZSHWHKUVQGK-ICSRJNTNSA-N 472.545 4.377 0 1 JIAF CCc1ccc(Cc2ccc(Oc3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)cc2)cc1 103297374 WAKMHBIFKMXZJM-SANMLTNESA-N 485.517 4.364 0 1 JIAF Cc1cccc(-c2[nH]c(CNc3cccc(CN(C)C)c3F)nc2-c2ccc3ncnn3c2)n1 113392058 IUSLOEXUZXRHRH-UHFFFAOYSA-N 456.529 4.303 0 1 JIAF CCN(CCn1ccc(-c2cccc(C(F)(F)F)n2)n1)C(=O)c1cc(C)ccc1-n1nccn1 143659612 DKBOAJNCHBGHRQ-UHFFFAOYSA-N 469.471 4.015 0 1 JIAF CCN(CC)CCCN1C(=O)[C@@H](CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169319123 YNLFAWFVEUHUFQ-SANMLTNESA-N 476.665 4.166 0 1 JIAF C[C@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@@H]3[C@@H](C)CO[C@@]3(C)O5)C[C@@H]3[C@@H](C)CO[C@@]3(C)O4)C[C@@H]12 169345875 HFZTVRRNBDAJIS-RSYGQOLYSA-N 456.579 4.487 0 1 JIAF Cc1cc(CC(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(OC(C)C)c4)C3)cc2)on1 169709453 WEPQYCUBEWCQTM-WMZHIEFXSA-N 464.566 4.243 0 1 JIAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cccc(F)c3)ccc2=O)c1 206890015 OFHOOJMOEHCOBA-UHFFFAOYSA-N 453.518 4.065 0 1 JIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)cc2C(F)(F)F)no1 221669548 UXGRUBLQGMQKGE-IMSIIYSGSA-N 498.849 4.078 0 1 JIAF COC(=O)C1=C(C)[C@H](O)[C@H](C)[C@](C)(c2cc(OC)c(C)c(OC)c2COc2ccccc2)O1 254014711 ZWIMXBHOTBFAPZ-VAQYAFAPSA-N 456.535 4.281 0 1 JIAF CN(C)CCOc1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959985 MBIMMMRITMFANL-DKLXNKCPSA-N 468.623 4.198 0 1 JIAF COC(=O)c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2n1 587088371 LTAYBJHKSDCLEE-IVBXAVHNSA-N 488.375 4.146 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc(F)cc1 587171422 ZMKRTNHTZGFEFE-MRXNPFEDSA-N 451.310 4.472 0 1 JIAF O=S(=O)(c1ccc2nc(-c3cc(I)ccc3F)[nH]c2c1)C(F)(F)F 587182536 KKEOMPKMJKVBRK-UHFFFAOYSA-N 470.185 4.267 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](N)CCCNC(=O)OCc3ccccc3)nc2c1 587260203 SRXPKDVZRUJGDK-KRWDZBQOSA-N 489.370 4.209 0 1 JIAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OS(=O)(=O)c1ccc(C)cc1 587408771 INIUJFLTASKXRH-QFIPXVFZSA-N 453.516 4.368 0 1 JIAF CCCc1c(O)ccc2c1O[C@](CN1CCOCC1)(c1ccc(Br)cc1)CC2=O 587458311 RQKHCSKWWVRSAU-HSZRJFAPSA-N 460.368 4.300 0 1 JIAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608747 SMPKKMGYWXAEIY-RDGATRHJSA-N 466.511 4.022 0 1 JIAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1N1C(=O)c2ccccc2N/C1=C/N1CCOCC1 587623811 QEMCLDJFFTUCKA-UNOMPAQXSA-N 493.365 4.319 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccccc3O)c(=O)c3ccccc23)c(O)c1 587667988 WXVMLISUEJVXAO-UHFFFAOYSA-N 459.502 4.040 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2C 587684268 PCRNRUQJHPOMHQ-DGIBIBHMSA-N 468.164 4.413 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCC(C(N)=O)CC2)(c2ccc(Cl)cc2)N1 587705220 XQLPRZLTLMEKNJ-QKFKETGDSA-N 494.836 4.217 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2CN(C(=O)OCc3ccccc3)CCO2)N1 587765786 DJYNRNYLNOTPAT-VVWXKSFDSA-N 477.374 4.375 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)[C@H](CN1CCOCC1)CC2 587775716 UCPJJIHPVHZDCJ-LCAJTWGOSA-N 490.461 4.460 0 1 JIAF CCCC/C=C\c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 587965262 ITTPSFAWKNGRHN-RAXLEYEMSA-N 465.579 4.365 0 1 JIAF COCCNC(=O)COc1ccc(Cl)cc1[C@@H]1c2ccsc2CCN1Cc1ccco1 962700944 CLMQDGCRPQVTSI-QHCPKHFHSA-N 460.983 4.284 0 1 JIAF COc1ccc([C@H]2NCCc3nc4ccccn4c32)cc1Cn1nc(C)c(Br)c1C 962988380 YEGGPOIRJIAHLZ-JOCHJYFZSA-N 466.383 4.202 0 1 JIAF COc1cccc2c3c(cnc12)CCN[C@]3(COc1ccccc1C(N)=O)c1ccc(Cl)cc1 963057147 LSDUTIKWDZJCFO-HHHXNRCGSA-N 473.960 4.464 0 1 JIAF COc1cccc([C@H]2NC(=O)N(C)C3=C2[C@]2(CC(C)(C)C3)NCCc3c(C(=O)O)cccc32)c1 963127962 YUNDVLNTUOPQIQ-YIXXDRMTSA-N 461.562 4.205 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1ccccc1-n1ccnc1)N(C(=O)c1ccccc1N)CC2 963145122 WIQFYQGACRKKKS-RUZDIDTESA-N 454.530 4.260 0 1 JIAF Cc1nn2cc(Br)cnc2c1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199094 PCFFWCBGUZQHQX-HIFRSBDPSA-N 489.679 4.161 0 1 JIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C[C@@H](c2ccccc2)Cc2nc(O)c(C(=O)O)cc21 963634644 LBFHKXRBUMFGNO-MCGQKYITSA-N 460.530 4.010 0 1 JIAF Cc1ncccc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1 1772603984 RHTUGXZVEDVINH-QGZVFWFLSA-N 474.895 4.443 0 1 JIAF CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2C(F)(F)F)cc1Cl 1857559948 PLXBSTRGZKRICB-UHFFFAOYSA-N 450.866 4.145 0 1 JIAF O=C(Cc1ccc(O)cc1)N1CCc2nc(=NCc3cccc(Oc4ccccc4)c3)[nH]cc2C1 1857620164 ATTDFGGFFRPVNW-UHFFFAOYSA-N 466.541 4.136 0 1 JIAF CC(C)[C@@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@@H](O)[C@H]5[C@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O)C1=O 2356598040 CZSDSCGXOOKZPH-YTDHPKRESA-N 472.714 4.228 0 1 JIAF CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12 95566470 ZOLHXKTXMSLKPA-NAKRPHOHSA-N 457.526 4.458 0 3 JIAF COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)c1 760620 JSJCUUWABHDIAH-ISKFKSNPSA-N 480.605 4.250 0 1 JIAF COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N(C)C)cc1OC 4081375 QZBIGGRXTWEOJV-HKUYNNGSSA-N 467.747 4.300 0 1 JIAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4211439 MKYZKAFPJXTPKF-GGPKGHCWSA-N 464.324 4.009 0 1 JIAF CCC(=O)O[C@@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 8035326 CBGUOGMQLZIXBE-KYKNNNSFSA-N 466.977 4.103 0 1 JIAF CCNC(=O)Nc1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1 13487923 GQKNIAQETLRCON-QGZVFWFLSA-N 494.445 4.434 0 1 JIAF O=C(Cc1nc(-c2ccccc2)cs1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 49035004 FEZCEVIDMRCUGC-DEOSSOPVSA-N 458.587 4.252 0 1 JIAF COc1cc2nc(NCCCCNC(=O)c3ccoc3)nc(NCCCOC(C)C)c2cc1OC 82118477 KOZBXABDNFHZMJ-UHFFFAOYSA-N 485.585 4.089 0 1 JIAF CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 82197893 KUTMUEYCVNCJLI-RMBNGAEESA-N 490.648 4.136 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F 82197957 KNOOBSMSUKTLDR-OQZHRRPUSA-N 452.570 4.070 0 1 JIAF Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccccc1F 95553044 BWYYUEAWOUXJOU-UHFFFAOYSA-N 488.342 4.433 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95686853 JUZVPPUEGZDEJT-BCQCSXDESA-N 495.664 4.474 0 1 JIAF CCCCN(CCOC)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 96172552 MEGOMJCMYZHUER-UHFFFAOYSA-N 463.600 4.488 0 1 JIAF COc1ccccc1[C@@H]1c2c(C(C)(CO)CO)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1 117671595 OWILRKBPDYZTKU-HSZRJFAPSA-N 475.570 4.139 0 1 JIAF Cc1cc(-c2n[nH]c3c2CN(C(=O)N[C@@H]2CCCN(Cc4c(C)cccc4C)C2)CC3)ccn1 144503082 BMLDNUUXMVAJJN-JOCHJYFZSA-N 458.610 4.129 0 1 JIAF CC(=O)O[C@@H]1CO[C@@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)[C@@H](O)[C@@H]1O 148334649 GKCBYTVPJRUVKI-ZYZSZRIASA-N 474.594 4.160 0 1 JIAF CCCC[C@H]1O[P@](=O)(OC[C@@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 169371775 JGMQXPSFUSTZBV-FFTFGKFVSA-N 482.857 4.417 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OC(C)C)cc2)no1 169695756 PRVMAFALULOHPT-FCHUYYIVSA-N 461.518 4.331 0 1 JIAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696340 QTJOJPURCJCXBX-RPWUZVMVSA-N 476.529 4.174 0 1 JIAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2Cl)n1 169707133 LXTBALMPHLOOLI-DOMZBBRYSA-N 478.858 4.412 0 1 JIAF O=S1(=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 205785110 VZQNNQDJKLMOCJ-UHFFFAOYSA-N 474.373 4.024 0 1 JIAF CCCCC[C@@H](/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O 299827702 QPHCOPYVQIDEHH-KYASNPEHSA-N 452.588 4.273 0 1 JIAF CN(C)Cc1cccn1-c1cc(F)c(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1 299856664 DBYBALHZXMMARQ-HNNXBMFYSA-N 494.951 4.287 0 1 JIAF CSc1sc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920422 QBUTYFWDHKGDNR-UHFFFAOYSA-N 494.085 4.099 0 1 JIAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)C(C)C 586933709 WOWYWTXNJFQPIA-FQEVSTJZSA-N 499.058 4.434 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(Br)nc2[nH]1 586956680 SAFPGAWJDRBIBD-UHFFFAOYSA-N 485.363 4.147 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(C[C@H](NC(C)=O)c3ccc(Br)cc3)nc2c1 586984993 KECXYTYWQUBWLV-HNNXBMFYSA-N 495.171 4.294 0 1 JIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(C)cnc(Cl)c4[nH]3)ccc2s1 587035052 NIHJJWDALWKXJQ-UHFFFAOYSA-N 458.927 4.466 0 1 JIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1C 587166020 QFDODNHSIYTBRH-UHFFFAOYSA-N 498.580 4.149 0 1 JIAF COC(=O)c1ccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587333798 IFLJMYZLVAOXRR-JYFHCDHNSA-N 463.461 4.464 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCN2CCOCC2)c(Cl)c1 587541901 GRAMJSNZWOVUFS-JYFHCDHNSA-N 481.932 4.460 0 1 JIAF O=C(O)[C@H](c1ccc(F)cc1)N1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587568056 CNEZMNKDOXYIOA-VXKWHMMOSA-N 463.461 4.153 0 1 JIAF CC(C)(C)OC(=O)C[C@H]1C[C@@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)OC(C)(C)O1 587609198 MWKSVROFPLQEIM-NJYRPOOBSA-N 470.518 4.364 0 1 JIAF O=C(CCN1CCN(c2ccccc2)CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655893 CZBZYZZKBRNSFY-UHFFFAOYSA-N 474.511 4.194 0 1 JIAF CCOc1ccc(-c2nn(-c3ccc(Cn4cncn4)cc3)c(=O)c3ccccc23)cc1OCC 587670224 QJJJBTSJGVTXQA-UHFFFAOYSA-N 467.529 4.490 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(CCC(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587709225 JMQLLPFSPQOBCS-WYRIXSBYSA-N 498.311 4.403 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)c(N)c12 587744706 IDCXDBIDEBKZEP-BUBHHJDNSA-N 481.321 4.239 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCC(=O)N3CCCC3)cc2)N1 587769631 YSEDWAIRXOZGBH-WNSKOXEYSA-N 461.375 4.387 0 1 JIAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 587784520 IDWQSNQWNWQXKO-QWRGUYRKSA-N 451.118 4.426 0 1 JIAF CC(=O)c1sc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)nc1C 653773207 VANVDBDNIVMFKN-UHFFFAOYSA-N 486.601 4.025 0 1 JIAF C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962665917 LPTRWUJLERZVKB-CXAHNHKCSA-N 453.583 4.196 0 1 JIAF O=C1c2ccccc2[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)c2ccc3[nH]c(-c4ccncc4)nc3c21 962906883 RGWLJKOUPPDEJH-ZTOMLWHTSA-N 490.494 4.199 0 1 JIAF COC1=c2c([nH]c3ccccc23)=C2CCC[C@@H](c3ncc(OC)c4c3[nH]c3ccccc34)N2C1 2356867922 WXLVGAQLMUCRCZ-NRFANRHFSA-N 450.542 4.310 0 1 JIAF CC[C@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(Br)ccc1OC 773561 AOOAYVYMGZOMHM-HNNXBMFYSA-N 463.303 4.420 0 1 JIAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2ccccc2F)c1 790311 MAYCGXQFYCCYSD-DHLKQENFSA-N 498.595 4.339 0 1 JIAF O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 14959454 NBJDYXUVUUDMDA-JOCHJYFZSA-N 481.587 4.380 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N23)c(OC)c1 15953548 QMPLYLVKBVFWIO-KCWPFWIISA-N 473.573 4.203 0 1 JIAF biogenic C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(Cl)cc1 40954796 BSGGZEUVJPHPOY-AWEZNQCLSA-N 491.817 4.201 0 1 JIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCCO)cc1CC2 45369085 CJJCGLIJKQVIML-UHFFFAOYSA-N 456.502 4.112 0 1 JIAF COCCc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 72182515 JSFPIKWBDVQMEC-HSZRJFAPSA-N 472.029 4.262 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@H]3C(=O)N[C@@H](C)CO)ccc2c1 82208764 KQJSVTXTVPXFDH-GQHLQYEBSA-N 496.648 4.015 0 1 JIAF CC1=C(CC(=O)NCCN2CCCC2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 84741290 OBQGGXDFIRODIY-BVUBACSVSA-N 452.595 4.493 0 1 JIAF CCC[C@H](Nc1ccc(-n2cc(-c3ccccc3)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cn1 96170528 GCDNKUUGUKGPJA-DEOSSOPVSA-N 484.560 4.487 0 1 JIAF CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(OC)cc2)c1C(=O)OCC 96928591 IJDZDULLNMSNCR-UHFFFAOYSA-N 462.458 4.008 0 1 JIAF CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(O)c3nc-2c1O)C(=O)C(F)(F)F 100729453 QBDNLKBBUVVEAO-HXUWFJFHSA-N 485.462 4.492 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CC1)[C@@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CCC1)[C@H]2O5 101742423 XFRNOGTUYKDYFW-WKYUEOISSA-N 465.634 4.168 0 1 JIAF CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C(C)(C)C)C(=O)[C@H]24)cc1 102148635 NNWNHKGYQAUGQH-NLKORSOMSA-N 493.648 4.147 0 1 JIAF CCc1nc(-c2ccc(N3CCN([C@H](C(=O)N(CC)CC)c4ccccc4)CC3)c(F)c2)no1 103225253 KJSOWVCTOYFDJE-DEOSSOPVSA-N 465.573 4.170 0 1 JIAF C[C@@]1(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1 113656745 XXUKTXRJOFQHLP-ZWKOTPCHSA-N 489.267 4.159 0 1 JIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)CC3)cc12 118747681 USDXESLWXNWPPR-DEOSSOPVSA-N 467.451 4.212 0 1 JIAF CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c2c(N)ncnc21 147151495 RPNUUULYRBUSBJ-UHFFFAOYSA-N 451.437 4.143 0 1 JIAF in-vitro Cc1c(-c2ccnc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc([S@](C)=O)cc2)cn1C(C)C 148794319 GCODXECCJMIYMS-UUWRZZSWSA-N 491.535 4.486 0 1 JIAF CC(C)(C)C[C@H]1N[C@@H](C(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 167429559 WEIZOSMFIYTLEC-WKUQZLKGSA-N 464.368 4.368 0 1 JIAF CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@@H](O)[C@@H](C)C/C=C\Cc2ccc(F)c(O)c2C(=O)O1 169290357 UZYHYMLJNHZVAQ-IKJLZXBGSA-N 457.542 4.489 0 1 JIAF COc1ccc(CCNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1OC 203003739 KGJYLLIENQJACT-UHFFFAOYSA-N 459.348 4.255 0 1 JIAF COc1cc(C(F)F)c(OC)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225090992 YOYGYQMHQKVKSB-UHFFFAOYSA-N 472.473 4.447 0 1 JIAF CN(C[C@H]1CCCO1)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225137945 APHVNLHHZIVXOW-DZGCQCFKSA-N 495.630 4.080 0 1 JIAF CN[C@@H]1[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)C[C@H]1OC 255273485 VPLNNEMLBWLRFQ-CBGZDKASSA-N 491.713 4.472 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1cc(Cl)c(O)c(OC)c1 299880234 LYOOZKPCNXHLBO-IZBXPWSOSA-N 477.941 4.459 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587141724 VJJGVHNWTVEFPZ-QFIPXVFZSA-N 495.020 4.253 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2c(Br)ccc(Br)c2[nH]1 587232521 YJFOFZSTRZTCGL-QWRGUYRKSA-N 459.182 4.124 0 1 JIAF COC(CNC(=O)c1[nH]c(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C)OC 587351190 ZCMUPPULFPGSSD-HOFKKMOUSA-N 496.535 4.099 0 1 JIAF CC1(C)OC(=O)C([C@]2(C3CCCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)O1 587357697 VGMVUUPBIYIDHY-FQRUVTKNSA-N 468.477 4.272 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1 587607677 NCOASCSBQNIPON-RDGATRHJSA-N 477.494 4.263 0 1 JIAF CC(C)C[C@@H](N)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 653795764 FIEAYJWHCAUPAM-HSZRJFAPSA-N 499.619 4.405 0 1 JIAF CC(=O)N1CCC([C@@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CC1 962984919 ABLJZLLJAQUXGW-WMZHIEFXSA-N 483.342 4.373 0 1 JIAF O=C(O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1O 963020567 QBALQKOKTWXYIW-REWPJTCUSA-N 490.899 4.466 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@@](CSc3nc(O)cc(C(F)(F)F)n3)(C(C)(C)C)c3cccc1c32 963022477 JJTDXKOGYBOSMZ-XUSGNXJCSA-N 466.529 4.288 0 1 JIAF COc1cc2c(cc1OC)[C@](C)(c1cccc(OC)c1OC)N(C(=O)c1ccccc1N)CC2 963133388 BSXSFBNHHKZEKE-MHZLTWQESA-N 462.546 4.265 0 1 JIAF COc1cc(C(=O)N2C[C@@H]3CCN3C(=O)[C@@H]2C)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772610325 QDPUMLWGBPJVGR-IXDGSTSKSA-N 486.931 4.058 0 1 JIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](N)C2)cn1 1772624885 CDISOBVGWDRFLK-QGZVFWFLSA-N 457.456 4.140 0 1 JIAF CC(C)c1ccc(-c2ccc(NC3CCN(C(=O)CCCCCN)CC3)c(C(N)=O)c2)cc1 1857746099 NQKJFRZYNATPPA-UHFFFAOYSA-N 450.627 4.498 0 1 JIAF CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)c(F)cc2c1=O 1911585648 WWEUGIOVQAZMLZ-DHZHZOJOSA-N 489.547 4.014 0 1 JIAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2cccs2)cc1 2356289114 PSCDWEKWKQIVAI-RQTOMXEWSA-N 468.550 4.033 0 1 JIAF COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]2[C@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@@H]12 2356560989 MGCOJCARLWDEQN-ITTUMRLJSA-N 457.482 4.497 0 1 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)cc(OC)c1 772463 PFVHAFXYUFRBSZ-FYYLOGMGSA-N 454.910 4.401 0 1 JIAF O=c1cc(CO)oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 2007426 RHEDVRGGTUGTPR-UHFFFAOYSA-N 452.482 4.214 0 1 JIAF CCOc1cc2c(cc1OCC)[C@@H](CC(=O)OC)N(C(=O)Nc1cc(OC)ccc1OC)CC2 8609221 IQRWGISUYXVVEJ-HXUWFJFHSA-N 472.538 4.196 0 1 JIAF CCN1c2ncc(CCOc3ccc(C(=O)O)cc3Br)cc2C(=O)N(C)c2cccnc21 13671796 MDBXLJUIYJLGLV-UHFFFAOYSA-N 497.349 4.307 0 1 JIAF CS(=O)(=O)c1ccc(N(Cc2nccs2)C(=O)Nc2ncc(Br)s2)cc1 28135843 TWVQYQAHUUFQOU-UHFFFAOYSA-N 473.399 4.004 0 1 JIAF CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@H]1CC(=O)O 29052721 VCZASWFGPQFOFT-ZDUSSCGKSA-N 463.914 4.420 0 1 JIAF NC(=S)N1N=C(c2ccccc2)C[C@H]1c1ccc([C@H]2CC(c3ccccc3)=NN2C(N)=S)cc1 40872294 NNKTVTOSMHRGBR-PSWAGMNNSA-N 484.654 4.476 0 1 JIAF O=S(=O)(c1cccc2ccccc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1 45367632 AHYJMKNQHZIKJN-UHFFFAOYSA-N 463.647 4.453 0 1 JIAF O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 49033752 VJOZJBFMGBVMBJ-NNKZLPCBSA-N 468.981 4.493 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1c(-c2ccccc2)noc1C 82198810 QVJYVJFEYZZGKD-GOTSBHOMSA-N 485.625 4.373 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 82210237 MRJBHBNPZJCBDB-GGAORHGYSA-N 491.698 4.307 0 1 JIAF COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc4c(c2)CCC(C)(C)O4)C3)cc1 84651961 MJODGRKFDBUWCB-UHFFFAOYSA-N 464.606 4.302 0 1 JIAF COc1ccc(C(=O)Cn2cc(CNC(=O)CCN3c4ccccc4Sc4ccccc43)nn2)cc1 84757547 DERBQBSSNWKSDQ-UHFFFAOYSA-N 499.596 4.479 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)C1 86027531 SPCSEMLFKVZFJN-SPNHSCGESA-N 490.725 4.055 0 1 JIAF in-man O=C1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)C1 95572102 WBQXXEXQCBWJEJ-OWOJBTEDSA-N 486.572 4.144 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95864786 FZYPJVOXNKMGKY-DGUDUIIESA-N 497.611 4.180 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1Cl)CC31CCN(C(C)=O)CC1 95868530 CSRFOKZJKVIBOC-XMMPIXPASA-N 482.024 4.270 0 1 JIAF NS(=O)(=O)c1ccc2nc(-n3nc(C(F)(F)F)cc3-c3ccc(Cl)cc3)sc2c1 103205203 VOOPQTWXJLBSLD-UHFFFAOYSA-N 458.874 4.469 0 1 JIAF O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2cccc(C(F)(F)F)c2)s1 114603729 XNXVBFHLTSQKDC-UHFFFAOYSA-N 451.455 4.415 0 1 JIAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2cccc(Cl)c2)[C@H](C(=O)O)C=N1 169727755 GMLOJRQUIGOZQC-DSJULSIBSA-N 469.921 4.338 0 1 JIAF Cn1nccc1[C@@H](NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)c1ccc(Cl)c(F)c1 205064825 PNRPBFOYWPTEDN-QHCPKHFHSA-N 494.958 4.266 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299878175 IMPSESDVVNSAHW-CEWLAPEOSA-N 494.430 4.257 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc([C@H](N)N=O)cc3[nH]1)C(=O)OC2 586914988 DVVFAVDZMVCCEQ-LWWUFZSGSA-N 450.495 4.101 0 1 JIAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586951796 ZZAZROMRHGWKPL-UHFFFAOYSA-N 471.280 4.027 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncc(Cl)c4[nH]2)cn3C2CC2)C1 587172564 IRDCHUAHWFJWAY-ZDUSSCGKSA-N 466.948 4.385 0 1 JIAF CCCCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334611 JUELXBBJGUZXIW-UVWWXKGLSA-N 469.509 4.031 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn(Cc4ccc(C)cc4)c1SCC(=O)O)[C@@H](C2)C3=O 587453857 UXQPQWHXHUGGCU-MHECFPHRSA-N 464.543 4.222 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587680087 GVDIYBIZDQLRKB-QKLBVRPBSA-N 486.227 4.420 0 1 JIAF COC(=O)C[C@]1(c2cncc(Br)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587685559 RKNZCZGVIIWTFF-MLCYQJTMSA-N 472.152 4.087 0 1 JIAF COc1cc(Cl)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587702352 YQOOAYOHZQXNEM-YYSFKGJASA-N 458.711 4.337 0 1 JIAF CCOC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587770528 QSGZJXJDPAGBHN-GGRMYQCBSA-N 485.394 4.280 0 1 JIAF COc1ccc(OC)c([C@]2(C[C@H](C)CC(=O)O)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962619977 HYJLFYWUDSPMIR-XJCBTKLQSA-N 457.567 4.342 0 1 JIAF COc1cc(C=O)ccc1OC[C@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730963 PUEVPFFQJUHCDP-PXDATVDWSA-N 469.459 4.476 0 1 JIAF COc1ccc([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c(N)c1OC 963416198 NIDGQQSGAVTNAN-KMRXNPHXSA-N 485.540 4.183 0 1 JIAF CCC[C@H](c1ccc2c(c1)CCO2)N(C)Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1 1772579102 YNZIBFAJVQPLGJ-JOCHJYFZSA-N 466.578 4.131 0 1 JIAF CCOC(=O)CN1CCC[C@H](Nc2ncnc3ccc(-c4cnc(OC)c(C(F)(F)F)c4)cc23)C1 1857557920 FKHNBPVGERQXIT-KRWDZBQOSA-N 489.498 4.159 0 1 JIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccccc5)c(OC(F)(F)F)c4)c12)CCC3 1857616165 LAPWFCDXPZWPEV-UHFFFAOYSA-N 467.451 4.402 0 1 JIAF O=S(=O)(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@@]1(CO)CCC2(CCNCC2)C1 1857632875 SNLARVADXJYFIN-QFIPXVFZSA-N 485.524 4.436 0 1 JIAF CCOCC(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1 1857633934 PATWIXBJTMGGGH-UHFFFAOYSA-N 480.590 4.378 0 1 JIAF CC1=C[C@H](CN2CCN(C)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 2356300235 CFCXNSHFGNLJON-YZUZCNPQSA-N 456.606 4.432 0 1 JIAF CCOC[C@@H]1C(=O)[C@H](O)[C@H](C(C)=CC=C[C@H](C)C=CCC(C)C)[C@@H](OC(C)=O)[C@H]1OCC 2356521141 LOEJJWVCTRZRSV-CUNPSQMESA-N 450.616 4.277 0 1 JIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356532066 FLELEIOOVUJAPQ-MCJFECDVSA-N 484.666 4.348 0 1 JIAF CC(C)(C)OC(=O)NCC[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O 2356835091 KOIJOTGEQWJAIQ-ZHRRBRCNSA-N 466.534 4.235 0 1 JIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1 3650833 YKILRQIFJMFKJA-LOSJGSFVSA-N 476.504 4.163 0 3 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841085 LCLNJSHWCYQRLT-ORRJGVMRSA-N 493.714 4.192 0 1 JIAF biogenic CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4204474 KKOGUKCKNVWNRO-SCTDOJESSA-N 474.557 4.426 0 1 JIAF COc1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2cccc(C(=O)O)c2OC)cc1 6041468 YLLOTZQZGMJJGS-GBXCKJPGSA-N 492.553 4.114 0 1 JIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)c1 15953804 QKXPHLCBMWYFHQ-ATIYNZHBSA-N 481.508 4.431 0 1 JIAF biogenic CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4ccccc4)cc3cn2)CC1 22933815 YHWIDOWCIUQFLW-UHFFFAOYSA-N 475.641 4.266 0 1 JIAF CS(=O)(=O)c1ccc(CC[C@H](O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 28571365 MTDQYDCYUIQURV-VSKRKVRLSA-N 499.551 4.015 0 1 JIAF O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 28957587 WRUHKVPKXIJRIY-GOSISDBHSA-N 460.905 4.218 0 1 JIAF Cc1noc2c(-c3ccccc3)nn(C[C@@H](C)CN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12 35080217 TUGPMTJLOKBGLL-SFHVURJKSA-N 477.996 4.472 0 1 JIAF O=C(c1ccccc1)N1CCC(N2CCc3cc(OCc4ccccc4)ccc3[C@@H](O)C2)CC1 64549990 NTNDZKMDIGCVDQ-NDEPHWFRSA-N 456.586 4.462 0 1 JIAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NCCc3ccccc3F)ncnc21 82180868 QZZIOUVGJMUROA-UHFFFAOYSA-N 464.570 4.361 0 1 JIAF CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)cn1 84632345 NDZHXVIMTDMQGZ-UHFFFAOYSA-N 462.506 4.451 0 1 JIAF COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3/C2=C\C(C)C)c1OC 84669364 FUSKKFNCYRJCRR-BPOMRKRMSA-N 498.587 4.135 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCCc1ccccn1 95555751 GJIRLHHTNZRIPN-QFIPXVFZSA-N 469.463 4.426 0 1 JIAF Cn1c(C(=O)NN2C(=O)CS[C@@H]2C/C=C/c2ccccc2)cc(Br)c1Br 95560651 POEFHMIKWYJCAW-CDVVCGDMSA-N 499.228 4.200 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 95726265 BZIXEIAABSMXIA-OSWQYVSFSA-N 495.595 4.170 0 1 JIAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C 95864566 OEGTZHWOVDDVPR-DYLHXGEVSA-N 479.621 4.041 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)Nc3ccccc3)CC[C@@H]21 95889024 LGTVWWUHSFRGEQ-VTZPFEBOSA-N 491.588 4.225 0 1 JIAF O=C([C@H](c1ccc(Cl)cc1)c1cncnc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 103302036 PXISBMZXCKNRIL-HXUWFJFHSA-N 461.875 4.025 0 1 JIAF O=C(Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1)N1Cc2ccccc2C1 166681355 RHLDDOARLDPZFR-UHFFFAOYSA-N 461.953 4.245 0 1 JIAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(CCN(C)C)ccn34)c12 169706583 VCKAOEGYVCZMMB-UHFFFAOYSA-N 481.604 4.355 0 1 JIAF CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F 217511794 GLXOAGUUYVCIFE-UHFFFAOYSA-N 464.490 4.283 0 1 JIAF C[C@H](O)CNc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1 225144155 NSKXILPJBVJVDC-AWEZNQCLSA-N 461.547 4.184 0 1 JIAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255226716 LLFIMDUWAVPJEJ-DFPHAVSISA-N 464.687 4.419 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299883541 RNBVAFMWHKQMFX-INJOLPHXSA-N 458.643 4.133 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(F)cc(C(=O)O)c3[nH]1)C(=O)OC2 586915441 NHBAVMUYLMXEFT-NYYWCZLTSA-N 454.454 4.215 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C(=O)OC)c(OC)cc4[nH]3)cc2)c1C(F)(F)F 587115306 SAMCKDXYMKLIID-UHFFFAOYSA-N 488.422 4.406 0 1 JIAF CC[C@@H](C)n1ncc(I)c1-c1nc2nc(Cl)nc(C(F)(F)F)c2[nH]1 587180647 IZIOBHUCJHXOBI-RXMQYKEDSA-N 470.624 4.464 0 1 JIAF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2c(O)nc(O)nc2[nH]1 587200271 WPVVJBLTWYAAAL-IBGZPJMESA-N 491.548 4.494 0 1 JIAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334294 DRBVBRXETLFMCM-CLHVYKLBSA-N 483.536 4.229 0 1 JIAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@@H]2C1 587386104 HVWULVHXFUCJNK-BQYYQCCYSA-N 466.578 4.033 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)Oc3cc(Br)ccc32)N1 587678761 CXYSVBRYAAHAPJ-NIVTXAMTSA-N 455.121 4.438 0 1 JIAF COc1ccc(Br)c2c1NC(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587680408 GWYDUTJVQKWSSO-ASCAZGACSA-N 470.136 4.089 0 1 JIAF COC(=O)[C@]1(c2cccc(Br)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587680710 PSNJTNHZHABQLY-XTZNXHDOSA-N 457.137 4.302 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N3CCN(CC(F)(F)F)CC3)s2)N1 587709923 OTWPAJIFJIQSMN-PIGZYNQJSA-N 493.368 4.353 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)OC(C)(C)C)(C2CCOCC2)N1 587752593 DSUHCJBWNWUVTP-YEJXKQKISA-N 457.384 4.269 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587762882 UXYLGKAZFVSCGN-LACYOAMESA-N 485.394 4.138 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587775733 UIVGZGHXYGFGQF-FVFKCLOFSA-N 455.368 4.116 0 1 JIAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587852897 OAVYBHZSOGVIMJ-YZIJFISFSA-N 454.409 4.742 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cn2c(C)c(Br)ccc2n1 587866941 NDIIQYFJSFEFOI-UHFFFAOYSA-N 480.244 4.380 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(-c2cn(C)nc2C)cc(C(F)(F)F)n1 587868619 PTVVQGQPPDKROJ-UHFFFAOYSA-N 483.376 4.479 0 1 JIAF Cc1ccc(C)c([C@]2(c3cccc(S(C)(=O)=O)c3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963028762 PEOYSCZRKXUGEJ-UZTOHYMASA-N 460.599 4.052 0 1 JIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)Cn1cnc2sc3c(c2c1=O)CCCCC3 963613571 UZGQZRYAFYFVPY-BZQUYTCOSA-N 453.608 4.194 0 1 JIAF C[n+]1ccn([C@@H](Cn2cnc3ccc(Cl)cc3c2=O)c2cc3cc(Br)ccc3o2)c1 1772593005 YRVQHAJLMILFTI-IBGZPJMESA-N 484.761 4.474 0 1 JIAF COc1ccc(C(=O)Cn2c(C)[n+](Cc3c4c(cc5c3OCC5)OCC4)c3ccccc32)cc1 1772635048 MDHYNPJMESSYFD-UHFFFAOYSA-N 455.534 4.047 0 1 JIAF Cc1ccc(C(=O)Nc2ccc3c(c2)[C@@H](N2C[C@@H]4CC[C@H](C2)N4C(=O)C2CCCC2)CC3)cn1 1857583633 XWLPSXYUYAIPQC-GSLIJJQTSA-N 458.606 4.495 0 1 JIAF CC(=O)O[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)C[C@@H]3OC[C@]4(CC[C@H](O)C[C@@]14O)[C@]23O 2356468353 YFELDVCHWPQROP-UAMHMYCUSA-N 490.681 4.149 0 1 JIAF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@H](O)CC(=O)C(C)(C)C=C[C@H](C)[C@H]2O 2356737508 YJUWVRZMROPFRS-WKFLNRPHSA-N 498.616 4.029 0 1 JIAF O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc2nc(N3CCOCC3)sc2c1 8912750 GMIGOMRQSYXNIM-UHFFFAOYSA-N 478.662 4.208 0 3 JIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccccc1 72134153 GEPPNINABQTBSO-JOCHJYFZSA-N 465.594 4.254 0 3 JIAF COc1ccc(Br)c(C(=O)Nc2cnn(C(C)(C)C(=O)Nc3ccccc3)c2)c1 205234457 DVNVMRLHKBCJGK-UHFFFAOYSA-N 457.328 4.280 0 3 JIAF NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCCCC1)O2 763182 CBVVRVASKKUCSR-UPVQGACJSA-N 478.589 4.399 0 1 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)cc(OC)c1 4045897 FGBPLFPJQYMKBQ-VPUSJEBWSA-N 473.573 4.221 0 1 JIAF COC(=O)c1c(C(=O)N(C)C)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1 4199933 PHUZEKYQYXNASJ-UHFFFAOYSA-N 483.517 4.038 0 1 JIAF COc1ccccc1CNC(=S)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 13780794 WCLSCMRVGMZHFG-VWLOTQADSA-N 473.642 4.482 0 1 JIAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@@H](c2ccc(O)c(OC)c2)[C@@H](CO)O4)cc1 14884958 NFUKIMCQLPSQOZ-VWNXMTODSA-N 462.454 4.056 0 1 JIAF biogenic O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1 22927428 VVGGTFABAXUKNX-XMMPIXPASA-N 456.533 4.405 0 1 JIAF O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O 26830620 NQIRFNASTMCVRY-UHFFFAOYSA-N 487.478 4.097 0 1 JIAF CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27201361 DSKGYSMMKZGPDP-KRYZWCOHSA-N 482.589 4.482 0 1 JIAF Cc1nn(Cc2ccccc2)c(=O)c2nc(Cc3ccncc3)n3nc(-c4ccccc4)cc3c12 28523004 IREGKIQNBXIMOI-UHFFFAOYSA-N 458.525 4.449 0 1 JIAF CC(C)CCn1c(Cn2c(=O)n(CCCCCc3nnn[nH]3)c3ccccc32)nc2ccccc21 28570362 TZLWYMNCHSNKGL-UHFFFAOYSA-N 472.597 4.173 0 1 JIAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2 34357853 FMAHKUWBRSTIHC-UHFFFAOYSA-N 475.911 4.364 0 1 JIAF c1cc(CN2CCN(CCN3CCOCC3)CC2)cc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1 45188849 WDDNBIQZEFIYEV-UHFFFAOYSA-N 487.673 4.408 0 1 JIAF Oc1ccc(OC[C@@H](O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1 64548327 CWZMHDVAIXMPTQ-SFHVURJKSA-N 482.631 4.124 0 1 JIAF Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)c12 64549467 BHBSSMZKXOFWQY-QFIPXVFZSA-N 490.629 4.371 0 1 JIAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)co1 82072806 KZNXGJWNWARAMM-FQEVSTJZSA-N 473.451 4.470 0 1 JIAF COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2C=C(C)C)c1OC 95920939 LEKSMFBSZBQJBZ-JJNABOQBSA-N 498.587 4.146 0 1 JIAF in-vitro COc1ccc(Cl)cc1C[C@H]1CCC(=O)[C@@H](C)N(S(=O)(=O)c2ccc(Cl)cc2)C1=O 96170400 ZBZSLVRIWMPLSW-ZIAGYGMSSA-N 470.374 4.130 0 1 JIAF O=C(COc1ccc(-c2cccnc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1 148083238 ANUKWIYBPKFKPT-UHFFFAOYSA-N 470.495 4.190 0 1 JIAF CCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@H](CC(=O)O)c1ccc(Cl)cc1 207083861 ODRQJWBNWQXXBT-OAQYLSRUSA-N 472.969 4.214 0 1 JIAF O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1cn(-c2ccc(Br)cc2)nn1 299866511 WAGHTIACLJZTKS-ZPUQHVIOSA-N 454.280 4.071 0 1 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)c3ccco3)C2)c1 299879971 LNTAWKMFIANKDA-HKJCMBBWSA-N 480.605 4.275 0 1 JIAF COCCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 299883697 RUSLOBPTXFKFNW-APMMZXSISA-N 467.570 4.301 0 1 JIAF COC(=O)c1cc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)nc2cc1OC 586956667 RKFPFXBZGFNMFN-UHFFFAOYSA-N 497.960 4.430 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](CN)Cc4ccc(Cl)cc4)[nH]c3c2)cc1 587069923 MIRWQSCCJCUKBW-MRXNPFEDSA-N 470.982 4.311 0 1 JIAF CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)C21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339973 RMZIIGDBRGZRNA-NJIRNPIYSA-N 469.509 4.142 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)Oc3ccc(Br)cc32)N1 587684404 PMYACMMLXDBERP-LZVRBXCZSA-N 455.121 4.438 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1ccc(Cl)cc12 587699070 PEOJAVBGVRRLBW-SBKAZYGRSA-N 451.723 4.438 0 1 JIAF CCOC(=O)/C(=C/C=C\N(C)C)[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587707673 WENYCDBRSVCTPP-AYVXXSBRSA-N 479.312 4.445 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc2ccnn2C)N1 587759762 MQWWUFOXWNGBMM-IAMHBRQHSA-N 481.410 4.281 0 1 JIAF COC(=O)c1ccn(COc2ccccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587762123 DJSONIQPKDJPHR-ASSNKEHSSA-N 474.330 4.231 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Nc1ccc(S(C)(=O)=O)cc1 587866234 HBEOLMPGQLCFNS-UHFFFAOYSA-N 453.442 4.451 0 1 JIAF COc1ccccc1-c1cc(O)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1O 587946390 SEQISZMNKNTRBH-UHFFFAOYSA-N 452.467 4.034 0 1 JIAF CN(C)c1ccc([C@H](O)[C@@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962627288 FGWJBDXRXRUJDD-PBXXJUDPSA-N 486.490 4.227 0 1 JIAF O=C(O)c1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)o1 1772605822 HCWUMOWCZIQNPH-BQYQJAHWSA-N 467.485 4.243 0 1 JIAF COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CCCN3CCOCC3)s2)c1 1857566782 PDOUXNUENOFONB-UHFFFAOYSA-N 467.591 4.344 0 1 JIAF COc1cccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)C[C@H]3Cc3ccccc3)cc12 1857571035 ZOPHBYHHUNIZEU-JOCHJYFZSA-N 453.542 4.272 0 1 JIAF CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2 1857593296 WNKSOSJTDHJGIE-UHFFFAOYSA-N 488.813 4.052 0 1 JIAF COc1c(O)cc([C@@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O 2356474926 IZMSMYAPBBZFQP-DQEYMECFSA-N 470.518 4.430 0 1 JIAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356546348 INKQVUHOCANUCA-PMROLUPJSA-N 490.725 4.484 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)[C@H](O)C[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@]1(C)CC3 2356873292 ZEAHJLBPUIFXLS-RJPDXTRRSA-N 496.644 4.401 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2cccc(Br)c2)cc1 61948870 YTYYWJOOCWVVKJ-OAQYLSRUSA-N 456.365 4.452 0 3 JIAF O=C1C[C@H](c2ccc3c(c2)OCO3)N=C2N(Cc3ccc4c(c3)OCO4)C/C(=C/c3ccccc3)N12 205704357 OHTUHPQFNGDVFT-CXUQIOAJSA-N 481.508 4.330 0 3 JIAF COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 774178 NHFPHVJBIXSPRC-HXUWFJFHSA-N 458.514 4.359 0 1 JIAF C[C@@]12C(=O)N(c3cccc(C(=O)NCCc4ccccc4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 2111473 KACIGARGOZJMMJ-GDLZYMKVSA-N 478.552 4.381 0 1 JIAF biogenic CCN1c2ncc(CCc3cccc(NS(C)(=O)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780556 YYGQFCOCJWRYJT-UHFFFAOYSA-N 485.997 4.035 0 1 JIAF CC[C@@H]1C(c2cccc(C)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O 13813759 FIAAERFPZWWKON-UYAOXDASSA-N 456.340 4.355 0 1 JIAF aggregator COc1cccc(C[C@H]2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1 13834005 AHVBWBZOHHMLNP-IMJMLGCKSA-N 494.563 4.282 0 1 JIAF COc1c(O)c2c(c(-c3coc4cc(O)cc(O)c4c3=O)c1CC=C(C)C)C[C@H](C(C)(C)O)O2 15203800 OVUANGPZOASEKM-LJQANCHMSA-N 468.502 4.169 0 1 JIAF biogenic CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccnc4)C[C@H]23)CC1 22935424 WDOIVPSCZBXMFR-YMVVMYQSSA-N 486.035 4.466 0 1 JIAF CCO/C(O)=C1\C(COC[C@@H](C)O)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 26481078 CFYZFWNSEURLTF-VAIJLBFPSA-N 458.338 4.182 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N23)cc1OC 26772116 FZCAYKAAJHLYPE-AMGIVPHBSA-N 473.573 4.203 0 1 JIAF biogenic C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(C(F)(F)F)cc4)CC3)cc2)CCN1 34850416 QATVGEBRHAQFFZ-IBGZPJMESA-N 474.571 4.145 0 1 JIAF Cc1c(C(=O)NCCNCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 64527939 SLFMBCYJHWCXIB-UHFFFAOYSA-N 466.800 4.086 0 1 JIAF CCCCOCCCNC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072016 HZPSCNGSPTZTAX-UHFFFAOYSA-N 495.420 4.432 0 1 JIAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCc3cccc(OC(F)(F)F)c3)co2)cc1 82072735 ODYXIKFYMWMQAB-FQEVSTJZSA-N 473.451 4.470 0 1 JIAF Cc1ccc(CNc2ncnc3c2nc(-c2cccc(O)c2)n3CCCN2CCCC2=O)cc1 82179127 LYRQKUXNXMEUEZ-UHFFFAOYSA-N 456.550 4.132 0 1 JIAF FC(F)(F)Sc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12 84596648 LHPSHJNVGBZRKP-UHFFFAOYSA-N 476.532 4.007 0 1 JIAF COc1c(O)cc([C@@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O 84632634 IZMSMYAPBBZFQP-CRKRRZJHSA-N 470.518 4.430 0 1 JIAF CC(C)OC(=O)N1CCC(Oc2cccc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1 88385469 CSTJDIBPZQLFMP-UHFFFAOYSA-N 476.570 4.312 0 1 JIAF CCOC(=O)C1=NN(C(=O)CN2c3ccccc3Sc3ccccc32)[C@](O)(c2ccccc2)C1 95574334 BAELEOCKDJOCAW-AREMUKBSSA-N 473.554 4.286 0 1 JIAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95868950 CBTYYZLNLJQUTQ-RCXJIHSJSA-N 491.563 4.229 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(OCc5ccncc5)c4)ccc31)[C@H]1CC[C@@H](C2)N1 96175291 OEKHVQCDLPMPIQ-FDDCHVKYSA-N 459.571 4.334 0 1 JIAF CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1 96286523 JZAFHKKJDGTXGP-UHFFFAOYSA-N 489.454 4.286 0 1 JIAF O=C(NCCN1CCCCC1)c1cc(-c2nn[nH]n2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114592028 KKVOSYGHFZSMSN-UHFFFAOYSA-N 487.539 4.076 0 1 JIAF CCS(=O)(=O)N1CCN(c2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 114980767 KFMUCGDBJLAYBX-DEOSSOPVSA-N 474.070 4.120 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1 141057385 AZJAVWVAVKENKQ-MRXNPFEDSA-N 475.826 4.120 0 1 JIAF CCOC[C@H]1C(=O)[C@H](O)[C@@H](/C(C)=C\C=C/[C@@H](C)/C=C\CC(C)C)[C@@H](OC(C)=O)[C@@H]1OCC 238785851 LOEJJWVCTRZRSV-LENJANCXSA-N 450.616 4.277 0 1 JIAF CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@](C)(O)[C@](C)(/C=C/C2=CC(=O)OC2)[C@H]2CCC=C(C)[C@@]21C 473114019 IDAZDVAOPUCGQD-FXCBELSVSA-N 494.584 4.317 0 1 JIAF O=S(=O)(Cc1ccccc1-c1nc2cc(I)cnc2[nH]1)c1ccccc1 586921512 JOBOHLSUSVLSIO-UHFFFAOYSA-N 475.311 4.203 0 1 JIAF CCS(=O)(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2c1 586970308 WOXAYZTZLLPSNQ-HZPDHXFCSA-N 497.646 4.206 0 1 JIAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)cs2)cc1 587012171 HGDRQYSGDNUABU-UHFFFAOYSA-N 457.947 4.432 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@]1(O)CC[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]31C)O2 587405985 ZRFHJQCGSWYMTR-BJMJWNQCSA-N 497.676 4.408 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2C 587539912 GJVCABVBSPLSIP-FDDCHVKYSA-N 466.287 4.297 0 1 JIAF C[C@@H](NC(=O)OC(C)(C)C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C1OCCO1 587623141 MCSSXBIDDIQHPX-SECBINFHSA-N 451.321 4.438 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587692993 BUDYAVQRGDAWNZ-BIBXISHDSA-N 454.723 4.152 0 1 JIAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12)OCC(C)(C)CO3 587836932 CCJMRUHNPVDARL-VWPKKFHTSA-N 496.417 4.306 0 1 JIAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cccc(Cl)c2Oc2ccccc2OC)c1OC 587942320 XQIHEWKMGWQBJQ-AWEZNQCLSA-N 475.881 4.377 0 1 JIAF O=C(COc1ccccc1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12)NC[C@@H]1CCCO1 962639606 LMGARTZXZGJIOZ-WQQNLHNWSA-N 497.639 4.197 0 1 JIAF CCOC(=O)[C@]1(c2cccc(N(C)C)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952546 IRRHYMWUURQQMZ-XMMPIXPASA-N 462.512 4.230 0 1 JIAF CC[C@H](C)OC(=O)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963774266 GKGOTSGDCHZDOP-HPGBDJQBSA-N 492.572 4.400 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1ccc(NC(=N)N)cc1 963862950 KWXVWENVZRJURQ-CLOONOSVSA-N 452.555 4.200 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)cc2C(F)(F)F)no1 1772582695 UXGRUBLQGMQKGE-RULNRJAQSA-N 498.849 4.078 0 1 JIAF CCNC(=O)c1c(C)cc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)cc1C 1772586095 GWKNDTBQSRCJKX-UHFFFAOYSA-N 484.608 4.054 0 1 JIAF Nc1ncc(C2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(Cl)c1 1772588099 PZHTYWGGFHPALY-HSZRJFAPSA-N 451.954 4.342 0 1 JIAF CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc2ccccc2s1 1772640933 IWEHDABPUMOWBX-UHFFFAOYSA-N 469.636 4.413 0 1 JIAF CC(C)C(=O)N1CCC(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)CC1 1857549923 GURAFZGTBDTXAS-NVMNQCDNSA-N 497.411 4.094 0 1 JIAF COc1ccc(-c2c(NC(=N)NO)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857602640 XAURWGWGBWCEOP-UHFFFAOYSA-N 466.501 4.358 0 1 JIAF Cn1cccc(C(=O)Nc2cnc(Cl)cc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O 1857616324 WXBSTDUYOMFSDV-UHFFFAOYSA-N 474.895 4.012 0 1 JIAF O=C(N1C[C@@H](O)C=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1 1857764029 XIJZONOVYVLTTL-FTJBHMTQSA-N 466.541 4.398 0 1 JIAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=NCc3ccccc3)[nH]c1[C@H]2CC(=O)NC1CCCC1 2356304665 XOSOURYIWSDYCN-PXJWXBAJSA-N 497.705 4.042 0 1 JIAF C[C@@H]1O[C@H](OCCCCCCCC=CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356755509 SCZSSSOEHFCMKR-CWYGMBDRSA-N 459.539 4.187 0 1 JIAF CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O 13125879 OPXNTLLOGOQFCA-OAQYLSRUSA-N 487.350 4.398 0 3 JIAF CCC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2ccc(Cl)cc2)=NO1 13660414 KUINUQILZRIDQL-DEOSSOPVSA-N 456.901 4.389 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 760607 RIPJMYZVOVBUCX-AVRDEDQJSA-N 454.542 4.451 0 1 JIAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 765531 GMTPZBKTPFYCMY-XMMPIXPASA-N 477.605 4.080 0 1 JIAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F 768389 ONROCDRDFZYSNE-NZQKXSOJSA-N 479.577 4.059 0 1 JIAF COc1cccc(N2CCN(C(=O)c3c4c(nc5ccccc35)C(=O)N(C3CCCCC3)C4)CC2)c1 8604124 NUCJZHOOOABTKG-UHFFFAOYSA-N 484.600 4.494 0 1 JIAF COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2C3CC4CC(C3)CC2C4)C1 13756915 UYRXOOUBRAEWNZ-OBBCFLIVSA-N 472.029 4.326 0 1 JIAF O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2nc3ccccc3s2)CC1 13823478 AADXJQSANSVKFN-UHFFFAOYSA-N 464.616 4.171 0 1 JIAF O=C(O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1 15955827 FOODUAFQDHAUBZ-FYYLOGMGSA-N 481.464 4.047 0 1 JIAF biogenic COc1ccc(CN2CC(=O)N3[C@@H](c4ccccc4OC)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 15955831 KXALGAISZPTCBL-YWEHKCAJSA-N 481.552 4.070 0 1 JIAF biogenic CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(CN3CCOCC3)cs2)[C@@H]2C(=O)CCCC2=N1 19834990 LNMOEQURKHRSNS-LOSJGSFVSA-N 463.603 4.400 0 1 JIAF COc1ccc2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c2c1OC 26475680 NKDCWAQDGIHANV-BJHZDCIISA-N 483.653 4.244 0 1 JIAF CSC[C@@H]1O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 27870054 HGJSCSCASKLPGW-FZKCQIBNSA-N 467.758 4.120 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)c4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1 28706570 KAUFNIJIXRJXQF-RPBOFIJWSA-N 494.613 4.077 0 1 JIAF CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N1c2ccccc2NC(=O)c2cccnc21 34249119 ARUZUNLAMRLHGR-NRFANRHFSA-N 478.641 4.472 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cccc(Cl)c2)n2nccc2N1 34355579 YXWDXLNKFFBVAP-HSZRJFAPSA-N 451.933 4.313 0 1 JIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2C1CCCCCC1 43014205 KKBLDYNDMHZOKP-MHZLTWQESA-N 460.530 4.223 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C(F)(F)F)n3)cc12)C(=O)O 43207006 XOJQSQYURGQXNG-INIZCTEOSA-N 483.424 4.042 0 1 JIAF O=C(NCCc1ccccc1F)c1cc(Br)cc(N2CCN(c3ccncc3)CC2)c1 45191384 PASKVCKATOGAGF-UHFFFAOYSA-N 483.385 4.282 0 1 JIAF COc1cc(Nc2nccc(N3CC[C@H](NC(=O)Nc4cc(C)ccc4C)C3)n2)cc(OC)c1OC 45339537 ZUFHNQCGVFDWNP-SFHVURJKSA-N 492.580 4.263 0 1 JIAF Cc1cc(SCc2cn(-c3ccc(OC(F)(F)F)c(F)c3)nn2)ccc1OCC(=O)O 53295734 JLGQNFYTAOUFSP-UHFFFAOYSA-N 457.405 4.369 0 1 JIAF CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(C)=O)CCCO3)ncc1Cl 66251673 CZVMMNLRDFMWFN-UHFFFAOYSA-N 484.919 4.251 0 1 JIAF CCOc1ccc2c(c1)c([C@@H]1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br 72175610 LBMGYLYKPOFTPO-OAHLLOKOSA-N 463.397 4.459 0 1 JIAF Cc1nc(N2CCN(C(=O)CC(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84635449 IKCPBWACRZGARJ-UHFFFAOYSA-N 496.011 4.304 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(C)cc2)cc1 84706573 RQOVMRKVLGIOJY-DEOSSOPVSA-N 452.518 4.035 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(C)cc2)cc1 84709801 VLWCEAVFPAMCOW-VWLOTQADSA-N 466.545 4.343 0 1 JIAF CCc1c(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1 95607254 KLYCJMRYFUFNJU-RPFZEFQRSA-N 467.654 4.489 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95690904 QXMKZAKCOIHKOR-LZJCXSABSA-N 497.611 4.294 0 1 JIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H](CO)N3C)c1 95877736 CTPDWKZKPAASMX-DFCKQENNSA-N 482.577 4.064 0 1 JIAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1 103073076 CWJJLZUJQYXOMC-IYBDPMFKSA-N 472.362 4.143 0 1 JIAF CNC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c1cc(Cl)nn1-c1ncccc1Cl 103215305 BZXWBEOLIASSGR-UHFFFAOYSA-N 497.795 4.022 0 1 JIAF COc1ccc(-c2ccc(/C=C3/NC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)o2)cc1Cl 103238038 PAKUEBADVALPHM-BIRYMOPTSA-N 482.945 4.362 0 1 JIAF O=S(=O)(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccccc1 103253390 WZMWZZRYWGDWNQ-UHFFFAOYSA-N 484.585 4.482 0 1 JIAF O=C(Nc1nc2ccc(Cl)cc2s1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1 138814967 PBQRGPBQFOIWMK-MRXNPFEDSA-N 465.362 4.345 0 1 JIAF COc1cc(-c2cn([C@@H]3CCc4ccccc4N(CC(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 147421247 SJBGKCDSJWOJOX-JOCHJYFZSA-N 478.503 4.233 0 1 JIAF CCCC1(CCC)CC(=O)[C@@H]([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 169684651 GSLZBEXVWFVTIG-DENIHFKCSA-N 475.611 4.186 0 1 JIAF COc1ccc2c3c(n(C(=O)OC(C)(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3 473110096 UVFKCBGMNYWBCA-BVSLBCMMSA-N 479.577 4.198 0 1 JIAF CCOc1cc2oc(=O)c(-c3nc4cc(C5=C(C)CC(=O)NN5)ccc4[nH]3)cc2cc1Br 587001353 YDBYHFGNQFJGGB-UHFFFAOYSA-N 495.333 4.253 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1 587048213 GVZWEFNMAPMTOL-UHFFFAOYSA-N 483.016 4.278 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(F)cnc(Br)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239428 KNDXELZHLNXFEU-YOKVUHJFSA-N 469.355 4.415 0 1 JIAF NC(=O)C1CCN(C[C@]2(c3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587502678 SJSVJPGMBBWUGW-SANMLTNESA-N 452.982 4.277 0 1 JIAF CN(C)C(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587540894 CBQGLYJUDBNKNS-URXFXBBRSA-N 453.878 4.216 0 1 JIAF O=C(CN1CCC([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1)OCc1ccccc1 587582924 PFMBZQQVBMEYJX-LSYYVWMOSA-N 473.525 4.178 0 1 JIAF O=C(c1ccc(CN2CCN3CCC[C@@H]3C2)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660592 HMCPBVMZFPPVIW-XMMPIXPASA-N 482.559 4.171 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCCCO)([C@H](C)NC(=O)OC(C)(C)C)N1 587750977 VSRBHIMGLSEPDF-RXSFTSLZSA-N 459.400 4.394 0 1 JIAF COC(=O)[C@@H](Cc1ccc[n+]([O-])c1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21 653852968 YDUJUQOVWVWQPQ-WPUBFDFZSA-N 478.633 4.354 0 1 JIAF COc1cc2c(cc1OC)[C@H](c1cccc(-c3ccc(S(C)(=O)=O)cc3)n1)N(C)[C@H](C)C2 962620702 ACDMRMFOVYPZJK-PUAOIOHZSA-N 452.576 4.135 0 1 JIAF COC(=O)C[C@@]1(c2cncc(Br)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962953587 JKYQERYTCBKTEE-NRFANRHFSA-N 499.327 4.321 0 1 JIAF COc1ccc2c(c1OC)[C@](C)([C@H](C)Oc1ccccc1O)N(C(=O)c1ccccc1N)CC2 963149268 UAYSGJOUNYZYSH-SOKVYYICSA-N 462.546 4.373 0 1 JIAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(C)cc4)ncn3)cc2F)ccn1 1772575324 SOECNUVDAJIQDO-UHFFFAOYSA-N 457.465 4.390 0 1 JIAF O=C(CC(=O)Nc1cccc(C(=O)O)c1)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1 1772597556 SLEBNFGMRDINFV-UHFFFAOYSA-N 479.964 4.330 0 1 JIAF O=C(c1ccccc1)N1CCN(c2nc(N=c3cc(C4CC4)[nH][nH]3)c3cc(Cl)ccc3n2)CC1 1857646882 YMKWZBLERUQBAS-UHFFFAOYSA-N 473.968 4.012 0 1 JIAF CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)C[C@H](N2C(=O)c4ccccc4C2=O)CC3)c1 1857654442 IHHDZONZHZYWGH-MRXNPFEDSA-N 490.541 4.117 0 1 JIAF CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(CCF)nn5)CC4)cccc3[nH]2)cc1 1857655278 BGUUVUUXRHUBRU-UHFFFAOYSA-N 461.589 4.411 0 1 JIAF Cc1ccncc1C(=O)N1CC2(C1)CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2 1911570406 DEFHQIQWKXXXRE-UHFFFAOYSA-N 487.991 4.296 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C[C@H](C)[C@H]2[C@H]3C1(C)C 2356505829 RHWBXHMGEUYAJL-BIRQZXJQSA-N 474.594 4.191 0 1 JIAF COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@H]2CCc3cc(O)c(OC)cc3C2)OC(C)=O)ccc1O 2356580319 OPJGHFHNESHVPW-NIRIFSCTSA-N 486.561 4.106 0 1 JIAF CC=C[C@@H]1C=C[C@@H]2[C@@H]3C[C@H](C)CC[C@@H]3[C@@H]3Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@@H]4C(=O)[C@H]1[C@H]23 2356616050 QHZOVZGDOREFMP-XOTLUJGYSA-N 459.586 4.125 0 1 JIAF C[C@@H](CCC(=O)NCc1ccccn1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356628542 XKTNGPORTGIVCX-WNIJTCBBSA-N 498.708 4.076 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]4(C)CCC[C@@](C)(CO)[C@H]4CC[C@]23C)[C@H]2C[C@@H]3OC(=O)C[C@]31O2 2356787235 BIEGPDCQAUHIKP-QKTSQXJZSA-N 474.638 4.413 0 1 JIAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)NCc2ccc(F)cc2)no1 61908260 VCKTXZXMLSUYBQ-LJQANCHMSA-N 467.545 4.142 0 3 JIAF CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)N3CCCCC3)ccc1O2 777661 IWJUSHCGNMXXKJ-RUZDIDTESA-N 461.606 4.307 0 1 JIAF CCCCOCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2155555 SCKBRQUUVRZTIL-MUUNZHRXSA-N 488.588 4.345 0 1 JIAF biogenic Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc(Cl)cc3)ccc21 3820981 LOLFJCSELDRAPA-OAQYLSRUSA-N 480.996 4.305 0 1 JIAF O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCOC(=O)C12CC3CC(CC(C3)C1)C2 4141205 OUDNCOXGDRWOSS-UHFFFAOYSA-N 488.584 4.032 0 1 JIAF CCN(Cc1ccccc1)C(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 8600369 VJZZTIUHMAJKRK-UHFFFAOYSA-N 497.661 4.095 0 1 JIAF CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CC3=CCCCC3)CC2)[C@H]1OCCOC 12282151 UEWREXRBKBPUPF-FTJBHMTQSA-N 454.611 4.050 0 1 JIAF CCCc1nc(-n2cccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832355 YWJZFJQBBKDNNH-UHFFFAOYSA-N 453.506 4.220 0 1 JIAF O=C(O)C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccccc2)c1-c1ccc(F)cc1 13833932 XEOBJYNXZGKYDN-QZTJIDSGSA-N 466.431 4.352 0 1 JIAF Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCN3CCCC3)ncn2)s1 28396827 CMAJPQYJCUHMEK-UHFFFAOYSA-N 457.991 4.399 0 1 JIAF CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)OC(C)(C)C)CCc2ccccc21 28952707 ZWKDMVOKCPXQBW-FGZHOGPDSA-N 483.584 4.134 0 1 JIAF C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82218382 LBTFALKGGTWMOY-XZZVZQAVSA-N 464.606 4.031 0 1 JIAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C 95688031 WONKMOQXODRZRA-IMWIBFENSA-N 496.608 4.073 0 1 JIAF CCCCOC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C1(COc2ccccc2)OCCO1 95786298 FSUURFNYLJCRDS-SZNHVMKTSA-N 488.621 4.183 0 1 JIAF O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)O 95872292 VOLYTURCGBYJQD-NKEBLMIGSA-N 464.606 4.088 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873440 WHMKUWVXPXONRZ-FCEKVYKBSA-N 476.642 4.108 0 1 JIAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874890 HAPGOKOCJKGODP-VDKIKQQVSA-N 468.644 4.029 0 1 JIAF C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)c(OC)cc1CN(C)C 96935127 FQSPBIPARXPNGX-UHFFFAOYSA-N 477.956 4.383 0 1 JIAF CSc1ccc([C@H]2[C@H](C(=O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 100287522 UCCUWMISPXSPNY-MOPGFXCFSA-N 451.573 4.029 0 1 JIAF CCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 117665137 OITDRPTUCBROBT-ZLTURACHSA-N 487.666 4.308 0 1 JIAF OC[C@H]1C[C@]2(c3ccccc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 140901334 PLOFBQMQAHOQHM-HGYDTUITSA-N 462.512 4.244 0 1 JIAF O=C1[C@H]2[C@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169366352 SBJVGEUWCALWNH-DHNNRRLOSA-N 477.571 4.419 0 1 JIAF COc1ccc([C@@H](C(=O)[C@@H](O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1 169691688 OQJQMMIPPZRVGO-SVBPBHIXSA-N 455.558 4.343 0 1 JIAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ccc(Cl)cn3)cc1[C@@]21N=C(C)C(N)=N1 169708552 QQULQSVUDLAXCV-WQMGSUCASA-N 451.958 4.103 0 1 JIAF Cn1cc(-c2cccc(OC(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21 205424093 MFUHFEHSSBRQAU-UHFFFAOYSA-N 454.455 4.396 0 1 JIAF O=c1nc(N2CCC(c3cccc(F)n3)CC2)[nH]c(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 221551415 QMBIHKCZBOZHLQ-HXUWFJFHSA-N 499.594 4.067 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299876881 GKFYKRNMRXUPAB-IBFJUEKESA-N 462.949 4.493 0 1 JIAF O=S(=O)(NCc1nc2cc(Cl)cc(Br)c2[nH]1)c1ccc(Br)s1 586943275 YFUPYNXRUICVAC-UHFFFAOYSA-N 485.610 4.281 0 1 JIAF O=S(=O)(c1cc(-c2nc3nc(Br)c[nH]c-3n2)ccc1Cl)N1CCc2ccccc21 586954336 AGHPWWMEDRHVBO-UHFFFAOYSA-N 490.770 4.139 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(F)cnc(NC(=O)C(C)(C)C)c1I)O2 587387827 XKAMIWJSCOQKGZ-AWEZNQCLSA-N 497.308 4.407 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587699006 RABLRYSNMWYFLX-PRWKNARSSA-N 454.723 4.152 0 1 JIAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 587784794 JJKBGVXUHZJCJO-GHMZBOCLSA-N 453.667 4.159 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1-n1c2nc2ccccc2c1=O 587793146 QJPTXHPDSJMKNU-OZAJXLCCSA-N 462.322 4.427 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cc3ccccc3o2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587826940 HDHRKAWXSWCWNX-AMXDTQDGSA-N 460.299 4.244 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)N1 587849073 ZGFWOBZRXIBKLN-JLCFBVMHSA-N 499.413 4.462 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(Br)c2nsnc12 963154517 XWPJXLJDUKERJQ-FZMZJTMJSA-N 497.396 4.246 0 1 JIAF CCOC(=O)N[C@H](c1ccccc1F)[C@@H]1CCCC[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963528382 RVFDVLBEXLIHTN-KMUUZFRCSA-N 470.541 4.312 0 1 JIAF COCCN(C[C@@H]1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1 1772615604 NIHBOOKOQZGYSF-HSZRJFAPSA-N 452.620 4.389 0 1 JIAF CNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccccc4)cc3)c2c1OC 1857554709 LJCGDXNMRWGOPR-UHFFFAOYSA-N 475.520 4.194 0 1 JIAF Cn1cc(CCC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)c2ccccc21 1857560266 BDLDRSCYGNSLQT-UHFFFAOYSA-N 450.546 4.385 0 1 JIAF COc1ccc(C2=NN(C3CCN(c4ncc5ccccc5n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 1857571109 JEGOZEYWJOCXNL-XZOQPEGZSA-N 497.599 4.445 0 1 JIAF O=C(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NC1CCCCCCC1 1857631491 YTKBXVYHQPZOEE-ATEVHTGXSA-N 456.586 4.498 0 1 JIAF CC(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)NC=Cc1c(CC=C(C)C)[nH]c2ccccc12)C(C)C)C(C)C 2356427905 QKRDCXNLINQVQN-CLJLJLNGSA-N 480.653 4.407 0 1 JIAF CCCC[C@@H]1C(=O)N[C@@]23C[C@@]45OC(=C(CC)CCC[C@H](OC)C(=O)[C@@]4(C)[C@@H]12)c1c(O)ccc(c15)C3=O 2356428664 TVWLZKQVVVHBBQ-OPUDLUCCSA-N 493.600 4.404 0 1 JIAF CC1(C)O[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)CC[C@H]1O 2356586334 VIOYSPVPEAYUTR-BEQBTLHPSA-N 490.725 4.437 0 1 JIAF C[C@@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@@H]3[C@]2(C)O)OC1(C)C 2356599893 PYYCTSSONOEHSO-FCFDQAPESA-N 460.655 4.476 0 1 JIAF Cn1nc(-c2ccco2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccccn1)Cc1ccccn1 2356816906 DFILGJZMVGVZKT-FTBPSBKWSA-N 468.605 4.350 0 1 JIAF O=C(NCc1ccccc1Cl)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccc2ccccc12 95567466 RHZANDGKOUUGIV-JWQCQUIFSA-N 490.003 4.405 0 3 JIAF Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3c(F)cccc3F)cc12 3650044 POTPUIPYEUUYCR-UHFFFAOYSA-N 460.488 4.190 0 1 JIAF CN(CCO)C1CN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CCC(=O)N(Cc3ccccc3)C2)C1 22927787 WMRNTSMKBVMUTC-SANMLTNESA-N 490.475 4.052 0 1 JIAF CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(S(C)(=O)=O)cc4)c23)cc1 28457330 ZVFDFWFNVMWGJU-UHFFFAOYSA-N 450.520 4.329 0 1 JIAF CN(C)C(=O)[C@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 28702984 YVVQSZLGJUIREJ-INIZCTEOSA-N 459.506 4.482 0 1 JIAF Cc1ccc(OC[C@@H]2O[C@H](n3cnc4nc(N)nc(Cl)c43)C[C@H]2Oc2ccc(C)cc2)cc1 32068979 QZDRFNLXNUYBKC-AABGKKOBSA-N 465.941 4.493 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c3ccccc23)CC1 35242638 LJGJTODNHSXQOA-UHFFFAOYSA-N 479.602 4.162 0 1 JIAF O=C1O[C@@H](COc2ccc(I)cc2)C=C1c1ccc(Br)cc1 45339569 RZYLUUZNMFWRAA-OAHLLOKOSA-N 471.088 4.442 0 1 JIAF CCNc1nc(NCCCCNC(=O)CCCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc12 82118529 BILMPZNABDMIEG-UHFFFAOYSA-N 495.624 4.419 0 1 JIAF CS(=O)(=O)c1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 84669053 BUZGCPDHSGYPOS-UHFFFAOYSA-N 465.571 4.237 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C 95687110 ZAYQWEGXMJCZSW-LGVUCKNBSA-N 493.648 4.084 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2 95690802 HECXZILGRZYZSJ-LLGFUMIMSA-N 487.563 4.184 0 1 JIAF Cc1ccccc1C1C[C@H]2CC[C@H](C1)N2C(=O)[C@@H](CCCc1ccccc1)NC(=O)C(C)(C)N 101229037 JPYWUCNQBYRTBS-DGWZTRNLSA-N 461.650 4.477 0 1 JIAF CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(Cl)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F 114525753 DWINRXHWBSCXEF-QFIPXVFZSA-N 489.885 4.454 0 1 JIAF COCCOc1ccc2cc1CN(C)C/C=C\COCc1ccc(s1)-c1ccnc(n1)N2 137319322 GBFWZCHKVJJGKE-ARJAWSKDSA-N 452.580 4.492 0 1 JIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1cnccn1)CC2 144006198 OXDGJOYTFUKERY-QGZVFWFLSA-N 477.536 4.387 0 1 JIAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)N1CC(F)(F)C1 220098508 FLQLYHXHHYVUKN-UHFFFAOYSA-N 487.532 4.138 0 1 JIAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(Br)c(Br)cc3[nH]1)C2 587246700 ISSKTGHKHREDRU-GOSISDBHSA-N 451.162 4.439 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342145 ZIFOGMZDAZDEGW-AOUJKTHWSA-N 471.481 4.113 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(CCC(=O)OCCN1C(C)(C)CC(OC)CC1(C)C)[C@@H](C2)C3=O 587434544 ANJOWZZMTWJLFF-CCLHPLFOSA-N 473.610 4.193 0 1 JIAF COc1cc2c3c(c1)OC1([C@H]4CN(Cc5ccccc5)C[C@H]1CN(C(=O)OC(C)(C)C)C4)[C@@H](C2)C3=O 587445374 WDOWEZXVGLNPBZ-FUDKSRODSA-N 490.600 4.180 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1Oc1ccc(S(N)(=O)=O)cc1)CC2=O 587486890 MCCMYXFNGRBQBN-HSZRJFAPSA-N 453.516 4.491 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3COc4ccccc4O3)c(=O)c3ccccc23)c(O)c1 587665565 SEZOHSROXXLIEC-XMMPIXPASA-N 471.513 4.096 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc2O1 587678863 DIPHAIBJMUCDQE-RHSNALOTSA-N 499.174 4.453 0 1 JIAF CCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(Br)cc21 587688549 YHVUINOACPCYAJ-DGIBIBHMSA-N 468.164 4.495 0 1 JIAF COc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1S(=O)(=O)C(F)F 587719599 QWJNFYIBJDXPAM-APBUJDDRSA-N 478.330 4.391 0 1 JIAF CCn1cc(I)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587730122 FNEQHENJVYEAOK-JDNHERCYSA-N 478.147 4.207 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COC23CCN(C(=O)OC(C)(C)C)CC3)N1 587764065 BRBTUIOARJFNPB-ZSEKCTLFSA-N 455.368 4.118 0 1 JIAF CCOC(=O)N1CCN(c2ccccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587766639 OOVXXLMGDUVISA-OYHNWAKOSA-N 476.390 4.490 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)NC(C)(C)C)cc2)N1 587837926 AHYFRNWXTKALLA-HXPMCKFVSA-N 455.393 4.289 0 1 JIAF CCN(c1ccc(-c2csc([C@H](C)CN(C)C(=O)c3ccccc3)n2)cc1)S(C)(=O)=O 587923598 YPCNVKJWPFAJAH-QGZVFWFLSA-N 457.621 4.472 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc(N)c(C(=O)O)c3)ccn2)CC1 653727931 QDGJNBPHRLTYBQ-DYLHXGEVSA-N 472.589 4.194 0 1 JIAF CCOC(=O)CC[C@@]1(c2cc(F)ccc2F)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962630001 IYKBPOXOVZPAFK-KKSFZXQISA-N 473.394 4.049 0 1 JIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CC(=O)N[C@H](c2ccccc2)C1 963862572 CDFIFJSAORXXBX-YRTUYQHASA-N 464.562 4.478 0 1 JIAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(NC(=O)c2ccc(OC)cc2)cc1 1857639246 MPOCZYCLOKNAKX-DEOSSOPVSA-N 471.513 4.276 0 1 JIAF CCN1CCN(Cc2c[nH]c(=Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)cn2)CC1 1857646990 DIJLSYRZXZRGJF-UHFFFAOYSA-N 488.615 4.220 0 1 JIAF CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356459767 YATGOOKAKMOJRD-RAODDXNASA-N 458.639 4.300 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 760606 RIPJMYZVOVBUCX-PGRDOPGGSA-N 454.542 4.451 0 1 JIAF CCCCNC(=O)c1ccc2c(c1)[C@H](NCc1ccc(OC)cc1)CC1(CCN(C(C)=O)CC1)O2 2491874 ONKYHSAUARVHJY-RUZDIDTESA-N 479.621 4.220 0 1 JIAF Cc1cc(C)n(-c2ccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)c4ccccc4F)C3)cc2)n1 12030180 QJUCAJCSQKREQE-UHFFFAOYSA-N 497.574 4.460 0 1 JIAF O=C(NC1CCCCC1)c1ccc(CN2C(=O)C(=O)c3cc(I)ccc32)s1 28464480 NGXZDZLIARDBJM-UHFFFAOYSA-N 494.354 4.145 0 1 JIAF Cc1ccc2nc(OCC(C)C)c(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c(=O)n2c1 29545744 FUUQBCXGSJUNAU-UHFFFAOYSA-N 466.545 4.476 0 1 JIAF C[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1)N(C)C 34561126 LAFMSVDAYLPWTK-UGSOOPFHSA-N 496.029 4.400 0 1 JIAF C[C@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1 36473702 YTKKDDPGXMBSNV-KRWDZBQOSA-N 488.617 4.120 0 1 JIAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCCCOC(C)C)c2cc1OC 82129880 CKGAHYBLFRRMLY-UHFFFAOYSA-N 465.598 4.201 0 1 JIAF COc1cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(NCCC(C)C)c2cc1OC 82130174 QWWYBJDSUXDUML-UHFFFAOYSA-N 493.608 4.156 0 1 JIAF CC[C@@H](C)NC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1cc(OC)c(OC)c(OC)c1 82144178 PXOKUBZYUBKZBF-CQSZACIVSA-N 454.527 4.211 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)/C=C/c2ccccc2OCC)C1 82207411 XPSQYXDLOXSTOE-DMVBBDTGSA-N 482.596 4.383 0 1 JIAF CC[C@@H]1Cn2c(c(NCc3cccc(OC)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207595 YLDDOLQBKJIZMO-MRXNPFEDSA-N 475.376 4.190 0 1 JIAF COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cnccn1 84724903 OTPJVOFQPUOQQG-UHFFFAOYSA-N 463.563 4.162 0 1 JIAF CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1 95558451 WJJCDKOVFNHWKQ-QZNHQXDQSA-N 483.056 4.013 0 1 JIAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C 95688027 WONKMOQXODRZRA-YDIMBITNSA-N 496.608 4.073 0 1 JIAF CNc1ccc(-c2nc(=O)n([C@@H](C)C[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131432 QGNMSXUYMPGHQV-KXBFYZLASA-N 485.548 4.172 0 1 JIAF O=C(O)c1ccc(F)c(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c4occc4c(F)cc32)c1 103252924 ZMTXIODAEZHYMU-UHFFFAOYSA-N 464.380 4.466 0 1 JIAF O=C([C@H](c1ccc(Cl)cc1)c1cncnc1)N1CCN(c2ccc(C(F)(F)F)nc2)CC1 103302032 IZRBWBHTBCWWHX-HXUWFJFHSA-N 461.875 4.025 0 1 JIAF CC1(C)c2cc(N3CCN(C4COC4)CC3)c(C#CC3CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114800376 BKRSEGHJIYGHPJ-UHFFFAOYSA-N 490.607 4.192 0 1 JIAF CCOC(=O)[C@@H]1[C@H](c2cccc(OC)c2OC)N(c2ccccc2)O[C@]12C(=O)Nc1ccc(F)cc12 205556100 FYLMOHNTKMGJAV-WCYRKSIYSA-N 492.503 4.363 0 1 JIAF CC(C)(C[C@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(O)c1 299841315 ZDRXNMVEXXVGIO-HSZRJFAPSA-N 463.500 4.309 0 1 JIAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3[C@H](O)[C@@]21C 504285186 ACXRFOZINXTJCC-WIJXCSNCSA-N 478.555 4.112 0 1 JIAF biogenic COC(=O)c1cc2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)nc2cc1OC 586967793 FINBLYWRWNLFDQ-GASCZTMLSA-N 493.589 4.207 0 1 JIAF CC(=O)N[C@@H](Cc1nc2c(F)cnc(Br)c2[nH]1)c1ccc(Br)cc1 586985144 KNTMBSGMHMNLOJ-LBPRGKRZSA-N 456.113 4.042 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587039237 DEZKSTDJIVSSRO-GGAORHGYSA-N 480.615 4.319 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc(F)cc1 587171392 YIQNPMRDXRDIKN-LJQANCHMSA-N 461.421 4.091 0 1 JIAF COC(=O)c1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587220193 QJIXLOGUHGRPIF-IBGZPJMESA-N 467.522 4.439 0 1 JIAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(CC2OCCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336525 NPJLRUAXPSAHSY-BUTVSGKSSA-N 487.524 4.305 0 1 JIAF CCOC(=O)C[C@]1([C@H]2CCCN2C(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587229 LSXWMBZXROYQMX-AJFLCOCNSA-N 497.544 4.445 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(=O)NC3CC3)c3ccccc23)N1 587759107 SHJYMEABULHLMI-NPMABZOXSA-N 456.359 4.445 0 1 JIAF CC(=O)Nc1sc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C(=O)O 587847427 XUJRBNANHFSBDP-LILOVNGRSA-N 455.349 4.412 0 1 JIAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n[nH]2)cc1OC 587869789 OTVICGMJJPVFST-UHFFFAOYSA-N 473.411 4.068 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)c2ccccc2C(=O)[C@@H]1c1nc2ccc(Cl)cc2[nH]1 962934152 VDXNSIZTXIFRLS-KCWPFWIISA-N 470.960 4.288 0 1 JIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@@]1(C)[C@@H]3COC(=O)[C@@H]3C[C@H](O)[C@@H]12 1772616967 QWAYDMBQPTVTCO-HQYZUMPRSA-N 492.653 4.290 0 1 JIAF CCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1 1857750988 QBQNTNGYPHAFJA-HXUWFJFHSA-N 460.582 4.064 0 1 JIAF COC(=O)[C@@H]1C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)OC(C)(C)C 2356809033 AMVDDZNEHWMODH-SBUREZEXSA-N 480.561 4.324 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC(C)(C)O2 760330 VXCUEUKQWBWBIC-UPVQGACJSA-N 479.621 4.424 0 1 JIAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)c(OC)c1OC 774046 SFRWXMQAAUCMQZ-DNVCBOLYSA-N 484.549 4.180 0 1 JIAF O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@@H]2c1ccccc1 1656474 BUICXYYUEPTJQC-KLJDGLGGSA-N 460.537 4.233 0 1 JIAF CC(C)Oc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 3929316 NGFBYSBNSWFRFD-SFHVURJKSA-N 466.481 4.317 0 1 JIAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@H]1C 4732505 OVYKXXDVCLBLAQ-SNVBAGLBSA-N 493.301 4.446 0 1 JIAF Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@H]2[C@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O 13153039 HLOGVJRVWAHNFV-MFOVYWPASA-N 467.363 4.121 0 1 JIAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)COc2ccc(F)cc2)cc1 13746857 VXWUBAFTLFMMAC-OUIFVKKZSA-N 493.487 4.010 0 1 JIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-n3cccn3)n2)CC1 13797264 RIGJMEXZMQNBKZ-UHFFFAOYSA-N 462.356 4.308 0 1 JIAF Cc1ccc(CN(C(=O)c2ccco2)c2nc3nc(C)c(Cc4ccccc4)c(O)n3n2)cc1 21660254 CDNYZKWVDOIZFD-UHFFFAOYSA-N 453.502 4.478 0 1 JIAF Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)C[C@H]2N1CCN(CCN2CCN(C(C)C)C2=O)CC1 26659074 RYLUFOUUBWPVCW-XNMGPUDCSA-N 464.629 4.474 0 1 JIAF COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2nnn[nH]2)c1 28220570 SSPUCOWJOYUIGO-UHFFFAOYSA-N 497.511 4.272 0 1 JIAF O=C(O)C[C@@H](CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2 28389887 QVSRFJMJPVOZSA-JOCHJYFZSA-N 493.604 4.378 0 1 JIAF CC(C)(C)OC(=O)NCCCn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21 29124700 ZFBOACKTVBMLBQ-UHFFFAOYSA-N 451.548 4.185 0 1 JIAF O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2cc(Cl)ccc21)c1cccc(C(F)(F)F)c1 33445611 UWIHORFCYNPABM-UHFFFAOYSA-N 462.811 4.360 0 1 JIAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@@H](C)[C@@H]21 33874003 AEFCHFDXZTVNCV-KWKBOOMCSA-N 454.548 4.378 0 1 JIAF Cn1c(=O)c(CCO)c(-c2cc(Cl)cc(CCCO)c2O)c2cc(C(F)(F)F)ccc21 35259912 DCUCNCHPBCPNEA-UHFFFAOYSA-N 455.860 4.043 0 1 JIAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H](n1cnc3c(Cl)nc(F)nc31)O2 72142621 BCTBBPCECTUQDN-JVSIBSRASA-N 461.969 4.408 0 1 JIAF CCCCNC(=O)CN(C)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82073949 ZBSBIDINUOVKKR-UHFFFAOYSA-N 451.367 4.368 0 1 JIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1cccc(I)c1 100018263 VHRNXCIBWURQSB-XMGGNUPJSA-N 455.292 4.493 0 1 JIAF C[C@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCCN(C)C)C[C@]1(c1cccc(O)c1)C2 100918811 UXUWQRWGVZEJFT-OLAVNICZSA-N 463.666 4.204 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3F)CC2)C1 103238195 BVEDPNPKTCWQFK-UHFFFAOYSA-N 481.446 4.263 0 1 JIAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cccc3ccccc23)CC1 104199878 ADBYXJPLNZTDRN-VPUSJEBWSA-N 491.035 4.339 0 1 JIAF COCCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696349 WWDCINWWJYRJFZ-FCHUYYIVSA-N 455.576 4.322 0 1 JIAF N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706495 PAWYDNPYJNAJHA-NWDGAFQWSA-N 483.466 4.452 0 1 JIAF O=C1CC[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1 169707108 ITGBPNBYHMIEKC-AWEZNQCLSA-N 462.403 4.042 0 1 JIAF NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)O)c12)[C@H]1CCCc2cccnc21 200683541 HXSKVZXRXQFNGG-DEOSSOPVSA-N 457.578 4.288 0 1 JIAF CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=C[C@@H](O)[C@@H]12 205165727 RUJGRTKZCHYKHB-IKSCGRQDSA-N 478.564 4.288 0 1 JIAF O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn([C@H]4CCNC4)c3)c2)c1)Nc1ccccc1Cl 219083663 IMARJVJNXLXPIX-FQEVSTJZSA-N 490.955 4.153 0 1 JIAF in-vitro C[C@H]1CN(c2cc(-c3n[nH]c4ccc(-c5cnc(N6CCCC6)s5)cc34)ncn2)C[C@@H](C)O1 225566793 ACXSBSVOUFZGBC-IYBDPMFKSA-N 461.595 4.357 0 1 JIAF C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 255218161 HPHXKNOXVBFETI-XXLMXAABSA-N 462.671 4.268 0 1 JIAF O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4occc34)CC2)CC1 261111468 IDLCGPWMKHMBHA-YMPZKCBVSA-N 454.611 4.483 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 299878946 JZERVTQTYPBGJR-BJLQDIEVSA-N 464.324 4.009 0 1 JIAF Cc1nnc(Cc2ccc(C(=O)Nc3sc(=Nc4ccc5ccccc5c4)[nH]c3C(N)=O)cc2)o1 473179106 RVPBQJLBHLGXSN-UHFFFAOYSA-N 484.541 4.095 0 1 JIAF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5cnnc(O)c5[nH]4)c3)cc2)c1 586879301 HBUIEYAFDGPTRR-UHFFFAOYSA-N 496.435 4.154 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)C(C)C)cc1 586932391 DQGBFJHLCGUTGG-SFHVURJKSA-N 486.491 4.033 0 1 JIAF COC(=O)c1cc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)nc2cc1OC 586948709 LDUKKQVZBQOAIU-UHFFFAOYSA-N 451.504 4.134 0 1 JIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)C[C@@H](C)O1 586968705 QFAXYJCBFRMTON-LKBUQDJMSA-N 463.567 4.136 0 1 JIAF COc1cc(OC)c2[nH]c(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)nc2c1 587092212 SFBWDGSEWGSDFB-UHFFFAOYSA-N 459.465 4.385 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2c1 587235753 RAOAPYWGYOVIEY-IAGOWNOFSA-N 450.605 4.144 0 1 JIAF CCCCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334605 JUELXBBJGUZXIW-ROSOWXQZSA-N 469.509 4.031 0 1 JIAF C[C@@]1(c2ccc(N3CCCS3(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587372688 FXISTALYXRTJFJ-NOZRDPDXSA-N 467.518 4.346 0 1 JIAF COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)ccc1O 587530000 AIXUJPQNLCARSP-IZLXSDGUSA-N 488.492 4.411 0 1 JIAF Cn1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc(Br)c1Br 587548164 SPCXCPHJJUVWIN-IUODEOHRSA-N 480.112 4.354 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587599075 ZEYKLENKOLBNKJ-BORKOYIJSA-N 483.517 4.055 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(-c3cccc(F)c3)nn3cc[nH]c(=O)c23)N1 587732951 OZNSXROKKMIXJO-GIPWTMENSA-N 471.305 4.354 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cccc(N)c1C(=O)c1cccc(N)c12 587748144 VAEKRMPBELJNEP-QVQLBTGDSA-N 452.327 4.123 0 1 JIAF COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CSc1nnnn1C 587842782 GKZCKMNMSRVTPY-GTJPDFRWSA-N 492.418 4.210 0 1 JIAF FC(F)(F)c1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1 653912915 WCTCUKAYRBHVFQ-UHFFFAOYSA-N 490.482 4.265 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@H](c1cc(Br)ccn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622144 ACMQNOUGZPDUOG-OALUTQOASA-N 475.339 4.383 0 1 JIAF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1OCc1cccnc1 962999252 UNLLBFFBHFTPAM-VGOFRKELSA-N 460.864 4.289 0 1 JIAF COc1c(Br)c(Br)c(C[C@H]2C[C@H]2C(=O)O)c(Br)c1OC 1772589413 MLKYCVYECBSALL-PHDIDXHHSA-N 472.955 4.255 0 1 JIAF Cc1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c([C@H]4CCC(=O)N4C)cc3[nH]2)s1 1772615487 FSFGCNSEUFOTBJ-LJQANCHMSA-N 482.587 4.484 0 1 JIAF O[C@H](CNCCc1cnc[nH]1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 1772624376 DXWSUONGKFHWCL-MRXNPFEDSA-N 492.215 4.236 0 1 JIAF CN(C)c1ccnc(-c2cccc(NC(=O)Nc3ccc(I)cc3)c2)n1 1772632037 WZOLPHPHHQRTHT-UHFFFAOYSA-N 459.291 4.458 0 1 JIAF CC1=C2[C@H](OC(=O)/C=C/c3ccccc3)[C@]3(c4ccccc4)C[C@@H](OC(=O)CO)[C@@](C)(O3)[C@@H]2CC1 1911581818 HMIZTNJYJQQHJM-YDIXTDQRSA-N 474.553 4.330 0 1 JIAF CCC[C@]1(C)C[C@@H]2OC(=O)C=C[C@H](C)CC(=O)[C@](C)(O)C[C@H](O)[C@@H](C)C=C(C)CC[C@H]2O1 2356381542 QEXPPXSBKRZXRN-GRNKPEKISA-N 450.616 4.276 0 1 JIAF C[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)[C@H](C)C(=O)O 2356611308 RTNGIMICQRLLNS-PZFAXZSSSA-N 462.671 4.497 0 1 JIAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1nc(-n2cccc2)sc1CC(C)C 2356736650 DIJVRBNNLABWIR-SFTDATJTSA-N 458.672 4.485 0 1 JIAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(SC3CCCCC3)cc1)N[C@@]2(CC(C)C)C(=O)OC 36386547 FDDDKYKKIJMMTE-PIXQIBFHSA-N 472.651 4.335 0 3 JIAF CCCCCC(=O)N1C[C@@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@@H]1c1ccc(C)cc1 61923047 JEWFHEOZMNUBKU-TWJOJJKGSA-N 490.604 4.399 0 3 JIAF CCCCN1CC(=O)N2C[C@@H](c3cccc(OC)c3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2138907 BKRXTAIWPPBZMF-UZTOHYMASA-N 461.562 4.017 0 1 JIAF biogenic O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C(=O)c2ccccc2)cc1 3818351 HODVYAZVXJTHON-UHFFFAOYSA-N 469.541 4.477 0 1 JIAF COc1cc(C2=NN(C(=O)COc3ccccc3)[C@@H](Cc3ccccc3)C2)c(C)cc1OCC(=O)O 35002996 MKNWVGANFMGNMW-NRFANRHFSA-N 488.540 4.094 0 1 JIAF Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2CC(=O)Nc2cccc(C(N)=O)c2)n1 71296749 ZNZRPXONZHXWML-UHFFFAOYSA-N 462.513 4.206 0 1 JIAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NC3CCN(Cc4ccccc4)CC3)co2)cc1 82073055 GKVCLHFUHCUMIE-VWLOTQADSA-N 472.589 4.035 0 1 JIAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82127918 UEMOYNWMUDRXCT-QGZVFWFLSA-N 456.974 4.164 0 1 JIAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCCCc3ccccc3)c2cc1OC 82131345 GKUXQTKEASZNOC-UHFFFAOYSA-N 463.582 4.116 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688809 YNBGRPLIUXSJPN-RLSLOFABSA-N 467.610 4.041 0 1 JIAF COc1cc(-c2c(COC(C)=O)c(COC(C)=O)cc3ccc4c(c23)OCO4)ccc1OC(C)=O 96909336 LVBMROHLSIDFKQ-UHFFFAOYSA-N 480.469 4.296 0 1 JIAF O=S(=O)(N[C@H]1[C@H]2CC[C@H]1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1 101027558 JLUUIRBCSWTDEQ-ASFKBEQZSA-N 493.094 4.219 0 1 JIAF O=C(NC[C@]1(CC2CC2)CC[C@@H](S(=O)(=O)c2c[nH]nn2)CC1)c1ccc(Cl)cc1Cl 101536274 DYUGZRIQEJQQOI-GSXCWMCISA-N 471.410 4.044 0 1 JIAF O=C(Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)[C@@H]1CC1(F)F 116253930 MUNNPAHCNFFASH-SIBVEZHUSA-N 474.467 4.006 0 1 JIAF Cc1onc2c1C[C@@]1(CC2)Cc2ccc(-c3cc(F)cc(Cl)c3)cc2[C@@]12N=C(N)N(C)C2=O 141776612 DNOOGMCBXHNTTH-RPBOFIJWSA-N 464.928 4.156 0 1 JIAF CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)[C@H]1c1ccccc1 146323646 UYOPAJIVCLRWNU-REWPJTCUSA-N 499.558 4.482 0 1 JIAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1 146797013 NWFQUOGEVIWGPG-UHFFFAOYSA-N 457.360 4.109 0 1 JIAF COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cc(C)no2)cc1 169696881 RRGVDRVUDCUKHI-HSZRJFAPSA-N 458.518 4.401 0 1 JIAF CCCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 221287427 RGVVPHRCRWFSGE-UHFFFAOYSA-N 467.591 4.193 0 1 JIAF COc1cc(N2CCN(C(=O)Cn3cnc4c(C(F)(F)F)cccc43)CC2)ccc1-c1cnc(C)o1 299857871 DFNAIMLIXFFPJD-UHFFFAOYSA-N 499.493 4.376 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299878480 JDMWORKAIMWRIR-VDKIKQQVSA-N 481.955 4.487 0 1 JIAF COc1ccc(-c2oc3c(CC=C(C)C)c(OC/C=C/C(=O)O)cc(O)c3c(=O)c2O)cc1 473090803 PKJHTQJNHRDRTP-SNAWJCMRSA-N 452.459 4.408 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349062 PCPDTVGYNHCTFV-CPJSRVTESA-N 458.482 4.027 0 1 JIAF C=CN1CC[C@@H]([C@@]2(c3cccc(Br)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587417402 KCFGGIQDPYJQOF-PMAPCBKXSA-N 454.320 4.093 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCNCC2)(c2ccc(Br)cc2)N1 587683005 SVKRYVIISAQKOY-SPLOXXLWSA-N 497.250 4.034 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C\N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587686041 SGGFOWRIFBSVIR-DWNYAMODSA-N 486.227 4.420 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C[C@H]2COCCN2C(=O)OC(C)(C)C)N1 587762799 UTSBJTQXIUXCNN-VWVPQACVSA-N 457.384 4.364 0 1 JIAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587791868 IYQMQJPHBHISJK-AMXDTQDGSA-N 482.346 4.473 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1c(Br)c(C)nn1C 587863788 IMZNAGURKCYOKO-UHFFFAOYSA-N 457.250 4.461 0 1 JIAF Cc1cc(-c2nnc(SCCCN3C[C@H]4CCN(c5ccc(C(F)(F)F)cc5)[C@H]4C3)n2C)on1 653730851 MRFCADRSWRCQFQ-APWZRJJASA-N 492.571 4.490 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@](Cc1cc3ccccc3o1)(C(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636036 XSFBJOCOLALLHL-IDISGSTGSA-N 493.512 4.404 0 1 JIAF CC(C)Oc1ccc([C@@]2(c3ncco3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962665204 LOIGTGWUHFVYPQ-SXOMAYOGSA-N 457.530 4.401 0 1 JIAF Cn1cc([C@@]2(c3ccccc3C(=O)O)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1C(=O)O 962713396 RLWADJGYSHGBKL-QUGAMOGWSA-N 480.561 4.216 0 1 JIAF Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963905496 XTGVLCOYDYEHTD-WXTAPIANSA-N 450.535 4.444 0 1 JIAF COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc([C@H](OC)[C@@H]3CCOC3)c(Cl)c2C1=O 1772573357 AZFROWZIMGUVBM-LRTDBIEQSA-N 481.376 4.334 0 1 JIAF Cc1nnc2n1[C@@H]1CCN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@@H]1CC2 1772579205 FQDNCFMDNVWTMH-RJGXRXQPSA-N 471.596 4.469 0 1 JIAF CC(C)CN1CC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)=Cc2ccccc2C1=O 1772606797 NDTMOVCEXNAAHL-UHFFFAOYSA-N 496.614 4.078 0 1 JIAF O=C(Cc1nc(C2CC2)oc1C1CC1)Nc1cc(C(=O)c2cn(C3COC3)c3ccncc23)ccn1 1772628912 NXELAXAKIADTQM-UHFFFAOYSA-N 483.528 4.158 0 1 JIAF Cc1cc([C@H]2CS(=O)(=O)Oc3c2c(C)nn3-c2ccccc2F)ccc1Br 1857564171 CYIYHDKSJPUTCB-CQSZACIVSA-N 451.317 4.245 0 1 JIAF Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)cs3)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857589292 QZMNZOKFKLHUKQ-UHFFFAOYSA-N 486.601 4.308 0 1 JIAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(C(=O)NC4CC4)ccc3F)cc1CC2 1857743829 ULBYJMFYSWLCCN-UHFFFAOYSA-N 457.505 4.151 0 1 JIAF Cc1ccc(Nc2nc(=N)[nH]c(=Nc3c(Br)cc(C)cc3Br)[nH]2)cc1 1857768751 UKGCJHGMQPCXEM-UHFFFAOYSA-N 464.165 4.335 0 1 JIAF CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 763308 GZUUZRNTDWHLRI-OAQYLSRUSA-N 497.661 4.378 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4042167 JNRVVJQDWJNMBC-BDYUSTAISA-N 456.590 4.487 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079470 JDMWORKAIMWRIR-ARNLJNQMSA-N 481.955 4.487 0 1 JIAF CCCn1c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)Nc4ccccc4C(C)=O)cc3)nc2n(CCC)c1=O 13806307 AAYAXEYKWMOSAT-NTCAYCPXSA-N 499.571 4.228 0 1 JIAF CN(C)C[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 22939391 BWZDZVYAFFWRJC-NDEPHWFRSA-N 471.653 4.038 0 1 JIAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)c2ccc(F)cc2)c1 26180500 PQKFOAMJGPGDQO-UHFFFAOYSA-N 489.952 4.248 0 1 JIAF CN(C)C(=O)[C@@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 28702982 YVVQSZLGJUIREJ-MRXNPFEDSA-N 459.506 4.482 0 1 JIAF CC(C)CNC(=O)[C@H]1S[C@@H](c2cccc(C(F)(F)F)c2)N(CCc2ccccn2)C1=O 28819488 DDDWAAYRNIUNPE-NQIIRXRSSA-N 451.514 4.058 0 1 JIAF CC(C)(Oc1ccc(S(C)(=O)=O)cc1)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242557 XBKOWOLBIDWMHF-PMPBWVOASA-N 489.590 4.184 0 1 JIAF CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CC[C@H]4O)c3c2-c2ccccc2)cc1 39470904 KETKNUMQXCOGMK-RBBKRZOGSA-N 457.578 4.415 0 1 JIAF Cc1cc(C)cc(Sc2c(CN3CCC(O)CC3)c(C)[nH]c(=O)c2I)c1 45315562 LDHWLPSWQGWMOX-UHFFFAOYSA-N 484.403 4.013 0 1 JIAF C[C@H]1CCCN(Cc2cc(CN3CCC[C@@H](C)C3)cc(CN3CCC[C@H](C)C3)c(=O)c2O)C1 64245775 UAMPJSDMHKPUDU-VJBWXMMDSA-N 455.687 4.448 0 1 JIAF O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccccc1 64513351 OKRMUEPTQQXUAD-UHFFFAOYSA-N 499.640 4.490 0 1 JIAF CNc1nc2cnc(Nc3ccc(C(=O)OC)cc3)cc2n1-c1cc(OC)c(OC)c(OC)c1 82082060 JDEDKYHEJTXILB-UHFFFAOYSA-N 463.494 4.018 0 1 JIAF COCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144943 FYSRLCUVUPYLLE-UHFFFAOYSA-N 494.592 4.279 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2 95688324 KZQLWMFDTATSFP-BVFVYWQFSA-N 497.636 4.050 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc2ncc(-c3ccccc3F)cc2C1=O 95700028 WIOZUZDNYVUERU-MVYHEMRASA-N 495.570 4.379 0 1 JIAF COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3cc(C)ccc3c2=O)cc1 113770740 ZCNRGLKRZFMMNC-UHFFFAOYSA-N 497.551 4.329 0 1 JIAF CC(=O)N(C[C@H](O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1 218399737 VAIDSUPAVKELPW-AREMUKBSSA-N 454.574 4.012 0 1 JIAF Cc1nc(/C=C/[C@@H]2C/C=C\CCC[C@@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 238760363 SZLNOQJINZWMEH-JYHOPFBMSA-N 463.640 4.486 0 1 JIAF O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3c(c2)OCCO3)CC1)c1cccc2ccccc12 253665757 DEQLKPULTLAOCN-MEMLXQNLSA-N 480.630 4.486 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)cc1 586950141 BFXSGUYYEQIDSX-UHFFFAOYSA-N 450.236 4.263 0 1 JIAF Cc1c(-c2ccc(Cl)c(S(N)(=O)=O)c2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586994598 XYIZZUBHWHPBTG-UHFFFAOYSA-N 450.903 4.428 0 1 JIAF Nc1ccnc2[nH]c([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587012771 ZGQHYYHQNUNEPC-IBROPGEBSA-N 476.962 4.170 0 1 JIAF Clc1ncc(I)c2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587042338 SIEHFRNTPHVTMC-NWDGAFQWSA-N 456.740 4.162 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cn(C)cc4C(F)(F)F)[nH]c3c2)cc1 587115397 MWDLCWPQEZXERK-UHFFFAOYSA-N 450.442 4.397 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc1)[C@@H](C2)C3=O 587441331 FSQCCIQOBUTDRC-SQJMNOBHSA-N 464.562 4.237 0 1 JIAF CCn1cc(I)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587566961 BCZJULXQBMOOIL-JXFKEZNVSA-N 476.270 4.090 0 1 JIAF Cc1cccc(N2C[C@@H](C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)CC2=O)c1 587657291 TZZYZKKJPQCMQW-KRWDZBQOSA-N 459.452 4.343 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587762884 UXYLGKAZFVSCGN-QVXRUGPVSA-N 485.394 4.138 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587773766 KVOMXLTUGXJALX-XLJMECGKSA-N 455.368 4.116 0 1 JIAF CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962698877 DAIKULHQQCPEOI-BBTUJRGHSA-N 489.849 4.323 0 1 JIAF C[C@H]1CC2=C(C=C(c3ccc(Br)cc3)NN2)[C@]2(C1)NCCc1ccc(C(=O)N(C)C)cc12 962930582 LWWKTQFOPMVVDR-YHAMSUFESA-N 493.449 4.325 0 1 JIAF CS(=O)(=O)c1ccc([C@@]2(CCO)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1 1772616367 SFBZRXGHYCXLLK-RUZDIDTESA-N 481.549 4.149 0 1 JIAF C[C@H](NC(=O)c1cnn(C)c1N)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772636671 QXTQODHZDGPRCG-JTSKRJEESA-N 495.574 4.086 0 1 JIAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356301931 HZLWKBBXVSELAY-VWPQPMDRSA-N 454.590 4.470 0 1 JIAF CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(C)Cc1nccs1 61905335 MWARUZPCADPMMR-UHFFFAOYSA-N 451.552 4.259 0 3 JIAF CCCOc1ccc([C@@H]2CN3C(=O)CN(C4CC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2161246 ZJANAWUYRPPKFZ-WTYVLRPYSA-N 473.573 4.159 0 1 JIAF biogenic Cc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1 13490397 CGKIMAMLPGQXAA-UHFFFAOYSA-N 473.533 4.344 0 1 JIAF CN1CCC[C@@H]1CCNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1 13836733 LHTYYTSEXVREGZ-HHHXNRCGSA-N 464.698 4.065 0 1 JIAF COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4)C(=O)N32)cc1 16042270 MKUYVFLNPYUMTG-ISKFKSNPSA-N 451.482 4.437 0 1 JIAF biogenic O=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1 26478358 URDJGFUQDHFRGF-UHFFFAOYSA-N 458.603 4.021 0 1 JIAF CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21 63298076 HMBDNAGIIDHKKM-UHFFFAOYSA-N 455.540 4.387 0 1 JIAF COc1ccc(Cl)cc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1 72173408 SMDCOYCKERWTAT-UHFFFAOYSA-N 484.040 4.358 0 1 JIAF C[C@H]1CN(c2nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3)c3ccccc3n2)CCN1 84634174 NWYRPAXTBAYAHR-SFHVURJKSA-N 470.552 4.431 0 1 JIAF CNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1 95557507 JVBGFQFFBPVDIF-QGZVFWFLSA-N 492.089 4.228 0 1 JIAF CN1CCCc2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3ccccc3)ccc21 95590497 ISGOYOWPVRDKDB-XTEPFMGCSA-N 471.645 4.296 0 1 JIAF CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncn3)cccc2C1=O 95665583 UFRGBRIGTIMRJD-HXUWFJFHSA-N 493.995 4.126 0 1 JIAF COc1ccc(-c2csc(C(=O)N3CCC[C@@H](C(=O)P(=O)(OC)OC)C3)c2)cc1OC 96282719 BDVMNXIMYHNTEE-OAHLLOKOSA-N 467.480 4.297 0 1 JIAF Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2cc(C(F)(F)F)ccn2)n1 96909841 WECQEHCRDXGGON-KRWDZBQOSA-N 468.483 4.368 0 1 JIAF CNc1ccc(-c2nc(=O)n(CC[C@]3(C)CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131465 MEMZMTDLGYXQLT-SANMLTNESA-N 485.548 4.001 0 1 JIAF CCn1c(=O)/c(=C2\Sc3cccc(Cl)c3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 103247319 UOOYAIWBMITYCZ-ZNTNEXAZSA-N 499.106 4.117 0 1 JIAF CC[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1 103252145 MVFBAUBSQIGJEG-ZZLPTCMGSA-N 450.608 4.254 0 1 JIAF O=C([C@@H](c1ccc(Cl)cc1)c1cncnc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 103302034 PXISBMZXCKNRIL-FQEVSTJZSA-N 461.875 4.025 0 1 JIAF CN(C)[C@@H](COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103303135 PMIWBIXSAYKRGF-SFHVURJKSA-N 461.419 4.353 0 1 JIAF COc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SCCN4CCOCC4)nc(O)c32)c1 103531289 WWFZIQZSMJLXEN-FQEVSTJZSA-N 496.633 4.465 0 1 JIAF CO[C@]12CC[C@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 106048712 RMRJXGBAOAMLHD-IJWXAEQVSA-N 467.650 4.414 0 1 JIAF CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC(=O)O 137585918 HEGAQIZAKRFNGS-VWCIBPBZSA-N 494.713 4.226 0 1 JIAF CC(C)c1cc(Nc2cc(N3CCN(C)CC3)nc(NCc3cc(-c4ccc(F)cc4)no3)n2)[nH]n1 139881028 QTABSWJOYFGESH-UHFFFAOYSA-N 491.575 4.225 0 1 JIAF O=C(CN1CCCC1=O)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 145496479 NBDCVIITWDMRNO-OAQYLSRUSA-N 463.559 4.240 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@@]12Cc1ccc3ccccc3c1C2 169369136 WWHBVDPXSKVTSJ-VMSRUISGSA-N 493.603 4.074 0 1 JIAF Cc1noc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3COC(C)C)cc2)n1 169696609 KFSJFGNSRGVBME-DHIUTWEWSA-N 475.545 4.468 0 1 JIAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@@H](C(F)(F)F)C1 169699305 GATKXKCLQKNCTC-SNVBAGLBSA-N 486.470 4.435 0 1 JIAF CC(C)c1cc(Nc2cc(OCCN(C)C)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1 203005700 FFTRBMSFVYUPGN-UHFFFAOYSA-N 462.558 4.274 0 1 JIAF COC(=O)[C@@H](C)Cn1c(=O)cc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O 221183352 QEUWISIWCGYFBE-KRWDZBQOSA-N 485.968 4.052 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299886760 XSJWAENJUJHBMW-VARILPKDSA-N 487.940 4.158 0 1 JIAF COc1cc(CN=c2nn[nH][nH]2)cc(Cl)c1OCc1cccc(COc2ccccc2)c1 473154787 LTEQDOGWRTUYCJ-UHFFFAOYSA-N 451.914 4.054 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3oc4c(c3C)[C@@H](O)CCC4)nc2c1 586903361 JPHGOEKKPYSORO-SFHVURJKSA-N 453.520 4.310 0 1 JIAF C[C@@H]1CN(C(=O)[C@H]2Cc3nc4ccc(O)c5c4c(c32)-c2ccccc2C5=O)CCN1C(=O)OC(C)(C)C 586988423 RBASJNMXLVASBG-QAPCUYQASA-N 499.567 4.259 0 1 JIAF Cc1ccc(S(=O)(=O)N2C[C@H]3c4nc5ccc(O)c6c5c(c4[C@H]3C2)-c2ccccc2C6=O)cc1 586994429 RPCLWVJZEHNRBO-RBUKOAKNSA-N 468.534 4.346 0 1 JIAF COC(=O)Nc1ccc(-c2nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3[nH]2)cc1 587243083 DSIUKDYKVYYFFW-UHFFFAOYSA-N 498.587 4.408 0 1 JIAF C[C@]1(c2ccc(NS(C)(=O)=O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337770 VWHXCPUOTOSJTO-FYYLOGMGSA-N 459.470 4.316 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccc(I)cc1)([C@@H]1CCCO1)[C@@H](C2)C3=O 587428536 PEJDHBWFROZUFK-MDKPJZGXSA-N 462.283 4.122 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccccc1[S@@](=O)c1cc(OC)ccc1OC)[C@@H](C2)C3=O 587450294 SNGVVGXUIRIXGN-MHJFCCQBSA-N 450.512 4.368 0 1 JIAF CC(C)(C)n1cc2c(n1)[C@@]1(CC3(CCNCC3)O2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582948 RUYHDPMRHKLNEY-IDISGSTGSA-N 475.545 4.106 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CNc3cccc(OC)c3)c(=O)c3ccccc23)c(O)c1 587666916 IEBJTZSUGWQDNJ-UHFFFAOYSA-N 472.545 4.376 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)CNc3nc4ccccc4s3)c(=O)c3ccccc23)c(O)c1 587671568 ZXXHYZJKXHNIRR-UHFFFAOYSA-N 499.596 4.977 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587686045 SGGFOWRIFBSVIR-XVAKNOSCSA-N 486.227 4.420 0 1 JIAF CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCN1CCOCC1 587773158 JOGUJLNOWYQAJM-UPCLLVRISA-N 493.417 4.322 0 1 JIAF O=C(NCc1cccs1)c1cc([C@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c[nH]1 962901957 UUKMRIFARNNDTQ-HOFKKMOUSA-N 489.572 4.231 0 1 JIAF COc1ccc(CCNc2c(-c3[nH]cnc3C)nc3ccc(Br)cn23)cc1OC 1857568028 CJSKRUQCSFWJQK-UHFFFAOYSA-N 456.344 4.467 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCCc3cnc[nH]3)C[C@H](c3ccccc3F)N12 2356491439 KVICJBLFDNXICL-QWBXGMEYSA-N 487.579 4.207 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C[C@@H](C)[C@H]2[C@H]3C1(C)C 2356505832 RHWBXHMGEUYAJL-YUURMKHVSA-N 474.594 4.191 0 1 JIAF COc1cc(C=CC(=O)N2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 2356740745 HVOLBQUGFVRMJR-IYKJZBSOSA-N 495.572 4.349 0 1 JIAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)OC[C@@H]1[C@H](C)O[C@H](OC[C@@H]2[C@H](C)OC(=O)[C@@H]2C)[C@H]1C 2356747488 ZFWVWJMEIUIICD-RKPMXFRCSA-N 464.599 4.083 0 1 JIAF CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C 2356814279 BZJPLRRTRBOZJC-WDMODDMQSA-N 454.629 4.339 0 1 JIAF Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3ccccc3)Cc3ccccc3)CC2)cc1 8680169 ULEKEHNGDDXHTH-SANMLTNESA-N 492.641 4.046 0 3 JIAF C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12)c1ccccc1 95567796 FKLFVHDMQABLKD-XZZVZQAVSA-N 469.585 4.313 0 3 JIAF CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@H]21 95888034 DUCVRELIWTZJHA-GZGNHOFSSA-N 497.636 4.035 0 3 JIAF COc1ccc(CCN[C@@H]2CC(C)(C)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1OC 771348 RGJZXULGOLVCHI-RBBKRZOGSA-N 468.594 4.047 0 1 JIAF COCOc1c([C@H](OCOC)c2cnc(Sc3ccccc3)n2C)ccc(OC)c1OC 17258689 JLXPFFHIOZTYEU-FQEVSTJZSA-N 460.552 4.281 0 1 JIAF O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12 20377585 OZEVOBCJYSOOIP-QHCPKHFHSA-N 463.603 4.131 0 1 JIAF NCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(-c3ccccc3)cc2c1=O 27881533 DKSCZFUABBXMJO-UHFFFAOYSA-N 468.601 4.094 0 1 JIAF CCOc1ccccc1N1CCN(CCC[C@@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1 28712814 BUSRXNBLQQVZCO-OAQYLSRUSA-N 453.583 4.198 0 1 JIAF CC(=O)N1[C@H]2CCC[C@@H]1C=C(CN1CCC(NC(=O)Nc3cccc(OC(C)C)c3)CC1)C2 28979970 BGASECYWIDYDAE-RPWUZVMVSA-N 454.615 4.159 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NC2CCCCC2)co1 34412217 JIIFXFMPPVBISA-AYEXWZOKSA-N 452.551 4.258 0 1 JIAF CCN(C)c1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2 72118756 LXTJQXJODRSMRG-UHFFFAOYSA-N 450.587 4.166 0 1 JIAF O=C(O)C[C@H]1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21 73197609 DLNBXCYVDZWCQE-LBPRGKRZSA-N 467.387 4.487 0 1 JIAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82127913 UEMOYNWMUDRXCT-KRWDZBQOSA-N 456.974 4.164 0 1 JIAF COCC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCOC2 95560613 BBCHHCOEPRSMOS-UHFFFAOYSA-N 472.485 4.127 0 1 JIAF O=C(CN1CCOCC1)Nc1nc(-c2ccc(O)cc2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 95574905 NFBPUQMXXCXAGG-UHFFFAOYSA-N 493.926 4.128 0 1 JIAF CCc1[nH]c2nc(Sc3ccc4ccc(C(=O)O)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl 95588331 TWWFTCUHAFSKLR-LBPRGKRZSA-N 468.970 4.109 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 95709435 YQGAKIQJRGADCP-CEYNDMKZSA-N 495.595 4.170 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(=O)c2ccccc2F)CC1 95868437 KTZGMNWRFUOXHD-DEOSSOPVSA-N 477.580 4.249 0 1 JIAF O=C(O)C[C@H](NC(=O)c1cc(O)n(-c2ccc(Cl)cc2)n1)c1cc(Cl)ccc1Cl 101564288 BHEFPNQWFLIWRK-HNNXBMFYSA-N 454.697 4.484 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1 114599386 FBKYNXBETLTSPE-UHFFFAOYSA-N 499.489 4.484 0 1 JIAF CC(C)(C)OC(=O)N1CCC(n2nnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc32)CC1 204226200 WXPALRVVGOEAKL-UHFFFAOYSA-N 456.568 4.074 0 1 JIAF CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1 205309172 KTBKRHUBYKAUFQ-UHFFFAOYSA-N 450.546 4.101 0 1 JIAF O=C(NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)CC1)[C@@H]1COc2ncccc21 205625713 LHYBTGRAPULROV-QZTJIDSGSA-N 455.427 4.165 0 1 JIAF NCCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(CO)cc3)n21 207220866 GPUYNLZUUOVRON-SFHVURJKSA-N 459.468 4.236 0 1 JIAF COc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2C 225969039 HZLCHWSLOVSIJO-LLVKDONJSA-N 451.836 4.103 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(Cl)cnc3[nH]2)cc1 586949376 TXEPMHMYRYQJBH-UHFFFAOYSA-N 488.953 4.495 0 1 JIAF O=Cc1cc(Br)cc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 586983016 TYDIAVAIURRRKX-UHFFFAOYSA-N 462.472 4.458 0 1 JIAF CCS(=O)(=O)c1ccc2nc([C@H]3CCC(=O)N(CCOC)[C@@H]3c3ccccc3Cl)[nH]c2c1 587062169 DCYKOOUHJGEMHN-HTAPYJJXSA-N 475.998 4.104 0 1 JIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc(F)cc1 587169656 GCWWHKMZNMEWLZ-QGZVFWFLSA-N 450.417 4.184 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(CO)cc2[nH]1)OCc1ccccc1 587203583 LWDAZIYNBGFRFS-HSZRJFAPSA-N 459.502 4.156 0 1 JIAF C[C@]1(c2ccc(S(=O)(=O)NCc3ccco3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607115 KLQXHNQYIIJDLY-ZEQKJWHPSA-N 491.521 4.341 0 1 JIAF CC(C)(C)NS(=O)(=O)c1ccccc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658516 SRUIEFPHOOTFPN-UHFFFAOYSA-N 469.513 4.408 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(c3ccc(F)c(F)c3)N=C2C(=O)O)N1 587725150 NWIMUNPJIMSBBE-WVDJIFEKSA-N 466.257 4.070 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)N1 587737588 YDGYBEGYIUKOBF-FIKIJFGZSA-N 493.377 4.245 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC)N[C@H](C)Cc1ccc(F)c(Br)c13 587769289 AGFMYWDHRFBTOW-QIHWTGBISA-N 497.405 4.138 0 1 JIAF COc1cc(OC)c([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587810927 YLKMKHXLBGPXAB-VERVWZFWSA-N 482.346 4.257 0 1 JIAF Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)CCn2cnc3ccccc32)n1 618017176 HMBJNKRBZQFQNU-QHCPKHFHSA-N 484.560 4.170 0 1 JIAF C[C@H](Oc1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br)C(=O)O 962656527 BGRXNZLMYKEXRD-VKTBLYMOSA-N 499.361 4.037 0 1 JIAF CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@]2(C)c3ccsc3CCN2Cc2ccco2)cc1 962714111 YLLQPABKTCXVEE-XMMPIXPASA-N 488.631 4.148 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1c(Br)cccc1I)NCC2 962930866 ZJCXQJGSQSVPQP-LJQANCHMSA-N 499.190 4.165 0 1 JIAF COc1cccc2c3c(cnc12)CCN[C@@]3(COc1ccccc1C(N)=O)c1ccc(Cl)cc1 963057148 LSDUTIKWDZJCFO-MHZLTWQESA-N 473.960 4.464 0 1 JIAF CN1C=C(C(=O)O)[C@@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(Cl)ccc21 963171578 JWCOUZXATAMIAQ-VLIAUNLRSA-N 487.261 4.273 0 1 JIAF CCOC(=O)CCCCCC[C@@]1(c2ccc(OC)cc2OC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963505390 ANEFYYAWJQYCOM-DWACAAAGSA-N 499.604 4.464 0 1 JIAF COCc1cc(O)nc(SC[C@]2(c3ccccc3F)N[C@@H](C)Cc3c(OC)ccc(OC)c32)n1 963612079 RXUMMDHFLMHGDJ-ODCWNRFASA-N 485.581 4.055 0 1 JIAF COc1ccc(-c2oc3c(OC)c(OC)cc(OCCN4CCCCC4)c3c(=O)c2O)cc1 1772608470 YXDGITMZCFTXQG-UHFFFAOYSA-N 455.507 4.056 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cccnc2)c1 1772638926 JYVOXOFNUOWGFP-HNNXBMFYSA-N 458.440 4.113 0 1 JIAF O=C(O)C[C@H](NS(=O)(=O)c1ccccc1Br)c1ccc(Cl)cc1Cl 1857748465 GPAFIMCCEYQHCQ-ZDUSSCGKSA-N 453.141 4.250 0 1 JIAF CCNS(=O)(=O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1 1911586485 MTDNVHZNAWOZSL-UHFFFAOYSA-N 483.594 4.341 0 1 JIAF CCCCN=c1[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)Nc1ccccc1 2356322381 XTDRFVZVOBXRFH-PGIHDORESA-N 471.667 4.221 0 1 JIAF C=CC(=C[C@]1(C)CCCC(C)(C)C1)[C@@H]1[C@H](OC(C)=O)O[C@@H]2O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]21 2356844000 NRNPDUZKOOUJSU-HRLATPQRSA-N 464.555 4.034 0 1 JIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccccc1 61921693 GMUBIISNZYXYCN-DEOSSOPVSA-N 490.648 4.099 0 3 JIAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC 774948 CVNYPAIQKGXOQB-MSOLQXFVSA-N 470.497 4.207 0 1 JIAF C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@]21C 14782114 WAJCGTCCWFRXDF-ZXKYOCSVSA-N 478.607 4.325 0 1 JIAF endogenous,in-man Cc1c(C(=O)N2CCC[C@@H](C)C2)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12 34860711 ZFODSCHLNHTARI-MRXNPFEDSA-N 453.587 4.338 0 1 JIAF CC(C)c1ccc(COc2cc(NC(=O)Cc3cccnc3)ccc2N(C)S(C)(=O)=O)cc1 45287056 HYEYSOSRZJXGML-UHFFFAOYSA-N 467.591 4.361 0 1 JIAF c1ccc(Cn2nnnc2[C@H](c2ccc(-c3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1 62225151 AJZCGKROIWRVES-NDEPHWFRSA-N 479.632 4.433 0 1 JIAF COc1ccc(COC2CCN(c3ncnc(Nc4cccc(NC(C)=O)c4C)n3)CC2)cc1 72107147 VFZIAHIGUJIRIA-UHFFFAOYSA-N 462.554 4.076 0 1 JIAF COc1cc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)c(OC)c(OC)c1OC 72175706 WMEXQYQNBCJWGE-UHFFFAOYSA-N 462.550 4.190 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)Nc3ccccc3)cc2)cc1)C(=O)O 73139750 PUUOXNVTGQRRJI-JOCHJYFZSA-N 468.531 4.352 0 1 JIAF COc1cccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(-c3ccccc3C)n2)c1OC 82068982 BJNGPPCURZOAAJ-QHCPKHFHSA-N 499.567 4.325 0 1 JIAF CN(C)CCCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081529 KKOKNVUPJYKHOY-KRWDZBQOSA-N 450.004 4.201 0 1 JIAF CN(C)[C@@H]1CCc2c(c3cc(F)ccc3n2S(=O)(=O)c2ccccc2Br)C1 95550235 MJQFUPOXSCIJJC-CQSZACIVSA-N 451.361 4.199 0 1 JIAF Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1 95574350 HZMDOJYDKAZVJW-XZOQPEGZSA-N 462.598 4.268 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95691580 UTSKQZKBDSTIJA-QZMQVMSPSA-N 489.016 4.420 0 1 JIAF CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 100288829 NQLZPTUXEBCYSY-HMQOUSPZSA-N 493.648 4.148 0 1 JIAF CC1(C)C[C@@H]2C3=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O 100777724 AYDKOFQQBHRXEW-JGVDPDDJSA-N 490.725 4.054 0 1 JIAF endogenous,in-man CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2c(Cl)cccc2Cl)[C@@H]1C5 101038338 WOAFLDTXSHAUKV-ZNEWLNCYSA-N 460.357 4.277 0 1 JIAF O=C(O)C[C@@H](NC(=O)c1cc(O)n(-c2ccc(F)cc2F)n1)c1cccc(Cl)c1Cl 101564369 JKECXGITQCQZLP-CYBMUJFWSA-N 456.232 4.109 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)Cc2ccccc2OC)C1 104551818 GLVNJZJVINNNJE-WBVSZOJQSA-N 470.654 4.211 0 1 JIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)ncnc12 114347333 HJSKYXYROPNQCA-UHFFFAOYSA-N 481.434 4.492 0 1 JIAF CC(C)(C(=O)O)n1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1 116147807 KMLOPXDUQAYXNF-UHFFFAOYSA-N 486.454 4.368 0 1 JIAF CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C\C=C\[C@@]1(C)[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 169363523 BETWJVSOUGHVOY-XZLTVUOKSA-N 452.591 4.489 0 1 JIAF O=C(OCc1cn([C@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1 195387825 GMYBBXASCJFCTF-UODIDJSMSA-N 488.588 4.091 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1 199374500 RQEQPPMWXBAZEE-UHFFFAOYSA-N 487.564 4.012 0 1 JIAF NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4)CC3)cc2)c1 223206725 QDNDGTZHSMYBCZ-UHFFFAOYSA-N 472.589 4.143 0 1 JIAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1C[C@@H]31 299810636 QLBBWWUOSBXYAX-VEIVPZTASA-N 495.667 4.227 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 299875625 DFINMDMDLOERNA-WBVCSIPVSA-N 477.941 4.461 0 1 JIAF O=C1N[C@]2(CCCC[C@@H]2c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1 474609253 OOGYPFJFLNRENV-NAKRPHOHSA-N 460.622 4.237 0 1 JIAF CN(Cc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1)S(=O)(=O)c1cccnc1 586928839 LCBBYIKPFCGFRM-UHFFFAOYSA-N 489.479 4.050 0 1 JIAF CC1=C(c2ccc3nc([C@@H](c4ccc(Br)cc4)N4CCCC4)[nH]c3c2)NNC(=O)C1 586983833 CXUGATLOLFKASL-JOCHJYFZSA-N 466.383 4.266 0 1 JIAF O=C(c1ccc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c2c1)N1CCN(CCO)CC1 587123571 DSRPXWMRCWQSQU-BAQGIRSFSA-N 476.524 4.095 0 1 JIAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc12 587130733 PLXWCWMSEBYLHI-UHFFFAOYSA-N 498.515 4.030 0 1 JIAF COCCCNc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587378773 WOALMZLFOSGSOF-GBXCKJPGSA-N 456.539 5.019 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3 587461319 MEKNNEUOJODUSI-QRQCRPRQSA-N 463.408 4.057 0 1 JIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)([C@H]1CCCN1C(=O)OC(C)(C)C)CC2=O 587484999 HWBHVIBMFSDWBE-NLFFAJNJSA-N 461.555 4.401 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1nc(Br)cnc1Br 587548730 VMNDNATWVPLKPI-GUYCJALGSA-N 478.096 4.410 0 1 JIAF Cc1nc(O)c(I)cc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587738386 NYEFWHDEUNOIAR-RBHXEPJQSA-N 491.142 4.400 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccn(Cn2cc(Cl)cn2)n1 587854415 DXZRSZMRNUKQPJ-UHFFFAOYSA-N 465.728 4.496 0 1 JIAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@]2(c1ccc2c(c1)OCCO2)C1CCNCC1 962693598 CPCXNVAWUGJPHO-FQRUVTKNSA-N 454.611 4.204 0 1 JIAF NC(=O)c1cc([C@@]2(c3ccc(Cl)cc3Cl)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c[nH]1 962760507 FSTZJZUWYBTFEX-DYESRHJHSA-N 482.289 4.358 0 1 JIAF CO[C@H]1CC[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5F)cc4c32)C1 1772595725 QNJITDREARMZMY-OALUTQOASA-N 493.583 4.160 0 1 JIAF C[C@@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CC[C@@H](C(C)(C)O)C4)ccc23)C1 1857553092 XWVNNGZGEXVXFB-BFIDETRKSA-N 460.018 4.156 0 1 JIAF CCN(CC)CCOC(=O)c1ccc(NC(=O)C2=C[C@H]3C(c4ccccc4F)=NN(C)[C@H]3S2)cc1 1857746374 LFRRMRUOXODPAU-CPJSRVTESA-N 496.608 4.186 0 1 JIAF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 2356429302 QUGMJAYSRDUJID-NCZVLRSPSA-N 458.683 4.469 0 1 JIAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@@]2(C)[C@@H](O)C[C@H]1COC(=O)Cc1ccccc1 2356497211 FIJYSEWOBHAWFY-HXWKHJNKSA-N 470.606 4.306 0 1 JIAF CC(C)[C@H](C)[C@@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C(=O)O 2356588220 MBVPEZAEJMWGBF-MIBGYLPWSA-N 474.682 4.497 0 1 JIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC[C@H]3CCCO3)C[C@H](c3ccccc3F)N12 2356656819 YYHHDVFRVXBRKV-DRPAQKCLSA-N 477.580 4.420 0 1 JIAF COc1ccc(C2=NO[C@@H](Cn3nc(C(=O)NCc4ccco4)cc3-c3ccccc3)C2)cc1 36384198 FUFCTFAILVTBGF-JOCHJYFZSA-N 456.502 4.275 0 3 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4041003 ZINSQBKIJBAQKI-GMAHTHKFSA-N 460.981 4.095 0 1 JIAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCc2ccccc2N)c1 4080147 LISXAGPNOSXVMF-AOYPEHQESA-N 459.546 4.474 0 1 JIAF C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1 4148866 UNQAFCRGVDNAIH-BHYGNILZSA-N 485.469 4.095 0 1 JIAF CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(F)cc2)cc1 13487671 HDQQMCAWIOCJQX-UHFFFAOYSA-N 450.491 4.294 0 1 JIAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O 26378032 HQQWJMHWSCQSQO-NOZRDPDXSA-N 498.583 4.054 0 1 JIAF CCOC(=O)CC[C@@H](C(=O)OCC)N1C(=O)CS[C@H]1c1cccc(Oc2ccccc2)c1 26967127 AADAFUXSFAXHGZ-REWPJTCUSA-N 457.548 4.328 0 1 JIAF CN1CC[C@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)C1 28394508 XNCXMOJZOJYPBA-OALUTQOASA-N 494.583 4.336 0 1 JIAF CCOc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCCN=C32)cc1OCC 45245722 TWIURROXDBTAGU-HHHXNRCGSA-N 473.552 4.361 0 1 JIAF COC(OC)[C@H](CCc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 82061049 KQRRGYWDSSOYDD-XZOQPEGZSA-N 456.583 4.064 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82199186 NJJJTNVGYOKKLF-RXVVDRJESA-N 499.048 4.080 0 1 JIAF COc1cc(C(=O)NC(=S)Nc2ccc(C)c(NC(=O)c3ccccc3)c2)cc(OC)c1OC 84654790 NQAUEOAYCLBHRR-UHFFFAOYSA-N 479.558 4.400 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2ccccc2C1=O 95872875 QXIWLMKZHSHPSY-WENCSYSZSA-N 486.612 4.484 0 1 JIAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(C(F)(F)F)c3cc(F)ccc3n2)c1 114079126 GWWXECIWSOTRAV-UHFFFAOYSA-N 472.446 4.162 0 1 JIAF CC(C)[C@@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 118193736 IYXJFNAYJSQZSH-YKSBVNFPSA-N 450.023 4.053 0 1 JIAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)F)nc12)N1CCC(O)CC1 118394158 XJFZMEWLTKRUAV-LJQANCHMSA-N 474.487 4.136 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OC(F)F 169695688 RVXCJHVXGTUSRS-WOJBJXKFSA-N 454.429 4.441 0 1 JIAF CC(C)Nc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 169703522 CFWHANSANURLAW-UHFFFAOYSA-N 483.580 4.049 0 1 JIAF COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ncsc4-c4ccc(OC)nc4)cn3)c2c1 201560367 DDWLFHGKHATULB-UHFFFAOYSA-N 474.546 4.395 0 1 JIAF C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](OC(=O)/C=C/SC)[C@@H](C)[C@@]21C 257590404 WAJCGTCCWFRXDF-KPVPGMBKSA-N 478.607 4.325 0 1 JIAF endogenous,in-man C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccco1)c1ccc(NS(C)(=O)=O)c(F)c1 299831579 JPMSKMGJQNHBDY-GFCCVEGCSA-N 485.459 4.291 0 1 JIAF CN1CCC[C@@H]1COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 299885548 VQAGFPBORIDGOU-QUCCMNQESA-N 485.631 4.072 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299887559 ZBIVGFCBYQILFP-DGEVVOEJSA-N 464.603 4.250 0 1 JIAF O[C@H](CCn1cc(-c2ccc3ncccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1 473110411 VVNKMNCWRHQTDH-HXUWFJFHSA-N 497.430 4.373 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(C)c(Br)cnc2[nH]1 586936888 ORRUHRXTZPZKDF-OAHLLOKOSA-N 483.457 4.418 0 1 JIAF Cc1nn(Cc2nc3c(Br)cnc(Br)c3[nH]2)c(C)c1Br 586979128 QUJAXMPGSYPXMQ-UHFFFAOYSA-N 463.959 4.107 0 1 JIAF Cc1nc(C)c(Cc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)s1 587012874 UIFUUZHLBOCUDG-UHFFFAOYSA-N 474.634 4.227 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3csc(CNC(=O)OC(C)(C)C)n3)nc2c1 587014825 ZUKAJEDRATUCHS-UHFFFAOYSA-N 467.345 4.260 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc1O)O2 587400028 NQIFULWYDUAJFN-JOCHJYFZSA-N 453.539 4.046 0 1 JIAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2c(O)cccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587410784 ZEMSPHGNMQJXDI-JBJWRWJZSA-N 471.509 4.442 0 1 JIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCCN4CCCC4)c(Br)c1)[C@@H](C2)C3=O 587412997 LHXAESRKYSQNDZ-SBUREZEXSA-N 458.352 4.421 0 1 JIAF CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587543792 JMXALQOQWYQYEH-WMZHIEFXSA-N 466.287 4.378 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(CCC(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546967 KOVDZLNAMYBWQM-GAJHUEQPSA-N 496.434 4.178 0 1 JIAF Cc1ccc2nc(N3CCCCC3)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1 587591951 XNXKURKDWANVRB-BKMJKUGQSA-N 483.524 4.402 0 1 JIAF C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)nc2)C1 587661729 SJPWWNCOMJVYSB-ROUUACIJSA-N 492.576 4.253 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc(F)cc3S(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 587667568 OVHBLPHVLKPCLV-UHFFFAOYSA-N 481.549 4.147 0 1 JIAF COc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1S(=O)(=O)C(F)F 587713058 BYGOIQNRCKSPJY-OVWNDWIMSA-N 478.330 4.391 0 1 JIAF CNS(=O)(=O)c1ccc(-c2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)o2)cc1 587837981 APQZDQMEUZAHHR-GTJPDFRWSA-N 479.371 4.380 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)NC(C)(C)C)cc2)N1 587841048 PCNIUVATTNJYCW-HXPMCKFVSA-N 455.393 4.289 0 1 JIAF COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CSc1nnnn1C 587841494 BGSARVUOWLPTCE-XUSGNXJCSA-N 492.418 4.210 0 1 JIAF O=C(Cc1ccc(OC(F)(F)F)cc1)NCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 653905720 CHGMMAPUTXRSKM-KWLZBDKBSA-N 477.571 4.139 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963664 YIHISSQATRPBQO-OAQYLSRUSA-N 487.927 4.448 0 1 JIAF COc1cc(C(F)(F)F)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3nccs3)ccc21 1772585761 RPJTYRXEXCJTKB-UHFFFAOYSA-N 481.477 4.275 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cc[n+](Cc3ccccc3Cl)cc1C(C)=O)C2 1772590767 SQPBPOPGUFYZGO-FQEVSTJZSA-N 450.942 4.493 0 1 JIAF CN(C)[C@H]1C[C@@H]([C@H]2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 1772628035 ZPYZUHUGHFFSDX-PFHLPCBSSA-N 485.669 4.061 0 1 JIAF Cc1cc(C)c(CNc2nc(-c3cccc(N4CCOCC4)c3)nc3c2ncn3C(C)C)c(O)n1 1857600350 GGCZXEVLKKPFDJ-UHFFFAOYSA-N 473.581 4.240 0 1 JIAF CCCCN=c1nc2c(c[nH]1)c(-c1ccc(NC3CCNCC3)cc1)cn2[C@H]1CC[C@H](O)CC1 1857652865 ZFBBKOBKYNRTOS-YHBQERECSA-N 462.642 4.372 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]21C 2356507013 UWNQSONNONTGTF-SLHVBDDSSA-N 486.605 4.336 0 1 JIAF CC1(C)CC(=O)[C@]2(C)C[C@H](O)[C@]3(C)C(=C2C1)C=C[C@H]1[C@]3(C)[C@H](O)C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]21C 2356792158 JKCYUXGTNPNNTD-STMBUDDFSA-N 486.693 4.182 0 1 JIAF O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1 13656815 QLJGTMOTMTUJNA-NLFFAJNJSA-N 465.571 4.183 0 3 JIAF O=C(O)C[C@H](O)C[C@H](O)COc1c(CCCOc2ccc(F)cc2)cccc1C1CCCC1 13824700 YFQZTQGQVGCBDI-YADHBBJMSA-N 460.542 4.460 0 1 JIAF CC(=O)S[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 27306599 YBHQSLRGUGJBNN-PMACEKPBSA-N 475.950 4.429 0 1 JIAF O=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)C1CCCCC1 28363548 JEIDTZPERCHWAM-NRFANRHFSA-N 451.633 4.028 0 1 JIAF CCc1ccccc1N(CC(=O)NCc1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 28890782 LZLLKQXYUHPGJX-UHFFFAOYSA-N 452.576 4.078 0 1 JIAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1nc2cc(O)ccc2[nH]1 29134190 HVZSYGZBAZWSJI-UIIQVKDUSA-N 450.583 4.028 0 1 JIAF Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)C)n1 64528481 APKZQWLQNBJLOL-UHFFFAOYSA-N 450.414 4.157 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)OCCc3ccccn3)C2)cs1 82069700 IDSXNGRKBOXGTL-SFHVURJKSA-N 465.575 4.242 0 1 JIAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)NCCc2cccc(F)c2)cc(OC)c1OC 82144166 CKOTVQPJZOAESJ-UHFFFAOYSA-N 480.540 4.103 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95691543 CVHVMLMNHJNHLJ-FYQCMVGJSA-N 493.648 4.084 0 1 JIAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2 95699878 KBAXATUKCMCJRY-ISCCLHIJSA-N 489.616 4.109 0 1 JIAF CC(C)N1C[C@H](CNCc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872328 FKNLMTZVXFLECR-NRFANRHFSA-N 478.980 4.389 0 1 JIAF Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)OCC[18F])N3C/C=C/I)cc1 101512293 HOLJKTPTYVYXQS-SAASUZLNSA-N 456.330 4.393 0 1 JIAF CC(C)Oc1ccccc1N1CCCN(CCCCOc2ccc3c(n2)NC(=O)CC3)CC1 113397897 FRQVGTOODSSJIY-UHFFFAOYSA-N 452.599 4.125 0 1 JIAF Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1C[C@H](O)C[C@H]1C 169709027 GCGAGXWTXGPHLP-AUUYWEPGSA-N 465.989 4.123 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 299875088 CLQSUWOAZLJTMN-RAVGUYNFSA-N 478.633 4.102 0 1 JIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3c(F)cnc(Br)c3[nH]2)cc1 587041346 FKLPVZXVWLBICI-CYBMUJFWSA-N 451.321 4.146 0 1 JIAF O=C(O)COc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540172 LPKKVMRZWFAVBO-DENIHFKCSA-N 471.259 4.321 0 1 JIAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577400 KGBFWEGMYDDPLH-DFHRPNOPSA-N 479.444 4.122 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579693 FOAIOHLNBPPECB-BKMJKUGQSA-N 456.454 4.136 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(O)nn3)c(=O)c3ccccc23)c(O)c1 587660018 BBIBKVOFPZYPRL-UHFFFAOYSA-N 487.560 4.360 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(NC(C)=O)cc3)c(=O)c3ccccc23)c(O)c1 587665166 NOMRAZBWQMZAMX-UHFFFAOYSA-N 470.529 4.262 0 1 JIAF COCCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(Br)cc21 587680487 HHPQORLICJRNJQ-GIPWTMENSA-N 498.190 4.122 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(F)c(Br)cc12 587729158 GIQWBPKXGKKYFL-GJEGPGMTSA-N 458.100 4.220 0 1 JIAF COc1ccc(OCC(=O)N2CCN(C(c3ccc(OC)cc3)c3ccc(OC)cc3)CC2)cc1 653725371 KAMWGARSRREBNR-UHFFFAOYSA-N 476.573 4.025 0 1 JIAF Nc1cc(F)cc([C@]2(c3c[nH]c4ncccc34)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962771071 UWTGYHQFAKMCPT-OFNKIYASSA-N 454.427 4.222 0 1 JIAF CC(C)c1nn(C)c2c1[C@]1(C=C(N3CCOCC3)Oc3c(-c4ccccc4)cccc31)NCC2 962916621 CHASYXIFSQIRDN-MUUNZHRXSA-N 456.590 4.166 0 1 JIAF COc1ccc2c(c1OC)[C@](c1cccs1)(C1CCNCC1)N(C(=O)c1ccccc1N)CC2 963135892 DGOOJRLVLBVLBV-HHHXNRCGSA-N 477.630 4.289 0 1 JIAF C[C@H](NC(=O)c1cncs1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](O)C2)cc1 1772647143 ZGDXCFYKKJMEFB-XDHUDOTRSA-N 463.603 4.472 0 1 JIAF O=C(Nc1ccc(Oc2ncnc3ccsc23)c(F)c1)c1nn(-c2ccccc2)ccc1=O 1857762466 IDBUKLFLDNSQLR-UHFFFAOYSA-N 459.462 4.421 0 1 JIAF COc1ccc2c3c(n(C(=O)OC(C)(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@H]1C3 2356577855 UVFKCBGMNYWBCA-ILWGZMRPSA-N 479.577 4.198 0 1 JIAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCN(C)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 20104080 HMYZTJXLAQXETO-IZZNHLLZSA-N 461.606 4.083 0 3 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCc1ccccc1N 792214 OZPYWNPWQQUUPW-GGLLBKIFSA-N 463.622 4.335 0 1 JIAF COc1cc(C(=O)O[C@@H]2N=C(c3ccccc3)c3cc(Cl)ccc3NC2=O)cc(OC)c1OC 2017438 KKBASWQAOUMPNG-DEOSSOPVSA-N 480.904 4.338 0 1 JIAF CCCCc1nn(-c2cccc(OC)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832638 DPFCLXCSWUMENA-UHFFFAOYSA-N 481.560 4.281 0 1 JIAF O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@H](CCc2ccccc2)C1 25983500 OFZIKAGJMKZCGO-XMMPIXPASA-N 488.613 4.328 0 1 JIAF O=C(Nc1ccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@@H]5C4)ncnc3o2)cc1)C1CC1 28100749 UCWPAESBQKWZMV-JTHBVZDNSA-N 480.572 4.344 0 1 JIAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(N)=O)cc3)nc21 28128084 URFCMVULTIAJNO-UHFFFAOYSA-N 454.317 4.074 0 1 JIAF CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(C(=O)OCc1ccccc1)CC2 34246564 VTDDAUFGQOHYHY-QHCPKHFHSA-N 469.626 4.255 0 1 JIAF C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 34803465 DGTMIMHRRNWLRG-AXHNFQJDSA-N 452.334 4.390 0 1 JIAF COc1ccc(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1 40393584 LQRGRVAYEDLPTG-UHFFFAOYSA-N 493.543 4.022 0 1 JIAF COc1ccc(CNCc2ccc(F)cc2)cc1-c1cccc(S(=O)(=O)NCCN2CCCC2)c1 45192074 YVLHPITUQCZJEJ-UHFFFAOYSA-N 497.636 4.165 0 1 JIAF CC(C)Oc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12 63540200 OTQSCDWPCPZRIU-UHFFFAOYSA-N 454.481 4.102 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95679473 SHLMCYSCOREIGE-LJKQEARRSA-N 497.611 4.180 0 1 JIAF CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 100288835 NQLZPTUXEBCYSY-YPJMQKPISA-N 493.648 4.148 0 1 JIAF c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)nc1 103242156 DBUIDMKLHBXFJG-IZLXSDGUSA-N 455.650 4.441 0 1 JIAF CCO/C(O)=C1\C(C)=Nc2nc(-c3cc(OC)cc(OC)c3)nn2[C@H]1c1ccc(OC)cc1 103538493 UBKCYQUIKFLDKG-ZEZKVYLTSA-N 450.495 4.472 0 1 JIAF Cc1cc(=O)n2nc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)sc2n1 147311858 ZOTUNBKWZKGPEO-UHFFFAOYSA-N 499.478 4.125 0 1 JIAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720843 OJDDJKHPTRYFRP-GOTSBHOMSA-N 451.933 4.336 0 1 JIAF C[C@H]1C(=O)C[C@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccc(Cl)cc1 195351662 QVWAWEAFJPZVFK-CBCWYDDASA-N 474.432 4.461 0 1 JIAF COc1cc(OC)cc(N(CC2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204151595 MNGPWOAYMBPUSQ-UHFFFAOYSA-N 458.566 4.185 0 1 JIAF O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl 205739640 BGUJRAQIVBGGOZ-UHFFFAOYSA-N 470.860 4.480 0 1 JIAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2Cl)no1 221668248 FIJAWJNDDPPIQM-GLKRBJQHSA-N 464.309 4.318 0 1 JIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1 299854556 ABPMTNUZKFZRKL-DYLHXGEVSA-N 468.605 4.372 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)CC[C@H]2CN1C(=O)OC 586988462 RYRIYHHKLBSHOZ-VHFSOBRXSA-N 486.524 4.202 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(N4CCN(C)CC4)cc3[nH]1)N2 587032923 WCYXDFKYGDKNRP-CCRNYGKSSA-N 468.652 4.442 0 1 JIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc4c(cc3[nH]2)NC(=O)CC4)CC1 587092673 WTSVJVPBBLLJMW-UHFFFAOYSA-N 468.476 4.253 0 1 JIAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c(F)c1 587144769 DZDIOHMPHLSESL-UHFFFAOYSA-N 453.495 4.293 0 1 JIAF COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342041 YKDWNHYZSVHZQC-HEKZAOSPSA-N 485.508 4.202 0 1 JIAF COC(=O)[C@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342048 YKDWNHYZSVHZQC-NYUJMHJJSA-N 485.508 4.202 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587349162 YBCHRIMUDAWVRK-YBXDKENTSA-N 485.508 4.202 0 1 JIAF CCOC(=O)C[C@]1(C2CCN(C(=O)OCc3ccccc3)CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435625 HFCBVLWNHZYMCE-SKCUWOTOSA-N 493.556 4.183 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1cccnc1Cl)CC2 587552125 NRSXINSEXOPZOI-IBGZPJMESA-N 450.878 4.077 0 1 JIAF CCOC(=O)CCOCCCOCCc1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587568426 LSRPLGMNHTVRKM-UHFFFAOYSA-N 494.548 4.208 0 1 JIAF C=CN1CCCC[C@H]([C@]2(c3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587594160 LPYRXDKKBSUMIN-XAXKJMDRSA-N 456.498 4.417 0 1 JIAF COC(=O)[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587676174 CWDZCWVPCFKBMA-MGNBDDOMSA-N 457.137 4.302 0 1 JIAF COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1S(=O)(=O)C(F)F 587719601 QWJNFYIBJDXPAM-DGIBIBHMSA-N 478.330 4.391 0 1 JIAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587761162 SRMJKOHQWGZZDS-ZLOXQWCVSA-N 489.341 4.303 0 1 JIAF CCOC(=O)[C@]1(CC(=O)c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587807276 KSCCTCPGMBOPPL-MCMMXHMISA-N 464.331 4.162 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(C)(=O)=O)cc1Br 587869901 RDKORDYDEUXFFU-UHFFFAOYSA-N 476.274 4.128 0 1 JIAF COC(=O)[C@@H]1CCCN(c2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2)C1 653837607 FKJUZDIYMCDCJO-LLVKDONJSA-N 485.176 4.181 0 1 JIAF COc1ccc([C@@H]2C[C@]3(CC(=O)[C@H]2n2cncn2)c2cc(OC)ccc2CCN3C(C)C)cc1 962095611 ZGAFLNHWNVYKBR-YGPDHOBYSA-N 460.578 4.145 0 1 JIAF C[C@]1(CC(=O)Nc2ccccc2Br)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962657481 BVDKTVVMAKQILR-BJKOFHAPSA-N 482.378 4.340 0 1 JIAF CCOC(=O)CCC[C@]1(c2ccccc2CN2CCOCC2)NCCc2c(OC)ccc(Cl)c21 963256476 CKEIZPBRPSMNNN-HHHXNRCGSA-N 487.040 4.304 0 1 JIAF C[C@@]1(Nc2ncc(C(F)(F)F)cc2F)CCC[C@H]1NC(=O)c1ncccc1-c1ncccn1 1772613669 FYJXMSCDUCSBEE-IIBYNOLFSA-N 460.435 4.245 0 1 JIAF COc1ccc(C(=O)N2CN(c3ccc(N4CCCCC4=O)cc3)C(=O)c3cc(OC)ccc32)cc1 1772615768 XCGNIFJSUQGPLU-UHFFFAOYSA-N 485.540 4.485 0 1 JIAF CNC(=O)c1ccc(Oc2cc(NC(=O)N3CC(O)(CC(C)C)C3)cc(C(F)(F)F)c2)cc1 1857568702 JYGKYVYTPYKONV-UHFFFAOYSA-N 465.472 4.482 0 1 JIAF O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1nc(C2CC2)nc2sccc12 1857762060 RTHNUVNAXBBOLY-UHFFFAOYSA-N 475.578 4.120 0 1 JIAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@@H]2OC)cc1 2356596256 CVWJKBJRSZXDIW-RNJDCESWSA-N 467.562 4.212 0 1 JIAF CC(=O)O[C@@H]1CC(=O)C(C)(C)C=C[C@H](C)[C@H](O)[C@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@H]2C=C1C 2356672498 MDYKLCGYAGWJNL-OBHQYZLPSA-N 498.616 4.029 0 1 JIAF COc1ccc(CCCNC(=O)[C@]2(C)Cc3c(-c4ccc(NC(C)=O)cc4)ccnc3O2)cc1 61903406 DFKLFQKYRXZYSH-MHZLTWQESA-N 459.546 4.158 0 3 JIAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 2487483 BIZKTWARVJPBEN-NRFANRHFSA-N 455.624 4.062 0 1 JIAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)NC4CCCCC4)C[C@@H]2C(=O)N3)cc1 5396235 JYLYGUWKIKDIBM-HSZRJFAPSA-N 478.618 4.196 0 1 JIAF biogenic Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)/C=C/c2ccccc2)C(=O)O)cc1 13587687 XFHNWIVSXFQCSF-DTKKNGCVSA-N 486.634 4.095 0 1 JIAF Cn1nnnc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C 13587818 OLEVPNFPMHZYQB-VWLOTQADSA-N 492.366 4.320 0 1 JIAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C3C=CC=C[C@@H]3N(C)C(=O)[C@H]2C(=O)O)cc1 26575660 XZAPETFYSPSINT-URXFXBBRSA-N 468.557 4.080 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccncc4)cc3)CC2)c2ccccc21 34013894 QJUAFMBSBJTDHW-UHFFFAOYSA-N 462.575 4.094 0 1 JIAF CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(Cc2ccc(C(=O)O)cc2)C1 40933213 HOCMQHWZEDLVLB-HSZRJFAPSA-N 459.546 4.322 0 1 JIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cc3ccccc3o2)n2nccc2N1 40933519 QTTAJCFKDPYBTK-RUZDIDTESA-N 457.509 4.406 0 1 JIAF Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(CCN2CCC(N3CCCCC3)CC2)cc1 45226866 XBOHAPXSLFJQFN-UHFFFAOYSA-N 459.631 4.428 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](CO)CCCCNC(=O)OCc2ccccc2)cs1 82072454 QXNKXQSIVDWOCB-FQEVSTJZSA-N 497.617 4.396 0 1 JIAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1 82191898 IGWNOBKFHKVVRU-RFLWCCGPSA-N 490.575 4.441 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198161 ISUMDRAWYCHJOD-GVXSCFBNSA-N 466.622 4.161 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C 95687475 OQFYOXMSAHGAGX-HHJKRLRDSA-N 485.600 4.294 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)C2CCCCC2)CC1 95865295 CJFGUFWORRCVJW-HSZRJFAPSA-N 496.652 4.084 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@@H](OC)CN(C)C2=O 95868057 KSGMCQNGSPAWRQ-DYLHXGEVSA-N 497.636 4.050 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95875055 VWCOJRBUHKJSJY-HZFUHODCSA-N 494.632 4.247 0 1 JIAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cc1cccnc1)c1ccc(OCF)cc1 139045420 NAXYZHAFRIJBQC-QHCPKHFHSA-N 450.514 4.014 0 1 JIAF COCc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695765 IVUPFFCTUPRPRN-DHIUTWEWSA-N 461.518 4.080 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C)[C@H]([C@H](C)[C@H]4CC[C@H](C)CN4)[C@H](O)C[C@H]32)C1 255201239 BXYYWRQHTUMIRK-JAUYPUGGSA-N 473.698 4.463 0 1 JIAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 255219883 INKQVUHOCANUCA-GBAYEJARSA-N 490.725 4.484 0 1 JIAF CCNC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261123627 JXOXZWITUNUCSR-CDXJDZJCSA-N 460.525 4.153 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299886110 WPFZZAUDBGXWOO-ZEZZXZOMSA-N 488.584 4.296 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 299887872 ZOOZJLPASNQOBP-HQRMLTQVSA-N 464.324 4.009 0 1 JIAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccc(C(N)=O)c2O)cc1 474605897 GQYUIHOCVNCIDP-UHFFFAOYSA-N 459.955 4.305 0 1 JIAF O=C(O)c1cc(Br)cc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c12 587042461 KENKLUVIXHSBIK-ZDUSSCGKSA-N 452.717 4.333 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(F)c(F)c(F)c5[nH]4)nc3n2)cn1 587128835 ROHUBPQHGXGBOY-UHFFFAOYSA-N 462.386 4.024 0 1 JIAF CC1=C(c2ccc3nc(CCc4nnc(-c5cc(F)ccc5Br)o4)[nH]c3c2)NNC(=O)C1 587156923 CCPQIEIMNQWSMT-UHFFFAOYSA-N 497.328 4.055 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1[C@H](CC(C)=O)c1ccco1)[C@@H](C2)C3=O 587455456 MZLZNWXMYAKEBZ-XNUSYHTGSA-N 458.466 4.229 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ncc(I)s1 587570208 NKGLBRHENSUHHJ-XJKSGUPXSA-N 451.241 4.156 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCC3(CC2)OCCO3)cc1 587599102 ZQIURUXFZVCOMZ-JYFHCDHNSA-N 459.498 4.438 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cccc(OC)c3O)c(=O)c3ccccc23)cc1OCC 587671641 OOLYYXSPSYWVOG-UHFFFAOYSA-N 460.486 4.264 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@H]2COCCN2C(=O)OC(C)(C)C)N1 587758785 DPJMNFUYAURGRO-CGSMKXTHSA-N 457.384 4.364 0 1 JIAF COC(=O)c1noc(C)c1[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587796218 PQFHSJWDFDQVGQ-VERVWZFWSA-N 459.315 4.497 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587810906 YICLCXJIGNATMZ-NPMABZOXSA-N 494.357 4.171 0 1 JIAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587855992 XHGLXQNTGDGAJL-LAJNKCICSA-N 461.404 4.803 0 1 JIAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(F)c(F)c1)NCC2 962927422 QZLCKZQSTYVKFR-CCLHPLFOSA-N 485.575 4.432 0 1 JIAF CN1C=C(C(=O)O)[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(Cl)ccc21 963171526 JWCOUZXATAMIAQ-JLTOFOAXSA-N 487.261 4.273 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@]23c2cccc(Br)c2CCN3C)N1C(=O)OC(C)(C)C 963289428 MQKJZCCVRXCVDZ-YFQJHWOPSA-N 479.415 4.093 0 1 JIAF CCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCN(CC)CC)CC1 1772602134 GYYUJPVOODOEGB-UHFFFAOYSA-N 495.647 4.494 0 1 JIAF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccc(O)cc3C)nn1)CC2 1772624546 CRAYXNSMBYEEKS-YLJYHZDGSA-N 477.561 4.308 0 1 JIAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OC4CCCC4)cc3)nn21 1772635321 GQIUCZODBZCWCR-QFIPXVFZSA-N 471.561 4.500 0 1 JIAF COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1OC 1857608905 BAMFGUZMTDNFAL-BNFZFUHLSA-N 474.506 4.017 0 1 JIAF O=C(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)NC1CCCCC1 1857768602 YUEUHCXDPJPPIF-QFIPXVFZSA-N 450.583 4.194 0 1 JIAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356310843 PVKIZLGKCTXJGD-LGUVLNFLSA-N 470.654 4.068 0 1 JIAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@@H](CO)OC(=O)[C@H](N)COC 2356470901 HSJPSWHAHDWCEF-DHIUTWEWSA-N 455.636 4.221 0 1 JIAF CCOc1ccccc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 4076966 QUDYTZKUPXZVCE-UHFFFAOYSA-N 475.593 4.051 0 3 JIAF CCCCCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 36386452 SXMZTICTGDNPDF-CBUXHAPBSA-N 494.657 4.389 0 3 JIAF CNC(=S)N(Cc1cccc(C(F)(F)F)c1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 763056 RSRODVKRMKHGGT-KRWDZBQOSA-N 451.514 4.413 0 1 JIAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2ccc(Cl)cc2Cl)C(=O)[C@@]31C 2111459 PXQUSOFHOFOBAS-HSZRJFAPSA-N 458.345 4.126 0 1 JIAF biogenic COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4080882 SKURSFZNKHVXAF-BDYUSTAISA-N 489.572 4.057 0 1 JIAF CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1c(C)n(C)n(-c2ccccc2)c1=O 9834888 GGFVUHGQJIHMHA-NDEPHWFRSA-N 489.620 4.144 0 1 JIAF COc1ccc([C@@H]2c3nc(N4CCCC4)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1 13859865 HAIMYEQNXQUSSG-CCDWMCETSA-N 458.514 4.397 0 1 JIAF Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@]4(C)[C@H](O)[C@H]32)CC1 16043168 AQMMEIYJVYEMNA-RHYQUQIMSA-N 459.030 4.055 0 1 JIAF biogenic Cc1c(Cc2ccncc2)n(CCNS(=O)(=O)c2ccc(F)cc2)c2ccc(CCC(=O)O)cc12 28528704 JCLXUAVSHWSPGO-UHFFFAOYSA-N 495.576 4.070 0 1 JIAF CCCCc1nc2ccc(N)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28757827 WSWLWZSYKBAGMR-UHFFFAOYSA-N 451.534 4.217 0 1 JIAF N=C1S/C(=C\c2c[nH]nc2-c2ccc(C(=O)N3CCCCC3)cc2)C(=O)N1c1nccs1 40918881 XUUKYWWYJXRKBC-FJGNPCKVSA-N 464.576 4.215 0 1 JIAF CS(=O)(=O)c1ccc(-c2c(O)nc(Cc3ccc(O)cc3)nc2-c2ccc(F)cc2)cc1 43120410 PEKVFDRNCZBWFC-UHFFFAOYSA-N 450.491 4.355 0 1 JIAF CS(=O)(=O)c1cccc(-c2noc(-c3cnn(-c4ccccc4F)c3-c3ccncc3)n2)c1 68248237 WYODPEMLQFJGFQ-UHFFFAOYSA-N 461.478 4.194 0 1 JIAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccccc3[C@H]3C[C@H]3C(=O)O)c2)c2ncccc2c1=O 72109111 DDVHCGNQPCSRQB-DHIUTWEWSA-N 465.509 4.133 0 1 JIAF COc1ccccc1CCNCc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1 73197805 GTPLZJVZBWRNBE-UHFFFAOYSA-N 477.630 4.011 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OCC(C)(C)N(C)C)co2)cc1 82088035 DKYIBPHBPQJKKI-SFHVURJKSA-N 459.587 4.302 0 1 JIAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82220126 FBOUMNOINZJFJG-YMSRPXOMSA-N 470.654 4.411 0 1 JIAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCCC[C@@H]1C[C@@H](NC1CCOCC1)C2 95594165 VMNFAYKNRPHDJB-HCLVMJGWSA-N 451.533 4.093 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C 95687113 ZAYQWEGXMJCZSW-NOMHHCBYSA-N 493.648 4.084 0 1 JIAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@@H]1C 95689596 PRIYVIVOOHHDTI-CUVVAGTFSA-N 497.636 4.164 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95710122 UNHBRFZZYMPZGF-ISJBWFOZSA-N 459.590 4.101 0 1 JIAF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95874086 SJEAFXSKFWOEOQ-NXCFDTQHSA-N 460.553 4.344 0 1 JIAF CCC[C@@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1 96269726 DQYXONNTTYTPPD-LJQANCHMSA-N 475.471 4.444 0 1 JIAF O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]c(=O)oc2cc1F 103252931 MQCCPPIUJCCJHA-UHFFFAOYSA-N 477.379 4.202 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)[C@@H]1CCCN1CC2 113186760 IXIJNCPUODKQCZ-IBGZPJMESA-N 465.479 4.498 0 1 JIAF O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CC1)NCC2)c1cccnc1 114980473 UDWVXUCBZSIEOQ-XMMPIXPASA-N 484.021 4.011 0 1 JIAF C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@@H](C)Nc4ccc(F)cc4)c3o2)CCO1 116737780 GMWIXYJWVBNHHV-HZPDHXFCSA-N 453.514 4.032 0 1 JIAF C[C@H](Nc1c(F)ccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737839 ZIOAECFKGUUWGJ-ZDUSSCGKSA-N 491.922 4.436 0 1 JIAF O=C(Nc1n[nH]c2cc(OCCOCc3ccccc3)ccc12)c1ccc(N2CCOCC2)cc1 144457392 NYCHYTAYSDVZBJ-UHFFFAOYSA-N 472.545 4.247 0 1 JIAF CCOC(=O)CSc1nc2ccc(NS(=O)(=O)c3ccc4ccncc4c3)cc2s1 169326368 VIRTYYYDAQIFID-UHFFFAOYSA-N 459.574 4.301 0 1 JIAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4O)ncnc3cc2OC)CC1 201598101 GOPIHBSILJZXIW-UHFFFAOYSA-N 454.914 4.297 0 1 JIAF CN(C)C(=O)c1sc2c(c(N3CCC(COCCN4CCCC4)CC3)nn2C)c1-c1ccccc1 205826897 VPBJARQZDXRBMC-UHFFFAOYSA-N 495.693 4.332 0 1 JIAF NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(Cl)cc3F)ccc2F)C[C@@H](C(F)(F)F)O1 223538628 UZHJMGZWQADGGB-SUMWQHHRSA-N 466.769 4.096 0 1 JIAF C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 255218160 HPHXKNOXVBFETI-WPSZZJACSA-N 462.671 4.268 0 1 JIAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccoc3)C[C@]21C 299820609 GHYJBKZWXKMBRY-ASOMPUMUSA-N 498.528 4.260 0 1 JIAF COCO[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]13C)[C@H](O)C[C@@H]1CC(=O)CC[C@]21C 299858303 GHGUMJGTJKMFJB-JCJHCZMRSA-N 464.643 4.374 0 1 JIAF O=S(=O)(NCCc1nc2cccc(OC(F)(F)F)c2[nH]1)c1c(Cl)cccc1Cl 586942302 CNLAWFIDWVOGRU-UHFFFAOYSA-N 454.257 4.289 0 1 JIAF COC(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1OC 586956380 IVROVTCLZUDQNT-UHFFFAOYSA-N 497.960 4.430 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c(Cc3nn(CC)cc3Br)nc2c1 587001450 QFYGJHISSLJCSB-UHFFFAOYSA-N 456.138 4.072 0 1 JIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCCO5)cn3C2CC2)C1 587172333 FXZVCYIEMAYYOI-HNNXBMFYSA-N 489.551 4.108 0 1 JIAF Cc1ccnc2[nH]c(-c3ccc(I)c(I)c3)nc12 587179033 PGVLNXLYNGMKFE-UHFFFAOYSA-N 461.044 4.143 0 1 JIAF CNC(=O)c1cccc(-c2cccc(Cc3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c2)c1 587231970 JLUJSQLXDTYCKN-UHFFFAOYSA-N 464.529 4.240 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc4c(cc32)OC(F)(F)O4)[C@@H]1c1ccc(F)cc1 587328754 CLCOKSXQSWYXTM-DENIHFKCSA-N 455.344 4.059 0 1 JIAF NC(=O)Cn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587497098 JYSGBLMJSMNDDS-NRFANRHFSA-N 453.336 4.474 0 1 JIAF O=C1C[C@@H](c2ccc3c(c2)OCCOCCOCCOCCO3)Oc2c1ccc1c2CCCC1 587536909 YHERRQLWRJIOJT-VWLOTQADSA-N 468.546 4.093 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCCCO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580549 SBYDUBDKVTYUFD-CQSIOLINSA-N 457.523 4.168 0 1 JIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCCCC1 587593179 JUTCFRHGKDLDBI-LSYYVWMOSA-N 489.524 4.495 0 1 JIAF COCCOCCOCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587597744 RSRXLSMLHOYGBO-RPLLCQBOSA-N 480.513 4.154 0 1 JIAF Cc1cc(=O)oc2cc(OCC(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)ccc12 587660783 UCDCMFVNCZFGSM-UHFFFAOYSA-N 456.429 4.337 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2ccccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587699009 RABLRYSNMWYFLX-YBTHPKLGSA-N 454.723 4.152 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)N(C)C=C2OCc2ccccc2)N1 587760084 OBIAUQPSOSWGHP-LFVRLGFBSA-N 473.342 4.290 0 1 JIAF COc1ccc(-c2cc(O)n(-c3cnc(C)c(Br)n3)c2O)cc1Br 587942444 YRZMSVLTSHYDGB-UHFFFAOYSA-N 455.106 4.188 0 1 JIAF COc1cc([C@@H]2C3=C(COC3=O)N(C3CCCC3)c3cc4c(cc32)OCO4)cc(OC)c1OC 653821712 WKHYQGUVEOECEU-QHCPKHFHSA-N 465.502 4.147 0 1 JIAF COc1cc2ncnc([C@H](OC(C)=O)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC 1772576070 JZRIQHKZYXTQHG-XMMPIXPASA-N 450.491 4.492 0 1 JIAF CC[C@H](C)[C@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1 1857636645 ILSMKTQNSCGCSQ-SJCJKPOMSA-N 494.042 4.280 0 1 JIAF C=CS(=O)(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)c1C 1857650461 JSKWYLVCQJZJHZ-OAHLLOKOSA-N 467.591 4.003 0 1 JIAF COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCN4CCCC4)cc3)s2)cc1OC 1911584000 AAENXCGAVYXZIA-UHFFFAOYSA-N 467.591 4.483 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@H](C)[C@@H](C)[C@H]2OC(C)=O 2356529693 PPTXQFNYNVVYPV-MHIIDSGVSA-N 474.506 4.040 0 1 JIAF C[C@@H]1O[C@H](OCCCCCCCCCC(=O)O)[C@@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356734647 FVKMIXWYNVQFGG-QALTUIAKSA-N 461.555 4.411 0 1 JIAF CC(=O)O[C@H](CCC(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 2356791682 IVYCLBMEUYOELL-BUYLLJHSSA-N 494.713 4.211 0 1 JIAF COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(c4ccccn4)CC3)[C@@H]2c2ccc(F)cc2)cc1 4757213 UDHIIIBRTDAAHQ-IGKIAQTJSA-N 488.563 4.062 0 3 JIAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3ccc(F)cc3c(=O)n2-c2cc3ccccc3cc21 61921331 JKOAIXBWVHYWRQ-HSZRJFAPSA-N 451.457 4.411 0 3 JIAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3)c3ccccc23)no1 61947083 QETZNYYAKOOMBS-UHFFFAOYSA-N 488.363 4.161 0 3 JIAF COc1cc(OC)cc(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)c1 263590374 WEKBLDZYQSQSGL-WKCHPHFGSA-N 471.985 4.111 0 3 JIAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC2CCCCC2)C(=O)[C@@]31C 2108638 CWQVYRNTPLPQPA-MUUNZHRXSA-N 486.572 4.479 0 1 JIAF biogenic COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4081686 OHSKTXJPTVDEMU-ODGPQVTHSA-N 450.922 4.290 0 1 JIAF CCCCNC(=O)[C@@H]1C(c2ccccc2OCC)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4152664 JPEUBILTKVWXMK-IRLDBZIGSA-N 456.539 4.119 0 1 JIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCN1CCCC1=O 4153465 LMXRUNCPSWDFGP-LADGPHEKSA-N 487.959 4.098 0 1 JIAF CCn1c(C(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2)cc2sccc21 20382962 VNMPQWHAKAINML-SJLPKXTDSA-N 467.591 4.224 0 1 JIAF Cc1cccc(NC(=O)N[C@H]2N=C(c3ccncc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1 27647749 YLGSFAOEFWUIKO-HHHXNRCGSA-N 495.583 4.481 0 1 JIAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCCCC1 28969354 GHOYVTHDVNIQEL-UHFFFAOYSA-N 495.395 4.037 0 1 JIAF CC(C)(C)c1nc(N2CCN(CCCCNC(=O)CCc3ccccc3)CC2)cc(C(F)(F)F)n1 36089333 GTLZGWIJAYPBBN-UHFFFAOYSA-N 491.602 4.444 0 1 JIAF CCSCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 84672039 QVGVXZBATNPDAJ-LEWJYISDSA-N 471.689 4.416 0 1 JIAF C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccccn3)c(Cl)c2)n1 84714796 JUCAFLZRGZUPTL-UHFFFAOYSA-N 463.885 4.100 0 1 JIAF COc1cccc(-c2cc3nc(-c4ccco4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1 95566429 LUYWAESNBCMNFV-UHFFFAOYSA-N 469.501 4.220 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)O3)c1 95700385 OMJKSUXKOSBROH-PBDKAQRYSA-N 489.616 4.109 0 1 JIAF CC(C)N1CC2(CN(CC3CCCCC3)C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872169 AQFDLYPZIVANAC-UHFFFAOYSA-N 462.594 4.212 0 1 JIAF CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)cc1 96271319 IXLDZLHRBDMYBY-UHFFFAOYSA-N 475.502 4.489 0 1 JIAF Fc1ccc(C(OC2C[C@H]3CC[C@H](C2)N3CCOCCN2CCOCC2)c2ccc(F)cc2)cc1 100885967 ABQQJUQDHRDZGR-CLJLJLNGSA-N 486.603 4.415 0 1 JIAF CC(C)C[C@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117293913 WIMVXORCRCUIOK-XUJYPJAKSA-N 483.697 4.312 0 1 JIAF C[C@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 137552924 HPHXKNOXVBFETI-RENRXBDCSA-N 462.671 4.268 0 1 JIAF CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccccc54)c3CO)ncc2c1 143515392 OZJZIGMUOOULRY-UHFFFAOYSA-N 484.531 4.357 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn(C4CC4)nc3C(F)(F)F)c2)c2cncnc21 169707896 IDBTWZIMQSBGPY-UHFFFAOYSA-N 497.481 4.370 0 1 JIAF CNC(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220346002 MUFVSKSNAUHJBX-UHFFFAOYSA-N 460.513 4.257 0 1 JIAF CC(C)C(=O)NC[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225135956 BRDADHQPYRUNIN-LBPRGKRZSA-N 453.593 4.215 0 1 JIAF CO[C@@H]1CCCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1 225149648 PWWUPLFALZMWPY-DZGCQCFKSA-N 495.630 4.080 0 1 JIAF CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O 238777474 JFDIOVWZTRBCIE-VIHJBXLUSA-N 488.709 4.262 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccccc2F)CC1 299874153 AWZUGACSFLQDDN-FLEDJWKQSA-N 479.600 4.070 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5COc6ccccc6O5)[nH]c4c3)cc2)CC1 586917452 FKRYNODATGKGSD-SANMLTNESA-N 483.572 4.075 0 1 JIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(Br)ncc(F)c3[nH]2)cc1 586944471 SBGFMMGUFBDHSY-UHFFFAOYSA-N 481.372 4.109 0 1 JIAF O=C1C[C@H](Cc2nc3c(F)cnc(Br)c3[nH]2)c2c(Br)cccc2O1 587001917 APXQKYWLPJOPPC-ZETCQYMHSA-N 455.081 4.257 0 1 JIAF O=C1C[C@@H](Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c2c(Br)cccc2O1 587001990 CWYQXKWRWKSCMF-CYBMUJFWSA-N 480.322 4.020 0 1 JIAF CC1=C(c2ccc3nc([C@H](C)S/C=C4/NC(=O)c5c(sc(C)c5C)N4)[nH]c3c2)NNC(=O)C1 587032525 UGJVFQIJMIXPJU-OLWAXZHHSA-N 480.619 4.445 0 1 JIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3CSCN3C(=O)OC(C)(C)C)nc2c1 587040692 RDJILLZRJUNIPO-ZDUSSCGKSA-N 456.362 4.485 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(/C=C/c3cccc(I)c3)nc-2[nH]1 587183640 FRKSXUPPMUZTTI-MDZDMXLPSA-N 469.286 4.397 0 1 JIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1)OCc1ccccc1 587201758 CCWSRWQKRSYGKW-QFIPXVFZSA-N 485.500 4.246 0 1 JIAF O=C(N[C@@H](Cc1nc2c(Br)ccc(Br)c2[nH]1)C(=O)O)OCc1ccccc1 587203443 QATQQOOGEJFRCK-ZDUSSCGKSA-N 497.143 4.010 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587521234 BMGBCLDCIMEBKP-SANMLTNESA-N 454.519 4.405 0 1 JIAF NC(=O)Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587546110 NYFFEIULADOSID-ZJSXRUAMSA-N 493.313 4.298 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587767153 IUQURUJCZGAYNY-PIFXAOAFSA-N 459.359 4.367 0 1 JIAF COc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587789546 DSXNPZYAUIROSJ-YTEVENLXSA-N 459.315 4.449 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587843020 XTJNMFQNVSBHAU-SZNDQCEHSA-N 467.404 4.170 0 1 JIAF CC(C)c1c(NC(=O)Nc2ccc(-n3cc(CN)cn3)c(Cl)c2)cnc2cc(Cl)nn12 653878780 OZELESYVBXOCIX-UHFFFAOYSA-N 459.341 4.448 0 1 JIAF O=C(Nc1cccc2ccccc12)c1cccc([C@@H]2CS[C@H](S(=O)(=O)N3CCOCC3)C2)c1 1772638616 UGOLGKYDDBTPAP-XUZZJYLKSA-N 482.627 4.301 0 1 JIAF NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(F)c1Cl 1772656776 WIEBHCIFEMWCFQ-UHFFFAOYSA-N 463.842 4.005 0 1 JIAF CC[C@H](Nc1ncnc(N)c1-c1nnc(C)o1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 1857542332 ILEKDDLNABRBKB-INIZCTEOSA-N 488.939 4.333 0 1 JIAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(OCCSC(=S)NC)cc3)ncc2F)c1 1857573763 RWPDLBGZMBCIDB-UHFFFAOYSA-N 498.609 4.266 0 1 JIAF CCC(C)(C)C(=O)N1CCc2c(sc3ncn(CCc4cc(OC)cc(OC)c4)c(=O)c23)C1 1857594248 NJVGOSUDSKLXFI-UHFFFAOYSA-N 469.607 4.039 0 1 JIAF CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)cc4F)c3c2)cnc1OC 1857763329 BPVCKYACHKZJFE-UHFFFAOYSA-N 471.489 4.484 0 1 JIAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@H]3c2cccc(C(F)(F)F)c2)ncn1 1911575864 KLZJSICNBNPIOK-QRICJDHISA-N 497.569 4.460 0 1 JIAF CC(=O)Nc1ccc(NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cncn4C)o3)C[C@@H]2C(C)C)cn1 2356319638 SVPQQCZWOZQQLW-IRFCIJBXSA-N 463.586 4.333 0 1 JIAF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356512660 AXDCYYBJKVWQML-QTFPJDQCSA-N 482.709 4.336 0 1 JIAF CC1CCN(c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4ccc(F)cc4)c2C3=O)CC1 36389428 VVUVJENPAHNSOY-UHFFFAOYSA-N 492.572 4.369 0 3 JIAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Cl)cc21 61948314 MXMNTUPZGYKNSX-LJQANCHMSA-N 452.297 4.425 0 3 JIAF COc1ccc(CN2C[C@H](COCc3ccccc3)Oc3cccc(F)c3S2(=O)=O)cc1 72138429 MGMAACKIOVBGLD-OAQYLSRUSA-N 457.523 4.003 0 3 JIAF COc1ccccc1NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl 101668504 JVDQAMRTPQEOGT-UHFFFAOYSA-N 454.943 4.051 0 3 JIAF aggregator CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 769719 FXHPYCWARSRSTE-KHMOSXFSSA-N 495.982 4.357 0 1 JIAF CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NCc4ccc(-c5ccccc5)cc4)CO[C@H]23)cc1 4236516 NVOISFKQFKSRQL-FICKONGGSA-N 472.541 4.429 0 1 JIAF biogenic O=C(O)c1ccccc1OCCN1CCC(c2cn(CC[C@@H]3COCCO3)c3ccccc23)CC1 13586268 JRLPSHCJZZHNLN-JOCHJYFZSA-N 478.589 4.403 0 1 JIAF O=C1c2c(O)cccc2C(C(=O)Cc2ccc(I)cc2)c2cccc(O)c21 13862154 SUMCGKFPGJJPGP-UHFFFAOYSA-N 470.262 4.191 0 1 JIAF C=C(N)NCCCC(=O)N[C@@H]1C[C@@H]2C[C@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1 28522561 DLMJPGOLEWWFAJ-QJUVTUJLSA-N 490.692 4.052 0 1 JIAF CC(C)CCN(CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)[C@H]1Cc2ccc(O)cc2CN1 29134435 OYMZFOPIGNGALP-JWCTUAFDSA-N 493.692 4.287 0 1 JIAF CCCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)oc21 38390812 QXLVKFQRAODTIZ-JOCHJYFZSA-N 497.979 4.346 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)cs2)CC1 58655658 YEGCCSKZPHGALE-LEWJYISDSA-N 450.595 4.302 0 1 JIAF in-vitro COc1ccccc1CNc1nc(NCCCNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 82118639 WVVZGUKVJJLTOP-UHFFFAOYSA-N 491.548 4.093 0 1 JIAF O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](CC1CCCCC1)N2)C1CC1 82224545 LGSSBGNVIMUWCH-KRWDZBQOSA-N 491.419 4.478 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C)C[C@@H]1C 95692467 AKULYVRZEMKLJR-PBPSECFOSA-N 490.551 4.045 0 1 JIAF CC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(C(=O)Nc3ccncc3)cccc2C1=O 95872318 RPKZJZDDRMRWJS-PGRDOPGGSA-N 496.608 4.449 0 1 JIAF CO[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO 95899057 OEVRCWMHWGKQED-STSQHVNTSA-N 465.997 4.477 0 1 JIAF C[C@@H]1C(=O)[C@H](C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C(=O)N1c1ccccc1 169717336 UJQJFKSBSKOZLZ-WZONZLPQSA-N 466.534 4.050 0 1 JIAF N#Cc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)ncc(F)c2c1 221071011 LWXHQLQQXIEDPY-OXJNMPFZSA-N 480.372 4.354 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 238756594 KXKGHTHYZAZOPZ-NQNHUYFBSA-N 454.607 4.142 0 1 JIAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4cc(F)ccc43)ccc2=O)c1 299858014 GACAZKOZPQINNF-UHFFFAOYSA-N 477.540 4.265 0 1 JIAF CN(C)Cc1cc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)ccc1-c1cccc2[nH]nc(N)c12 299863386 LBVQBTAYORYQEG-UHFFFAOYSA-N 486.551 4.370 0 1 JIAF CCOC(=O)Cc1ccc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2c1 586956333 GSRQTPGASWFCLT-UHFFFAOYSA-N 491.569 4.096 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cccc(OC(F)(F)F)c2[nH]1 586999784 HZXHXBYJVWLHPK-UHFFFAOYSA-N 456.218 4.192 0 1 JIAF CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1 587092592 WTEVTQWVUJFVNQ-UHFFFAOYSA-N 453.364 4.378 0 1 JIAF CC(C)(C)OC(=O)N[C@H](C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)O 587334233 HRNKVVUKDMCYDM-YJLYGGOZSA-N 459.470 4.017 0 1 JIAF O=C1c2ccc(O)cc2OC2(CCN(S(=O)(=O)c3cccs3)CC2)[C@H]1c1ccc(F)cc1 587370942 YZMWIQSQPBIDIA-NRFANRHFSA-N 473.547 4.175 0 1 JIAF O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587532237 JTYWKUUAAKCFSO-MHZLTWQESA-N 456.450 4.128 0 1 JIAF O=C(O)Cc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587602252 HDFUSHYVJLYRNJ-SVEHJYQDSA-N 478.456 4.469 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 587619693 YQXAJAMZXVKKQX-AQHOXQCLSA-N 498.443 4.069 0 1 JIAF COc1cc2c(cc1OC)C(=O)N(c1c(C)[nH]c3ccc(S(C)(=O)=O)cc13)/C(=C/Cl)N2 587648651 CTLDWSCBGPUBGJ-VXLYETTFSA-N 461.927 4.007 0 1 JIAF O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)n1ncc2ccc(Cl)cc2c1=O 587654572 LWPHJQVXGWNYLS-UHFFFAOYSA-N 487.003 4.487 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3cnn(-c4ccccc4)c3N)c(=O)c3ccccc23)cc1OCC 587668953 GQWNEPATXVAIDJ-UHFFFAOYSA-N 495.539 4.317 0 1 JIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587765946 LHKWISZEBSHDHI-KVYZTJHFSA-N 485.394 4.280 0 1 JIAF O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)n1nc2cc1Oc1ccc(F)cc1-2 587874349 WLNPOPOJVHTZDZ-UHFFFAOYSA-N 481.837 4.325 0 1 JIAF CCNC(=O)c1cccc2cc(Oc3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)ccc12 653780363 IBMNWQUDEBFHJA-UHFFFAOYSA-N 476.558 4.460 0 1 JIAF COCCCN1CCc2ccc(OC)cc2[C@]1(c1ccc(C)cc1)c1ccc(CC(=O)O)n1C 961323416 MPRTUPAPUNTZJG-MUUNZHRXSA-N 462.590 4.156 0 1 JIAF CC(=O)c1ccc2c(c1)[C@@]1(CCC[C@H](c3ccnn3C)C1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627371 OZVOOIBIVGYVTI-NHZRIVAWSA-N 467.566 4.422 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(c3cccc(F)c3CCN2[C@H]2CCSC2)c2cccc(OC)c21 962713457 RWCBPWOFMABNBV-IVCQMTBJSA-N 454.567 4.250 0 1 JIAF COC(=O)c1ccc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)cc1I 963113251 QICKZYKLPOTTHI-BEFAXECRSA-N 451.279 4.327 0 1 JIAF Cc1nc(N2Cc3cn(-c4cccc(S(C)(=O)=O)c4)nc3[C@H]2C(C)C)cc(C(F)(F)F)n1 1772582393 IGGSXCWSHVYVMA-HXUWFJFHSA-N 465.501 4.110 0 1 JIAF C[C@]1(O)CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)CC1 1772586759 WTDAWWUMCFDKIB-MSRSRUENSA-N 498.986 4.390 0 1 JIAF C[C@H](NC(=O)[C@@H]1CCC(=O)O1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772629635 FEGDYXJOBXKFSH-HDBFHEOPSA-N 466.553 4.385 0 1 JIAF Cc1cc(=O)oc2cc(N(CC3CCCC3)C(=O)CCN3CCN(C(=O)c4ccco4)CC3)ccc12 1911581525 GSBTZIBEMVYXPA-UHFFFAOYSA-N 491.588 4.066 0 1 JIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)[C@H](O)C[C@@H]1[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@H]3C[C@H]12 2356373859 JIOMVOSJPWJUQT-WZUUSTPZSA-N 473.698 4.249 0 1 JIAF COC(=O)[C@H](C)NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356429646 CYBYBMHJHIFSJH-QRTZJUKPSA-N 477.686 4.071 0 1 JIAF CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 2540527 CMZQWVAOHJGYCP-OPAMFIHVSA-N 466.534 4.378 0 1 JIAF biogenic Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1 13529537 QUWOWSNMEUHYIY-UHFFFAOYSA-N 478.549 4.101 0 1 JIAF CCN1c2ncc(CCc3ccc(NS(C)(=O)=O)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780555 ZCJQLKFFVWRZLP-UHFFFAOYSA-N 485.997 4.035 0 1 JIAF CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21 16051885 LVAIBFBNGXNDPW-NLPWIYRPSA-N 451.014 4.443 0 1 JIAF in-vitro CCN1CCC[C@H]1CNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC 26011403 HJJSQZRYWGXDPY-INIZCTEOSA-N 480.392 4.234 0 1 JIAF CC(C)C[C@@H](C(=O)NC(C)(C)C)N1CCC[C@@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1 26283482 YCSRTJWGTJHQKF-LXWOLXCRSA-N 489.701 4.279 0 1 JIAF CCC(C)(C)C(=O)N[C@@H](c1cc(C)cc(C)c1OC[C@H](O)C[C@@H](O)CC(=O)O)C1CCCCC1 26744177 XAFSODPXPFYGDP-PQNGQFLHSA-N 477.642 4.443 0 1 JIAF Brc1ccc(N2CCN(CN3CCN(c4ccc(Br)cc4)C3)C2)cc1 29132086 KCKNQEGPXPUTNP-UHFFFAOYSA-N 466.221 4.028 0 1 JIAF CC(=O)N1CC[C@H](N(C)c2nc3ccc(NC(=O)CCc4ccc(C(F)(F)F)cc4)cc3[nH]2)C1 40430113 LGEVUDUJGOEUQL-IBGZPJMESA-N 473.499 4.210 0 1 JIAF Cc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1 40940524 BIMDLYKTGNEGNE-UHFFFAOYSA-N 461.566 4.016 0 1 JIAF Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCCNC(=O)c5ccnn5C)cc4)cc3)nc12 45167392 XJNKQIRRAQRCRZ-UHFFFAOYSA-N 464.573 4.458 0 1 JIAF CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CC(O)C3)nc2s1 45258551 ICJHZLIIDJZPFC-UHFFFAOYSA-N 499.640 4.064 0 1 JIAF O=C(/C=C\C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NC1CCCCC1 45347172 CXHMWELTMKFJOA-PFONDFGASA-N 467.560 4.204 0 1 JIAF CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cncnc2)cn1 64527744 MSPYDAGRWIFUIS-YVHVOAJMSA-N 476.577 4.280 0 1 JIAF CS(=O)(=O)c1ccc(C2=NN(C(N)=S)[C@@H](c3ccc(OCc4ccccc4)cc3)C2)cc1 66252543 HJUGYGVGLICWCO-HSZRJFAPSA-N 465.600 4.064 0 1 JIAF Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@H]3c2ccc(C)o2)c1 72120153 PYNNDNNVLFJCKY-VWLOTQADSA-N 453.498 4.387 0 1 JIAF O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Br)no1 84617238 CXHZPUIYOWOMEL-VLIAUNLRSA-N 453.258 4.486 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1cccnc1 95678926 JEKWQBVWBTUQQJ-PFPZSTESSA-N 473.617 4.239 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95708852 RWSLHDGTQNPOLJ-LJKQEARRSA-N 495.570 4.379 0 1 JIAF CCCN(CCCOC)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 96172567 WBZYCVKQNDNGRU-UHFFFAOYSA-N 463.600 4.488 0 1 JIAF O=C(OCCF)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CCCF 100899161 JFMYYNPBZLJDKB-XWTMOSNGSA-N 463.306 4.100 0 1 JIAF CSc1ccccc1Nc1nc(N2[C@H]3CC[C@H]2CC(N)C3)nc2c(NCC3CC3)ncnc12 101518763 XUOOGUVZBHEGBA-IRXDYDNUSA-N 462.627 4.166 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]3O[C@H]1[C@H](O)[C@@]23CO 102324578 LNFFTNDQZFXWHS-SZLZZGOESA-N 488.709 4.072 0 1 JIAF CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)c(F)c1 117705017 YYOPTZCYJYCYFR-NZQKXSOJSA-N 491.966 4.433 0 1 JIAF CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C\C=C\[C@@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 169363527 BETWJVSOUGHVOY-FSSMZLCHSA-N 452.591 4.489 0 1 JIAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709638 YCWBDEINSXYUJX-MDKPJZGXSA-N 484.503 4.252 0 1 JIAF CN(C)C(=O)c1cc2c(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)ncnc2[nH]1 299866152 OMQIOKCPPZNPEA-UHFFFAOYSA-N 497.530 4.140 0 1 JIAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 299887301 YPNKGQLCFGFSAZ-CAHPXNFLSA-N 457.523 4.196 0 1 JIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587140358 DNAMFOLUHDKVEY-IBGZPJMESA-N 464.950 4.306 0 1 JIAF CC[C@H](c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)n1cc(I)c(C)n1 587184549 BLQIZENDEDZQQM-CYBMUJFWSA-N 458.687 4.112 0 1 JIAF O=C(c1cc(I)ccc1F)c1c(CO)oc2cc(Br)cnc12 587275971 IPLDSJMCJAHIBL-UHFFFAOYSA-N 476.039 4.057 0 1 JIAF Cc1nc(NC(=O)CCC(=O)O)sc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587374573 KVOSJNCCYUTMGL-RDPSFJRHSA-N 484.505 4.374 0 1 JIAF O=C1c2cccc(O)c2C2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c(O)cccc21 587612386 URWTXTKASVOZES-HSZRJFAPSA-N 452.418 4.253 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCO)cc2Br)N1 587676034 DTLOOXLEMSPJEI-XTZNXHDOSA-N 459.153 4.345 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(Cl)cc12 587699073 PEOJAVBGVRRLBW-WVDJIFEKSA-N 451.723 4.438 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N2CCC(C(=O)O)CC2)(C(F)(F)F)N1 587705770 MZWSHCWTTIHJSA-IOKPOUQPSA-N 465.285 4.190 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(F)c(Br)cc12 587728692 FXJPGGIWJLZLEK-GJEGPGMTSA-N 458.100 4.220 0 1 JIAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(F)cc21 587729768 HRFKJBYARWFGNB-CWKPULSASA-N 467.285 4.453 0 1 JIAF COc1nccc(I)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587737280 DXUSBVNNOLSFSV-ANRSDYALSA-N 477.115 4.220 0 1 JIAF CCOC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587758064 WWARABWCFPTBNM-CMJOXMDJSA-N 493.373 4.197 0 1 JIAF CC(=O)Nc1sc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C(=O)O 587847429 XUJRBNANHFSBDP-WPCRTTGESA-N 455.349 4.412 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1csc(N2CCOCC2)n1 587861840 WQRVMKIEJGXUSP-UHFFFAOYSA-N 467.378 4.432 0 1 JIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 587863676 QNYOTVNZJKWXTI-INIZCTEOSA-N 493.507 4.319 0 1 JIAF Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4COC(=O)N4)cc3Cl)no2)cc(NC(C)C)n1 653762976 QBJCFCYZENEIJY-ZDUSSCGKSA-N 461.881 4.207 0 1 JIAF COC(=O)CC[C@@]1(c2ccc(Cl)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962676915 XZXXYGKDHKCEBF-JWQCQUIFSA-N 452.938 4.184 0 1 JIAF COc1cc(OC)cc([C@]2(CCCC3OCC(C)(C)CO3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963522537 FFYMYLNCPQGTRV-FIPFOOKPSA-N 499.604 4.130 0 1 JIAF Cc1cccc2c1[C@@H](c1cnn(C)c1C(F)(F)F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963854033 LYTNEJDNAIOUPF-RDTXWAMCSA-N 453.461 4.473 0 1 JIAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCc1ccncc1 1772620285 KTJJBDWFIZKCIT-VPUSJEBWSA-N 460.597 4.297 0 1 JIAF Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(CF)c4)c(F)c3)c2)cnn1C 1772647499 OOUXGFVUQDMGCQ-XMMPIXPASA-N 495.505 4.251 0 1 JIAF COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)c4cccnc4C)cccc23)n1 1857543171 VVOKUJIAOSWPTI-UHFFFAOYSA-N 468.521 4.375 0 1 JIAF C[C@@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 1857761314 RURWTHGWDGYYRU-MRXNPFEDSA-N 472.586 4.100 0 1 JIAF C[C@@]12CC[C@@]3(CC[C@]4(C)C(=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]6CC[C@@]54C)[C@H]3O[C@H]1O)C2 2356523584 XLAUZSZKRPMISA-OSDOSVHISA-N 474.682 4.173 0 1 JIAF COc1cc(C=CC(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 2356740746 HVOLBQUGFVRMJR-NBYOPXRUSA-N 495.572 4.349 0 1 JIAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356809578 ARGCPGOJOKCMSW-ONKRKHDVSA-N 472.644 4.305 0 1 JIAF CCCCC[C@H](C[C@@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O 2356862603 DHSIUDPTOHZOET-FGZHOGPDSA-N 473.590 4.116 0 1 JIAF CCC(C)(C)n1nnnc1[C@@H](c1cccs1)N1CCN(c2nc3ccccc3s2)CC1 20098315 SGXZHDKUJYHHBK-LJQANCHMSA-N 453.641 4.401 0 3 JIAF aggregator COc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)N[C@H]3Cc1ccc(O)cc1 61921327 UQFDEHGRVNTACS-DEOSSOPVSA-N 463.493 4.280 0 3 JIAF CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764818 RSMRVYUXIWQMHB-IFMALSPDSA-N 467.635 4.204 0 1 JIAF CCCCCC[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C4=C(C)C[C@@H](O)CC4=O)OC=C3[C@@H]12 14929263 GKKNMNFXYPXAOJ-OZRRUCLESA-N 482.573 4.057 0 1 JIAF biogenic NC(=O)N(O)Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1 26382580 WTUOCEYWCJZOOS-HSZRJFAPSA-N 454.958 4.110 0 1 JIAF CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)c1coc2ccc(C(=N)N)cc12 28136136 ALQRDVOSAXNUHX-UNWVZKJWSA-N 461.562 4.281 0 1 JIAF OC[C@@]1(CCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H](O5)[C@@H]1O 40368872 ONHZVISJAPERIM-OXHBQIKWSA-N 489.656 4.204 0 1 JIAF Cc1nccn1CC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 40917743 CSLHXNPJQYRFBP-UHFFFAOYSA-N 459.999 4.101 0 1 JIAF CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N3CCC(C(N)=O)CC3)nc21 45284727 BIQMBFIZCFYTBY-UHFFFAOYSA-N 469.593 4.388 0 1 JIAF COc1cc([C@@H]2COc3ccc4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OC)c1O 59586112 YKRCXMNCZKEBSM-DFBJGRDBSA-N 450.487 4.099 0 1 JIAF biogenic,in-vitro CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@H](N)Cc2ccccc2)nn1 70463221 KYTVWAYPPPKGDG-IEBWSBKVSA-N 464.463 4.456 0 1 JIAF COc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(C)cc3)[C@H]2S(=O)(=O)CC2=NCCO2)cc1 72118393 IUXQMHKWXSTENC-SVBPBHIXSA-N 489.597 4.181 0 1 JIAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCCc3ccccn3)C2)cs1 82069701 IDSXNGRKBOXGTL-GOSISDBHSA-N 465.575 4.242 0 1 JIAF C[C@H](CNc1ncnc2c1nc(-c1cccnc1)n2CCCN1CCCC1=O)c1ccccc1 82188146 XHBKDQHYBXNERP-LJQANCHMSA-N 455.566 4.116 0 1 JIAF COc1ccccc1CN1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3[C@@H]21 95878878 HBGBSAKVKNQWOX-KODFZCBSSA-N 471.601 4.414 0 1 JIAF Cc1c(OCCCN(C)CCN(C)Cc2ccc(Cl)cc2)ccc2c(O)c3nnnc-3oc12 100823407 SNHNESYIAOKIDH-UHFFFAOYSA-N 469.973 4.223 0 1 JIAF COc1ccc(S(=O)(=O)c2ccccc2)c(Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)c1 103237939 OIRLSCVFESAARL-UHFFFAOYSA-N 476.554 4.375 0 1 JIAF Cc1c(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CNCCC4)cc2)c(CC(C)C)nn1C 117312823 XEIMOGDDPRSYCR-UHFFFAOYSA-N 452.624 4.431 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cncs3)cc1[C@@]21N=C(N)N(Cc2ccccc2)C1=O 141088425 ZBVLOFGSWBZQOS-OFHXQBPLSA-N 472.614 4.494 0 1 JIAF O=S1(=O)N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCN1C1CCCCC1 148563092 MXGRTYUNFDFOLB-FQEVSTJZSA-N 477.577 4.019 0 1 JIAF CC1=Nc2ccnn2[C@H](c2cccc(Cl)c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720838 NJZRLDZULTUHCN-DHIUTWEWSA-N 451.933 4.336 0 1 JIAF COc1ccc(CN(C)[C@@H]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC 198378080 FHLFVKIFTWRZKF-PKTZIBPZSA-N 482.621 4.091 0 1 JIAF CCCN(CCOC)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207290751 QVOMWLVJRCTFSK-CQSZACIVSA-N 497.646 4.328 0 1 JIAF O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2cccc(Cl)c2)cn1 207833533 LTEPHUDXIPSBPI-JOCHJYFZSA-N 487.844 4.079 0 1 JIAF COc1ccc(NC(=O)c2coc([C@H]3[C@H](Cc4ccccc4CCC(=O)O)[C@H]4CC[C@H]3O4)n2)cc1 253695085 YSYUETNLZGDVIV-QYOMTGNWSA-N 476.529 4.456 0 1 JIAF CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@H](O)[C@]23C)O1 255256842 OWCRBJYXQUTCOJ-YQYPVCMCSA-N 490.725 4.437 0 1 JIAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(SC(F)(F)F)ccc3[nH]2)cc1 586946345 KOZOMTRDCGHZTO-ZDUSSCGKSA-N 457.499 4.299 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(Br)cnc3F)[nH]c2c1 587178118 QLRQPPVDUIRYKC-UHFFFAOYSA-N 477.315 4.336 0 1 JIAF C[C@@]1(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343891 DTRMRNOIYPQFCC-NVQXNPDNSA-N 459.429 4.345 0 1 JIAF COC(=O)c1cc(I)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)[nH]1 587509553 ZPKFTSUXXWTAOP-FQEVSTJZSA-N 465.287 4.165 0 1 JIAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517834 WAGRVVNWFXWKFF-QDPGVEIFSA-N 477.557 4.491 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC[C@@H](N1C(=O)c3ccccc3C1=O)C2 587583538 SSDNLAOGVFNFQK-DVHSGQJCSA-N 455.466 4.331 0 1 JIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587762886 UXYLGKAZFVSCGN-ZKCQSVRFSA-N 485.394 4.138 0 1 JIAF COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(c1ccc3c(c1)OCCO3)N(C)[C@@H](C)C2 962568314 FGTSERTYKXFNHX-LFVRLGFBSA-N 465.468 4.117 0 1 JIAF COC(=O)C1=NN(c2ccc(OC)cc2)C=C[C@@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962645920 SFYPMQVYDKSYGY-SETSBSEESA-N 494.595 4.200 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1c[nH]nc1-c1ccc3c(c1)OCO3)N(C(=O)c1ccccc1N)CC2 963134336 CBFXFMYZFNUNHP-SANMLTNESA-N 498.539 4.193 0 1 JIAF O=c1ccc(OCCCN2CCN(c3ccccc3F)CC2)nn1-c1ccc(Cl)c(Cl)c1 1772646457 SACUYQYCMVJGOF-UHFFFAOYSA-N 477.367 4.270 0 1 JIAF O=C1c2cc(-c3ccnc(NC4CCC(O)CC4)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1 1857558574 IORVCIQGMHTKGY-SLXFGWRHSA-N 478.980 4.202 0 1 JIAF C/C=C(\C)C(=O)OCC1=C2C(=C[C@@]3(C)CC[C@](OC)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O 1857627416 SIFJILBMCXMOIY-KIXGYAQXSA-N 474.550 4.063 0 1 JIAF COc1ccc([C@H]2[C@H](C(=O)N3CCOCC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 4437531 VNGZMNIFKLYSKR-FTJBHMTQSA-N 472.541 4.048 0 3 JIAF CC[C@@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O 36382401 QKDQEVBOYLUZKM-NRFANRHFSA-N 462.985 4.194 0 3 JIAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)Nc2ccc3c(c2)OCO3)no1 61904087 PPVBCUTYHMDPCB-QGZVFWFLSA-N 479.537 4.054 0 3 JIAF COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 95599215 JJLDOKYPPKYDKM-VWLOTQADSA-N 487.608 4.256 0 3 JIAF O=C(NCCOCCO)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4054879 IFCMYVHXQVIUFU-ZCYQVOJMSA-N 464.949 4.224 0 1 JIAF COc1ccc(OC)c(NC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccs2)c1 4760193 RJDWBSPZWWNARL-XZOQPEGZSA-N 482.558 4.332 0 1 JIAF COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)c2C)n1 11787291 WTCXMPNRPYBJOR-QFIPXVFZSA-N 482.588 4.041 0 1 JIAF Cc1cnc(-n2ncc(C(=O)N(C)[C@@H]3CCOC3)c2-c2cccs2)nc1-c1ccc(F)cc1 12027791 WVJFHRBXGJDQLB-GOSISDBHSA-N 463.538 4.366 0 1 JIAF CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)O)ccc2NC(=O)c2cccc(C(=N)N)c2)cc1 13558000 YFZYXSAJNCPPFM-UHFFFAOYSA-N 458.518 4.471 0 1 JIAF Cc1cc(C)cc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)c1 24984996 OYSKVILZFAAMME-KAYWLYCHSA-N 466.585 4.165 0 1 JIAF biogenic C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@H](C)[C@@H]21 33874005 AEFCHFDXZTVNCV-OHFFTMIWSA-N 454.548 4.378 0 1 JIAF CCCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(C(=O)OCc1ccccc1)CC2 34246566 VTDDAUFGQOHYHY-HSZRJFAPSA-N 469.626 4.255 0 1 JIAF CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(Cc3ccccn3)c(CCC)c2n1 36242902 IQOUMUUIJXJPMR-UHFFFAOYSA-N 460.538 4.371 0 1 JIAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccc(F)cc3)CC2)c1 43527409 GXSHEEJFIUJHCN-TYBLODHISA-N 497.684 4.202 0 1 JIAF biogenic O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(c2ccccc2)CC1 73163857 RXWCWSSDIPWDAB-VWLOTQADSA-N 480.555 4.342 0 1 JIAF COc1ccccc1CCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1 82133941 GYJUBTRXMCPYFQ-UHFFFAOYSA-N 482.540 4.466 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)Cc2ccccc2OC)C1 82198880 SDSYURZOOABVNB-NMNUPHIUSA-N 456.558 4.040 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(=O)[C@@H]1C[C@H]1C)CC2 95552536 FWXOYHPPZHHYBQ-MZMPZRCHSA-N 455.576 4.221 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)NC[C@@H]1C 95688907 XXTDQFHOFKGJNQ-DMPWYTOCSA-N 474.989 4.078 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)NC[C@H]1C 95688911 XXTDQFHOFKGJNQ-MCFFVMPBSA-N 474.989 4.078 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1)CC31CN(C(=O)c2ccccc2F)C1 95796591 XDRXNHRVZRZROT-SANMLTNESA-N 499.586 4.269 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21 95878192 SYIXWYWRRHULIX-SWHJIRTISA-N 468.550 4.040 0 1 JIAF COC(=O)[C@H]1c2cc3c(cc2OC[C@H]1c1ccc(O)c(OC)c1)CCc1cc(O)cc(OC)c1-3 95909833 YVGXQJWKQSCZIE-FNZWTVRRSA-N 462.498 4.313 0 1 JIAF biogenic,in-vitro O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)[C@@H](CO)c1cccnc1 101040885 SKNZZOLATVKOMJ-DEOSSOPVSA-N 464.525 4.341 0 1 JIAF OCCN1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1 117687209 FVABXVRUELQSAP-UHFFFAOYSA-N 493.015 4.001 0 1 JIAF NC(=O)n1cc(NC(=O)N2CCCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148243395 ZVRZPSPTISZFBC-IBGZPJMESA-N 471.920 4.063 0 1 JIAF COc1cc(O)ccc1-c1ccc2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]c2c1 167528933 XVARKOKUVCKXQW-UHFFFAOYSA-N 454.534 4.239 0 1 JIAF COc1ccc([C@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1 169334319 YINQEOZMVIHPFU-ZLNRFVROSA-N 478.549 4.344 0 1 JIAF C[C@@H]1O[C@@H](O[C@H](C)CCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219953266 USUOYFVGXSARBX-PHFSXSHVSA-N 459.539 4.186 0 1 JIAF in-vitro O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncnc2)c1 224446978 MEABAANAHNWEPH-AWEZNQCLSA-N 475.496 4.221 0 1 JIAF O=C(O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)NCCc3ccccc3)co2)[C@H]2CC[C@H]1O2 253697378 AXLHXZFESBJRKM-PFHLPCBSSA-N 474.557 4.168 0 1 JIAF Cc1ccc(Sc2ccccc2[C@@]23O[C@@](C)([C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]42)N(C)C3=O)cc1 299814925 YTMYXIYWLLLPAD-NAETUBRWSA-N 484.577 4.366 0 1 JIAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)c3ccco3)C2)c1 299877005 GOTFZFWCCXYKON-ZQMYSKGWSA-N 466.509 4.105 0 1 JIAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299886231 WVQMCENUQCJTOL-FULHUOFVSA-N 458.643 4.133 0 1 JIAF C=Cc1ccc(-c2nc3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3[nH]2)cc1 586881369 UUMFWUICZQMIBP-UHFFFAOYSA-N 485.569 4.472 0 1 JIAF CCOCc1ccc(-c2nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3[nH]2)o1 586903020 KSSDMZMDIUTWAE-UHFFFAOYSA-N 473.577 4.359 0 1 JIAF O=C1c2ccccc2-c2cc(-c3cccc(N4C[C@@H](C(=O)O)CC4=O)c3)nc3ccc(O)c1c23 586987448 BCPUGVBCKLSJKZ-HNNXBMFYSA-N 450.450 4.256 0 1 JIAF CN(C)C(=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587007654 MJUAZUJOQBIJQC-UHFFFAOYSA-N 467.323 4.463 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)nc2cc1OC 587032360 SWJZTPVWEFSCHP-FNQVVVRFSA-N 458.565 4.485 0 1 JIAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2c(I)cnc(Cl)c2[nH]1 587040228 LSVYFQZDESNQRM-QMMMGPOBSA-N 466.732 4.198 0 1 JIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)cc2)cc1F 587147423 MFFVBFKQGLXLIW-UHFFFAOYSA-N 483.547 4.465 0 1 JIAF COc1ccc(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c(F)c1 587148143 BYNJTPKLQGCVRR-UHFFFAOYSA-N 498.497 4.224 0 1 JIAF CCCOc1cc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2cc1Br 587201943 DIBOLZUTJYLNCX-KRWDZBQOSA-N 476.327 4.036 0 1 JIAF CCOC1CCN(C(=O)Nc2cccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)CC1 587444930 SPHZKYIESMHRDI-QFQXNSOFSA-N 450.535 4.391 0 1 JIAF C[C@@]12CCC3=Cc4nc5nc(O)nc(O)c5cc4C[C@]3(C)[C@H]1CC[C@]1(C)[C@H](C(=O)CO)CC[C@H]21 587561359 PZGNCLKKUBYEJG-GBUYHFRESA-N 463.578 4.186 0 1 JIAF C[C@H](Oc1ccc2c(c1)OCO2)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656479 LHINZHVVAZJVQJ-ZDUSSCGKSA-N 450.397 4.178 0 1 JIAF Cc1ccc2c(c1Br)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587682990 MVMPTGCVTKFSAH-DYBLOJMWSA-N 454.137 4.389 0 1 JIAF CCn1ncc([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587702528 DWWMXFCTBKEPQS-MLCYQJTMSA-N 462.285 4.412 0 1 JIAF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccccc1Br)c1ccccn1 653905156 KFKAHUSXLBMIJV-JOCHJYFZSA-N 489.377 4.464 0 1 JIAF COC(=O)C[C@]1(C)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962569316 JZGJTCNSHLAUMV-UFHPHHKVSA-N 486.524 4.120 0 1 JIAF Cc1nc(SC[C@]2(c3c[nH]c4ccccc34)NCCc3ccc(C(=O)N(C)C)cc32)[nH]c1C 962925504 NKEFAPFVBQJXMA-SANMLTNESA-N 459.619 4.391 0 1 JIAF C[C@H]1CC2=C(C=C(c3ccc(Br)cc3)NN2)[C@@]2(C1)NCCc1ccc(C(=O)N(C)C)cc12 962930577 LWWKTQFOPMVVDR-QMTYFTJSSA-N 493.449 4.325 0 1 JIAF COc1ccc([C@@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1CN1CCCC1 962979561 SUDDIKQLLJMZCO-WZONZLPQSA-N 450.913 4.085 0 1 JIAF CN1C(=O)C[C@@H]2CN[C@@](c3ccc4c(c3)CCC(=O)N4)(c3c(F)cccc3F)c3cccc1c32 963035146 ZPOKCKIIOMSIGL-CHAGWJKLSA-N 459.496 4.195 0 1 JIAF Cc1nc(COc2ccc([C@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)no1 963184775 UBJLNWFLMDKHJF-IEBWSBKVSA-N 467.831 4.318 0 1 JIAF COc1cc2c(cc1OC)[C@@](C(=O)O)(C1CCCCC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963817205 LTEJBMWCHBDBQN-MUUNZHRXSA-N 490.556 4.313 0 1 JIAF CCOC(=O)C1=C(CSc2nnc(-c3ccc(C)cc3)o2)N(C)C(=O)N[C@@H]1c1ccccc1 1857649647 IYGNPYALXXHQNX-HXUWFJFHSA-N 464.547 4.351 0 1 JIAF CC(C)[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)C(=O)O 1857744116 ZLBLDUHEUUQMNK-QASJSFIMSA-N 464.606 4.301 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C 2356507009 UWNQSONNONTGTF-AIKXRFHESA-N 486.605 4.336 0 1 JIAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)CC1 2356586771 NSVRZISPMRJNOX-MCNNOSFZSA-N 491.650 4.055 0 1 JIAF CC(=O)OC[C@H](OC(C)=O)C(=CC[C@@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]12C)OC(C)=O 2356738988 QXZUUMOMZQFJPF-GIQJJWITSA-N 450.572 4.090 0 1 JIAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H](c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95604074 IDZHNIOYIYACQR-RUZDIDTESA-N 480.480 4.051 0 3 JIAF COc1ccc(NC(=O)N2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1N1CCN(C)CC1 587807 HTPUNSOMSVSTME-UHFFFAOYSA-N 465.573 4.479 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1ccc(N(C)Cc3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2 2131490 MJAHYIBWSVPYEK-HSZRJFAPSA-N 488.584 4.499 0 1 JIAF biogenic CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)Cc2ccc4c(c2)OCO4)C3)c1 12080105 HGVDPXCQTLMKEK-HXUWFJFHSA-N 461.489 4.395 0 1 JIAF C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O1 26819515 HWWHLGWODZSWIE-CGGKYACYSA-N 493.666 4.087 0 1 JIAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN)CC4)cc2)CC3)cc1 40392702 KYEPGAUTNSUJET-UHFFFAOYSA-N 456.468 4.093 0 1 JIAF O=C(CC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NC1CCCCC1)NC1CCCCC1 49053434 NMQNWOPBJSDWQN-DEOSSOPVSA-N 499.677 4.165 0 1 JIAF C[C@H](Nc1nccc(N(C[C@H]2CCCNC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 49067441 TWZNWJOWCOVCBL-PMACEKPBSA-N 457.578 4.231 0 1 JIAF CN1CCC[C@H]1CCNC(=O)OC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 58509173 LCGHSPJRPTUKNI-LEWJYISDSA-N 492.041 4.061 0 1 JIAF Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc(F)cc4)c3C)CC2)c1C 72104630 KBOWVJQKVYXBCQ-UHFFFAOYSA-N 463.601 4.187 0 1 JIAF Nc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82068925 QESSAFWTBKECMD-JOCHJYFZSA-N 456.571 4.050 0 1 JIAF CC(C)C[C@H](C(N)=O)N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 95552134 YVEIKMOIXYPKIT-GOSISDBHSA-N 462.921 4.450 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H]1C 95681125 CMBSHFBEZXMTSI-MHPIHPPYSA-N 485.600 4.294 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CCN(C(=O)CC2CC2)CC1 95864806 XXQCOWMVPSBXAH-DEOSSOPVSA-N 487.600 4.026 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@@H](CO)N3C)c1 95877537 LQLVIRBLKBFKHF-XSBVVTFOSA-N 487.575 4.209 0 1 JIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)Cc2ccccc2)[C@@H]1C5 100948592 KZCZLNDSDZJRFZ-QOTGBRPGSA-N 491.591 4.159 0 1 JIAF COc1cc(F)c2ccc(NC3CCN(CC4=C[C@@H]5CCC[C@@H](C4)N5C(C)=O)CC3)nc2c1 101161127 YVUGHJSCFKMRDF-SFTDATJTSA-N 452.574 4.359 0 1 JIAF Cc1ccccc1-c1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1 112938843 VASJRZHIGLRXEZ-UHFFFAOYSA-N 499.592 4.274 0 1 JIAF Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCNC1 115847176 LTXSTNKKYPJETM-KRWDZBQOSA-N 482.470 4.273 0 1 JIAF O=C(Nc1ccccc1)N1CCc2nc(-c3ccncc3)nc(N3CCc4ccncc4C3)c2C1 141779418 PRQNEKNJJYVEEO-UHFFFAOYSA-N 463.545 4.087 0 1 JIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 205473525 KUOMYSFQTNHPIU-HWOONTJSSA-N 460.618 4.314 0 1 JIAF Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccc(F)n3)csc12 206531855 FMMQTCCMEZEMBB-UHFFFAOYSA-N 498.341 4.220 0 1 JIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1 221665654 BWAIUCHQMVDAJI-YNHOBRIKSA-N 481.315 4.192 0 1 JIAF C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 261125162 KCGMIQQXZFFRLL-MNFJQIPHSA-N 491.669 4.467 0 1 JIAF Cc1cccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586944058 ONFICMAREPZBNR-FQEVSTJZSA-N 465.623 4.239 0 1 JIAF Cc1ccc2c3c(cc(-c4c(O)nc(=O)n(Cc5ccccc5)c4N)nc13)-c1ccccc1C2=O 587096745 JWAIMQPQUFCCOK-UHFFFAOYSA-N 460.493 4.314 0 1 JIAF C[C@]1(c2ccc(N3CCNCC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337458 VNIWWUUEGGXSQD-AZGAKELHSA-N 450.485 4.354 0 1 JIAF CC(=O)C[C@H](c1ccc(O)cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587408721 NYYVHJJEXRNWLD-UUPLDMHLSA-N 471.509 4.442 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1cnc(N3CCN(CC(F)(F)F)CC3)s1)CC2=O 587460758 JPBUISMMKGLWET-KRWDZBQOSA-N 455.502 4.192 0 1 JIAF COC(=O)C[C@@]1(c2cncc(Br)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587685557 RKNZCZGVIIWTFF-MGNBDDOMSA-N 472.152 4.087 0 1 JIAF CC(=O)Oc1cc(OC(C)=O)cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587812719 RMZQCLXNEGVCOU-WSVYEEACSA-N 450.304 4.237 0 1 JIAF CC[C@@H](C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC)n1cc(Br)cn1 587866931 MUHVBMWLNFDJTI-ZDUSSCGKSA-N 458.238 4.223 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3CN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)n1C 653726605 VYCBASLVLXPETI-YJBOKZPZSA-N 478.544 4.100 0 1 JIAF COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccc(C(F)(F)F)cc5)oc4=O)CC3)CC2)cc1 653729581 ILQMFSSXZWSVGQ-UHFFFAOYSA-N 487.478 4.426 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1ccc(OCC(C)(C)O)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623528 LJNIHOZLCYNXBK-GOTSBHOMSA-N 483.561 4.375 0 1 JIAF Cn1cc([C@]2(c3ccccc3C(=O)O)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1C(=O)O 962713401 RLWADJGYSHGBKL-WGDIFIGCSA-N 480.561 4.216 0 1 JIAF N=C(N)N1CCC([C@@H](NC(=O)c2cccnc2)P(=O)(Oc2ccccc2)Oc2ccccc2)CC1 1857553282 FITZDVIGCUQMBW-DEOSSOPVSA-N 493.504 4.094 0 1 JIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(CCc3ccc(F)cc3)C(=O)[C@@H]21 1857616992 ZERIGJALQBIPQT-LGVFNWMJSA-N 472.453 4.173 0 1 JIAF CC(C)N1CCCN(CC(=O)Nc2ccc(OC3CCN(C4CCC4)CC3)cc2C(F)(F)F)CC1 1857621282 CDBBTVHHUSLXBU-UHFFFAOYSA-N 496.618 4.456 0 1 JIAF Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3ccncc3)CC2)cc1 1857768639 AZNFBEXFQBFYOQ-UHFFFAOYSA-N 463.632 4.256 0 1 JIAF Cc1cccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)c2ccc(C3CCCCC3)cc2)c1 61898218 QBPHFZHSOCMDAA-VWLOTQADSA-N 454.592 4.152 0 3 JIAF COc1ccc(OC)c(CN(CC(F)(F)F)S(=O)(=O)c2ccccc2Br)c1 61924396 ZOTQMFFWMUJABH-UHFFFAOYSA-N 468.291 4.220 0 3 JIAF O=C(NCCc1ccccc1)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1 3935851 MCUJFEQTPSDPLM-QFIPXVFZSA-N 466.921 4.097 0 1 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(C(C)C)cc1 4039442 MCRPDBVHESHLHB-AOYPEHQESA-N 450.627 4.426 0 1 JIAF CCCCCC[C@@H](O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 13779835 IZHJRKJUNADDBG-LRSLUSHPSA-N 485.710 4.293 0 1 JIAF CSc1nccc(Nc2cc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)ccc2C)n1 28391781 IGADPVQMANOWFP-UHFFFAOYSA-N 453.543 4.479 0 1 JIAF COC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2cc(C)c3on(C)c(=O)c3c2)cc(C)c1OC 28711671 FIWDMRDVSALODO-UWVJOHFNSA-N 477.517 4.299 0 1 JIAF C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O 28884380 PWRRUNHUWZYATQ-QGZVFWFLSA-N 453.970 4.131 0 1 JIAF CC(=O)c1sc(NC(=O)N[C@@H]2CCOC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C 28975156 COHCCHMMIZLJTB-TUNNFDKTSA-N 488.629 4.275 0 1 JIAF COCCN[C@@H](C(=O)NCc1ccccc1)c1ccc2cc(C(=O)Nc3ccccc3N)sc2c1 28976284 RMWIMEUWXWFWAN-RUZDIDTESA-N 488.613 4.329 0 1 JIAF CCOC(=O)Oc1cc2ccc(S[C@@H]3SC(=O)NC3=O)cc2cc1OC(=O)OCC 29215460 URRVEKHLDWHCKF-MRXNPFEDSA-N 451.478 4.312 0 1 JIAF CCn1c(=O)/c(=C/C=C2\Sc3ccc4ccccc4c3N2C)s/c1=C/c1scc(C)[n+]1CC 38152043 INNGADYPULZUDU-JZTLMNBPSA-N 492.715 4.453 0 1 JIAF CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](n2oc3ccc(Cl)cc3c2=O)[C@@H]1O 40405921 OFJWJKKXIPNEFE-YADHBBJMSA-N 485.945 4.202 0 1 JIAF O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)C3CCCC3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 58538434 JGBBHXBCJXJJSH-ARNLJNQMSA-N 455.618 4.144 0 1 JIAF CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl 66262077 YJFOJLPHZMITIB-UHFFFAOYSA-N 454.893 4.391 0 1 JIAF Cc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)cc1CC(=O)O 72113030 OWBNTQMFBMKONW-QFIPXVFZSA-N 460.530 4.459 0 1 JIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(c2ccc(O)cc2)CC1 73164082 ZQZJAAAMDNGJOI-VWLOTQADSA-N 496.554 4.048 0 1 JIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 82196609 FGDRNMOONHFXFR-DKRUORJFSA-N 476.495 4.354 0 1 JIAF CN(C)C(=O)[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12 84739539 RUKSKNXOEXKBPC-GOSISDBHSA-N 451.007 4.352 0 1 JIAF COc1ccc(NC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1 95577005 WEPOVXHMPRYIOF-GEEGQQTBSA-N 470.573 4.213 0 1 JIAF Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccc6c(c5)OCO6)CCCCN4[C@H]3CO)cc2)c1 95599512 BFUNZCQAGFJDLS-UWPQIUOOSA-N 484.596 4.456 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1 95702392 DMMXCSAWZFJMNJ-IALAZXIKSA-N 499.611 4.244 0 1 JIAF COc1ccc([C@H]2C=C(C(=O)NCc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1 95784603 PXJHTBJKXYFTNK-RPLLCQBOSA-N 459.542 4.435 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95864952 WHHLNRNHMOTLCF-LGVUCKNBSA-N 493.648 4.084 0 1 JIAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2ccccc2)co1 101134609 LZWZAAXBIRFFQO-SFHVURJKSA-N 459.502 4.257 0 1 JIAF COc1ccc([C@H](NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1 103233845 IKDDRIXZIKQZEH-QFIPXVFZSA-N 465.989 4.429 0 1 JIAF Fc1ccc(-c2cc(CNc3nc(Nc4cc(C5CC5)n[nH]4)cc(N4CCOCC4)n3)on2)cc1 140183874 IBCOVVVQDXUYRL-UHFFFAOYSA-N 476.516 4.064 0 1 JIAF COc1ccc(/C=C/C(=O)N2CCc3c(F)ccc(-c4cc(CC(=O)O)ccc4OC)c3C2)cn1 143882084 IDLVNSSKXSEFPH-BJMVGYQFSA-N 476.504 4.130 0 1 JIAF COC(=O)Cn1c(CC(=O)Nc2ccc(Cl)cc2)c(O)n(-c2ccc(Cl)cc2)c1=S 169693924 ZOSOCPLKCIHDAX-UHFFFAOYSA-N 466.346 4.375 0 1 JIAF COc1ccc2ccn(-c3ccc(=O)n(Cc4cccc(NC(=O)OCCCCN(C)C)c4)n3)c2c1 206909746 KUVASXUIJUJUCO-UHFFFAOYSA-N 489.576 4.134 0 1 JIAF C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@@H]5[C@@]6(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]6CC[C@]54C)(OC2=O)[C@H]13 255259998 PUONAUMPSYDKKY-UOZDFZHRSA-N 486.693 4.483 0 1 JIAF Cc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1C 586942359 DCHPJZHLRGCTHO-UHFFFAOYSA-N 487.217 4.226 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3nc(Br)c[nH]c-3n2)c1 587047953 DCZBDAGFZPRQNG-SREVYHEPSA-N 463.723 4.111 0 1 JIAF CC[C@@H](c1nc2cc(Br)c(C)nc2[nH]1)n1cc(I)c(C)n1 587185866 PIYNZTCOGBTOLO-LBPRGKRZSA-N 460.117 4.138 0 1 JIAF NC(=O)Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587546108 NYFFEIULADOSID-URXFXBBRSA-N 493.313 4.298 0 1 JIAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cnn(-c2ccccc2)c1C 587623181 NFFAINGHKFAUIR-UHFFFAOYSA-N 478.306 4.318 0 1 JIAF O=C(c1ccc(COc2c(F)c(F)cc(F)c2F)o1)n1ncc2ccc(Cl)cc2c1=O 587651354 HYEYGMZEUKVNKG-UHFFFAOYSA-N 452.747 4.467 0 1 JIAF CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656132 FXOUEPFJGSPTEY-LJQANCHMSA-N 455.461 4.381 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nc(-c4ccncc4)no3)c(=O)c3ccccc23)c(O)c1 587664338 FMWVAKFFULWOOF-UHFFFAOYSA-N 454.490 4.050 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc(Br)c(Br)n2C)N1 587683821 PGMBEPPZJRLSJN-KBUNVGBDSA-N 481.989 4.470 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@H]3C2)N1 587757629 AUFGXYCUSRRSHW-KXQFCIMZSA-N 483.378 4.048 0 1 JIAF O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2cccn3nccc23)C1 618016765 CMNQJORSRMZSSM-NRFANRHFSA-N 459.521 4.384 0 1 JIAF COc1ccccc1N(CC(=O)Nc1cccnc1OC(C)C)S(=O)(=O)c1ccc(C)cc1 653871525 HIELIROHCDRBAK-UHFFFAOYSA-N 469.563 4.020 0 1 JIAF CC(=O)Oc1cccc([C@]2(c3cccc(Br)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962899130 OJWVOUIGXMNWLD-URXFXBBRSA-N 484.321 4.404 0 1 JIAF CSc1ccc([C@]2(c3ccc(CN4CCN(C)CC4)cc3)NCCc3c2c(C(C)C)nn3C)cc1 962919494 PIEKSGHCFOAAKG-LJAQVGFWSA-N 489.733 4.450 0 1 JIAF C[C@]1(c2sc3nsc(SCCN4CCCC4)c3c2N)NCCc2c(C(=O)O)cccc21 963129548 GVIGXDZPFZHXKL-QFIPXVFZSA-N 474.677 4.235 0 1 JIAF Cc1[nH]c(C)c([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1Br 963138900 IORXJMOXVRUDPT-FZMZJTMJSA-N 456.362 4.186 0 1 JIAF Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1[C@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963818152 RLLMJEIAWWHJKJ-MUUNZHRXSA-N 483.616 4.006 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]34C[C@H]3CCCN(C3)C4)nc(Cl)nc21 963916007 QSXYPWDTCNXEJR-VOIUYBSRSA-N 452.990 4.140 0 1 JIAF Cc1cc(N2CCN(C)CC2)nc(N(CCNc2ccnc3cc(Cl)ccc23)Cc2ccco2)n1 1772575522 YYSIVWOZIFYAHL-UHFFFAOYSA-N 492.027 4.450 0 1 JIAF C[C@H](NC(=O)c1cnn(C)c1N)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772636670 QXTQODHZDGPRCG-HTAPYJJXSA-N 495.574 4.086 0 1 JIAF COc1ccc(S(=O)(=O)[C@@]2(C(=O)Oc3ccccc3)CCC3(CCNCC3)C2)cc1Cl 1857643853 UWGVCRPMVQGAAN-QHCPKHFHSA-N 463.983 4.020 0 1 JIAF COc1ccc(-c2nc(C(=O)NCCO)nc3nc(-c4ccccc4)cc(C(F)(F)F)c23)cc1 1857757064 WMFZORFMDTWJKT-UHFFFAOYSA-N 468.435 4.108 0 1 JIAF CCOC(OCC)C(=O)NC1CCN(C[C@]23C[C@H](c4ccccc42)c2ccc(Cl)cc23)CC1 3789223 DOWHWGWRLJFPKD-AJTFRIOCSA-N 469.025 4.455 0 1 JIAF O=CN(O)[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccn1 13471934 YHQIGEQPWJUUHA-FQEVSTJZSA-N 482.436 4.135 0 1 JIAF CCCCc1nc(-c2ccc(C(=O)OC)nn2)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742391 XJWKQZJAAMLZEY-UHFFFAOYSA-N 494.559 4.365 0 1 JIAF CCCc1c(-c2nc(C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12 13979407 JGHKXIRPPMYMFS-UHFFFAOYSA-N 475.549 4.326 0 1 JIAF O=C(O)[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)CC(c1ccccc1)c1ccccc1 26972417 OEUMBQRMVCGPQG-HHHXNRCGSA-N 465.553 4.492 0 1 JIAF Cc1cc(COc2ccc(NC(=O)C[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1 28898187 SSOHCNKODIJGFS-UZTOHYMASA-N 472.545 4.219 0 1 JIAF Cc1ccc(N2CCN(C(=O)[C@@H]3NCC[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1 29041024 FDXHVYYDOIJMAG-GVXSCFBNSA-N 455.046 4.099 0 1 JIAF O=C(O)c1ccc(NC(=O)c2ccc3ccn(S(=O)(=O)c4cccc(Cl)c4)c3c2)cc1 34948936 CCAYCUUCXJGMKQ-UHFFFAOYSA-N 454.891 4.482 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)C)cc21 36412525 KMIKROBPWQWAAP-KMDXXIMOSA-N 460.565 4.075 0 1 JIAF CCCCCC[C@H](O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140073 IZHJRKJUNADDBG-MYGLTJDJSA-N 485.710 4.293 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc(OC)c5o4)CC3)c2c1 45228176 AUZXOSQAMJRMRT-VWLOTQADSA-N 461.562 4.286 0 1 JIAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)c6ccccc6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O 49881602 IORYAHHDJLLPOB-DLFRJSDOSA-N 480.693 4.187 0 1 JIAF CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN4CCCC4=O)cc3)sc12 53312317 DLTPQCCVNJKPLX-UHFFFAOYSA-N 466.563 4.052 0 1 JIAF O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 56738478 LEZJEUHTDDKUOY-PULBSRNCSA-N 489.015 4.311 0 1 JIAF O=S(=O)(CC1=NCCS1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1 72118534 QNLVOBJQRDNEEE-RBUKOAKNSA-N 455.388 4.398 0 1 JIAF CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12 82157983 DOLWWDXSZGJMTH-UHFFFAOYSA-N 465.557 4.189 0 1 JIAF CC1(C)C[C@@H](NCCc2ccccc2F)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 82177838 YEMURKIYYPHFQI-HSZRJFAPSA-N 467.585 4.003 0 1 JIAF O=C(NCCCCc1nc2nc(N3CCCC3)ccc2[nH]c1=O)OCc1ccc(Cl)cc1Cl 82231454 STHYUHOFBVTZLZ-UHFFFAOYSA-N 490.391 4.474 0 1 JIAF CC(=S)NCCCC[C@H](NC(=O)CCCCCc1ccccc1)C(=O)NCC(=O)c1ccccc1 96921506 YKEWXCSGQUZRFZ-VWLOTQADSA-N 495.689 4.381 0 1 JIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1C2 100772853 XBPVWACQUMEORV-BMELNBKTSA-N 486.561 4.057 0 1 JIAF endogenous,in-man CC(C)NC(=O)[C@]1(C)CO[C@@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1 100820511 BXSBCWWXRCJGDL-VJXHGUGDSA-N 494.571 4.071 0 1 JIAF CCCN(CCN1CCN(c2ccc(-c3ccccc3O)cc2)CC1)[C@H]1CCc2nc(N)sc2C1 103253153 LZNAQHMBOAXWGP-QHCPKHFHSA-N 491.705 4.489 0 1 JIAF Cc1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1 113089285 HMMCNIYRRBUSNY-RUZDIDTESA-N 455.537 4.108 0 1 JIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3cccc(Cl)c3)CCC1)NCC2 114980260 CEPIMKKGEACZNG-HSZRJFAPSA-N 463.043 4.357 0 1 JIAF CCCS(=O)(=O)Nc1ccc(Oc2ccc(C#N)cc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146770247 JYNRLWPVJGOWDN-UHFFFAOYSA-N 462.531 4.349 0 1 JIAF CN(C)C(=O)Cn1ccc(Nc2cc3[nH]nc(N)c3c(-c3ccc(Oc4ccccc4)cc3)n2)n1 204817539 ZAZIMPPTBTWRIU-UHFFFAOYSA-N 468.521 4.028 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(C4CCNCC4)c3)cc2[nH]1 225917424 NQIDKYDDEPOOGC-NDEPHWFRSA-N 497.555 4.062 0 1 JIAF CC(=O)O[C@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)OC(C)=O)[C@H]1O[C@@H]2C/C(C)=C/CC[C@@]1(C)OC(C)=O 238785651 UOMBURBYNOYDKO-KUYZFPIVSA-N 462.583 4.288 0 1 JIAF CC(=O)O[C@@H]1[C@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@@H](O)[C@@H]1O 254156424 PMIXPFOPJYZXRM-UQYVVJBBSA-N 476.610 4.453 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)[C@@H]2CCCO[C@@H]2C1(C)C 587239090 HPUJXZTYYMLSLA-DBLBYYFGSA-N 451.470 4.439 0 1 JIAF C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(CC2OCCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336528 NPJLRUAXPSAHSY-MSRSRUENSA-N 487.524 4.305 0 1 JIAF NC(=O)Cc1cccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1N 587341253 YDKGQNZNXABYCH-WNJJXGMVSA-N 482.511 4.444 0 1 JIAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1S(C)(=O)=O 587361497 VCJFIDYTGHJYSQ-UPVQGACJSA-N 456.491 4.218 0 1 JIAF COc1ccc([C@H]2Oc3ccc(C)cc3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1OC 587415093 YOOPIBUSNFGXJE-SQHAQQRYSA-N 459.498 4.466 0 1 JIAF COC(=O)[C@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538830 GURDOJXMTTVJRY-PGRDOPGGSA-N 455.260 4.185 0 1 JIAF Cc1c(I)cnn1C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587739216 UMBQVDRJRNQIQU-ABKXIKBNSA-N 478.147 4.147 0 1 JIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12C=C(CN1CCCCC1)OCC2=O 961782991 LQJLLIZEZLSCRQ-HHHXNRCGSA-N 467.610 4.002 0 1 JIAF COC(=O)c1ccc2c([C@H]3c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c[nH]c2c1 962622867 DINUTDOAYGGYSK-XZOQPEGZSA-N 492.528 4.493 0 1 JIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12c1ccsc1CCN2Cc1ccco1 962707897 PGDPPSRPQQQXQY-UUOWRZLLSA-N 460.596 4.415 0 1 JIAF CCc1noc(C)c1-c1[nH]c2ccccc2c1[C@@]1(C(=O)N(C)C)c2ccsc2CCN1C(N)=O 962710424 LXRWKSMWMOCPJI-RUZDIDTESA-N 477.590 4.024 0 1 JIAF COc1cccc(I)c1[C@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962732321 ZNUANYQAZADWHV-BBRMVZONSA-N 461.221 4.035 0 1 JIAF COc1ccsc1[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963072113 ZAQGOWXKDNDNQA-DPOKWSEZSA-N 486.590 4.499 0 1 JIAF CN1CCN(Cc2ccc([C@@]3(c4ccc(Cl)cc4)NCCc4c(C(=O)O)cccc43)cc2)CC1 963136238 ZKDZIXVADZKCFR-NDEPHWFRSA-N 476.020 4.223 0 1 JIAF C[C@@]1(c2ccc3ccccc3c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963704781 OGIVQLNQOTWCKP-FEVNIDIWSA-N 480.564 4.217 0 1 JIAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CC[C@@H]3NC(=O)NC3=O)[C@@H]2[C@@H]1O 1857752638 LNKBZOURKIVIIO-WVUYWFFPSA-N 474.686 4.237 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](O)[C@@H]([C@H](C)[C@H]5CC[C@@H](C)CN5)[C@@]4(C)[C@H](O)C[C@@H]32)C1 2356441048 BXYYWRQHTUMIRK-PGASJXSKSA-N 473.698 4.463 0 1 JIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC(C)=O)C[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@@]32O)C1 2356708341 LSVBISYQIASKDL-QFPPGUPFSA-N 486.605 4.354 0 1 JIAF O=S(=O)(O)[C@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(O[C@@H](CO)c2ccccc2)cc1 2356827594 INGOYNLKYFIMMZ-PFBJBMPXSA-N 498.597 4.374 0 1 JIAF COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2487394 VZUZTYGWANOHMD-CYFREDJKSA-N 499.627 4.287 0 1 JIAF O=C([C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F)N1CCOCC1 4208262 LNVCGPCEIZXAQZ-MJGOQNOKSA-N 467.722 4.192 0 1 JIAF CCN(c1ncccc1CC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 13801185 GSMFRJRLFKAMMB-UHFFFAOYSA-N 497.665 4.264 0 1 JIAF COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1 14971336 MMOQDAMRMLPVQY-DEOSSOPVSA-N 465.981 4.226 0 1 JIAF N[C@@H](CC1CCCCC1)[P@](=O)(O)C/C(=C/c1ccc(I)cc1)C(=O)O 27108738 GPCWOYHBFZZYKD-XBNGYDHASA-N 477.279 4.285 0 1 JIAF Cc1cc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@]13CCN(CC1CC1)[C@@H](C4)[C@]3(O)C2 28523869 PGZYSMSBROYGAI-DQNAVNAOSA-N 466.581 4.462 0 1 JIAF O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12 28862593 CQAIQADUPVBHNR-UHFFFAOYSA-N 485.503 4.496 0 1 JIAF COc1ccccc1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 36089390 HRMBIDRBEARFLN-UHFFFAOYSA-N 475.980 4.471 0 1 JIAF CC(C)(Oc1ccc(S(C)(=O)=O)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242564 XBKOWOLBIDWMHF-QODKUXPHSA-N 489.590 4.184 0 1 JIAF O=C1c2ccccc2[C@](N[C@H](CO)[C@H](O)c2ccccc2)(c2ccccc2)N1Cc1ccccc1 40568282 JAWSNXONTCNKDG-QVKOCQLISA-N 464.565 4.228 0 1 JIAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(Nc4cccnc4)nc32)c1 45505975 QDPZITDRBFKRTK-UHFFFAOYSA-N 460.444 4.056 0 1 JIAF Brc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 58576045 ZSCVGTSJQUZNJI-HSZRJFAPSA-N 481.442 4.134 0 1 JIAF CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccc(F)cc3)cc(N3CCOCC3)nn12 64548945 IVWQWIXVZOTSHG-UHFFFAOYSA-N 483.540 4.283 0 1 JIAF Cc1ccc([C@H]2c3c4c(c(-c5ccccc5)n3-c3ccccc3N2C)c(=O)n(C)c(=O)n4C)o1 72120614 JIDDZVVFHRQWKU-QHCPKHFHSA-N 452.514 4.136 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)OCC(C)(C)N(C)C)co2)cc1 82074000 LKSNONKMDDTLCN-UHFFFAOYSA-N 459.587 4.256 0 1 JIAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccc(OC)c(OC)c1)C(C)=O)CC(C)(C)O2 82178001 ZEBVZMKPMIMUAZ-QHCPKHFHSA-N 498.620 4.164 0 1 JIAF CC(=O)NCCn1c(-c2cccc(O)c2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189029 XEOKBDZQNDOIST-UHFFFAOYSA-N 485.375 4.296 0 1 JIAF C/C=C(/C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@@]21C 86010757 WAJCGTCCWFRXDF-YRRSUMHESA-N 478.607 4.325 0 1 JIAF in-man CCC(=O)N1CCc2cc(-c3csc(N(C)C(=O)c4cc(OC)cc(OC)c4)n3)ccc21 95755313 CFGMFNNBLLZGSI-UHFFFAOYSA-N 451.548 4.403 0 1 JIAF CCN1C(=O)c2ccccc2[C@](Cc2ccccc2)(C(=O)NCCCOC)[C@@H]1c1ccc(CO)cc1 95771830 OUNFCXHDZCSKEG-FIBWVYCGSA-N 486.612 4.029 0 1 JIAF Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2C[C@@H]3CC[C@H](C2)N3)c1O 115477030 FLPRVHAJERWVDF-BTTYYORXSA-N 467.950 4.194 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1CCN(C(=O)/C=C/CN(C)C)C1 141235046 BBOJIEWOBUEBGC-WHWKNOJMSA-N 499.974 4.272 0 1 JIAF N[C@@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169286368 PAWYDNPYJNAJHA-VXGBXAGGSA-N 483.466 4.452 0 1 JIAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(CO)c1 169695511 DZCFAKASKUVUQS-XZOQPEGZSA-N 463.555 4.414 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn(C)c4ccccc34)c2)c2cncnc21 169707697 PCKSDLLXNBVZCQ-UHFFFAOYSA-N 452.518 4.311 0 1 JIAF OC[C@@]1(CCCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 194850491 ONHZVISJAPERIM-TYICSIHLSA-N 489.656 4.204 0 1 JIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N[C@@H]3CCOC3)c2)nn1 199367555 BUXPYOUBOFZWIB-LJQANCHMSA-N 487.564 4.376 0 1 JIAF O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCN(c2cc(Cl)cc(Cl)c2)CC1 299856490 JCUJABGOJSYANN-JOCHJYFZSA-N 476.404 4.102 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc4ccccc4cc3[nH]2)C(C)C)cc1 586935688 FYGKUGVWFFFTLM-QHCPKHFHSA-N 450.564 4.028 0 1 JIAF COC(=O)c1cccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587140179 CXUJCQDCIMRXFE-KRWDZBQOSA-N 453.923 4.208 0 1 JIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587169300 AYHCKLAYHRTBQP-HNNXBMFYSA-N 451.310 4.472 0 1 JIAF NC(=O)c1cccc(C[C@H](N)c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c1 587259646 GTDPQVFRIPBHCT-SFHVURJKSA-N 485.441 4.315 0 1 JIAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1[C@H](CC(C)=O)c1ccco1)[C@@H](C2)C3=O 587455455 MZLZNWXMYAKEBZ-HXSQBNLGSA-N 458.466 4.229 0 1 JIAF CCn1cc(I)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587566967 BCZJULXQBMOOIL-UZLBHIALSA-N 476.270 4.090 0 1 JIAF COc1nccc(I)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573187 YHTAMUNILRRKGH-LPHOPBHVSA-N 475.238 4.103 0 1 JIAF C[C@]1(CCC(=O)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606932 JQDCJZABFTUANM-RCZVLFRGSA-N 466.511 4.179 0 1 JIAF COc1cc(C[C@@](C)(C(=O)O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ccc1O 587656874 SPQLODZUASZBAJ-VWLOTQADSA-N 466.440 4.098 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2cnn(C)c2)N1 587761485 UTHFGMROZJEKHU-OWDMVUQNSA-N 481.410 4.281 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587843018 XTJNMFQNVSBHAU-SPLOXXLWSA-N 467.404 4.170 0 1 JIAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)N3CCOCC3)c2)cc(-c2ccc3ncsc3c2)n1 653672862 IAVVAJKXKRSFQA-QGZVFWFLSA-N 489.601 4.472 0 1 JIAF COc1cc(CCc2cc(Nc3ncnc4cc(N5CCNC(C)(C)C5)ccc34)n[nH]2)cc(OC)c1 653854584 SXDMXWVCVPXVFQ-UHFFFAOYSA-N 487.608 4.087 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@H]1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421086 YJCCKERVVXBDQY-GIWBLDEGSA-N 475.545 4.370 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NC1CCOCC1)C3 1772633255 NFLNCOSLHWAZMC-LJQANCHMSA-N 475.614 4.294 0 1 JIAF Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2 1857536091 VBISAJVXNQJHFT-UHFFFAOYSA-N 487.450 4.043 0 1 JIAF CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Nc3c(C)cccc3C)cn(C)c(=O)c2[nH]1 1857610495 SYQXWMGRKFNROA-UHFFFAOYSA-N 492.601 4.047 0 1 JIAF CC1(C)[C@H](O)c2cc3c(nc2[C@@]2(C)OC(=O)C[C@H]12)CC[C@]1(C)[C@@H]3CC(=O)O[C@H]1c1ccoc1 2356390345 YLSUPZOCEGYMQL-WXPYYJLUSA-N 451.519 4.250 0 1 JIAF CC(=O)OC[C@H](OC(C)=O)C(=CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@@]12C)OC(C)=O 2356738991 QXZUUMOMZQFJPF-SJHORNLWSA-N 450.572 4.090 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CN4CC[C@H](NC(C)=O)C4)C=C3C)o2)cc1 2356871018 XWMJBYITOXTMAE-KELBGUDLSA-N 466.626 4.353 0 1 JIAF CCC(C)(C)n1nnnc1[C@H](c1cccs1)N1CCN(c2nc3ccccc3s2)CC1 20098314 SGXZHDKUJYHHBK-IBGZPJMESA-N 453.641 4.401 0 3 JIAF aggregator CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 72137873 LGMRWBKNCUTCRJ-HXUWFJFHSA-N 481.662 4.463 0 3 JIAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 764869 NNDQWNYYSVMUFY-UGKGYDQZSA-N 469.557 4.178 0 1 JIAF CCCN1CC(=O)N2C[C@H](c3cccc(OC)c3OCC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2128237 WGZNBYLHSDTHGL-XHCCPWGMSA-N 461.562 4.017 0 1 JIAF biogenic O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccccn3)cn1)C2 3942889 WQUZPRFCWILZJO-AREMUKBSSA-N 459.509 4.425 0 1 JIAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1OC 4049418 KMYWJSDJONFZSN-IFMALSPDSA-N 474.399 4.008 0 1 JIAF Oc1cc([C@@H]2OCc3cc(O)c(O)c(Br)c32)c(Br)c(Br)c1O 13379391 VPLSCECMILOJAG-AWEZNQCLSA-N 496.933 4.416 0 1 JIAF biogenic CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2cc(=O)n3ccccc3n2)C1=O 20212014 BJITWZJHAPBCOF-QHCPKHFHSA-N 450.542 4.493 0 1 JIAF CC(C)(C)N(Cc1ccccc1)C(=O)NCC(O)CNC(=O)N(Cc1ccccc1)C(C)(C)C 26403969 LVYMEKQOAIPPEV-UHFFFAOYSA-N 468.642 4.368 0 1 JIAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1C(F)(F)F 29125419 OQKOSQJSZJDZRB-UHFFFAOYSA-N 476.948 4.011 0 1 JIAF O=C(Nc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cnn1-c1ccccc1Cl)c1ccco1 33332285 JOFNUTBRKPGJQY-UHFFFAOYSA-N 489.963 4.329 0 1 JIAF O=S(=O)(c1ccc2c(c1)/C(=C/NNC(=S)Nc1cccc(Cl)c1)C=N2)N1CCCCC1 38175692 MVLRKPQBKVNWJS-CCEZHUSRSA-N 476.027 4.063 0 1 JIAF CNC(=O)/C=C/c1cc(NC(=O)Nc2ccnc3c(Br)cccc23)ccc1OC 45192659 QGLOMEDAKQFFDM-RMKNXTFCSA-N 455.312 4.409 0 1 JIAF CC(C)c1ccccc1OC[C@H](O)CN1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1 49112200 KZQWOLUPIXABFR-JOCHJYFZSA-N 472.585 4.464 0 1 JIAF COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NCCCOC(C)C)c2cc1OC 82128920 BOLYRQJDESCLRZ-IBGZPJMESA-N 474.602 4.185 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95680815 AXBYAEYBSLHARC-UYXZNNOOSA-N 497.611 4.294 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1cccnc1 95872910 JEKWQBVWBTUQQJ-VPYPWEPUSA-N 473.617 4.239 0 1 JIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4n[nH]c5ccc(Cl)cc45)c3)ncnc12 114348239 VXUSRLTYJVSNGX-UHFFFAOYSA-N 471.908 4.123 0 1 JIAF COc1cc(CC(C)(C)O)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C 117389139 LFSYIVGWHPEVBP-UHFFFAOYSA-N 465.590 4.324 0 1 JIAF CSc1cnc(-c2ccc(NC(=O)Nc3ccc(NC(C)=O)cc3)cc2)nc1N1CCOCC1 118175731 JJDPPXFHAJKQIZ-UHFFFAOYSA-N 478.578 4.305 0 1 JIAF CCNC(=O)c1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2C(CC)CC)cc1 139252474 YWOKYOUVNVDYSC-BJKOFHAPSA-N 487.556 4.311 0 1 JIAF O[C@@H](CNc1cc(-c2ccc3ncn(C4CCOCC4)c3c2)ccn1)CN1CCc2ccccc2C1 218398391 AQHMNBGTWVHMHJ-SANMLTNESA-N 483.616 4.281 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CC[C@@H](N(C)C)C1 473135823 LKXZKHPGDLTVMW-CYBMUJFWSA-N 459.909 4.309 0 1 JIAF CCc1cc(O)nc(SCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)n1 586967306 XCANTSMLTVAQFC-UHFFFAOYSA-N 475.983 4.367 0 1 JIAF O=S(=O)(Nc1cc(-c2nc3nc(Br)c[nH]c-3n2)ccc1Cl)c1ccc(F)cc1 587171758 VPDYXLRGNQWOBD-UHFFFAOYSA-N 482.722 4.327 0 1 JIAF N[C@@H](Cc1ccc(I)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1 587183343 CNVVTISVXCMPJP-JTQLQIEISA-N 477.531 4.221 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)N3C[C@H](C)O[C@H](C)C3)c(OC)c1)CC2=O 587475415 LPJXDXURYXUCLK-XVTZWQNCSA-N 483.561 4.074 0 1 JIAF CCOC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587594668 LWUTVWVCKAHCOV-RCZVLFRGSA-N 450.443 4.046 0 1 JIAF Cc1cc(Br)c2c(c1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2C 587684335 PIBAUFJONPEBTD-GIGQVBGESA-N 468.164 4.413 0 1 JIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760208 JOIZAFWEVJGOEK-QVXRUGPVSA-N 485.394 4.138 0 1 JIAF Cc1cc(O)c2c(c1)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1cc(O)cc(O)c1C2=O 587833233 MPQUMWDVRFLTJU-APXPCNQMSA-N 484.321 4.384 0 1 JIAF CC(=O)Nc1sc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C(=O)O 587847430 XUJRBNANHFSBDP-YLVJLNSGSA-N 455.349 4.412 0 1 JIAF Cc1cc(-c2nnc(SCCCN3C[C@@H]4CCN(c5ccc(C(F)(F)F)cc5)[C@@H]4C3)n2C)on1 653730853 MRFCADRSWRCQFQ-QFBILLFUSA-N 492.571 4.490 0 1 JIAF CCOC(=O)C[C@]1(c2ccccc2C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962923039 TYHJLZJRHVSNHR-RPLLCQBOSA-N 461.514 4.289 0 1 JIAF COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCCCN1CCN(c2ccccn2)CC1 1857552345 IJBLDKVYNJZOOS-NMWGTECJSA-N 470.573 4.174 0 1 JIAF O=C1NCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cnc21 1857585859 UYTNSBVKZZCEBF-UHFFFAOYSA-N 484.509 4.195 0 1 JIAF CCNC(=O)c1cc(Oc2ccc(NC(=O)c3nn(-c4ccccc4C)c(=O)cc3C)cc2)ccn1 1911581026 BWNYYBOLQLLDPN-UHFFFAOYSA-N 483.528 4.039 0 1 JIAF CC1(C)C[C@@H](NC(=O)Cc2cccs2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12 2356826882 HLCNTEJMLVZONL-PJTSNVSCSA-N 472.651 4.432 0 1 JIAF CC(C)C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@]21CC(c2ccccc2)=NO1 13660501 AQHULQBZUNRDAO-RUZDIDTESA-N 452.938 4.496 0 3 JIAF COC(=O)C1=C(C)N(C)C(NCc2ccc3c(c2)OCO3)=N[C@@H]1c1cccc(C(F)(F)F)c1 199422945 LWYAAEVAPAPEHX-HXUWFJFHSA-N 461.440 4.013 0 3 JIAF CCCCNC(=O)c1ccc2c(c1)[C@@H](NCc1ccc(OC)cc1)CC1(CCN(C(C)=O)CC1)O2 2491873 ONKYHSAUARVHJY-VWLOTQADSA-N 479.621 4.220 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045275 FXHPYCWARSRSTE-HQCZVFHSSA-N 495.982 4.357 0 1 JIAF CC(C)N(Cc1ccccc1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 9610589 XPIMMZXDWLLRGV-SANMLTNESA-N 491.613 4.028 0 1 JIAF COC(=O)c1cccc2c1c(C(=O)Cc1ccc(-n3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C 13776677 JEFFHIFMRKLZCR-UHFFFAOYSA-N 495.539 4.425 0 1 JIAF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@@H]1CCCC[C@H]1F)C(=O)N[C@H](CO)Cc1ccccc1 13825486 WXSXDZAEOKNEAG-WBUNXLNBSA-N 495.595 4.196 0 1 JIAF CCCN1CC(=O)N2[C@@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953607 TXXCTOJGFAWEIN-KNQAVFIVSA-N 452.352 4.025 0 1 JIAF biogenic Cc1nnc2n1C1=C(C(c3ccccc3Cl)=N[C@H]2C)[C@H]2CCN(C(=O)C3CC3)C[C@@H]2S1 26151802 HKRNLAZEYNQDEI-IWEFOYFVSA-N 453.999 4.346 0 1 JIAF O=C1C[C@H](c2cccc(Br)c2)[C@H](NO)[C@@H](c2ccc(O)cc2)N1Cc1cccnc1 26491728 VKWPULMNRMJWFN-AKIFATBCSA-N 468.351 4.155 0 1 JIAF CC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27210807 JZYSWCKMVIRKIH-YBTRXABFSA-N 468.562 4.092 0 1 JIAF O=C(N[C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C(F)(F)F 29038583 ZUJPXZIUFHGAJI-FQEVSTJZSA-N 474.552 4.327 0 1 JIAF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCOCC1)c1ccccc1 34804184 XTOQDJQEIMRZFK-FQEVSTJZSA-N 489.460 4.004 0 1 JIAF COc1c(NS(C)(=O)=O)ccc2c1CC[C@@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 40915194 OHUQTXKKRXPGRG-IBGZPJMESA-N 461.653 4.016 0 1 JIAF Cc1ncc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC2)O3)o1 49068385 ZSBGSQQUYYBHSW-UHFFFAOYSA-N 456.502 4.475 0 1 JIAF O=C(OC1=CC(=O)N(C(=O)OCc2ccccc2)[C@@H]1COCc1ccccc1)c1ccccc1 72183790 YPSLHUJKJMWSPM-HSZRJFAPSA-N 457.482 4.492 0 1 JIAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCc3cccc4ccccc34)c2cc1OC 82119675 XCROXOCCHYDSSD-IBGZPJMESA-N 471.561 4.114 0 1 JIAF CC[C@@H](C)Nc1ncc(C(=O)NCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144592 BHJYRCURGCBORT-MRXNPFEDSA-N 450.539 4.310 0 1 JIAF O=c1c(NCc2cccc(OC(F)(F)F)c2)c2n(c(=O)n1Cc1cccc3ccccc13)CCN2 82204584 STWAYMDXSLCQCT-UHFFFAOYSA-N 482.462 4.148 0 1 JIAF CCNC(=O)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1 84636087 OPURPEXJKOYZRK-UHFFFAOYSA-N 452.559 4.244 0 1 JIAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C3CC3)C(=O)O)cc2)n1 84669004 PXLVREINRJDXEF-DEOSSOPVSA-N 477.536 4.187 0 1 JIAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNCC(=O)O)c(C)c3oc2=O)ccc1O 95595605 MAUDGJCIAKAYKI-UHFFFAOYSA-N 494.544 4.011 0 1 JIAF COc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95875606 UFGSLIIBFIKYGC-OHSXHVKISA-N 463.622 4.239 0 1 JIAF O=S(=O)(c1ccccc1F)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@H]21 95878752 GIZIALDZCCRAES-YJGRUCBDSA-N 456.514 4.170 0 1 JIAF CCOC(=O)[C@H]1CCCCN1c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 103299903 NMCRRSVXBVKKFL-ZWKOTPCHSA-N 491.997 4.079 0 1 JIAF CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ccnc(C(F)(F)F)n3)n[nH]c2C1(C)C)c1ccccc1 115987640 HBKYOOBCLNADIO-MRXNPFEDSA-N 488.518 4.025 0 1 JIAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cn1 143173772 PGCHIYFRNQWREH-QFIPXVFZSA-N 457.486 4.050 0 1 JIAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3F)C[C@H]3C[C@H]32)c2ccccc21 205051297 TUEKTSQDUDFOLZ-AFBMGJRZSA-N 489.429 4.359 0 1 JIAF COc1cc(C[S@](C)(=O)=NC#N)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 206899276 BDRPEEVXRRASAS-YTTGMZPUSA-N 459.478 4.261 0 1 JIAF COc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCc1ccccc1)CC3 207207061 ZVTOPUTUABIMNX-INIZCTEOSA-N 467.533 4.008 0 1 JIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cccc(F)c3)cc2[nH]1 220577524 BXBGJFSNJYKABR-PWECECGKSA-N 460.465 4.291 0 1 JIAF CN(C)Cc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1 299865963 UXJRKBALRMLFAU-INIZCTEOSA-N 477.011 4.342 0 1 JIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1Cl 586964174 XJFDURQUMFRBAA-UHFFFAOYSA-N 497.024 4.180 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)nc2c1 587196006 MKFFOXIEFZVHGC-ZDUSSCGKSA-N 468.348 4.028 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(C(C(O)(O)C(F)(F)F)=COc3ccccc32)[C@@H]1c1ccc(F)cc1 587328619 JRQIJVVNBNFGKA-GGAORHGYSA-N 488.389 4.305 0 1 JIAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348076 GFVHYWPLEGPOAQ-YIXXDRMTSA-N 496.487 4.375 0 1 JIAF O=C(O)CCNC(=O)CC[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375334 MPFTZVPEZZSXDG-ZCYQVOJMSA-N 483.517 4.218 0 1 JIAF COc1cc2c3c(c1)O[C@H](c1ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)cc1)[C@@H](C2)C3=O 587442782 LSHBWVVNQHWGFF-UQBPGWFLSA-N 476.481 4.429 0 1 JIAF O=C(O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509384 RXQQLXYMLXCCCT-HSZRJFAPSA-N 472.419 4.166 0 1 JIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(I)c1O 587572886 XIMGNGCXSPVOFB-UWJYYQICSA-N 490.249 4.414 0 1 JIAF CCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(Br)cc21 587688551 YHVUINOACPCYAJ-OVWNDWIMSA-N 468.164 4.495 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)C[C@H](c3ccccc3)[C@H]2n2cncn2)N1 587762347 XPZPILOCYQYWMG-XBRCYRKVSA-N 469.358 4.297 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832345 BMOIJSZZEHGZAP-XUSGNXJCSA-N 450.304 4.002 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(S(=O)(=O)N3CCCCC3)c2)N1 587839411 GXFZLFSLOFDSIT-SZNDQCEHSA-N 467.404 4.386 0 1 JIAF CN(C)c1nc([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(Cl)n1-c1ccccc1 962637654 OSYWGMZVLBWZLL-IAGOWNOFSA-N 480.874 4.179 0 1 JIAF Cc1ccc(COC2=COC(CO)=C[C@@]23c2cccc4c2C[C@H](CNC(=O)OC(C)(C)C)N3C4)cc1 962643837 WNPGTIMIVCXLLZ-KPURRNSFSA-N 490.600 4.420 0 1 JIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2cccc(OC)c2)(c2c[nH]c(C(=O)NCCCN(C)C)c2)N1 962942920 CSYCYTYKSQFDCI-SMSORMJASA-N 499.659 4.402 0 1 JIAF COc1ccc2c(c1OC)[C@@H](c1coc3cccc(OC)c3c1=O)N(C(=O)c1ccccc1N)CC2 963147483 QPIJWNLFPXAYQH-RUZDIDTESA-N 486.524 4.189 0 1 JIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1ccc(C)cc1)c1cccc(S(C)(=O)=O)c1 963638656 UIUVRRYHEQLBBJ-WXTAPIANSA-N 451.588 4.242 0 1 JIAF CN(C)[C@H]1C[C@@H]([C@@H]2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 1772628033 ZPYZUHUGHFFSDX-FHDZUBCWSA-N 485.669 4.061 0 1 JIAF CCOC(=O)[C@@H](c1ccc(OC)c(O)c1)C(c1ccc(OC)c(O)c1)c1ccc(OC)c(O)c1 1772630801 TZOFBCJJEIESCU-VWLOTQADSA-N 468.502 4.308 0 1 JIAF CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1 1772654956 ONRJNVZFOSHIQI-UHFFFAOYSA-N 478.626 4.070 0 1 JIAF COc1cc2c(cc1OC)-c1ccc3cc4c(cc3c1N(CCCN1CCOCC1)C2)OCO4 1857638358 YQMXGQCJJSFNCF-UHFFFAOYSA-N 462.546 4.295 0 1 JIAF CCOC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4cccc(-c5cccc(F)c5)c4c3CCN2C(=O)[C@H]1[C@H](C)O 203467409 DDXHLMOKYYMXTK-OBAATPRFSA-N 479.552 4.257 0 3 JIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCN(CC)CC 4296796 IUDJZSBUQUZQGP-JTHBVZDNSA-N 461.965 4.428 0 1 JIAF CCCCNC(=O)[C@@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(=O)O)c1)C(C)C 26651291 LVJBSCZZFJBUPM-OHCFRWENSA-N 492.701 4.283 0 1 JIAF O=C1[C@@H](c2cccc(S(=O)(=O)N3CCCC3)c2)CC=CCN1[C@H](CN1CCCC1)c1ccccc1 28398279 NKYJLIWHMCZXIF-KAYWLYCHSA-N 493.673 4.180 0 1 JIAF Cc1ccc(CN[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 29135641 BAOSLOOKYHKWIN-YADHBBJMSA-N 461.528 4.269 0 1 JIAF CN(CCCN(C)Cc1ccc(-c2nnn[nH]2)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 40933721 HANMVYCPBCNRMX-UHFFFAOYSA-N 485.592 4.051 0 1 JIAF COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2cnc(CC(=O)O)c2)cc(OC)c1C 59719829 FUEJPQSVWHPMDO-FNZWTVRRSA-N 452.551 4.209 0 1 JIAF COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCCN1CCCC1 68204962 IOCZTJBQWUDXJG-UHFFFAOYSA-N 452.942 4.169 0 1 JIAF COc1ccc(Oc2nc(NCc3cc(OC)c(OC)c(OC)c3)nc(N(C)C(C)C)n2)cc1 82066361 YCERBMSOYAHXPT-UHFFFAOYSA-N 469.542 4.155 0 1 JIAF COc1cc(C=O)ccc1OCc1cn([C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)nn1 82156075 HWPKNGUIGZRLQZ-NMKXXZGJSA-N 486.572 4.476 0 1 JIAF COc1cc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82187057 CHRQTVCZOWWQDD-NRFANRHFSA-N 490.583 4.486 0 1 JIAF COc1cc(-c2csc(NCCCC(=O)NCCOc3ccccc3)n2)cc(OC)c1OC 82195753 SCDAFBXIKUCHJM-UHFFFAOYSA-N 471.579 4.223 0 1 JIAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 82210242 MRJBHBNPZJCBDB-FYYLOGMGSA-N 491.698 4.307 0 1 JIAF C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCCCC5)cc4)nc32)c1 96933668 VJFSMDWEMFOWDK-UHFFFAOYSA-N 467.533 4.034 0 1 JIAF CCCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1C 100250695 MGQGRGWYVLHKHS-RPWUZVMVSA-N 458.514 4.344 0 1 JIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccc(O)cc2)cc1Cl 103220716 SHSWOZWUCFCAQJ-HXUWFJFHSA-N 458.971 4.427 0 1 JIAF CC(C)Oc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C 114233712 LTQRUCOWRVPXHK-UHFFFAOYSA-N 494.640 4.084 0 1 JIAF O=C(NC[C@@H]1NCCc2ccccc21)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 169339407 ZCHYMOABIZKVSI-KRWDZBQOSA-N 462.390 4.186 0 1 JIAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695478 PLUXKLCJBWWQTI-RPWUZVMVSA-N 461.514 4.470 0 1 JIAF CC(C)(C)c1[nH]nc2c1[C@H](c1ccccc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O 169696853 KULIBONXHNHSRK-QHCPKHFHSA-N 458.518 4.483 0 1 JIAF Nc1nccc(Oc2ccc(-n3ccc(C(=O)NCc4ccc(F)cc4)cc3=O)cc2F)c1Cl 206011285 DZVDSEOCIODMDI-UHFFFAOYSA-N 482.874 4.469 0 1 JIAF CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)NC[C@H]2CCCO2)C1=O 248156185 DJSIUDFGBBJJGJ-IQOKHDRSSA-N 467.997 4.234 0 1 JIAF CC(=O)OC/C=C(\C)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)C[C@@H](O)C[C@@]2(C)COC(=O)CCC(=O)O 263638568 VUCSNLWVUZEZFP-MYDPLUIDSA-N 464.599 4.434 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 299879722 LDJUPLMTOGWGNW-QGTUIOLUSA-N 482.621 4.402 0 1 JIAF CN1CCN(c2ccc3nc([C@@H]4C[C@H]5CCCC[C@@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)CC1 586960822 PATPZJITVVNDOK-NGXZDTIWSA-N 479.650 4.009 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4CS[C@@H](Cc5ccccc5)N4)[nH]c3c2)cc1 587042645 VASFGJQLCDYDMM-PKTZIBPZSA-N 480.615 4.319 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2c1 587090883 BARULMQGLRBDBL-UHFFFAOYSA-N 478.452 4.375 0 1 JIAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(Br)c(F)c2[nH]1 587183744 IHIHZLGEVCOSLD-LLVKDONJSA-N 460.088 4.312 0 1 JIAF O=C1c2ccc(O)cc2O[C@](C(=O)O)(c2ccc(Br)cc2O)[C@H]1c1ccc(F)cc1 587319768 CXJSIZAAVMNSHE-SIKLNZKXSA-N 473.250 4.338 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(N)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339892 GLWOTUJKSHYPMF-SQHAQQRYSA-N 471.488 4.074 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c(N3CCNCC3)cccc21 587476465 UMFSBRGKFZWIMJ-GDLZYMKVSA-N 468.553 4.208 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587517120 HFDCDIXHWGFMOP-HHHXNRCGSA-N 458.514 4.052 0 1 JIAF O=C1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc2O1 587539862 GDLGWEXOUZDOEQ-UGKGYDQZSA-N 453.244 4.321 0 1 JIAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587591649 WUYAKUCBSYWHPW-BXTSTYNKSA-N 457.526 4.438 0 1 JIAF CCn1c(SCC(=O)n2ncc3ccc(Cl)cc3c2=O)nnc1-c1ccc(Cl)cc1 587654832 NTFMZUONEVNGPW-UHFFFAOYSA-N 460.346 4.414 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587801001 IMIWSOLROLQPHE-QKFKETGDSA-N 478.358 4.287 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)OC=C2OCc2ccccc2)N1 587828922 BBPOEGCPGTVBPA-DMZKTXOQSA-N 460.299 4.375 0 1 JIAF CCOc1cc2ncnc(Nc3ccc(OCC4CC4)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1 653914442 ZRBZFNJBNHOGKU-IBGZPJMESA-N 497.939 4.261 0 1 JIAF COC(=O)CC[C@@]1(c2ccc(F)cc2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962629336 NCXPFGPMZCWPBL-WXVAWEFUSA-N 499.535 4.472 0 1 JIAF C[C@]1(C[C@H](c2ccccc2)[C@H]2C(=O)Oc3c(O)cccc3C2=O)NCCc2c(C(=O)O)cccc21 963133841 TVVRMURLPDLOAL-OWDCXRFMSA-N 471.509 4.043 0 1 JIAF CCOC(=O)C[C@@]1([C@H](C)CC)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963151776 HGTIKMGJMIYDQX-WGDIFIGCSA-N 454.567 4.179 0 1 JIAF CCOC(=O)CCCC[C@@]1(c2ccccc2OC(C)=O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963227102 FKVWWNBQUUAGEX-CUBQBAPOSA-N 490.556 4.126 0 1 JIAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2cccs2)cc1 2356289115 PSCDWEKWKQIVAI-SLSDLSHTSA-N 468.550 4.033 0 1 JIAF O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1Cl 8855211 RPTBEJCGKVGUHU-UHFFFAOYSA-N 499.350 4.436 0 3 JIAF CC(C)CN(CC(C)C)c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1 4048875 YSGGBGUVEZMHJS-UHFFFAOYSA-N 465.598 4.296 0 1 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCCCCC2)[C@H]1c1cn(C)c2ccccc12 9776826 NTHFRLFIGFJGFU-RRPNLBNLSA-N 472.633 4.471 0 1 JIAF CCCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1S 13533026 PQRSEIBCHGAOTQ-UHFFFAOYSA-N 480.015 4.382 0 1 JIAF COc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1 26733111 BQFSXRKNQWALDP-UHFFFAOYSA-N 466.534 4.263 0 1 JIAF O=c1[nH]c(NCCCN[C@@H]2CCNc3c(Cl)cc(Br)cc32)nc2ccsc12 28337803 BXSUPZKLHBAGFU-CYBMUJFWSA-N 468.808 4.349 0 1 JIAF O=C(N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28822843 KCLLJRHJUXDXSJ-MSOLQXFVSA-N 455.967 4.023 0 1 JIAF CC[C@@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)c1ccccc1 40914971 JFVKHSZMAXYNAF-HVOMYRRBSA-N 464.436 4.384 0 1 JIAF CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)nc3c2)CC1 40955796 PWPWTOPEJWNZOA-UHFFFAOYSA-N 479.588 4.018 0 1 JIAF NC(=O)c1cccc(CN2Cc3ccccc3OC3(CCN(Cc4c[nH]c5cnccc45)CC3)C2)c1 45167371 CKIXBMDNCWXWNJ-UHFFFAOYSA-N 481.600 4.091 0 1 JIAF O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82084571 GNCCGUZFHNXXFV-OAQYLSRUSA-N 493.585 4.115 0 1 JIAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCOc3cccc(Cl)c3)C2)C1=O 82155107 TUGRFNXQHMADFI-RTBURBONSA-N 484.980 4.187 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H]1C 95687162 AQOBRPZTVRCQJR-MHPIHPPYSA-N 485.600 4.294 0 1 JIAF CCCNC(=O)N1CC2(CCN(C(=O)C3CCCCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95795914 CHIYHGZAZDUJHW-HSZRJFAPSA-N 496.652 4.086 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95875062 VWCOJRBUHKJSJY-KCHLEUMXSA-N 494.632 4.247 0 1 JIAF CCCOc1ccc(S(=O)(=O)N(CC)CC)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1 96916023 ZHCKIBXIXQCDOF-UHFFFAOYSA-N 486.432 4.142 0 1 JIAF C[C@@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(Cl)c1 116740736 ZRYXZDJROGBFQA-HNNXBMFYSA-N 487.959 4.321 0 1 JIAF CC(C)CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1OCCO 169695900 YSFKDHXDCZEENM-DQEYMECFSA-N 461.514 4.206 0 1 JIAF C[C@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F 169707255 OBVIVIWWUQGMAT-YJBOKZPZSA-N 472.467 4.081 0 1 JIAF CC1=Nc2ccnn2[C@@H](c2cc3ccccc3o2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720833 TUGYKJSAFVVHHI-RPBOFIJWSA-N 457.509 4.429 0 1 JIAF C=[S@@](=O)(NC(C)C)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 169729135 DDESFZWISPXFAF-OKZYMOFSSA-N 484.592 4.122 0 1 JIAF CC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4c3CCC4)C[C@H]2C)nc1C(F)(F)F 201147722 UMYIUACAFHCDRE-MRXNPFEDSA-N 496.537 4.283 0 1 JIAF COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCOCC2)cc1Cl 201541440 JXBCEUZYVSTDHA-UHFFFAOYSA-N 453.347 4.220 0 1 JIAF Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H]2CCCS2)o1 218686706 BIVKRDOOTZFPRA-WBVHZDCISA-N 489.981 4.037 0 1 JIAF COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21 299838022 QAAFKNJHZPORPC-QHCPKHFHSA-N 470.426 4.268 0 1 JIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 299882541 PXZDXPGEDFSAEF-POZUXBRTSA-N 469.738 4.221 0 1 JIAF CC(C)N1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1 473113642 JSYXSYSDWUBYQV-UHFFFAOYSA-N 469.529 4.063 0 1 JIAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)cc(Cl)cc3[nH]2)cc1 586946872 UJEPAZPBKUDMRX-CYBMUJFWSA-N 470.776 4.103 0 1 JIAF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cncnc3[nH]2)ccc1Cl 586947915 BPDBITYLBZZICX-UHFFFAOYSA-N 494.758 4.245 0 1 JIAF COc1cc(N)c(I)cc1-c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587178689 IMRHOTDFSGOUBG-UHFFFAOYSA-N 471.302 4.257 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3cc(Cl)c(C)n3)c(=O)c3ccccc23)c(O)c1 587664948 IPFHODQADZZGNF-UHFFFAOYSA-N 465.941 4.114 0 1 JIAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587702057 CQXVWQQNZBSNNA-JKGZDGAYSA-N 454.258 4.364 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587772233 YZXGFTCMMKGXIH-QOAZOABKSA-N 485.394 4.138 0 1 JIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CN1CCN(C(=O)c2ccccc2)CC1 587867012 UJSFYBSLBOVMHQ-UHFFFAOYSA-N 486.494 4.066 0 1 JIAF CN1C(=O)C[C@H]2CN[C@@](c3c[nH]c(C(=O)NCc4ccncc4)c3)(C3CCCCC3)c3cccc1c32 963022480 JOUIZRIWOWNEDZ-AFJIDDCJSA-N 483.616 4.217 0 1 JIAF COc1ccc([C@@]2(c3ccccc3)NCCc3cc4cccc(OC)c4nc32)c(OCC(=O)N(C)C)c1 963033858 KHVJFEUIBAUHMB-SSEXGKCCSA-N 497.595 4.157 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1ccc(CN2CC=CC2)cc1)C1CC1 963146351 NXOMHTOHDTTYKA-RLWLMLJZSA-N 481.618 4.415 0 1 JIAF C=CN1CCCC[C@H]([C@@]2(C3CC3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)C1=O 963187663 SMMPSWVTKWMUKH-DHUIEDIVSA-N 456.892 4.335 0 1 JIAF C[C@]1(C[C@H](c2ccco2)[C@H]2C(=O)Oc3ccccc3C2=O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963235847 VXUXLIDKDZWBGP-MVHMQXOSSA-N 496.519 4.234 0 1 JIAF CC(C)Cc1cc(CNS(=O)(=O)c2cccc(I)c2)nn1-c1ccccc1 1772580112 AZXIOOVGQPAOCV-UHFFFAOYSA-N 495.386 4.154 0 1 JIAF CCOC(=O)CCCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OCC)cc1 1857584715 OALPDXPSWMYXJU-UHFFFAOYSA-N 485.986 4.295 0 1 JIAF Cc1ccc(S(=O)(=O)NC(=O)C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1 1857603062 DBAKXSAGCPGMEM-OBOOOKMBSA-N 483.630 4.183 0 1 JIAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](O)C[C@H](O)[C@](C)(O)[C@@H]5C=C[C@]43C)[C@H]2C1 2356405018 DLVBYCPPCSRTDL-WSMDCELMSA-N 460.655 4.395 0 1 JIAF Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CC2(CC(=O)O)CCCC2)n1 2356811976 BHFSTILMLFQUNX-UFYCRDLUSA-N 482.650 4.233 0 1 JIAF CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C 61946966 GPZQOLZSBMMVLY-LBNNCAPOSA-N 494.680 4.354 0 3 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H](CO)[C@@H](C)CC)c1 4153878 OMPNOFFFKQMNEO-IVRKHARVSA-N 454.567 4.099 0 1 JIAF O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1[C@H]2O 13612815 VOOWEWAZTQUSGI-HHHXNRCGSA-N 469.541 4.308 0 1 JIAF CCCCc1nc(-c2nc(C)c[n+]([O-])c2C)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742406 KVGLEKDVYFQJPF-UHFFFAOYSA-N 480.576 4.433 0 1 JIAF CSC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 15956067 DVWYPTKWMUYTAA-LJQANCHMSA-N 465.527 4.298 0 1 JIAF biogenic CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCCCCCc2ccccc2)C[C@@H]3[C@@H]1C5 25999946 AMDHKNZJPUJWMI-DREFJYRUSA-N 477.645 4.204 0 1 JIAF CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1OC 26008774 PTQFXEBQLSKNCZ-HNNXBMFYSA-N 482.408 4.480 0 1 JIAF O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 26638011 GSCKLBZEPMMUCA-HXUWFJFHSA-N 460.349 4.090 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N23)c1 26771880 UVIVUAQKUKUKOB-NAKRPHOHSA-N 465.553 4.370 0 1 JIAF biogenic Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4ccc(Cl)cc4c3)CC2)ccn1 29131697 VWWDTUWTVIRDGA-UHFFFAOYSA-N 486.037 4.488 0 1 JIAF O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CCCc1ccccc1F)NCP(=O)(O)O 29323150 YFMGMBLHISTYOK-VWLOTQADSA-N 484.508 4.268 0 1 JIAF CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nnn(CC(C)C)c1C(=O)O 29416447 LTIBWTGQXRKVOU-UHFFFAOYSA-N 474.569 4.286 0 1 JIAF COc1cc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cn2)cc(OC)c1OC 29473992 FANVPLDNXWLTSP-UHFFFAOYSA-N 498.539 4.370 0 1 JIAF O=C(CCN1CCCCC1)Nc1ccc(Nc2nccc(NC[C@H](O)c3ccccc3)n2)cc1 45211183 VIONTDYDQRRZBY-QHCPKHFHSA-N 460.582 4.180 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3cccc(OC(F)(F)F)c3)C2)n1C 49047053 MGPVNTUQZHCXQW-HRAATJIYSA-N 479.528 4.433 0 1 JIAF Cc1cc([C@]2(c3ccc(F)c(OCCC(F)F)c3)NC(=N)N(C)C2=O)ccc1OC(F)F 64526309 FBTNDTXJBPGNLX-OAQYLSRUSA-N 457.399 4.009 0 1 JIAF O=S(=O)(C1CCCCC1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72101046 QNCCCSANBBTMHZ-QFIPXVFZSA-N 482.572 4.301 0 1 JIAF Cc1ncccc1C(=O)Nc1ccc(C(C)C)cc1N1CCN(c2ncnc3[nH]ccc23)CC1 72315846 QTYHYDHGYIHCMG-UHFFFAOYSA-N 455.566 4.364 0 1 JIAF C[C@H](CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1 73197312 ZLXIUIBLWYKVOG-KOSHJBKYSA-N 477.630 4.054 0 1 JIAF CN(C)CCCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069166 XJOZABCFFYANPR-OAQYLSRUSA-N 451.592 4.036 0 1 JIAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NCc1ccccc1)CC(C)(C)O2 82171903 DSDANYKARUPBAQ-LADGPHEKSA-N 497.636 4.038 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@@H]1C 95681163 JCMGSDSBFBTTBQ-DYLHXGEVSA-N 497.636 4.164 0 1 JIAF O=C1N(Cc2ccnc(Br)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173109 MKVTWIQITPVFGY-UHFFFAOYSA-N 466.383 4.197 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 119258340 FYYIHVSEGVWNCF-VROFGMCGSA-N 458.639 4.158 0 1 JIAF in-man Cc1cc2nc(NC(=O)c3ccc(-c4ncc(C[C@@H](O)CO)cc4F)cc3)sc2cc1C 207252355 SQKJDMWPYXHXHU-GOSISDBHSA-N 451.523 4.262 0 1 JIAF C[C@]12CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]1C[C@](C)(CO)[C@@H](O)[C@H]2O 257549102 TVXOVTFPCNWYNK-WZSPPXSUSA-N 490.725 4.055 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299878060 IGWNOBKFHKVVRU-VANUSSGQSA-N 490.575 4.441 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299887692 ZGPNNXYVEDKLAL-AMBDWCSGSA-N 457.574 4.417 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587001772 QGJQXHYHOSWEOC-QPJJXVBHSA-N 492.395 4.345 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1 587115748 AALYSZDUMHMIOZ-UHFFFAOYSA-N 477.306 4.485 0 1 JIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1 587121038 OZRKLDDJHHTHAV-UHFFFAOYSA-N 455.384 4.021 0 1 JIAF C/C=C/C/C=C/CC[C@]1([C@@H]2O[C@@H]2C(N)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341572 ZCFFACYXVUIXIH-XVVDMBNDSA-N 451.494 4.184 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(c1ccc4c(c1)COC41CN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587441516 GDTCRSYRLWZEQH-RXFWQSSRSA-N 463.530 4.334 0 1 JIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21 587484700 FWBXQKJPDQDMIZ-MUUNZHRXSA-N 470.525 4.499 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@H](CN1CCOCC1)CC2 587593188 JWLGMULUEPNFOB-ZTHLHLQVSA-N 488.584 4.343 0 1 JIAF COc1ccc(OC)c([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587596867 WVIISUANEQVQBI-DHLKQENFSA-N 450.443 4.131 0 1 JIAF O=C(c1ccn(COc2ccccc2F)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655523 LGHBEWRPCMQSLK-UHFFFAOYSA-N 476.414 4.402 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587741424 HBPAWJSBCKLIGY-PEECDGGASA-N 450.308 4.120 0 1 JIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccn(Cn2nc(C)cc2C)n1 587860373 SIFQXPQZIXOIGJ-UHFFFAOYSA-N 459.337 4.460 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(Cl)cnc3[nH]2)cc1 587952828 CQBLCVNFSKMPNL-PMACEKPBSA-N 493.903 4.436 0 1 JIAF N[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F 653882997 BYUIFKFIYQUVLS-RVPKQNPDSA-N 455.406 4.145 0 1 JIAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@](c2cccc(CN3CCCC3)c2)(C2CC2)N1 962647080 XPYFTMFDILDHDQ-LADGPHEKSA-N 460.496 4.434 0 1 JIAF COC(=O)c1ccc(=O)n(C[C@@]2(c3ccc(Cl)cc3)c3ccc(F)cc3C[C@H]3CCCN32)c1 963101174 JNZBRPZXIQTQNX-ATIYNZHBSA-N 466.940 4.392 0 1 JIAF CCCC[C@@]1(Cc2ccccc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963686440 KOQIXNUYYLIURR-VWYPKUQYSA-N 486.612 4.347 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]34C[C@H]3CC[C@@H]4CC3=O)nc(Cl)nc21 963915815 QAKDFBFKBTXXLS-JOWJHRDDSA-N 451.958 4.413 0 1 JIAF CC(C)(O)[C@@H]1[C@@H](O)[C@H]([C@@H]2CC=C3[C@@]2(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]32C)C[C@H]1O 1772587568 ZLQUMUOZIDYKKN-ACBBQETKSA-N 490.725 4.052 0 1 JIAF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3cccnc3Cl)nn1)CC2 1772623668 ONQASBMYPIHBKJ-CRAIPNDOSA-N 482.968 4.342 0 1 JIAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cccc(Cl)c2Cl)C1 1772629845 RECCLKFGDNPACP-GFCCVEGCSA-N 464.353 4.014 0 1 JIAF CC1=NC[C@@H](c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(Br)cc23)N1 1857553528 JKXYSINGHQEIJI-KRWDZBQOSA-N 452.761 4.357 0 1 JIAF CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(Cl)cc4)CC3)c(F)c2)C(=O)O1 1857569425 PEIKYAWDFXYKJL-FQEVSTJZSA-N 460.937 4.021 0 1 JIAF CC(C)[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857569869 ORZZRQZMVFIOGF-FQEVSTJZSA-N 451.267 4.013 0 1 JIAF O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1 1857768106 NTOCWOHJTCYCPV-NFBKMPQASA-N 459.594 4.138 0 1 JIAF COc1cc(CC[C@H](OC(C)=O)C2([C@H](CCC[C@H](C)O)OC(C)=O)CCCC2)ccc1O 2356704080 HCEICXFOQVDLQQ-DPSWKAHMSA-N 450.572 4.308 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@@H]1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2356848490 PFIQZILIYIKTOR-OPAMFIHVSA-N 466.534 4.378 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@H](CC(=O)NCc2cccs2)C1 61923512 WZLRAAQSSQMXBO-IBGZPJMESA-N 471.598 4.085 0 3 JIAF COc1ccc(CCN2C(=O)c3ccccc3[C@@H]2c2nnnn2-c2c(C)cccc2C)cc1OC 95603765 UERZMBVRGGUVRF-RUZDIDTESA-N 469.545 4.084 0 3 JIAF O=C1CCCN1CCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 2489569 HQZIRBHOECSDOV-QHCPKHFHSA-N 453.627 4.441 0 1 JIAF Cc1c(NS(C)(=O)=O)ccc(C(=O)N(C)C)c1N(Cc1ccccc1)Cc1ccccc1 26289616 IKJLFCFBYLWKCI-UHFFFAOYSA-N 451.592 4.275 0 1 JIAF CN1C(=O)CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O 40957698 MHGJZCNJQULIDE-XMMPIXPASA-N 455.396 4.378 0 1 JIAF CSc1c2c(nc(NC(=O)Cc3ccc(OCC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C 45284755 VCTPZHKFJDMZMU-UHFFFAOYSA-N 491.577 4.209 0 1 JIAF COc1ccccc1N1CCN(CCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1 58581231 NADZGFHXOOQKNN-UHFFFAOYSA-N 467.635 4.119 0 1 JIAF COc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@@H](C(C)C)N3)cc1 82206079 BOCILMRGUCEGFN-DEOSSOPVSA-N 470.573 4.282 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95681006 JPNIXWGMFZUKBH-MVYHEMRASA-N 497.611 4.180 0 1 JIAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)o3)nnc2c1 96167728 IYMZQHLXACVOJS-UHFFFAOYSA-N 456.550 4.341 0 1 JIAF COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccc(I)cc2)s1 103186085 FGUWFAJEAITMOE-UHFFFAOYSA-N 467.288 4.079 0 1 JIAF CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ncnc4sccc34)n[nH]c2C1(C)C)c1ccccc1 115987644 SYQDJZPXBBVSOO-GOSISDBHSA-N 476.610 4.221 0 1 JIAF O=C(NCCc1nc(-c2ccncc2)n[nH]1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 143420947 IWWONTGGRHCRMG-UHFFFAOYSA-N 478.516 4.165 0 1 JIAF CC1(C)CC[C@@H](C(=O)NCc2cccc(Cl)c2F)N1C(=O)Nc1cn(C(N)=O)c2ccccc12 148320853 LNIYSKVBFDAPKD-IBGZPJMESA-N 485.947 4.452 0 1 JIAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F 169685402 OBVIVIWWUQGMAT-CRAIPNDOSA-N 472.467 4.081 0 1 JIAF O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C3CCCC3)s2)s1)C1CCCC1 169697715 MBYLGHCPMCTLSK-UHFFFAOYSA-N 480.685 4.165 0 1 JIAF C[C@@H](O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706910 ZEKYDJPVMYFVGA-GOSISDBHSA-N 486.624 4.172 0 1 JIAF COc1cc(CO)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204154071 BUICZXSBPLFBKK-UHFFFAOYSA-N 472.593 4.155 0 1 JIAF CO[C@H]1CCN(c2cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)cc2-c2n[nH]c(C)n2)C1 220782677 PXIWPFJOBHYPLN-QHCPKHFHSA-N 484.604 4.205 0 1 JIAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 254112410 DNFJSIPZGYBGON-IRZLEDPGSA-N 468.546 4.364 0 1 JIAF CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)C[C@H]2C)c2ccccc2)CC1 299858687 SMDNZVVICMOXQB-HSZRJFAPSA-N 494.655 4.014 0 1 JIAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586929550 FIUPFEMGDOKDAK-UHFFFAOYSA-N 453.364 4.135 0 1 JIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Cl)cc(Br)c2[nH]1 586946203 OQGQJVCHLKYDSB-ZDUSSCGKSA-N 484.803 4.412 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)cc1 586950172 BPCYVIQMXMZVTE-UHFFFAOYSA-N 450.236 4.263 0 1 JIAF COC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2c1OC 586954766 ILFWWYIMLHVVJE-UHFFFAOYSA-N 471.579 4.050 0 1 JIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(S(=O)(=O)O)cc4[nH]3)nc2n1 587114830 JLNDQTVFLJNTOR-UHFFFAOYSA-N 471.486 4.275 0 1 JIAF CN(C)CCOc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238793 FZUQVDHQPXTZJA-FLPMJASOSA-N 458.603 4.058 0 1 JIAF COc1ccccc1NC(=O)[C@H](N=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340988 XKPSGWQLLGYVHM-NMVJMZGASA-N 464.449 4.431 0 1 JIAF COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4ccc(O)c(OC)c4)Oc4cc(C)c(C)cc41)[C@@H](C2)C3=O 587453764 HADZJHUUBLWRFG-BJHZDCIISA-N 472.493 4.372 0 1 JIAF O=C(O)c1cc(O)c2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cccc(O)c1C2=O 587534138 WGAJOAOMFRQJTR-MHZLTWQESA-N 456.450 4.128 0 1 JIAF Cc1cc(O)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc(O)cc(O)c1C2=O 587609242 NWZQBCRKLJWRGJ-CUBQBAPOSA-N 482.444 4.267 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587693000 BUDYAVQRGDAWNZ-PRWKNARSSA-N 454.723 4.152 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCC(=O)N3CCCC3)cc2)N1 587765561 KASKWSYSCGMPIG-IQMFZBJNSA-N 461.375 4.387 0 1 JIAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCOC(C)=O 587796508 TYRJALZCTGVUEY-QKVFXAPYSA-N 452.320 4.162 0 1 JIAF COc1cc(OC)c2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(C(=O)O)[nH]c2c1 587802302 KUFHVGDBQLEPHN-ZRNGKTOUSA-N 463.303 4.409 0 1 JIAF CCn1c(SCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)nnc1-c1cc(C(F)(F)F)n(C)n1 587874166 RCMUNCYNRNQZGG-UHFFFAOYSA-N 493.446 4.258 0 1 JIAF COc1c(Br)cccc1[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699386 NVWHIJURAZZQDU-QAPCUYQASA-N 462.237 4.478 0 1 JIAF Cc1nc2c(cc1C(=O)O)[C@@]1(NC[C@@H]3CC(=O)N(C)c4cccc1c43)c1cc(Cl)ccc1O2 963030504 NVOUAJXIABTJKJ-CANCMXDXSA-N 461.905 4.193 0 1 JIAF COC1=CCCC[C@@]12c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963069276 SSEJGCXZCSSOKG-MHPIHPPYSA-N 456.539 4.075 0 1 JIAF CCOc1cc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)ccc1OC(C)=O 963139639 LVSRFOLDQHIPID-HHHXNRCGSA-N 490.556 4.398 0 1 JIAF Cc1onc(-c2ccc(Br)cc2)c1[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963466726 FAABWMDLKSWHCD-AOMKIAJQSA-N 457.324 4.289 0 1 JIAF Cc1c(O)ccc2c1[C@@H](c1ccc(OCc3ccccc3)c(Br)n1)N[C@H](C(=O)O)C2 963528488 SUTNKGURPSUCAO-LAUBAEHRSA-N 469.335 4.125 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@H]4CCOC4)c(Cl)c3C2=O)c(O)n1 1772585989 KAHGRMMSKGUZKR-KSSFIOAISA-N 465.377 4.022 0 1 JIAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(OC3CCC(C)(OC)CC3)c2cn1)c1ccccc1 1772592931 HBCMFCJLYNJYAE-STWKMJTMSA-N 453.543 4.194 0 1 JIAF Cc1ccc(C(=O)NC2(C(N)=O)CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 1857558007 PYLBJXGNJUGURA-UHFFFAOYSA-N 453.951 4.377 0 1 JIAF COC1=C(C)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)CCC(C)C)N4C3)[C@H]2[C@H]1C 2356314622 ZJWCXXAMOLGSOZ-RVVNXUHOSA-N 455.595 4.432 0 1 JIAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OS(=O)(=O)O 2356703461 DPVCTIYTPXYDMQ-MELFLNCCSA-N 472.644 4.305 0 1 JIAF COCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)CC(C(=O)N(C(C)C)C(C)C)=C1C 72137734 CYFKTASRDNFVMK-VWLOTQADSA-N 499.696 4.320 0 3 JIAF COc1cc(OC)cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)c1 263590373 WEKBLDZYQSQSGL-MZADTFQBSA-N 471.985 4.111 0 3 JIAF COc1cccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)c1OC 4209093 QRFWMCPDGUFDQN-REWPJTCUSA-N 454.910 4.401 0 1 JIAF COCCN(Cc1cccnc1)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794731 NWVIBGZOEPJUEP-UHFFFAOYSA-N 496.413 4.453 0 1 JIAF CN(CCO)C1CN(CC[C@]2(c3ccc(Cl)c(Cl)c3)CCC(=O)N(Cc3ccccc3)C2)C1 22927791 WMRNTSMKBVMUTC-AREMUKBSSA-N 490.475 4.052 0 1 JIAF COc1c(Br)cc(C=O)c(OC(=O)c2ccc(N(C)C)cc2)c1Br 28652122 LTPBTNHLRSTFTK-UHFFFAOYSA-N 457.118 4.318 0 1 JIAF Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1 28898183 SSOHCNKODIJGFS-XHCCPWGMSA-N 472.545 4.219 0 1 JIAF Cc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(I)c1C 45187067 FTCXWXCQGVUPAW-UHFFFAOYSA-N 467.376 4.403 0 1 JIAF Cc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1 49088869 DBHCVYPQRZQCEG-UHFFFAOYSA-N 450.506 4.405 0 1 JIAF CCc1csc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 64528377 FCURJCJIDCTWIK-FCHUYYIVSA-N 450.595 4.446 0 1 JIAF COc1ccc([C@@H]2[C@@H]([C@@H](O)c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71329056 FQUACQOAQXAVNP-BDTNDASRSA-N 455.532 4.220 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2C[C@H]2CCCO2)cc1 82179514 RLESNJKHSVDNKW-OAQYLSRUSA-N 475.524 4.253 0 1 JIAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82192891 VBJXSIWBUKBTFH-GHTZIAJQSA-N 474.985 4.073 0 1 JIAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](S(C)(=O)=O)CC4)nc3cc2Cl)CC1 100423436 RIQBOXPEDVGJOO-GGYDESQDSA-N 471.092 4.196 0 1 JIAF CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)ncnn43)C2)CC1 101404647 CAXBBGZEJPMNQW-YHBQERECSA-N 490.615 4.082 0 1 JIAF Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CCCC3)cc(N[C@H]3CCCC[C@@H]3O)n2n1 149833922 MDZHSRLIIINMDG-RXVVDRJESA-N 461.545 4.103 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(F)c2)[C@@]12C(=O)Nc1ccc(F)cc12 169327875 VAOMZMHLXNKMHQ-WRALFONMSA-N 450.441 4.280 0 1 JIAF COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CCC[C@@H]2NC(=O)C1(NC(=O)C(F)(F)F)CC1 169697128 RIOBXZSQDXGNJE-SFHVURJKSA-N 494.897 4.498 0 1 JIAF Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(SC(F)(F)F)cc3)c2)c2cncnc21 169707733 VDOZEMPKBPSBOB-UHFFFAOYSA-N 471.464 4.387 0 1 JIAF Cc1cc(CC(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(OCC5CC5)c4)C3)cc2)on1 169709568 VJMGIYOSIPGFQH-YADARESESA-N 476.577 4.244 0 1 JIAF Cc1nn(C)c2c1C[C@@]1(CC2)Cc2ccc(-c3cc(F)cc(Cl)c3)cc2[C@]12N=C(N)N(C)O2 201231043 FCZVBDJQRVNDRJ-JWQCQUIFSA-N 465.960 4.264 0 1 JIAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)c1 204980962 BLPHZINRBPJFLG-MUUNZHRXSA-N 476.573 4.477 0 1 JIAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(=O)n(C(F)F)ccc2n1CC(=O)O 205444184 XVYBPBSMWQYSDO-UHFFFAOYSA-N 486.496 4.015 0 1 JIAF Cc1cc(Br)c2[nH]c(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc2c1 586942744 HUHHCKUYIZJAEH-UHFFFAOYSA-N 463.184 4.462 0 1 JIAF Nc1ncc(Cl)nc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587088447 WPSDPECZBGZBBC-UHFFFAOYSA-N 468.848 4.075 0 1 JIAF CCOC(=O)Cc1ccc2[nH]c(-c3c(I)cnn3[C@@H](C)CC)nc2c1 587181021 LLWXRDYADDTYJG-NSHDSACASA-N 452.296 4.108 0 1 JIAF Ic1cccc(/C=C/c2nc3cc(I)cnc3[nH]2)c1 587183184 BNZUCLHCORGTFE-SNAWJCMRSA-N 473.055 4.338 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1)(C1CCN(C(=O)C(F)(F)F)CC1)[C@@H](C2)C3=O 587420279 JKIBPBYOOVGBLK-MBSDFSHPSA-N 463.427 4.278 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597558 QXRRCESCRGDIKF-WNCULLNHSA-N 476.481 4.170 0 1 JIAF Cc1c(Br)cnn1CCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657229 RPUUZXULUDXZGW-UHFFFAOYSA-N 455.287 4.201 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3cc(Cl)cn3)c(=O)c3ccccc23)c(O)c1 587665824 RRSJYQZGVBQPFC-HNNXBMFYSA-N 465.941 4.367 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\N2CCC(C(=O)O)CC2)(C(F)(F)F)N1 587705771 MZWSHCWTTIHJSA-QTJMXWCUSA-N 465.285 4.190 0 1 JIAF CCCCNS(=O)(=O)c1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587840386 KQUPCFUQNFPSQQ-QKKBWIMNSA-N 469.420 4.464 0 1 JIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CN1CCN(Cc2ccccc2Cl)CC1 587870625 FMKBTBBPMMBTCJ-UHFFFAOYSA-N 456.949 4.199 0 1 JIAF CCN(C(C)=O)[C@@H]1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(Cl)cc2)CC3)C1 653806312 RCVHXJROXGXLON-JOCHJYFZSA-N 491.039 4.197 0 1 JIAF Nc1c(Cl)cc2c(c1Br)[C@@]1(NCCc3c(C(=O)O)cccc31)c1ccccc1C2=O 963121049 IRSYDPRZMPAKBD-QHCPKHFHSA-N 483.749 4.365 0 1 JIAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 963706657 WKQCMZLJIQNUSW-MQNYBYKRSA-N 490.987 4.298 0 1 JIAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnn(C)c4)cc3s1)CCNC2 1857580231 WNZZJUYMJKDDLM-UHFFFAOYSA-N 480.663 4.398 0 1 JIAF COCCOc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1 1857646673 RQIIHUMFFFAOHH-UHFFFAOYSA-N 484.570 4.433 0 1 JIAF O=C(c1cnccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1 1857774782 LXLKXWCGENJJBA-UHFFFAOYSA-N 472.980 4.280 0 1 JIAF CC1=C[C@H](CNCCN2CCOCC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356302084 LOABNAOCKSARSU-ISJGIBHGSA-N 452.643 4.364 0 1 JIAF C[C@H](CCC(=O)Nc1nccs1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356753609 MJGLMLTYXSOSDA-DJGVXWKSSA-N 490.710 4.459 0 1 JIAF COc1ccc(CN2CC(=O)N3[C@H]4c5ccccc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1 36389043 WFXVJQYKRSPLJC-CHRXXPTBSA-N 468.553 4.172 0 3 JIAF O=C(NCc1ccccc1)[C@@H](c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 95567285 LCQIUVJNDAFOCX-WUFINQPMSA-N 483.612 4.034 0 3 JIAF COc1ccc(OC)c(CN2C(=O)c3ccccc3[C@@H]2c2nnnn2-c2c(C)cccc2C)c1 95600390 SLZFTMKLWCKBHO-XMMPIXPASA-N 455.518 4.042 0 3 JIAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1OC 770336 RBWPKLIPNITNLC-AHWVRZQESA-N 459.546 4.178 0 1 JIAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 773909 UPFQVAMRCBZPIC-RTBURBONSA-N 482.533 4.076 0 1 JIAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC 4080244 BGEDQRMELZEDPE-FYYLOGMGSA-N 495.963 4.356 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCCOc1ccccc1 4153950 RDDXFUHQVMKLIF-RSXGOPAZSA-N 460.530 4.381 0 1 JIAF COc1ccc(-n2nc3c(N4CCC[C@H](C(=O)NCCc5ccccc5C)C4)nnc(C)c3c2C)cc1 8594448 APSYEZCZTQEVCR-QHCPKHFHSA-N 498.631 4.325 0 1 JIAF COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 12047443 UTCBABJKXWRBCA-XMMPIXPASA-N 478.568 4.138 0 1 JIAF COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1C(=O)OC 13587573 IDUZMOQQLHTJND-UHFFFAOYSA-N 453.925 4.237 0 1 JIAF CCCN(C)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 13760910 NWGVCPRJDLEQBY-SDUSCBPUSA-N 450.535 4.151 0 1 JIAF CN(C(=O)CNC(=O)CNCCc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 26639204 QDMUSRSAMCSIBN-UHFFFAOYSA-N 498.410 4.136 0 1 JIAF OC[C@@H](O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)c2)[nH]1 40872861 MQAFJZMWVVZNFD-HXUWFJFHSA-N 450.539 4.335 0 1 JIAF COc1cc(OC)cc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1 63539971 JJTYLBBKGQOISV-UHFFFAOYSA-N 454.490 4.139 0 1 JIAF CCC[C@H](N[C@H]1CCc2cc(F)ccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 71418551 BISRUWVRRYLPDL-GOTSBHOMSA-N 455.622 4.107 0 1 JIAF COc1ccccc1NC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21 72175877 DYOYHTDBFOQTSF-WZONZLPQSA-N 456.546 4.271 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3OCC)n2)C1 82069416 GVBIFGRXSPYJEP-LJQANCHMSA-N 473.639 4.384 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2cccnc2Oc2ccccc2)C1 82219793 YVSIQHGIOHZGGU-IFMALSPDSA-N 471.623 4.143 0 1 JIAF COc1ccc(-c2nc3c(NCCCN(C)C(=O)C4CCC4)c(Br)cnc3[nH]2)cc1 84603154 OFEARPZEWOLQGZ-UHFFFAOYSA-N 472.387 4.457 0 1 JIAF Fc1ccc(C2(COc3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)COC2)cc1F 103303138 OJUVKHOEBUOJFA-UHFFFAOYSA-N 460.387 4.018 0 1 JIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(C(C)=O)CCO1 115599236 AENQVVCMBGUAQO-OAHLLOKOSA-N 477.348 4.315 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cncc(Cl)c3)cc1[C@@]21N=C(N)N(C(C)C)C1=O 201262173 IEYSGHASPXBCSY-VZTJNBFISA-N 452.986 4.294 0 1 JIAF CCc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1 231363833 NORLQVJDLSLIJS-UHFFFAOYSA-N 455.514 4.493 0 1 JIAF COc1ccc2[nH]cc(CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)C(C)=O)c2c1 299887034 YFDSTCCNUQSJPQ-XLZCSMQLSA-N 480.605 4.095 0 1 JIAF Nc1ccnc2nc(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)[nH]c12 587110589 BTGMQERGHYQMSC-UHFFFAOYSA-N 453.346 4.455 0 1 JIAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1c(N)sc4c1CCN(C(C)=O)C4)[C@@H](C2)C3=O 587451238 JHBOUNSCBDGNLH-CCLHPLFOSA-N 474.582 4.243 0 1 JIAF O=C(O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587542421 XTQTYEFMZKTTEZ-UGKGYDQZSA-N 471.259 4.321 0 1 JIAF CCOC(=O)c1nocc1[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588287 SEBSXFKAGCGQMT-CUNXSJBXSA-N 487.464 4.471 0 1 JIAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1=O 587590408 ZYKYRRQDGFAPDB-AMGIVPHBSA-N 471.465 4.287 0 1 JIAF CCOC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595258 QOTSKWQMLHTYBU-HOFKKMOUSA-N 494.496 4.228 0 1 JIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587760523 KRINEQJPMJOIEM-OXDBHQQFSA-N 485.394 4.138 0 1 JIAF CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 653791399 RYOWOAPLNDUBDH-DEOSSOPVSA-N 457.659 4.397 0 1 JIAF Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(N)=O)cc4C3=O)ccc2N2CCCCC2)cc1 653803272 IQBHBIPSWYVBFD-UHFFFAOYSA-N 482.540 4.137 0 1 JIAF CC(C)(C[C@]1(c2ccc(F)c(F)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)C(=O)O 962630478 FCZLDKIYKACRII-FTJBHMTQSA-N 468.500 4.356 0 1 JIAF COc1cccc([C@]2([C@@H]3CCCC[C@H]3C(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1 962634168 HWKHEEHHZPCGEI-DYUZNETBSA-N 488.584 4.477 0 1 JIAF CO[C@@H]1C[C@H]([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)N(C(=O)OC(C)(C)C)C1 963189507 WVKZXANYNCWVFG-GLZXHMCRSA-N 478.895 4.023 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)c1ccccc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963732404 SLVFRZGMNBTMIA-RUZDIDTESA-N 468.509 4.377 0 1 JIAF COc1cc(OC)c(-c2cn3ccc(N4CCCN(c5cncnc5)CC4)cc3n2)cc1Cl 1857575847 QWVDYHGKYMOQDW-UHFFFAOYSA-N 464.957 4.179 0 1 JIAF CCC[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(C)c2c1 1857611968 LBPOJVRXWRBBDU-JOCHJYFZSA-N 479.527 4.027 0 1 JIAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Nc3ccccc3)cc2)[C@H]1NC(C)=O 1857745963 ZRVDQAWETVMTBF-JIMJEQGWSA-N 465.594 4.382 0 1 JIAF CCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1 1857749615 CMWVHISUPWZMIU-BKMJKUGQSA-N 477.605 4.333 0 1 JIAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@@H](C)[C@]1(C)O)OCO3 2356526753 KIOQRWNZGHZFHB-CZAHEQNYSA-N 498.528 4.322 0 1 JIAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)OC[C@@H]1[C@H](C)O[C@H](OC[C@@H]2[C@H](C)OC(=O)[C@H]2C)[C@@H]1C 2356747490 ZFWVWJMEIUIICD-VJNRFWJVSA-N 464.599 4.083 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@H](C)C=CC(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 2356791883 JCBGIBBZIPVYQF-KYNNTNJXSA-N 462.671 4.482 0 1 JIAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@H](NC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)n1 2356867872 WWZHGGWJBZVVED-LUGTWXOSSA-N 489.576 4.335 0 1 JIAF Cc1cc2cc(CN(Cc3nnnn3C3CCCCC3)C[C@H]3CCCO3)c(O)nc2cc1C 8716789 HKEAGBXOSPBYHH-JOCHJYFZSA-N 450.587 4.230 0 3 JIAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1OC 774945 CVNYPAIQKGXOQB-ZWKOTPCHSA-N 470.497 4.207 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cccc(OC)c2OC)c(OC)c1 4295886 WCUVNRMKLCUTGB-SHQCIBLASA-N 490.556 4.172 0 1 JIAF C[C@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1 13643806 FXHJZKJQENSKRQ-HXUWFJFHSA-N 493.007 4.364 0 1 JIAF CC(C)(C)NC(=O)c1c(CC[C@@H](O)CN2CCC[C@H]2C(=O)NC(C)(C)C)ccc2ccccc12 14944205 XBOGNLMHEACPHM-GGAORHGYSA-N 467.654 4.041 0 1 JIAF CC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1 14973388 OEGSVMKQKOMMCK-UHFFFAOYSA-N 451.633 4.394 0 1 JIAF in-vitro COc1ccc(CCN2CC(=O)N3[C@@H](c4ccc(C)cc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 16032409 MWAAKLWQNZISNC-UHSQPCAPSA-N 479.580 4.413 0 1 JIAF biogenic CN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCc3ccccc3C2)[C@H]1c1cn(C)c2ccccc12 20154174 NHPOPKUOHPQNHJ-FQLXRVMXSA-N 492.623 4.263 0 1 JIAF Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccnc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1 27650768 SOEPHIPDKNDCDJ-MHZLTWQESA-N 495.583 4.481 0 1 JIAF O=C(C1CC1)N(Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2)c1ccccc1 33140331 CYADMNQVISDEQF-UHFFFAOYSA-N 480.561 4.352 0 1 JIAF CCc1nc(OC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)c(F)c1 40874134 KJEQHRBTEUGGOC-LADGPHEKSA-N 464.585 4.378 0 1 JIAF O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1 43067062 JNMILDAGOLDPDF-UHFFFAOYSA-N 456.436 4.007 0 1 JIAF COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1 72172287 QVYDXRNGKJCBFU-UHFFFAOYSA-N 470.013 4.184 0 1 JIAF CC(C)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82082116 CRCPBWZIELSEOB-QGZVFWFLSA-N 467.469 4.373 0 1 JIAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 82181148 NOWFIZUACRGBIN-WMTXJRDZSA-N 470.610 4.149 0 1 JIAF CC(=O)c1cccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2C2CCCC2)c1 82191382 JIWXZYFPJIQXOF-QHCPKHFHSA-N 459.550 4.188 0 1 JIAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(OC)cc2OC)cs1 82194992 CCUZQVYSNDOJNR-LZJOCLMNSA-N 461.628 4.100 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95702030 LQRKOFBSTLXPSB-LZJCXSABSA-N 495.570 4.379 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1ccc(C)cc1)[C@@H](CO)N2 95878280 MLLQCJODYDMRGW-YMVVMYQSSA-N 464.587 4.209 0 1 JIAF COc1cc(OC)c(F)c(-c2ccc(C(=O)NC3=NC(CN4CCCC4)=CC3)c3nccnc23)c1F 96173411 SXVNXDKBWSSVMH-UHFFFAOYSA-N 493.514 4.104 0 1 JIAF COc1cc2c(cc1OC)[C@H](C(=O)c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)CC2 103195701 FVVJHOBYXJSNIN-XMMPIXPASA-N 451.544 4.183 0 1 JIAF COc1ccc(CNC(=O)CCCCCN2CCN(c3ncccc3-c3ccncc3)CC2)cc1 103271221 CWIFGIQTYBBWKF-UHFFFAOYSA-N 473.621 4.151 0 1 JIAF c1cnc2c(c1)CCC[C@@H]2N(CCCCNC1=NCCN1)Cc1nccc2c1[nH]c1ccccc12 145847987 FIEUOXIOTGLVCJ-VWLOTQADSA-N 467.621 4.320 0 1 JIAF C[C@@H](N1CCc2sc(-c3ccncc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169344463 FCKVOKJCQDUNSJ-VOIUYBSRSA-N 467.545 4.014 0 1 JIAF COc1ccc2ncc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cc2c1 169707970 VFXLJLLKUJUBSL-UHFFFAOYSA-N 466.501 4.447 0 1 JIAF Cc1ccc(N[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H]([C@H]3COC(C)(C)O3)O[P@]2(=O)c2ccccc2)cc1 204902476 IKVOFDAMYNPSSA-AEALTLHGSA-N 473.506 4.407 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C\c4ccnc5ccccc45)CC3)c2c1 206909006 ZRRUVGLPNKSCPO-GROAKUPISA-N 482.584 4.119 0 1 JIAF CN(C)C(=O)C1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1 215854751 OXLCEIIBHVACRX-UHFFFAOYSA-N 456.550 4.112 0 1 JIAF CC(C)[C@@]12C[C@H](OC(=O)CO)[C@@](C)(O1)[C@H]1CC[C@H](C)[C@@H]1[C@H]2OC(=O)/C(Cl)=C/c1ccccc1 238763309 CEKHKHUEAISXDF-KIOCSWNRSA-N 476.997 4.332 0 1 JIAF CCOC(=O)c1c(C(=O)OCC)c2c(C)cc(C)cn2c1C(=O)c1cc(OC)c(OC)c(OC)c1 299825039 VLPNOTJXSGGQAT-UHFFFAOYSA-N 483.517 4.166 0 1 JIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CC[C@H](N(C)C)C1 473135824 LKXZKHPGDLTVMW-ZDUSSCGKSA-N 459.909 4.309 0 1 JIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc6ncccc6c5[nH]4)nc3n2)cn1 587129920 HFZPNUYEUONDSQ-UHFFFAOYSA-N 459.464 4.155 0 1 JIAF CC(C)(C)OC(=O)NC1(c2nc3c(Br)cnc(Br)c3[nH]2)CCC(O)CC1 587237009 KKVWURZIIUPITQ-UHFFFAOYSA-N 490.196 4.138 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(I)cnc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239180 IWXLBIVUJONTNA-HKMRUAMVSA-N 498.365 4.118 0 1 JIAF C[C@]1(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572321 RVSRDYYFXAEQMB-NBGIEHNGSA-N 491.500 4.020 0 1 JIAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(CO)ccc21 587608566 LPXJZTYPGVEOOK-CUBQBAPOSA-N 450.446 4.334 0 1 JIAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(OC)cc21 587765636 CQMFZXLEXZNHQS-VERVWZFWSA-N 461.331 4.183 0 1 JIAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cc(OC(C)C)c(Cl)cc2Cl)c1OC 587943002 HHGOIYOUNRVBGP-UHFFFAOYSA-N 460.310 4.018 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2cccs2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645009 RWELXUPOZFHWQZ-AJTFRIOCSA-N 460.599 4.261 0 1 JIAF Cc1cc2c(cc1O)[C@@](CC1C(=O)CC(C)CC1=O)(c1ccc(Cl)cc1Cl)N[C@H](C(=O)O)C2 963511489 TYVZDMXCYMWVIE-CNLRKYDLSA-N 490.383 4.424 0 1 JIAF O=C1CCCc2cc([C@@]3(C(=O)O)NCCc4c3[nH]c3ccc(OCc5ccccc5)cc43)ccc2N1 963831855 KCTJZBFOJRGGPQ-GDLZYMKVSA-N 481.552 4.496 0 1 JIAF COC(=O)c1c[n+](Cc2cccc(Cl)c2)ccc1CCC(=O)c1ccc(OC)c(OC)c1 1857538579 XQGGLAABIKOXNO-UHFFFAOYSA-N 454.930 4.295 0 1 JIAF C[C@@H]1CN(c2c(Cl)cnc3cc(F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857590695 XTHUZOCJRDLCTQ-OCCSQVGLSA-N 496.896 4.142 0 1 JIAF CCOC(=O)c1cc2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2[nH]1 1857639239 KRDHSHAQIGHGMA-UHFFFAOYSA-N 469.494 4.355 0 1 JIAF CC[C@@H]1C[C@H](CO)[C@H](c2cc[nH]c2)[C@@H]([C@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356351498 YRLAKJSNEQYUGR-VIJJTQGQSA-N 471.594 4.381 0 1 JIAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4C=C(CO)[C@]23O)c(C)c1Cl 2356508049 PRLQMIJZFAUORD-XYBAZBIISA-N 450.959 4.014 0 1 JIAF COc1ccc(NC(=O)N2CC[C@](C)(O)[C@H](NC(=O)c3ccccc3)[C@H]2c2cccs2)cc1 2356583824 IVXGIIXCBODVEA-RQTOMXEWSA-N 465.575 4.285 0 1 JIAF CC(=O)O[C@@H]1C[C@H](C(C)C)[C@H]2[C@@H]([C@@H]3CC(C)=CCC[C@](C)(OC(C)=O)[C@@H]2O3)[C@]1(C)OC(C)=O 2356796050 MTJWETZSQLPIOA-LQVGPEEDSA-N 464.599 4.368 0 1 JIAF COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1 36388454 XTWWWZOPTGVQMH-YADARESESA-N 464.537 4.233 0 3 JIAF O=C(O[P@](=O)(O)C(Cl)(Cl)[P@@](=O)(O)OC(=O)c1ccccc1)c1ccccc1 3941181 AXWCCGAIMCRUMB-UHFFFAOYSA-N 453.107 4.160 0 1 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)cc(OC)c1 4075448 NCFAQYPYUNKQAP-ILBGXUMGSA-N 479.602 4.282 0 1 JIAF CC(C)N(Cc1ccccc1)C(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 9610588 XPIMMZXDWLLRGV-AREMUKBSSA-N 491.613 4.028 0 1 JIAF O[C@H](COc1cccc2ncccc12)CN1CCN(CC(c2ccccc2)c2ccccc2)CC1 22934468 ZKGIFGXNCCPBBF-SANMLTNESA-N 467.613 4.424 0 1 JIAF CN(C)c1ccc(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 27991944 BXMOASUHWDVRIC-MUUNZHRXSA-N 475.036 4.376 0 1 JIAF CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(=N)N)cc(C(C)=O)c1 36093274 FVWTYUWMRRCCPG-CPJSRVTESA-N 495.599 4.349 0 1 JIAF O=C(CCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(OCCCN2CCOCC2)c1 40391837 RAIUCPDGFAULIL-UHFFFAOYSA-N 454.611 4.292 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4ccc5cc(C)[nH]c5c4)CC3)c2c1 45167743 DTHXYJAXYQVMEO-GNMASIKHSA-N 484.600 4.361 0 1 JIAF COc1cc(-c2nc(CNCCCN(C)C)cc3c4ccccc4n(C)c23)cc(OC)c1OC 64453695 MTCGNVVHSGWMHR-UHFFFAOYSA-N 462.594 4.461 0 1 JIAF COc1cc(C=O)ccc1OCc1cn([C@H]2C(=O)N(C3CCCCC3)[C@H]2/C=C/c2ccccc2)nn1 82156060 HWPKNGUIGZRLQZ-USBRVAJBSA-N 486.572 4.476 0 1 JIAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82192960 IENIPBRCZGILKN-BJKOFHAPSA-N 482.621 4.129 0 1 JIAF C[C@H]1C[C@@H]2[C@@H](C(=O)O)C[C@]34C[C@]35CC[C@@H]3C(C)(C)[C@H](O)[C@@H](O)C[C@]3(C)[C@H]5CC=C4[C@H]2C[C@@]1(C)O 95485900 DHZLIPNQYOKGEE-JAZBPSGVSA-N 472.666 4.395 0 1 JIAF biogenic,in-vitro Cc1cn([C@@H]2CCCN(Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O 95576356 OVDFDRSJZJQKLN-LJQANCHMSA-N 459.468 4.493 0 1 JIAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95877351 FOXVSVDWQWNGCE-WSUBETFTSA-N 468.550 4.040 0 1 JIAF O=C1N(Cc2nccn2Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173124 CKAGIKJBFWRZRK-UHFFFAOYSA-N 466.589 4.284 0 1 JIAF COc1c(COc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C 96929963 NVJFTLBKCZCWHB-UHFFFAOYSA-N 456.564 4.299 0 1 JIAF O=C(C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCS(=O)(=O)C1 100638912 DTVMDCWDFNIGMZ-VWPQPMDRSA-N 475.651 4.185 0 1 JIAF CC(C)N1CCN(c2nc(Nc3ccccc3)nc(Oc3cc(=O)oc4ccccc34)n2)CC1 103175916 VPXXCNWFMKOLHG-UHFFFAOYSA-N 458.522 4.044 0 1 JIAF C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)C(=O)O 137742811 CNWPIIOQKZNXBB-QTGTYXBZSA-N 450.660 4.475 0 1 JIAF COC(=O)[C@@H]1C(=O)[C@@H]2C(=NC(C)=C(C(=O)OCc3ccc(OC)cc3)[C@@H]2c2ccc(C)o2)C[C@@H]1C 138940297 RPWPMWOVCIVNCE-XILTVECFSA-N 479.529 4.167 0 1 JIAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)CN(C)[C@]12C(=O)Nc1ccccc12 169297585 JCRKWESNMGTARN-AOLGGSBGSA-N 454.526 4.006 0 1 JIAF CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1 255266166 SPCSEMLFKVZFJN-PRMAVNIFSA-N 490.725 4.055 0 1 JIAF COCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C(F)(F)F)CCCCC2)cc1F 261172257 TYBQXINQUNYURZ-UHFFFAOYSA-N 481.508 4.301 0 1 JIAF COc1cccc(N2CCN(C(=O)CN(C)c3ccc(Cl)c(Cl)c3)[C@H](CN3CCCC3)C2)c1 261175342 USMPCAJBDFMAHQ-OAQYLSRUSA-N 491.463 4.251 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)C1 299877937 ICUPWYLWDKROSQ-CMTIAEDTSA-N 453.542 4.182 0 1 JIAF CSc1cccc(N=c2[nH]c([C@@H]3C=N[C@H](CS(=O)(=O)c4ccccn4)S3)cs2)c1 473087016 JMZDXRGODKHIFL-IRXDYDNUSA-N 462.647 4.084 0 1 JIAF COC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1OC 586955201 VKTLCDNZXUCYME-UHFFFAOYSA-N 479.558 4.080 0 1 JIAF N[C@@H](Cc1cccc(Br)c1)c1nc2c(Br)cnc(Br)c2[nH]1 586983551 CVEJBQCBINRRLC-JTQLQIEISA-N 474.982 4.488 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc2c1 587002470 GJUPEYBJYQLVLE-UHFFFAOYSA-N 450.090 4.418 0 1 JIAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350573 ZYUSPNFIYCXRTM-OFVILXPXSA-N 487.524 4.259 0 1 JIAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)ccc1O 587535783 NTKMQJQQAGREOP-LBNVMWSVSA-N 488.492 4.254 0 1 JIAF CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cccc(C3=NC(C)(C)CO3)c2)c1OCC 587936833 XZFKURLGQXDKTD-UHFFFAOYSA-N 486.565 4.112 0 1 JIAF COc1ccc([C@@]2(c3cccc(N)c3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962708774 KURNMNLZZSAUSX-GGAORHGYSA-N 460.427 4.326 0 1 JIAF Cc1cc(C)cc([C@]2(c3ccc(CN4CCN(C)CC4)cc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963038629 ZLSYRSGXCRKINS-UKJJDJLKSA-N 494.683 4.396 0 1 JIAF COC(=O)Cn1c(C)c([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21 963180528 LVOHLVBIIJFMBV-YCRPNKLZSA-N 480.870 4.483 0 1 JIAF CCSc1ccc2c(c1)NC(=O)[C@@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189864 XIHCZYWVRKLWFG-VQIMIIECSA-N 456.873 4.265 0 1 JIAF COc1ccc(Br)nc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191201 ZCKWXPKUZYFFNT-BXUZGUMPSA-N 465.653 4.213 0 1 JIAF CCOC(=O)[C@@]1(F)CCCC[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963450389 TZQPAKCECNQUNH-NJTBCWBZSA-N 478.520 4.360 0 1 JIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC[C@@H](O)C2)c(-c2cccnc2)c1 1772597384 HLINSTHZOOXDEN-GOSISDBHSA-N 458.440 4.256 0 1 JIAF CSc1ccc([C@](O)(CN[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C(F)(F)F)cc1 1772634188 UXHYCSPSXIPCCF-VKIFBMEASA-N 490.555 4.393 0 1 JIAF O=C(N=c1[nH]n(Cc2nnc(-c3ccccc3)o2)c2nc(C(F)(F)F)ccc12)c1ccccc1 1857619423 DTJAGNPCWIKNLO-UHFFFAOYSA-N 464.407 4.223 0 1 JIAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Nc5ccccc5)C4)cc(C)nn23)cc1OC 1911572107 MLMWDEUDKBAQOF-OAQYLSRUSA-N 486.576 4.431 0 1 JIAF CN(C)c1ccc(C(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCC(Cc3ccccc3)CC2)cc1 2356286439 VJOYVVTUMWWXMU-QQJNOOCOSA-N 474.693 4.148 0 1 JIAF CN(C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1)c1ccccc1 2356690965 RVCYOAZGVIBKIT-BPYKYCOYSA-N 460.651 4.006 0 1 JIAF CCCCC[C@H](C=C[C@H]1[C@H](C=CCCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O 2356807849 YFKVHMFAMUUTDI-LYCSZFELSA-N 452.588 4.273 0 1 JIAF COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61907557 LVERAUZZIOYUAX-AREMUKBSSA-N 484.618 4.161 0 3 JIAF COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)c1 760623 JSJCUUWABHDIAH-UPVQGACJSA-N 480.605 4.250 0 1 JIAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccncc4)nn(C)c3N(C)C(=O)C2)cc1 13743182 FXLRBNUCNQXDCC-UHFFFAOYSA-N 462.517 4.012 0 1 JIAF O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 13813143 LEZJEUHTDDKUOY-JSTZFSCLSA-N 489.015 4.311 0 1 JIAF COc1ccc(-n2ncc(C(=O)N3CCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 20575989 ZHZADIJNSCXAIK-UHFFFAOYSA-N 454.571 4.231 0 1 JIAF Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2ccc(OCc3ccccc3)nc21 26830849 WTFQZRMVXHJCSA-FQEVSTJZSA-N 474.542 4.020 0 1 JIAF COc1ccc2c(CCN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)csc2c1 28100136 DAGCZAKQBYAEOU-UHFFFAOYSA-N 482.646 4.419 0 1 JIAF NC(=O)N1C(=O)/C(=C(\OC(=O)c2cccc(C(=O)O)c2)c2cccs2)c2cc(F)c(Cl)cc21 29476668 DFUUOVFWQVGFIV-ZCXUNETKSA-N 486.864 4.389 0 1 JIAF Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCCCC3)c(F)c2)n1 45364264 JMQKQWJOUXTMOM-UHFFFAOYSA-N 477.903 4.104 0 1 JIAF OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc3ccccc23)ccc1O 49053892 KYIUFFBJQKFBKO-NDEPHWFRSA-N 467.606 4.455 0 1 JIAF COC(=O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc3)CC2)n1 66262424 OMXOKFHDANWMNV-OAQYLSRUSA-N 485.943 4.120 0 1 JIAF O=S(=O)(/C=C/c1cccc(Cl)c1)Nc1cccc(OCc2cn(Cc3cccnc3)nn2)c1 72180435 BEIRVDVPLZQNIJ-PKNBQFBNSA-N 481.965 4.366 0 1 JIAF CCN(CC)c1nc(NCCc2cc(OC)ccc2OC)nc(Oc2ccc(OC)cc2)n1 82066134 GZIVCWDZYKTXCX-UHFFFAOYSA-N 453.543 4.191 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95818604 DFZVWJFSRBZTHO-UNVFRBQDSA-N 477.580 4.240 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873342 QSRWBSLURHNEHA-NSVAZKTRSA-N 476.642 4.275 0 1 JIAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95875059 VWCOJRBUHKJSJY-JCYYIGJDSA-N 494.632 4.247 0 1 JIAF COc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@H]32)cc1 95878302 HNOQQFKVSAASTK-AMDXRBSFSA-N 468.550 4.040 0 1 JIAF Cn1nnnc1CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 96248113 BYXVSYHZQWOKSI-QGZVFWFLSA-N 459.394 4.295 0 1 JIAF O=C(Nc1cccc(-c2cn3c(CN4CCNCC4)csc3n2)c1)c1ccnc2ccccc12 96921383 FZABARUSEQCLTK-UHFFFAOYSA-N 468.586 4.269 0 1 JIAF O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@H](O2)[C@H]1CNC(=O)CNC(=O)CCCCC1CCCCC1 100664980 DZRVXKRLDRZCHP-KTMCRRIVSA-N 476.658 4.354 0 1 JIAF O=C(COc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1 101448271 YYGBWXQXZHZCCD-IRJFHVNHSA-N 472.511 4.487 0 1 JIAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3cccs3)nc(Br)c3cccnc23)CC1 103072435 NBKCZNFIBFDFBC-BETUJISGSA-N 460.401 4.066 0 1 JIAF Cc1c(C(N)=O)sc2nc(C)n(/N=c3\scc(-c4ccccc4)n3Cc3ccccc3)c(=O)c12 103155773 KZVARHNNGCOEGO-FVDSYPCUSA-N 487.610 4.116 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104632795 CKHJJTBCXOHINQ-GDVRDUQRSA-N 468.638 4.334 0 1 JIAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNC(=O)C(C)C)c2c1C 118829108 NZZCCWNDKUDYGP-LBPRGKRZSA-N 460.531 4.209 0 1 JIAF CC[C@](c1ccc(C(F)(F)F)cc1)([C@H](O)C(F)F)n1ncc2c(NS(C)(=O)=O)cccc21 142041805 FXBAUZLTWRVSNU-MJGOQNOKSA-N 477.455 4.206 0 1 JIAF C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)c1 169348583 OVJCETFZPSMXEN-BJMVGYQFSA-N 456.340 4.022 0 1 JIAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@H](CC(=O)O)c1ccc(C)cc1 225187053 KUTYOCQJRZNZPC-HSZRJFAPSA-N 466.578 4.259 0 1 JIAF CC(C)CN(Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1ccccc1 299806861 ZGEMMPSEWKJKSQ-YDWVBLCLSA-N 469.585 4.047 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299881555 OENVZUYCCMFAAL-RFLWCCGPSA-N 468.594 4.438 0 1 JIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 299883976 SHMZPWRNOUNQGF-CCMJGWDWSA-N 482.781 4.400 0 1 JIAF COc1ccc2c(C)c(CCc3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c(=O)oc2c1C 586917950 GJVUPEHIJGXWGN-UHFFFAOYSA-N 480.464 4.373 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccnc(Br)c3[nH]2)C[C@H]2CCCC[C@@H]21 586957470 BBWSFRYPJMJVHA-COXVUDFISA-N 461.385 4.415 0 1 JIAF Oc1nc(NCc2ccccc2)c2nc(/C=C\c3cc4c(cc3Br)OCO4)nc-2[nH]1 586998863 QQLOUBWQGFJFPA-SREVYHEPSA-N 466.295 4.284 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587138973 YIRMQUIRKMYIHP-UHFFFAOYSA-N 457.458 4.124 0 1 JIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2c1 587162112 CQSXEUQEZFFXPC-UHFFFAOYSA-N 453.495 4.327 0 1 JIAF COc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587172544 HYGFKJFVVQFJHX-OAHLLOKOSA-N 461.541 4.345 0 1 JIAF CCCCOc1cc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2cc1Br 587201935 DGQOTMDWTYKCQW-SFHVURJKSA-N 490.354 4.426 0 1 JIAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(C(=O)NCCNC(=O)OC(C)(C)C)c1)CC2=O 587471586 UFQSYQYFOMUXOC-JOCHJYFZSA-N 468.550 4.306 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2OC(=O)[C@H]1CN1C(=O)c2ccccc2C1=O 587474037 CGJKLYCWGGTJJX-ONOMSOESSA-N 497.503 4.037 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(Br)cc(F)cc12 587730461 ITGSRRQHTNKVSZ-BWKAKNAASA-N 458.100 4.220 0 1 JIAF COc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587789545 DSXNPZYAUIROSJ-VERVWZFWSA-N 459.315 4.449 0 1 JIAF O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ccc(N3CCOCC3)nn2)cc1 653773140 GXCDNCGBGDFQJT-UHFFFAOYSA-N 482.540 4.238 0 1 JIAF COc1cc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc(OC)c1O[C@H](C)C(=O)O 962623144 CLXGNSOTFRIEJP-AUZMWRNASA-N 488.584 4.392 0 1 JIAF CCOC(=O)C[C@H](C)C[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962963008 IDQPDJPEYSLLKQ-PUMRXTBWSA-N 451.897 4.440 0 1 JIAF CCOC(=O)c1[nH]c2ccc(F)cc2c1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977931 PRVYVIXETJLBRQ-KSSFIOAISA-N 452.816 4.104 0 1 JIAF O=C(c1ccc(CN(CCCn2ccnc2)Cc2ccccn2)cc1)N1CCc2ccc(O)cc2C1 1772624328 LZYGJAWVDQVJJD-UHFFFAOYSA-N 481.600 4.275 0 1 JIAF COc1ccc(Cn2nccc2Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)cc1 1857597615 LEJPFIKPTHXFDZ-UHFFFAOYSA-N 456.502 4.251 0 1 JIAF COc1cc(NC(=O)NC2CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1 1857620320 CCKBPDKKABLTSQ-UHFFFAOYSA-N 481.944 4.290 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3[C@@]3(O)COC(=O)C3)[C@]12C 2356335563 ALSMKEFZXIPNCK-KCHTZAPISA-N 474.638 4.172 0 1 JIAF COC1=C(C(C)C)[C@@H]2CC=C(C)[C@@H]3O[C@](C)(OC)[C@@H]4C(=O)OC(=C(C)CC[C@@]2(C)OC1=O)[C@@H]34 2356395483 QENNRKFMCLCAJM-YYLLAUDVSA-N 460.567 4.429 0 1 JIAF COc1cc(O)c2c3c1-c1oc4c(C=C(O)C(C)(C)O)c(O)cc(O)c4c(=O)c1C[C@@H]3C(C)(C)O2 2356628414 SANABEXHOAVUFX-LBPRGKRZSA-N 482.485 4.066 0 1 JIAF CC[C@@H]1Cc2cc(O)ccc2-c2c(OCCO)cc3c(c21)C[C@@H](O)[C@@H](c1ccc(O)c(OC)c1)O3 2356731141 DHCLIIHAOZIODH-CVKDPSGVSA-N 478.541 4.231 0 1 JIAF Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)N2CCN(c3ccccn3)CC2)CC1 6577196 BOAVAHFEIGAIHE-UHFFFAOYSA-N 480.012 4.259 0 3 JIAF C[C@@H]1C[C@@H](C)CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C1 4048733 XGUDYUQTYXQFAO-RTBURBONSA-N 463.582 4.050 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4310335 ZXJOAKDYKPYNAB-PWWKTKHKSA-N 480.948 4.299 0 1 JIAF COc1ccc(Cl)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1c(C)n[nH]c1C 8596765 CUVRUAUVMCHFFO-UHFFFAOYSA-N 476.986 4.139 0 1 JIAF CCN(CC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964439 TXKLMMKEDBOWEE-UHFFFAOYSA-N 459.612 4.208 0 1 JIAF O=C(N[C@H]1Cc2ccccc2[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28826166 OGJPWEIXFUNYHQ-GBXCKJPGSA-N 489.984 4.378 0 1 JIAF CN(C)CCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 28901077 NKAFAOZJYRUFSQ-UHFFFAOYSA-N 473.556 4.478 0 1 JIAF O=C(C1CC1)N(Cc1ccc2c(c1)CN(S(=O)(=O)c1cc(F)cc(F)c1)CCO2)c1ccccc1 33140339 MXTBPAFIPPYIAB-UHFFFAOYSA-N 498.551 4.491 0 1 JIAF C[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(=O)N1CCOCC1)CC1CCCCC1 40950822 LMIDTIHLIAUTKA-QUCCMNQESA-N 499.574 4.337 0 1 JIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4ccc(F)cc4Cl)CC3)c2c1 45167008 IJVTZYRHUACIHK-DEOSSOPVSA-N 473.976 4.202 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1cccc(-c2cccc(CNCc3ccc(F)cc3)c2)c1 45302367 IXQZMCBZKYMBHC-UHFFFAOYSA-N 467.610 4.157 0 1 JIAF COc1ccc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)n(S(=O)(=O)c3ccccc3)c2c1 72108482 JREYZQRSHQZNHN-UHFFFAOYSA-N 481.526 4.144 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)OCCc1ccccn1)c1csc(-c2ccccc2)n1 82069174 FYMWMOKDSRDVSQ-QFIPXVFZSA-N 457.555 4.332 0 1 JIAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 82218347 PDYHZRITJPIMBG-NQHRYMMQSA-N 487.625 4.407 0 1 JIAF COc1ccccc1-c1cc2nc(-c3ccco3)cc(N3CCN(C(=O)c4ccoc4)CC3)n2n1 95570397 ZEYRTGCFYAFLOM-UHFFFAOYSA-N 469.501 4.220 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(C3=CCCCC3)cc2C1=O 95709442 YQGAKIQJRGADCP-WYEJZRMESA-N 495.595 4.170 0 1 JIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Cc4ccccn4)C[C@@H]23)cc1 95874454 RSGKDCFUGCWFFC-YIKNKFAXSA-N 455.602 4.051 0 1 JIAF O=C(O)[C@]1(OCc2ccccc2-c2cccc3c2Sc2ccccc2S3)C[C@@H](O)[C@@H](O)[C@H](O)C1 101042408 GFIATRSKWZJKDG-CQRKEVOWSA-N 496.606 4.186 0 1 JIAF CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cnn(C)c2C)C2=C(O)CCCC2=N1 104690129 QQSOWIDTJLZYRV-LJQANCHMSA-N 456.344 4.333 0 1 JIAF CCCCN(c1sc2ccccc2c1Cl)S(=O)(=O)c1ccc(C2=NO[S@@](=O)N2)cc1 115235961 AYEIBBDQDZOMRD-LJAQVGFWSA-N 484.024 4.410 0 1 JIAF C[C@H](CO)NC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117685053 SISAEGSKELJSQO-GOSISDBHSA-N 486.624 4.172 0 1 JIAF C[C@H]1CCN(C(=O)Nc2cn(C(N)=O)c3ccccc23)[C@@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 148301382 AZENLESTKVSIOE-DJJJIMSYSA-N 489.454 4.348 0 1 JIAF O=C(CCCN1CCCC1)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168538003 JLEUVZJLNRZHCQ-JFYQVNSESA-N 486.454 4.208 0 1 JIAF CNC(=O)c1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204147581 CLPZHWNOBVVCEB-UHFFFAOYSA-N 499.619 4.023 0 1 JIAF CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=C[C@H](O)[C@@H]12 205163239 RUJGRTKZCHYKHB-QEMLBQPESA-N 478.564 4.288 0 1 JIAF NCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1 261143962 NOHCJVRIILTOOG-HZCBDIJESA-N 460.578 4.188 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 299877280 GZLNHHRFLHMNJK-YIKLIZLZSA-N 486.653 4.291 0 1 JIAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cccn2)cc1 473179066 COPOQFFEIJXCCX-UHFFFAOYSA-N 468.542 4.058 0 1 JIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586938722 XURXQURHIQHMOE-KRWDZBQOSA-N 473.599 4.277 0 1 JIAF Nc1ccc(-c2ccc3nc(-c4cc(S(=O)(=O)NC5CC5)ccc4Br)[nH]c3c2)cc1N 586951779 ZFZHVXLLJKOFSO-UHFFFAOYSA-N 498.406 4.265 0 1 JIAF O=C(N[C@H](Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)O)OCc1ccccc1 587204235 WQOTZQOEYANMEA-CQSZACIVSA-N 486.244 4.266 0 1 JIAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc3cccc1c23 587208874 DRGRDUASETUVMW-UHFFFAOYSA-N 456.523 4.134 0 1 JIAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530033 CJGZQXMOWKRZQD-XXBNENTESA-N 483.634 4.127 0 1 JIAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(=O)O 587697965 XMOZGTWRCHOANU-YYSFKGJASA-N 458.711 4.337 0 1 JIAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cccc(Cl)c2Oc2ccccc2OC)c1OC 587939558 CTBSXMMLONCJMS-UHFFFAOYSA-N 489.908 4.378 0 1 JIAF COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)nn1-c1ccc(F)cc1 653903343 OEMAGBIOQZCAQJ-NRFANRHFSA-N 489.503 4.121 0 1 JIAF NC(=O)c1cc([C@@]2(c3ccc(Cl)cc3Cl)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c[nH]1 962760509 FSTZJZUWYBTFEX-LAUBAEHRSA-N 482.289 4.358 0 1 JIAF C[C@@]1(C2CCN(CC(F)(F)F)CC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922019 PYLJRXBRDJQGSZ-GMAHTHKFSA-N 464.484 4.273 0 1 JIAF C[C@]1(c2cccc3c2OC(F)(F)C(F)(F)O3)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962981697 VQPAKLHKXDCTLI-PIGZYNQJSA-N 467.749 4.437 0 1 JIAF O=C(O)c1cccc2c1CCN[C@]2(c1cccc(CN2CCC2)c1)c1cc(F)c(F)c(F)c1 963127503 YCNROKVRXPSGAN-AREMUKBSSA-N 452.476 4.445 0 1 JIAF COc1cc2c(cc1OC)[C@@](c1ccn(C)c1)(C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963138001 JAPNHUTUSKWIHB-QHCPKHFHSA-N 459.468 4.129 0 1 JIAF CC(=O)Oc1cccc([C@]2(c3cc(F)ccc3F)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963228026 HUDVOWYYHVEZSG-AHKZPQOWSA-N 474.463 4.329 0 1 JIAF CC(C)n1cc(C(=O)c2cc(NC(=O)Cn3cc(C(F)(F)F)cn3)ccn2)c2cnccc21 1772613735 OKKUWJPGDPADAC-UHFFFAOYSA-N 456.428 4.097 0 1 JIAF COc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)nn2)cc1 1772652631 CTQJTDSTPYIMFY-UHFFFAOYSA-N 494.555 4.126 0 1 JIAF N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3 1857633771 WLROHSMKNHATFN-GEYLLLECSA-N 471.645 4.155 0 1 JIAF COc1ccc(OC)c(-c2ccc(CN3CCOCC3)c(NS(=O)(=O)c3ccccc3)c2)c1 1911571426 QOFFLORVCGKFET-UHFFFAOYSA-N 468.575 4.004 0 1 JIAF CCCCCC(=O)N[C@H](C(=O)NCc1ccc(=N)[nH]c1)c1ccc(OCc2ccccc2)cc1 1911576164 USFGOUTXDTXIJC-SANMLTNESA-N 460.578 4.127 0 1 JIAF COc1ccc(-n2nc(C)c3c2C=C2Oc4c(c(O)c(C)c5occc(=O)c45)[C@]2(C)C3=O)cc1 2356746914 ZFDMXRVJYFZWOA-AREMUKBSSA-N 456.454 4.197 0 1 JIAF CCc1nc2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)Cc1ccc(Cl)cc1 61908619 XXJGLWBVQICIKM-UHFFFAOYSA-N 450.974 4.203 0 3 JIAF O=S1(=O)c2c(F)cccc2O[C@@H](COCc2ccccc2)CN1CCc1ccc(F)cc1 61931186 PYQHGDSPKKKZAW-OAQYLSRUSA-N 459.514 4.176 0 3 JIAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)c(OC)c1OC 773490 XSPPEYYAMWIXAS-KDOFPFPSSA-N 472.513 4.310 0 1 JIAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4080875 DJKFPTVNMSQCOL-XZYOPWHXSA-N 459.949 4.057 0 1 JIAF O=c1c2c([nH]c3ccccc13)[C@H](c1ccc3c(c1)CCO3)N(c1ncc(Br)cn1)C2 13612980 HZZQRGYYLYWJER-NRFANRHFSA-N 461.319 4.125 0 1 JIAF Cc1ccc([C@@H](c2ccccc2)N2CCN(C(=O)[C@H]3CC(=O)N(C4CCCCC4)C3)CC2)cc1 14959422 HHLSFUCGVNZAES-LBNVMWSVSA-N 459.634 4.410 0 1 JIAF C[C@H](N)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1 28898372 BNYQCLBSRNFGPY-ZDUSSCGKSA-N 453.944 4.164 0 1 JIAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\[C@@H]1CCC[n+]2c1sc1ccccc12 29214733 VWYGDGWNCMOOCP-WMEXJLOHSA-N 478.688 4.098 0 1 JIAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1 40392312 GGEZPMGQYPDHAV-IAKOSIDASA-N 463.640 4.486 0 1 JIAF Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc4c(o3)CCCC4)n2)n1 45245204 BPJLIMPTBHRRCY-UHFFFAOYSA-N 451.596 4.393 0 1 JIAF Cc1c([C@H]2c3ccccc3S(=O)(=O)N2CCOc2ccccc2)c2ccccc2n1CC(=O)O 49035966 QTVUYZKFXBWUIE-AREMUKBSSA-N 476.554 4.207 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341 58482271 URWDYRQKPWUVAP-UHSDMLCYSA-N 489.656 4.117 0 1 JIAF CN(C)C12C[C@H](OC(=O)CN3CCC(O)CC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 59298412 PZDNXCCXVDVOLA-CCPQUMGHSA-N 462.634 4.037 0 1 JIAF COc1cc(-c2nnc3n2CCCN3C(=O)[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1 66112255 WWWLJBQIXHMFLT-QGZVFWFLSA-N 460.513 4.127 0 1 JIAF COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 82180429 JVFHAGXHYZRLCT-RUZDIDTESA-N 485.669 4.314 0 1 JIAF COc1cc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82185448 SEYSBRXNKCEJLK-FQEVSTJZSA-N 476.556 4.443 0 1 JIAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(OC)cc2)cc1 84709803 DVUPJCJDXSMJBT-VWLOTQADSA-N 482.544 4.044 0 1 JIAF Cc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)c(C)c1 84714629 IUHQSGIVHXHCPK-NRFANRHFSA-N 450.495 4.441 0 1 JIAF CC(=O)CC[C@H]1C(C)(C)CCC[C@@]1(C)C(=O)CC[C@@H](C)CC(=O)OC[C@H](O)COC(C)=O 85648256 FMYLWPZRDWVZRS-CCIIEHSASA-N 454.604 4.031 0 1 JIAF Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC1C2CC3CC(C2)CC1C3 95576092 PBJKZVBUXYWKPE-RPIGTEBOSA-N 451.032 4.133 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2 95688325 KZQLWMFDTATSFP-UNVFRBQDSA-N 497.636 4.050 0 1 JIAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccccc3F)cc2)c1 100106861 JBPCSIFHOXHFTM-LNWKWYTESA-N 458.537 4.166 0 1 JIAF COC(=O)[C@@H]1[C@@H](O[C@@H](c2ccccc2)c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C 100761089 YNLQRXLPKBOEEW-AANPDWTMSA-N 491.369 4.422 0 1 JIAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccccc1O 101396469 QBOVHOIAMXJUSJ-GEIIOTBESA-N 496.607 4.288 0 1 JIAF CNc1ccc(-c2nc(=O)n(CC[C@H]3CCCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131426 MVKIBLGTARYSKO-LJQANCHMSA-N 485.548 4.001 0 1 JIAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169695132 VZBSVCKVBQOUML-SFTDATJTSA-N 455.576 4.322 0 1 JIAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3cccc(Cl)c3)n2)CN1 169707408 AKWKPTWLRXVKKC-ZDUSSCGKSA-N 464.831 4.166 0 1 JIAF COc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-c1cccs1 205645922 PNGWMHMVJINNEB-LJQANCHMSA-N 460.559 4.088 0 1 JIAF O=C(NS(=O)(=O)[C@@H]1CCOC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216241193 PTDMYWKUFSCBLO-PSNSNTLYSA-N 477.598 4.147 0 1 JIAF COC[C@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccc(C(F)(F)F)cn1 261147821 OGMZPHNCVWZYQV-SFHVURJKSA-N 471.443 4.251 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 299879724 LDJUPLMTOGWGNW-YEHREXKJSA-N 482.621 4.402 0 1 JIAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cccc(OCc4ccccc4)c3[nH]2)c1 587231224 MUSPPBUNCMKSPO-UHFFFAOYSA-N 472.545 4.089 0 1 JIAF COC(=O)c1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1OC 587231241 OGFALRSVWYIGFX-UHFFFAOYSA-N 460.490 4.247 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](C(=O)O)(c2ccc(Br)cc2O)[C@@H]1c1ccc(F)cc1 587319767 CXJSIZAAVMNSHE-KNQAVFIVSA-N 473.250 4.338 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(N)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339891 GLWOTUJKSHYPMF-SHQCIBLASA-N 471.488 4.074 0 1 JIAF COc1cc(O)c([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1S(=O)(=O)O 587534168 XJTBWVLUTPIBNW-AREMUKBSSA-N 480.538 4.435 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3nnc(-c4ccccc4)o3)c(=O)c3ccccc23)c(O)c1 587665615 SSFVQAFWHZFUNX-UHFFFAOYSA-N 481.512 4.354 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)ccc2OCC(=O)O)N1 587675627 AMZFZXFILNAVQX-LZVRBXCZSA-N 473.136 4.438 0 1 JIAF COc1ccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587739539 AMQSMEILKDBOSR-XUSGNXJCSA-N 451.336 4.384 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]2OC2CN(C(=O)OC(C)(C)C)C2)N1 587759307 FRXGVBAQGHUOLJ-NWXLUKJOSA-N 455.368 4.116 0 1 JIAF O=C(Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)OCc1ccccc1 587782530 OPXJIBTZRMEDSM-UHFFFAOYSA-N 455.923 4.303 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)c(S(N)(=O)=O)c2)(C2CC2)N1 587840108 JMOJHVWUQBDMBM-APBUJDDRSA-N 473.795 4.077 0 1 JIAF COc1cccc(O)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1 653899317 VNCIFQOTMOJYNR-QHCPKHFHSA-N 467.497 4.156 0 1 JIAF C[C@H](Oc1cccc(C(F)(F)F)c1)[C@@]1(/C=C\N(C)C)N[C@H](C(=O)O)Cc2cccc(F)c21 962916465 DWZQBBMBGWGPDM-PBEFAAPUSA-N 452.448 4.182 0 1 JIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(C=C(c3cccc(O)c3)Oc3ccc(O)cc32)N1 962973481 WLWFSUSCAADANM-KOSHJBKYSA-N 471.843 4.305 0 1 JIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cccn1[C@@H](Cc1ccccc1)C(=O)O 963148017 OXIZIHMDWXSYDE-UFYCRDLUSA-N 497.573 4.149 0 1 JIAF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2cc(OC)c(OC)c(OC)c2)C(=O)OC)cc1 1772570252 IZPZANBLWCBDJF-BXKMTCNYSA-N 473.566 4.100 0 1 JIAF CC(=O)N1CCc2nc(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1 1772585774 TZLIJUSGPVQVEO-JOCHJYFZSA-N 461.532 4.407 0 1 JIAF C(=C/c1ccccc1)\CN1CCN(CCn2nnnc2C(c2ccccc2)c2ccccc2)CC1 1772607874 OYJHLBDEBCETOE-JLHYYAGUSA-N 464.617 4.184 0 1 JIAF O=C(N1CCCC[C@@H]1COc1ccccc1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1 1772630964 VOCRRNGEIPIBAF-XMMPIXPASA-N 468.557 4.464 0 1 JIAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccs1 1772654334 UCRMCTXHTPNGTQ-WGSAOQKQSA-N 490.720 4.407 0 1 JIAF COc1cccc(CCNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1 1857592248 FAAJBIQQSAYADA-UHFFFAOYSA-N 473.554 4.044 0 1 JIAF Nc1nn2cc(N3CCC[C@@H]3c3cc(F)ccc3F)cnc2c1C(=O)Nc1ccc(F)cc1 1857593192 GBPKEOKZBWXGQD-LJQANCHMSA-N 452.440 4.323 0 1 JIAF CCOC(=O)[C@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccccc3)c21 1857654634 RKPJJIAZSZXHPM-MUUNZHRXSA-N 452.558 4.390 0 1 JIAF COc1ccc([C@@H]2C[C@@H](OC(=O)C=Cc3ccc(O)c(OC)c3)C[C@H]3CCCCN23)cc1O 2356465838 JLPAPMHNWRDBBI-HKBOAZHASA-N 453.535 4.430 0 1 JIAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356840625 MSVJAXOUDXFTCY-MAICZZIYSA-N 498.689 4.388 0 1 JIAF O=C1C[C@@H](c2ccc3c(c2)OCO3)N=C2N(Cc3ccc4c(c3)OCO4)C/C(=C/c3ccccc3)N12 205704341 OHTUHPQFNGDVFT-YLQLIIAJSA-N 481.508 4.330 0 3 JIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4043054 RODCIKNAXKGQTH-VPUSJEBWSA-N 476.621 4.097 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1c(O)nc(=S)n(-c3ccc(Cl)cc3)c1O)N(C(C)=O)CC2 9033676 WEXLGTZBVNCDBP-FQEVSTJZSA-N 487.965 4.178 0 1 JIAF biogenic CC(=O)N[C@@H](Cc1n[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13736242 KZVGKRDRRIBLKM-SFHVURJKSA-N 473.373 4.391 0 1 JIAF N=C(N)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F 13740065 YIHPBANAYPNMTP-UHFFFAOYSA-N 490.433 4.479 0 1 JIAF Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)NCc1cccs1)C2 20504635 RUBVYZXIMDHNHH-PZJWPPBQSA-N 456.652 4.133 0 1 JIAF biogenic Cc1nnc2n(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c3ccccc3n12 22036228 IHTWZHOQGBESPE-UHFFFAOYSA-N 492.627 4.150 0 1 JIAF C[C@@H]1c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2C[C@]2(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 25187891 AEFCHFDXZTVNCV-CTTSWACESA-N 454.548 4.378 0 1 JIAF CC(=O)S[C@@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 27306587 YBHQSLRGUGJBNN-UXHICEINSA-N 475.950 4.429 0 1 JIAF Cc1cc(C2=NC(C)(C)CN2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 28703707 IQSICYGTAPFFKF-HXUWFJFHSA-N 490.995 4.154 0 1 JIAF CCO[C@H](COc1ccc(C(F)(F)F)cc1)C[S@@](=O)c1ccc(OCC(=O)O)c(C)c1 28704727 NIFQJGGFYUGBGD-INZIPBBXSA-N 460.470 4.069 0 1 JIAF CC(=O)c1ccc(OC[C@@H]2CN(C(=O)c3cc(C)n(Cc4cccs4)c3C)CCO2)cc1F 34803632 RXOGAVZZMFTDKW-FQEVSTJZSA-N 470.566 4.476 0 1 JIAF COC(=O)[C@H](C(=O)n1cccn1)[C@@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC 40895820 AKTNMLZRMIGOQU-SFTDATJTSA-N 494.345 4.464 0 1 JIAF O=C(O)Cc1ccc(Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccccc32)cc1 43020694 WVUYWMUWXLYCLF-UHFFFAOYSA-N 476.532 4.476 0 1 JIAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 73164858 CVCCTTLKKMJMGV-VWLOTQADSA-N 480.555 4.342 0 1 JIAF CCNS(=O)(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F 82158330 BJFRHDWOZBCCPM-UHFFFAOYSA-N 477.920 4.275 0 1 JIAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccc(OC)c(OC)c1)C(C)=O)CC(C)(C)O2 82177999 ZEBVZMKPMIMUAZ-HSZRJFAPSA-N 498.620 4.164 0 1 JIAF C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1 96900076 ZOPDDGXLIPKBAL-QFIPXVFZSA-N 478.600 4.146 0 1 JIAF O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OCCNc1ccnc2cc(Cl)ccc12)c1ccccc1 96914884 CCRSSGWMZGHWRP-LOSJGSFVSA-N 489.959 4.376 0 1 JIAF O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)c1cccs1 100286699 UXYXDLIROGTOLG-ZWKOTPCHSA-N 455.333 4.057 0 1 JIAF CC(C)(C)N[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1 118589571 VNUDVDYTQISQFR-SFHVURJKSA-N 450.974 4.048 0 1 JIAF COc1ccc([C@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@@H]2O)C=CC(C)(C)O4)c(O)c1 144317061 XAVLWJVIPUDHTO-WIOPSUGQSA-N 452.503 4.477 0 1 JIAF CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)[C@@H]1c1ccccc1 146323252 UYOPAJIVCLRWNU-NZQKXSOJSA-N 499.558 4.482 0 1 JIAF CCN1C(NCCc2ccc(Br)cc2)=N[C@H](c2ccccc2)[C@@H](C(=O)OC)[C@@H]1C 169334120 VDJYKOOKOFMGBN-ORYQWCPZSA-N 458.400 4.192 0 1 JIAF Nc1nc2ccc(OCC(F)(F)F)nc2n1C[C@@H](O)c1ccc(C(F)(F)F)cc1Cl 169351125 VTCWFCGQSIOJEL-GFCCVEGCSA-N 454.758 4.360 0 1 JIAF Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCN3CCOCC3)s2)cc1 211200491 UHGSHQOTUMLQBJ-UHFFFAOYSA-N 468.627 4.453 0 1 JIAF Cn1ncc(NC(=O)c2csc(-c3c(F)cc(C4CC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221392432 PKYFVWPNKZEOAN-MDZRGWNJSA-N 491.539 4.468 0 1 JIAF O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(N2CCOCC2)cc1 261168713 SNBOLVGPFSQJIK-UHFFFAOYSA-N 451.523 4.285 0 1 JIAF [C-]#[N+]c1ccc(NC[C@]2(c3ccccc3)CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)nc1 261192368 ZPQDBXUTLMYCEP-LBNVMWSVSA-N 468.557 4.400 0 1 JIAF CCOC(=O)Cc1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 586936438 MWZYELUPLQKNFG-LJQANCHMSA-N 475.636 4.058 0 1 JIAF COc1cc(Br)c([C@@H](N)c2nc3c(Br)cnc(Cl)c3[nH]2)cc1OC 586975299 MCEHRWYMHDDFJP-LLVKDONJSA-N 476.556 4.202 0 1 JIAF CCOc1ccc([C@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587355340 XIDWIWRACFHEKC-SQHAQQRYSA-N 478.472 4.317 0 1 JIAF C[C@@]1(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587372243 HYURHLKQZFVKDE-GJZUVCINSA-N 489.528 4.417 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2OC(=O)[C@@H]1CN1C(=O)c2ccccc2C1=O 587474035 CGJKLYCWGGTJJX-KCWXNJEJSA-N 497.503 4.037 0 1 JIAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c(O)ccc(O)c21 587608221 KDYZGKIJFZFICH-YIXXDRMTSA-N 452.418 4.253 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587667980 WLUCFPYPEBFOAK-UHFFFAOYSA-N 473.529 4.343 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(Cl)nc3[nH]2)cc1 587952922 DUSQCXDNTRETPE-PMACEKPBSA-N 493.903 4.436 0 1 JIAF COc1cccc([C@]2(c3ccnc(C)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1OC 962691474 CQBQBCGNLDMYSE-RDPSFJRHSA-N 490.453 4.456 0 1 JIAF COc1cccc(C2=C[C@]3(N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c3cc(O)ccc3O2)c1 963224333 BRRGSPUDNCKAOF-CUBQBAPOSA-N 466.493 4.225 0 1 JIAF CCOC(=O)c1cccc([C@]2(c3ccc(OC)cc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963230898 QOCPIMZANKPWSA-UHSQPCAPSA-N 482.536 4.311 0 1 JIAF COc1cc2c(cc1OC)[C@@]1(CCC[C@H]1C(=O)C(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808839 UAWDSGPUCFNSET-MYUZEXMDSA-N 496.510 4.282 0 1 JIAF CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc(-n3ccc4cc(F)cnc43)cc2NC2CC2)CC1 1772621030 NZZARXQJLMKTPE-RUCARUNLSA-N 451.546 4.193 0 1 JIAF CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1 1772642241 BVYJTPIGOFLPPD-FQEVSTJZSA-N 461.440 4.199 0 1 JIAF COc1cc(N[C@@H](C)CCCNC(=O)c2c(C)n(O)c3ccc(Cl)cc3[n+]2=O)c2ncccc2c1 1857764031 XLLDLRPWIXTCEH-HNNXBMFYSA-O 496.975 4.322 0 1 JIAF COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1 1857768430 HJWHWYJIRXPDSY-UHFFFAOYSA-N 493.412 4.453 0 1 JIAF CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(C)c2)s1 1911579809 QEAROSLIUORAST-UHFFFAOYSA-N 450.593 4.311 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]12C)C(C)(C)O3 2356616314 WDSYWOBYNHCLFJ-JZYFAXIFSA-N 484.589 4.479 0 1 JIAF C[C@@H]1CC=C2C(CO)(CO)CCC[C@]2(C)[C@H]1CC[C@H](CCO)COC(=O)C=Cc1ccc(O)cc1 2356617894 WKYXCYBYTMQMJO-CHNZDPDMSA-N 486.649 4.471 0 1 JIAF CN(C)C[C@H](O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1 13537907 OSCWQKTUILTARV-INIZCTEOSA-N 465.451 4.423 0 1 JIAF Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC(F)(F)F)cc2)c1 14971465 NOGPDFYAILRYLC-FQEVSTJZSA-N 451.489 4.266 0 1 JIAF Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2F)n1 28235926 RSFAKFNRGNVKNY-UHFFFAOYSA-N 462.456 4.228 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1 36184921 LOBUISIPHBRTPI-UHFFFAOYSA-N 493.629 4.470 0 1 JIAF CCOC(=O)c1cccc(NC(=O)N2N=C(C)N(C(=O)Nc3cccc(C(=O)OCC)c3)N=C2C)c1 40631579 MBVWUFKGHPCFDE-UHFFFAOYSA-N 494.508 4.088 0 1 JIAF C=CC(=O)Nc1ccc2ncnc(Cc3ccc(OCCN(C)C)c(Br)c3)c2c1 40835451 SCZGGXAQLKXIRE-UHFFFAOYSA-N 455.356 4.048 0 1 JIAF COc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1 43021475 SZQQLUKPAYFHNU-QFIPXVFZSA-N 451.592 4.076 0 1 JIAF O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1 45339410 RCNVLPYVUMMOKT-UHFFFAOYSA-N 482.506 4.035 0 1 JIAF COc1cc(/C=C2/C(=O)N([C@@H](C)c3ccc(F)cc3)C(N)=NC2(C)C)ccc1-n1cnc(C)c1 58584017 GHENKTDSKXRLKR-WCEBZYJUSA-N 461.541 4.409 0 1 JIAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2 82205640 JNRLBONXUDPTPJ-QHCPKHFHSA-N 490.579 4.143 0 1 JIAF O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 84616257 OTVCDROFRMXUDM-VWLOTQADSA-N 470.529 4.085 0 1 JIAF Cc1ccc(C)c(-n2[nH]c(C(=O)N[C@H](CC(=O)O)c3ccc(-c4ccccc4)cc3)cc2=O)c1 95554901 MKEZUDZARMNNGH-JOCHJYFZSA-N 455.514 4.395 0 1 JIAF COc1cc(/C=C2\CCCN3C2=NOC[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1 95578051 JZXNBTGPYQFHEX-ACDJESIYSA-N 462.525 4.039 0 1 JIAF CC(C)N1CC2(CN(Cc3ccc(F)c(F)c3)C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872335 JJTIAMWQADQMDQ-UHFFFAOYSA-N 492.526 4.110 0 1 JIAF CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3c(c2)CCNC3)c1 96903450 RLLQZNKWXMDKBR-UHFFFAOYSA-N 469.994 4.453 0 1 JIAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cccc3ccccc23)CC1 104199883 ADBYXJPLNZTDRN-AHKZPQOWSA-N 491.035 4.339 0 1 JIAF C[C@H](CN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)N(Cc1ccccc1)C(=O)CCC(=O)O 117303940 RZSSYINBACQIKP-OUJCMCIWSA-N 450.579 4.385 0 1 JIAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nn2)CC1 117685785 DYYOXQSHYDLEFT-UHFFFAOYSA-N 475.576 4.298 0 1 JIAF O=C(CC1CCOCC1)N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167488127 OSZYSSJCRUHKKE-DEOSSOPVSA-N 460.578 4.498 0 1 JIAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695276 IWWLAXGNKQEFNJ-VXKWHMMOSA-N 478.570 4.334 0 1 JIAF Fc1ccc(-c2csc3ncnc(N4C[C@@H]5C(COCCN6CC[C@@H](F)C6)[C@H]5C4)c23)cc1 223003770 SPNRTCSZUUUYDZ-QYZOEREBSA-N 456.562 4.240 0 1 JIAF CC(C)Oc1ccc(C(=O)N2CCN3C(=O)c4ccccc4[C@]23c2ccc3c(c2)OCO3)cc1 299826147 XRBRJLWLHZBTOM-HHHXNRCGSA-N 456.498 4.015 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)Cc2ccccc2OC)C1 299879520 KUPUKYZPDIXENP-KRHPZPPWSA-N 470.654 4.451 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(Cl)c(C)c3[nH]2)cc1 586952945 OFXPKEQXFDXZKI-SFHVURJKSA-N 479.002 4.377 0 1 JIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(OCCN(C)C)cc3[nH]2)C[C@@H](C)O1 586968128 JZBSBJYHGRRJMJ-QZTJIDSGSA-N 492.649 4.352 0 1 JIAF O=C(O)CCN(CCc1nc2c(Br)cnc(Br)c2[nH]1)Cc1ccccc1 587193223 FZUNGLHFWLTZRY-UHFFFAOYSA-N 482.176 4.002 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)C[C@H]1C(=O)OCC)CC2=O 587474956 IOJHVVDNZGYZHN-KDYSTLNUSA-N 481.545 4.271 0 1 JIAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587596493 RLOSBIGXFSLIGZ-RPLLCQBOSA-N 461.514 4.110 0 1 JIAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-n1ncc(I)c1C 587622119 AREHWTHNVKNZEZ-UHFFFAOYSA-N 456.085 4.214 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(c3ccc(Cl)cc3)N=C2C(=O)O)N1 587699661 RHRRUSDZWHUJPQ-BIBXISHDSA-N 464.722 4.446 0 1 JIAF CC[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587841176 QJHLNSVOVNKVBT-XTZNXHDOSA-N 461.784 4.077 0 1 JIAF O=C1NC2(CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)C(=O)N1Cc1ccccn1 618010066 PDSHNQQNHFAIMH-UHFFFAOYSA-N 451.530 4.321 0 1 JIAF COc1cc2c(cc1OC)[C@](C)(CC(=O)N(C(=O)CC(C)=O)c1ccccc1C)N(C)[C@@H](C)C2 962622197 JOFXUOFHQJJKJM-MYUZEXMDSA-N 466.578 4.033 0 1 JIAF COc1ccccc1[C@@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962637451 LXHWBIPLEDPOOT-MOBZDKELSA-N 493.478 4.327 0 1 JIAF COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc([C@H](OC)C3(C)COC3)c(Cl)c2C1=O 1772594174 MCMKAVXRKBSUCL-FQEVSTJZSA-N 481.376 4.334 0 1 JIAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3C[C@H](C(=O)O)CC3=O)nc2)c1 1772612945 YZJOGOASUQWFFH-CQSZACIVSA-N 457.412 4.047 0 1 JIAF CN1C(=N)N[C@](C)(c2sc3c(-c4ccc(-c5cc[nH]n5)cc4)nccc3c2Cl)CS1(=O)=O 1772616500 LSZAARPKZRSGQZ-NRFANRHFSA-N 487.010 4.022 0 1 JIAF O=C(OCc1ccccc1)N1CC[C@H](Nc2nc(-c3ccc(CP(=O)(O)O)cc3)cs2)C1 1772655333 TXTSKBJZMLLGRL-IBGZPJMESA-N 473.491 4.311 0 1 JIAF COc1nc2ccc([C@@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC(C)C 1857534274 NVCXEJIUKPNISG-XMMPIXPASA-N 467.957 4.109 0 1 JIAF CC(C)OC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1 1857579970 LWFBDIRKYFKNQC-GOSISDBHSA-N 497.617 4.082 0 1 JIAF Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)Nc4ccccc4C)CC3)s2)nc1 1857617636 VFUWNEXBWKSDNZ-UHFFFAOYSA-N 488.621 4.203 0 1 JIAF CC(=O)OCC=C(COC(C)=O)[C@H](C[C@]1(C)[C@H](C)CC[C@@]2(C)C(=O)CCC[C@@H]21)OC(C)=O 2356487640 HBDKVTLVFAWUGN-IAOQJLAKSA-N 450.572 4.173 0 1 JIAF CC(=O)O[C@H]1[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@@H](C)[C@]13OC2(C)C 2356767297 ZZDQHFNFIQDHAR-IYKHZEGXSA-N 458.551 4.079 0 1 JIAF COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 776874 IUKJJGAJSHHJOK-UXHICEINSA-N 452.507 4.068 0 1 JIAF C[C@H]1CNC(c2cccc(OCc3ccc(COc4cccc(C5=N[C@@H](C)CN5)c4)cc3)c2)=N1 1864737 JNNOMGMJCGJDSQ-PMACEKPBSA-N 454.574 4.321 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5 3830345 RMRJXGBAOAMLHD-AZAPYKNKSA-N 467.650 4.414 0 1 JIAF Cc1ccc(S(=O)(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCO4)cc1 8603848 XWCIVSNKFGPNRO-UHFFFAOYSA-N 451.475 4.059 0 1 JIAF O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 13476875 AYZOLQXFBNCUDR-DEOSSOPVSA-N 474.538 4.066 0 1 JIAF CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)CCc2ccccc21 28952705 HXROZKYKRUBOCX-FGZHOGPDSA-N 483.584 4.134 0 1 JIAF CC(C)C[C@@H]1N[C@@H](C(=O)Nc2ccccc2)CCCC[C@@H](/C=C/S(=O)(=O)c2ccccc2)NC1=O 40845982 BXFYVUPNIFSZIL-IRPOOZCJSA-N 497.661 4.044 0 1 JIAF COc1ccc(C2=NN(C(=O)[C@@H](C)O[N+](=O)[O-])[C@@H](c3c(Cl)cccc3Cl)C2)cc1OC 43072487 OFCYRXLQGOZIPX-BDJLRTHQSA-N 468.293 4.285 0 1 JIAF CCCC1(CCC)CC(=O)[C@H]([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 58492307 GSLZBEXVWFVTIG-UGKGYDQZSA-N 475.611 4.186 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)CO)c2)CCCCC1 58534688 AMEOCKPYHSSHSL-IZZNHLLZSA-N 488.619 4.092 0 1 JIAF CN(C)[C@@H]1CCc2c(c3cc(F)ccc3n2S(=O)(=O)c2ccc(Br)cc2)C1 60325824 SZOUKQKLAZNOSX-OAHLLOKOSA-N 451.361 4.199 0 1 JIAF COc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)CC(C)C 66101848 YRDGXQDMLQDWDW-HNNXBMFYSA-N 462.905 4.066 0 1 JIAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82136576 GSESXWSDLMQRRG-OAQYLSRUSA-N 488.544 4.158 0 1 JIAF O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccccc3)C2=O)cc1 84403443 RNEIERACNKLMMS-UHFFFAOYSA-N 452.507 4.288 0 1 JIAF CC(C)(C)n1nnnc1[C@H](Nc1ccccc1Br)c1coc2ccccc2c1=O 103269348 OXUJBJPJXYCKOW-GOSISDBHSA-N 454.328 4.499 0 1 JIAF O=S(=O)(Cc1ccccc1)Nc1cnccc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1 103302019 YDJSJUZIPGAPDK-UHFFFAOYSA-N 476.524 4.369 0 1 JIAF CC(=O)N1C[C@@H]2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)C[C@@H]2C1 114710732 VDBBPJPHTFRLSB-ZRZAMGCNSA-N 491.680 4.061 0 1 JIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@@H]3C[C@H]3c3ccccc3)C(=O)[C@H]2C1 118195868 TWDSYKIINURWKN-ICDZXHCJSA-N 466.541 4.390 0 1 JIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)O[C@@](C)(c1ccccc1)C(=O)N2c1ccc(Cl)cc1 142966790 YHPQTSVDHYTNDA-OWJWWREXSA-N 450.926 4.254 0 1 JIAF COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@@H]5[C@@H]31)CC2 169298116 ZFZHYNHHVLSRHQ-FOBVHHCVSA-N 455.595 4.148 0 1 JIAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3COC(C)C)cc2)no1 169696557 OJOVGEWECDWIGO-DHIUTWEWSA-N 475.545 4.468 0 1 JIAF CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1 169702075 KOVMYLKRTMAELX-SWIJEOLNSA-N 485.669 4.198 0 1 JIAF Cc1oncc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC(C)C)c3)C2)cc1 169709506 BTGWKXBDGMYWBN-HTAPYJJXSA-N 450.539 4.314 0 1 JIAF CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1 206908429 ONOWAEJUHWHSAR-FYYLOGMGSA-N 477.433 4.258 0 1 JIAF C[C@@H](C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCN(C)CC3)nc2)ncc1Cl 211113828 LTCMPYHWTMXQPF-QGZVFWFLSA-N 479.028 4.452 0 1 JIAF Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1 213591063 GYXMCBREDHDQOR-UHFFFAOYSA-N 489.624 4.185 0 1 JIAF C[C@H]1[C@@H]2CC[C@@]3(CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]6CC[C@]54C)[C@H]13)C(=O)OC2 255219248 ICYLFQBETKCDHZ-QUKJCTCUSA-N 486.693 4.485 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCC(F)(F)C4)ncc3Cl)C2)cc1 261098833 FXQJGUCCSPCDHI-HNAYVOBHSA-N 479.959 4.220 0 1 JIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299880189 LXADNZSQJWVWHX-PBXXJUDPSA-N 464.949 4.160 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3C[C@@H](O)c4ccccc43)nc1-2 586903103 NKFOKNFZFSQYJL-AZUAARDMSA-N 492.518 4.055 0 1 JIAF CCCCCOc1cc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2cc1Br 586931513 VVVJPPNPCCWZAP-UHFFFAOYSA-N 452.374 4.350 0 1 JIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586934800 FAHSRKTVLOUMTG-LLVKDONJSA-N 493.964 4.366 0 1 JIAF N[C@H](N=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956587 OVEGWUDMXUFTPZ-OAQYLSRUSA-N 467.938 4.358 0 1 JIAF NS(=O)(=O)c1ccc2[nH]c(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)nc2c1 587030551 HKVSWBCHXTWCMA-UHFFFAOYSA-N 472.979 4.333 0 1 JIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587111387 BIUPEYXJJYJROD-SFHVURJKSA-N 470.245 4.442 0 1 JIAF CCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587688601 YNWABEJHLFRIGJ-GIGQVBGESA-N 468.164 4.495 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)cc2)N1 587710197 CFCFPLIATQEIFI-BBATYDOGSA-N 480.321 4.429 0 1 JIAF CCOC(=O)/C=C1\CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587767673 JQWYKHUVQXMVCW-RNKWVOLMSA-N 497.405 4.448 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)NC2(CC2)Cc2ccc(Br)cc21 961617825 WPQHDUSBPUGJNZ-DEOSSOPVSA-N 467.363 4.375 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3ccc(I)c(F)c3)N12 962677438 ZTBUVFIMKXOOEZ-GHTZIAJQSA-N 476.289 4.167 0 1 JIAF COc1cccc(NC(=O)C(C)(C)C)c1[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964913 JYVVZCNRTSFPLS-AUUYWEPGSA-N 452.885 4.300 0 1 JIAF CCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@]23NCCc2nc4ccccn4c23)cc1 962985477 PDESYNQGLXFIQD-IDISGSTGSA-N 462.594 4.499 0 1 JIAF O=C(O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1O 963020550 QBALQKOKTWXYIW-NFBKMPQASA-N 490.899 4.466 0 1 JIAF CCCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772589354 IQPYDFBKHKTUDD-ZWCUEREDSA-N 459.537 4.403 0 1 JIAF COc1c(Cc2cccc3ccccc23)c(N)c(=O)n2c1SC[C@H]2C(=O)Nc1ccccc1 1857554887 NZTRRKDQMSLOEU-NRFANRHFSA-N 457.555 4.469 0 1 JIAF Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3c2ccn3C)c(F)c1 1857637836 WKNXOPZXHXNHCF-UHFFFAOYSA-N 488.454 4.145 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4cc(OC)cc(OC)c4)nn3)cc2)c1C(F)(F)F 1857744837 NTPNHKBMGGQZMM-UHFFFAOYSA-N 487.438 4.333 0 1 JIAF CC(C)[C@H](C(=O)N[C@H](C)CCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2356744991 VDXCFDIKQJORJH-XZJVENGMSA-N 486.616 4.366 0 1 JIAF CCOc1ccc(OCC)c(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)c1 2602316 PJPWKNLLSXWZBZ-UHFFFAOYSA-N 462.387 4.111 0 3 JIAF COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 2489344 HOPXAYQCDAVAJZ-JTHBVZDNSA-N 458.599 4.007 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCN(CC)CC 4152517 VHKOQLSFVFVPIA-GMAHTHKFSA-N 461.965 4.428 0 1 JIAF COc1cc2ncnc(N3CCN(C(=O)Nc4cc(Cl)cc(Cl)c4)CC3)c2cc1OC 13474796 MXVZCCAUCHDFAJ-UHFFFAOYSA-N 462.337 4.308 0 1 JIAF COc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccccc2)CC1 13529316 DZZBQXHAEAPAHL-XMMPIXPASA-N 474.601 4.073 0 1 JIAF O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 13797883 DTFUJQWTCDBNIX-OAQYLSRUSA-N 489.471 4.142 0 1 JIAF COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2Cl)cc1 26377798 QCAXTYJADIUOIS-QHCPKHFHSA-N 458.002 4.056 0 1 JIAF CSC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 27870047 HGJSCSCASKLPGW-LVQVYYBASA-N 467.758 4.120 0 1 JIAF CC1=C(C(=O)O)[C@@H](c2ccc(OCCOc3cccc4[nH]c5ccccc5c34)cc2)NC(=O)N1 28706650 QKGBYQCWJWSMFK-XMMPIXPASA-N 457.486 4.491 0 1 JIAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)NCC(C)C)s1 28827384 UQQWKEALQOHHIX-KDOFPFPSSA-N 452.571 4.194 0 1 JIAF COc1cc2c3c(c1)c1c(n3CCC2)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 40380264 PIVNMUAOLMQRON-UJLGHMMASA-N 484.596 4.001 0 1 JIAF CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cncn2C)CC3)cc1 49032080 NEHBJWYHHPCAAH-UHFFFAOYSA-N 452.624 4.164 0 1 JIAF O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12 64453926 CPKUIKQUAANRIQ-UHFFFAOYSA-N 482.609 4.480 0 1 JIAF COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(C)ccn23)n1 72178316 SDUYCSAXQCRGNJ-UHFFFAOYSA-N 491.983 4.174 0 1 JIAF CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN2c2nc(-c3ccc(Cl)s3)cs2)CC1 82195903 YDRGKOFKVTXMPL-OAHLLOKOSA-N 469.032 4.231 0 1 JIAF CCOc1ccc(CCNc2ncc(C(=O)N(C)CC)c(-c3ccc(F)cc3)n2)cc1OC 82216475 GRWSPUGFFMOKRG-UHFFFAOYSA-N 452.530 4.437 0 1 JIAF COCCN(C(=O)c1ccco1)[C@H]1c2ccccc2C=C[C@H]1N1CCN(c2ccccc2)CC1 84884077 GKBSIMSPQMHQAO-VPUSJEBWSA-N 457.574 4.327 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95868172 IOFIBAZLXDARLU-LZCXECNNSA-N 481.637 4.084 0 1 JIAF CCn1c(C(=O)NCCO)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 96285617 OHITUGVWMWZVON-XMMPIXPASA-N 458.643 4.430 0 1 JIAF O=C(Nc1cccc(-c2cn3c(CN4CCNCC4)csc3n2)c1)c1cc2ccccc2[nH]1 96921385 GIRXQWJGUXBQAK-UHFFFAOYSA-N 456.575 4.202 0 1 JIAF CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1cccc(Cl)c1)C2 101641474 SFTBBIZBACJTGE-BJESRGMDSA-N 474.432 4.005 0 1 JIAF C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(Cl)c1 116740733 ZRYXZDJROGBFQA-OAHLLOKOSA-N 487.959 4.321 0 1 JIAF COc1ccc([C@@H](C)NC(=O)COc2cc(C(F)F)c3c(-c4ccccc4)nn(C)c3n2)cn1 117512957 XUCPLVDEFHBGNJ-CQSZACIVSA-N 467.476 4.233 0 1 JIAF Nc1ncnc2c1c(=O)ccn2-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1 136599132 OWKPAZCWJGPSQU-UHFFFAOYSA-N 458.375 4.165 0 1 JIAF in-vitro Cc1ccc(-n2nc([C@H]3CCCN(Cc4cccnc4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145898186 JPFQECXNUPIGOX-QFIPXVFZSA-N 492.587 4.250 0 1 JIAF CN1CC[C@](O)(c2ccc(Br)cc2)[C@@H]([C@@H](O)c2ccc(Br)cc2)C1 169293787 HENYQHJWPIDBGJ-QYZOEREBSA-N 455.190 4.085 0 1 JIAF Cc1noc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3COC(C)C)cc2)n1 169696607 KFSJFGNSRGVBME-PKTZIBPZSA-N 475.545 4.468 0 1 JIAF COc1cc(N2CCN(C(=O)Cn3cnc4ccc(C(F)(F)F)cc43)CC2)ccc1-c1cnc(C)o1 299861534 IKIJTNZTZHRGBZ-UHFFFAOYSA-N 499.493 4.376 0 1 JIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5occ6c5CCC6)[nH]c4c3)cc2)CC1 586905690 YUDHNKBWLGFQNX-UHFFFAOYSA-N 469.589 4.354 0 1 JIAF COC(=O)C1=C(C)NC(C)=C(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@H]1c1cccc(Cl)c1Cl 587055050 IYVJAYPDOSFYBX-CYBMUJFWSA-N 479.755 4.242 0 1 JIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2nc(Br)c[nH]c-2n1 587219239 NNQIZVKHDYXCQQ-AWEZNQCLSA-N 490.358 4.156 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337681 MIQOULAWUOQIJK-DGYXAIABSA-N 469.509 4.427 0 1 JIAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1C[S@](=O)CC(=O)O 587368940 BPQGLMVVGVJLRN-XAGDUGDPSA-N 498.528 4.148 0 1 JIAF Cc1cc2c(cc1Br)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587539241 DRQGWMGNRAHSLP-GCJKJVERSA-N 452.260 4.272 0 1 JIAF COc1cccc(OC)c1CN1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584396 XNWRKIGZSRDOQU-XMMPIXPASA-N 461.514 4.406 0 1 JIAF COC(=O)[C@@]1(CC(=O)c2c(F)cccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587718703 JGGCBYRPGNDXKP-FVINQWEUSA-N 456.258 4.042 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587734899 SLOUZZPHHDOKHC-WHEQGISXSA-N 463.322 4.341 0 1 JIAF COc1ccc(C=O)cc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587787874 ZBXVMAUFYNUVKP-UHFFFAOYSA-N 483.572 4.051 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCn1nc(C)c(Br)c1C 587866434 DGEJXKBGMLHLEW-UHFFFAOYSA-N 472.265 4.279 0 1 JIAF COc1cc(-c2cn(CC(=O)Nc3cccc(Cl)c3Cl)nn2)ccc1-n1cnc(C)c1 1772635478 XWKVYBKJUXFKMD-UHFFFAOYSA-N 457.321 4.393 0 1 JIAF COc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1 1857557250 CBXSOJBHACKWTH-VWLOTQADSA-N 479.968 4.110 0 1 JIAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ncc(-c4ccccc4)s3)CC2)N1 1857575699 HUQQOALYKBWWCQ-HXUWFJFHSA-N 463.485 4.009 0 1 JIAF CC(C)Oc1ccc(Br)cc1[C@H](C)NC(=O)N(C)S(=O)(=O)c1ccccc1 1857636144 UHLQOIVBUPKTQT-AWEZNQCLSA-N 455.374 4.328 0 1 JIAF C=CC(=O)NC(C)(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)c1 1857652179 DYFPMTSWCLHGHL-GOSISDBHSA-N 459.590 4.347 0 1 JIAF Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc(Cc3cccc(CN4CCCCC4)n3)ns2)[nH]1 1857755983 DSGYDKJQGUWPJN-UHFFFAOYSA-N 485.621 4.022 0 1 JIAF CCCCC[C@H](O)C=CC=C(CCCC[C@@H]1N[C@H](C)CCC[C@@H]1CC(=O)O)C[C@@H](O)CO 2356656001 DSVBYFSHEPEDNS-HFBCXCLPSA-N 453.664 4.335 0 1 JIAF CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@H](O)[C@@]2(C)C2=C1[C@@H](O)OC2=O 2356783853 MFPOTKKSTPNPKG-PGKXFWDRSA-N 460.611 4.130 0 1 JIAF CCC(=O)N(C)CCCC(=CCl)CC[C@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)C=C(OC)[C@@H]1CC(C)C 2356829092 IURWMKSBPILHRN-UVYNTUDKSA-N 499.092 4.485 0 1 JIAF CCCCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 36386448 LKUJRIFYTVDLHE-QTDDQOEGSA-N 460.640 4.192 0 3 JIAF O=C1Nc2ccc(-c3ccsc3)cc2C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]12 4236037 SMTJCIIRDVCKGF-FQEVSTJZSA-N 485.487 4.353 0 1 JIAF biogenic COc1cc(C(=O)N(C)C)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 13740864 LCIPVHBFQNHEJP-UHFFFAOYSA-N 455.530 4.326 0 1 JIAF CSc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1 13758520 MHIAXPSZARWGCZ-UHFFFAOYSA-N 474.538 4.050 0 1 JIAF CCOCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 15955135 HYYIFOIESJJIJW-ZJSXRUAMSA-N 496.405 4.042 0 1 JIAF biogenic CC[C@]1(Cc2ccccc2)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 26495041 USNPWIDGCLWEER-BDYUSTAISA-N 458.514 4.481 0 1 JIAF CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1 40935796 FIPYITCQUHBSCJ-UHFFFAOYSA-N 455.648 4.474 0 1 JIAF Cc1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)O[C@](C)(CO)C3)nc1 43174233 CCFYJFIRLYYRLS-MHZLTWQESA-N 491.519 4.106 0 1 JIAF C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC 45260216 RRFIUDXFIAHHOI-SFHVURJKSA-N 469.904 4.290 0 1 JIAF C[C@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1 45506728 VJUQPOHHLBRDOA-DVECYGJZSA-N 489.632 4.236 0 1 JIAF CCCCCc1ccc(-c2ccc(CC[C@@](N)(CO)COP(=O)(O)O)c(Cl)c2)cc1 49111897 VYKOHCADRJRQNT-JOCHJYFZSA-N 455.919 4.471 0 1 JIAF CN1CCC2(CC1)C(=O)Nc1cc(-c3ncc4ncn(Cc5ccc6ncccc6c5)c4n3)ccc12 73197882 ZTSWJXVGMSVLOM-UHFFFAOYSA-N 475.556 4.005 0 1 JIAF COc1cccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2coc(-c3ccc(C)cc3)n2)c1OC 82068959 YGLDEDHQQQCHMM-HSZRJFAPSA-N 499.567 4.325 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3ccco3)cs2)c1 82075321 LEXMZHRIKSFGSW-QFIPXVFZSA-N 491.569 4.078 0 1 JIAF COc1ccc(-c2cc(-c3ccc(OCc4cn(Cc5ccccc5)nn4)cc3O)nc(N)n2)cc1 84688449 HFNSQWGOXBIEFH-UHFFFAOYSA-N 480.528 4.326 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95691682 CVHVMLMNHJNHLJ-NOMHHCBYSA-N 493.648 4.084 0 1 JIAF CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO 95878071 NCGSEXFXICSXHB-QXWFJRNPSA-N 452.551 4.055 0 1 JIAF CNC(=O)COc1ccccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 96177085 XNODKRDDVCLGGQ-DEOSSOPVSA-N 485.544 4.237 0 1 JIAF COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3o/c(=C\c4ccc(Cl)cc4)c(=O)n32)cc1 103167320 FVQNDULLVZPPPE-ZDQFFALBSA-N 499.954 4.067 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NC2CCCCC2)co1 169304453 JIIFXFMPPVBISA-IEEQIXEPSA-N 452.551 4.258 0 1 JIAF COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)[C@@H](Sc3nncn3C)C(=O)O2)cc1Cl 169719626 WBLOUPCWOKXTFQ-KNQAVFIVSA-N 463.987 4.016 0 1 JIAF Cc1cc(C)c(-c2nc(C3(C)COC3)[nH]c2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1 220779753 JDLVNHQSJSHFRY-UHFFFAOYSA-N 458.537 4.482 0 1 JIAF CCOC(=O)C1=C(Nc2cccc(Cl)c2)C(=O)N(c2cccc(Cl)c2)[C@@H]1C(=O)OCC 299831003 ZRKXOBTTZRNQNP-IBGZPJMESA-N 463.317 4.201 0 1 JIAF COc1ccccc1C1=NN(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@H](c2ccc3c(c2)OCO3)C1 299852463 SKYDPQOMAUYNQA-FQEVSTJZSA-N 490.512 4.441 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1 299873819 AJODLZVABOKKST-ZOSUSCCZSA-N 494.975 4.169 0 1 JIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 299885080 UXUHWDZFUXWGQD-GXYGYCHWSA-N 465.502 4.118 0 1 JIAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1 299887078 YGPYLLVFMMYZSG-YXVMOUGDSA-N 457.523 4.197 0 1 JIAF COCCN(C[C@H]1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1 584904815 NIHBOOKOQZGYSF-QHCPKHFHSA-N 452.620 4.389 0 1 JIAF in-vitro CN(Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929143 QHMFEWKZIXHMJF-UHFFFAOYSA-N 454.808 4.086 0 1 JIAF CC(C)CCOc1cc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2cc1Br 586937884 GPMZLRHWADKDIJ-UHFFFAOYSA-N 469.405 4.432 0 1 JIAF CCOC(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361619 ZUGSFIKYHFPWDP-AOYPEHQESA-N 464.445 4.468 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCO)cc2Br)N1 587680203 UAOGKJKAIKZPJO-YPMLDQLKSA-N 459.153 4.345 0 1 JIAF NC(=O)[C@H]1CCCN(c2nc(N3[C@H]4CC[C@H]3COC4)c3c(-c4ccccc4Cl)csc3n2)C1 653756253 ZMYLTWRGTKELPC-JYJNAYRXSA-N 484.025 4.081 0 1 JIAF CC1=C[C@@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(=O)O)=NN1c1ccccc1Cl 962710352 LJHYHZGEIJAFPQ-KKSFZXQISA-N 463.843 4.046 0 1 JIAF CC(C)c1nn(C)c2c1[C@](Cn1nnc(-c3cccc(C(F)(F)F)c3)n1)(C(C)(C)C)NCC2 962917023 YMVDFWWAHSSIQC-JOCHJYFZSA-N 461.536 4.303 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](Cc2cccc3ccccc23)(C(=O)O)N1 962926696 TZQVAWBQWHSVFW-LSYYVWMOSA-N 469.493 4.459 0 1 JIAF COc1ccc([C@@]2(c3ccnc(C)c3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963133618 BRLIFLUVQWHBBH-NBGIEHNGSA-N 481.574 4.393 0 1 JIAF COc1ccc([C@@]2(CCCC3OCC(C)(C)CO3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963491343 MFKADOZNPAAYFA-KDYSTLNUSA-N 469.578 4.121 0 1 JIAF O=C(O)C[C@@H](Nc1cnc(OCCc2ccc3c(n2)NCCC3)nc1)c1ccc(Cl)cc1 1857542475 FXAXUPTZPABSTK-HXUWFJFHSA-N 453.930 4.133 0 1 JIAF CCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)c2cc3sc(C)cc3n12 1857636615 ZXYGCQDKPVKSRB-UHFFFAOYSA-N 451.621 4.256 0 1 JIAF COc1cc(OC)c2ccc(=O)oc2c1[C@H](CC(=O)N1CCCC1)c1ccc(N(C)C)cc1 13661574 LXSOUUUZUSMRCE-HXUWFJFHSA-N 450.535 4.021 0 3 JIAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)c1ccccc1CCc1ccccc1 61904228 QWDJFDHLKWJHPO-NDEPHWFRSA-N 456.542 4.486 0 3 JIAF CC(C)C[C@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O 61959713 COPWVEHHEBVRSE-OAQYLSRUSA-N 492.027 4.225 0 3 JIAF COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)NCC1CCCCC1 203456010 QKSHLDSZRDACAR-FIPFOOKPSA-N 482.621 4.358 0 3 JIAF NC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCCCC1)O2 763181 CBVVRVASKKUCSR-VWNXMTODSA-N 478.589 4.399 0 1 JIAF COc1ccccc1[C@@H]1CN2C(=O)CN(CCc3ccccc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2138625 MQYRUOZOEGQCPD-YUDQIZAISA-N 479.580 4.451 0 1 JIAF biogenic CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccccc1F)CC(C)(C)O2 2487369 LQLHTAJRSOCYHD-CVDCTZTESA-N 486.584 4.108 0 1 JIAF CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)cc1 8597081 NOLRUGYAABDBPR-ZHACJKMWSA-N 469.563 4.348 0 1 JIAF COc1ccccc1N1CCN(C(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC(C)C)CC1 12490901 BKELCWZINHMKGN-NSIYGSDQSA-N 485.713 4.458 0 1 JIAF biogenic CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2CCc2ccccc2)CCCC4)C[C@@]3(O)[C@H]1C5 13586590 LQQGHYQRJMGRFW-CBZTZNMZSA-N 482.624 4.234 0 1 JIAF O=C(Nc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1)c1cc2ccccc2oc1=O 13986936 MYRKQWLSHLIPIH-UHFFFAOYSA-N 452.422 4.404 0 1 JIAF CN1CCN(CCN2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 26670359 WJBHURQUCWQCQY-ISKFKSNPSA-N 456.993 4.041 0 1 JIAF N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@H](c1ccccc1)CS2)c1ccccc1 28118711 IVIDZBGALXXDPN-VXKWHMMOSA-N 459.546 4.211 0 1 JIAF CC(C)C(=O)OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 28346196 OTPAIJFBKDHHDU-UHFFFAOYSA-N 466.369 4.408 0 1 JIAF COC(=O)C[C@@H](O)C[P@](=O)(O)CCc1c(Cl)cc(Cl)cc1OCc1ccccc1 29328485 XGDUNRUVEXYAMV-MRXNPFEDSA-N 461.278 4.309 0 1 JIAF CCCCc1nc2ccc(CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 36222138 URHMGJHRXOWZRH-UHFFFAOYSA-N 466.545 4.127 0 1 JIAF Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12 45358429 FULBTJANHDAKTA-SFHVURJKSA-N 465.517 4.413 0 1 JIAF COc1ccccc1N1CCN(CCCN(CC2CC2)S(=O)(=O)c2ccc3ccccc3c2)CC1 45388534 RKSWEYYIIAAEAF-UHFFFAOYSA-N 493.673 4.461 0 1 JIAF CCN1CC[C@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(OC)cc23)C1 72176807 AESIYCMUQBIRTJ-HNNXBMFYSA-N 463.397 4.459 0 1 JIAF O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccc(Cl)c1)C3 73258844 JENINVSFDRKCKM-UHFFFAOYSA-N 455.345 4.193 0 1 JIAF COc1cc2nc(NCCc3ccc(O)cc3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82119722 SCNFSHXBNCGONN-UHFFFAOYSA-N 474.517 4.348 0 1 JIAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82125962 DAKOKZNVKUROHP-INIZCTEOSA-N 476.499 4.487 0 1 JIAF O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)c(F)cc4Br)CC3)nn2)c1 82150756 GFXZMOOBBBEVIL-UHFFFAOYSA-N 491.292 4.325 0 1 JIAF O=C(OCCCCn1c(C2CC2)nc2c(NCCc3cccc(F)c3)ncnc21)C(F)(F)F 82179740 MAKOHEZAHPIPTN-UHFFFAOYSA-N 465.451 4.383 0 1 JIAF C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@@H]1C2(C)C 82196499 ZWGXRXVLJUBAPE-MPCGXSPRSA-N 450.579 4.266 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)C 95833964 AMTCSDPGESNBEJ-MHPIHPPYSA-N 490.604 4.266 0 1 JIAF CN1CCN(c2ccc3cc2COC/C=C\COCc2cccc(c2)-c2ccnc(n2)N3)CC1 96903231 VWXMOLWJXUSYOA-IHWYPQMZSA-N 457.578 4.242 0 1 JIAF CCC(=O)Nc1ccc(N(C(=O)Cn2ccnc2C)[C@H](C(=O)NC(C)(C)C)c2ccsc2)cc1 140326319 XIXPYWFQDDXZFH-QHCPKHFHSA-N 481.622 4.291 0 1 JIAF CC(C)Cc1onc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1C(F)(F)F 140605339 KKZAKGKOIPIRBJ-UHFFFAOYSA-N 450.417 4.125 0 1 JIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN4CCCC[C@@H]4C3)cc2)n1 142061887 CSAQZSLGIHMMGB-TUACAJSNSA-N 478.641 4.301 0 1 JIAF CC(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 143208007 ZZSFUNHOPNGTQD-DENIHFKCSA-N 471.450 4.300 0 1 JIAF CCCCn1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(-c2ccc(C)cc2)n1 169340203 ZVODXZMLMYFNDI-UHFFFAOYSA-N 496.633 4.240 0 1 JIAF C[C@]1(C(=O)N(CCCC(=O)O)c2ccc(Cl)cn2)CCN1C(=O)c1csc2ccccc12 205003198 SZCCISVKRYFBNE-HSZRJFAPSA-N 471.966 4.452 0 1 JIAF CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ccnn2C)c1OC 219854588 IUYHVIMWHBTZRJ-UHFFFAOYSA-N 461.501 4.180 0 1 JIAF Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)CC4CCOCC4)CC3)CC2)c2ccoc12 261122704 JTMYPGNBDACXLP-AFARHQOCSA-N 468.642 4.140 0 1 JIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Br)cc(C)c4[nH]3)c2)o1 586923869 ZISGHWXEMRKTDS-UHFFFAOYSA-N 461.341 4.220 0 1 JIAF CC1=C(c2ccc3nc(CSc4nncn4-c4ccc(C)c(Cl)c4)[nH]c3c2)NNC(=O)C1 586967927 JGAHOVVYTBRRNA-UHFFFAOYSA-N 465.970 4.153 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c(C[C@@H](NC(C)=O)c3ccc(Br)cc3)nc2c1 586986047 UYBJMFSBIHLWJM-OAHLLOKOSA-N 450.720 4.185 0 1 JIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3nc(Br)c[nH]c-3n1)N2 587031718 PEHGBGNXUPFJJG-AMAGOZFHSA-N 451.375 4.194 0 1 JIAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cccc(S(N)(=O)=O)c2[nH]1 587088212 VIOOLCRNQDEPQV-KTKRTIGZSA-N 462.362 4.241 0 1 JIAF Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@]4(Oc5cc(O)ccc5C(=O)[C@H]4c4ccc(F)cc4)[C@H]3C2)cc1 587369963 SFEFAWCBSONFPL-ZCEZMONSSA-N 493.556 4.278 0 1 JIAF COc1cc2c3c(c1)O[C@](C(=O)N1CCc4ccccc41)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O 587437143 DMNXBRIFMIWVFL-MMTVBGGISA-N 450.494 4.409 0 1 JIAF CCOc1ccc(-c2nn(C(=O)[C@@H]3CCCN(c4ncccn4)C3)c(=O)c3ccccc23)cc1OCC 587668501 BEONOGORWOVRIE-HXUWFJFHSA-N 499.571 4.208 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3nccc(C(F)(F)F)n3)CC2)N1 587714242 OVZAHSOGAHHRAZ-LLVKDONJSA-N 459.285 4.427 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800999 IMIWSOLROLQPHE-LFVRLGFBSA-N 478.358 4.287 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)cc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587808578 NYZHBLLXSOTUCZ-WHEQGISXSA-N 466.347 4.336 0 1 JIAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(C)ccnc3[nH]2)cc1 587953540 NFPYZVXIRKSONM-SFTDATJTSA-N 473.485 4.091 0 1 JIAF CC(C)(C)OC(=O)N1CCN(C[C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)CC1 962959311 RBJFWJYTGLRBBN-HSZRJFAPSA-N 483.575 4.125 0 1 JIAF COc1cccc2c3c(cnc12)CCN[C@H]3c1cc(Br)ccc1O[C@@H](C)C(=O)O 963056844 NGUIHTDIVCKMPM-QKVFXAPYSA-N 457.324 4.093 0 1 JIAF Cc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963450544 UZVWLLQCEZKEEV-ZTOMLWHTSA-N 494.503 4.233 0 1 JIAF CN[C@@H](C)C(=O)Nc1cc(-c2cccc3cncc(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772580281 SOZXCUHRCMBRSI-HNNXBMFYSA-N 474.952 4.452 0 1 JIAF CCCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772589353 IQPYDFBKHKTUDD-SFGWALBWSA-N 459.537 4.403 0 1 JIAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1ccccc1F 1772632918 SFUOKCXNCPAJFQ-VWLOTQADSA-N 469.463 4.277 0 1 JIAF CO[C@@H]1C[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCCC4)c3=O)c2C)O[C@@H](C(C)(C)C)C1 1857595729 KSZVBBHHFULCRZ-CEXWTWQISA-N 474.602 4.440 0 1 JIAF C[C@@H]1O[C@H](OCCCCCCCCCC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356734645 FVKMIXWYNVQFGG-JBLZDJPZSA-N 461.555 4.411 0 1 JIAF CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 2356754794 XZEUVIHLCFNVAG-NIYFIDOBSA-N 492.741 4.132 0 1 JIAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H]2CCCCC[C@@H](CO)C2)OC(C)=O)ccc1O 2356776147 QUAWRHZNVIINSL-GBAAUQCPSA-N 450.572 4.166 0 1 JIAF CC1=C[C@H](CNC(=O)C2CCCCC2)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356816801 HRXYJHXVOQPFSP-TWJOJJKGSA-N 481.705 4.234 0 1 JIAF COc1ccc([C@H]2C(C(=O)O)=C[C@@H](C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1OC 61947042 BPEQGESBCMKASK-VXKWHMMOSA-N 459.564 4.184 0 3 JIAF CCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCCCOC)C2 95567081 NWEJOLYRILAWHG-OSPHWJPCSA-N 497.419 4.112 0 3 JIAF O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@@H]2c1ccccc1 1656472 BUICXYYUEPTJQC-OBDYRVMHSA-N 460.537 4.233 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4049415 KMYWJSDJONFZSN-UNMCSNQZSA-N 474.399 4.008 0 1 JIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCc2ccccc2N)cc1 4080071 KMPXNDSFDNONQD-RSXGOPAZSA-N 459.546 4.474 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCCOC 4153344 KHMPAJMZDQPIEM-IRLDBZIGSA-N 491.382 4.101 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215258 BJLWNVSYCLAAKL-OPXMRZJTSA-N 498.620 4.446 0 1 JIAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4310334 ZXJOAKDYKPYNAB-QQKQFIJSSA-N 480.948 4.299 0 1 JIAF COC(=O)c1cccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)c1 13743426 KKNSNXPWJMZQRW-UHFFFAOYSA-N 465.525 4.123 0 1 JIAF COC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 14951010 XIAQRAMGKZHVGC-RCZSKKKRSA-N 463.603 4.360 0 1 JIAF CC(C)c1cc(N(C)C)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 26989237 XUYUIENWKIFCGM-UHFFFAOYSA-N 471.362 4.142 0 1 JIAF COc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 40866542 VKPNGGDFUCLVGV-UJLGHMMASA-N 486.587 4.434 0 1 JIAF COc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C)cc3)[C@H]2S(=O)(=O)CC2=NCCO2)cc1 72118392 IUXQMHKWXSTENC-SXOMAYOGSA-N 489.597 4.181 0 1 JIAF COc1cc2nc(N3CCC(O)CC3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129180 FMARSBWFOHUWKL-UHFFFAOYSA-N 462.472 4.239 0 1 JIAF COc1cccc(Nc2nc3cc(C(=O)NCc4cccc(C(N)=O)c4)ccc3n2CC(C)C)c1 82191763 WCTJOZJOYXZGQC-UHFFFAOYSA-N 471.561 4.473 0 1 JIAF CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196357 HSFMMROEPOERTC-UHFFFAOYSA-N 476.499 4.083 0 1 JIAF C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccc(C)nc3)c(Cl)c2)n1 84714658 UGABISSJIOGTCN-UHFFFAOYSA-N 477.912 4.409 0 1 JIAF COC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)NC(=O)c1ccc(-c3ccc(O)c(OC)c3)cc1N2 87612897 VJXVWHJGAWEZDL-QFIPXVFZSA-N 487.512 4.155 0 1 JIAF CCOC(=O)c1cc2c(c(-c3cccc(Br)c3)n1)[C@@H](CCO)N(C(=O)NC(C)C)C2 95898339 RISBSKFIYPXXNI-GOSISDBHSA-N 476.371 4.045 0 1 JIAF CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1 100382119 OFKPBSZSSNDQJL-KDURUIRLSA-N 497.669 4.063 0 1 JIAF CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(OC)ccc5c4[C@]31CCN(CC1CC1)[C@@H]2C5 100878972 RPOLGBPKNUMVDY-GSDPDGKRSA-N 455.602 4.493 0 1 JIAF Cc1ccc([C@@H]2C[C@H]3CC[C@H]([C@@H]2C(=O)OCC[18F])N3C/C=C/I)cc1 101512296 HOLJKTPTYVYXQS-VVVURLNBSA-N 456.330 4.393 0 1 JIAF CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)CC1)[C@H]1CCc2nc(N)sc2C1 101534004 MUIANZFPBVULSW-SXLOBPIMSA-N 494.702 4.361 0 1 JIAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCN(c3ccnc(F)c3)CC2)c1 103271417 HOAUEHQFUFQGNJ-UHFFFAOYSA-N 497.530 4.229 0 1 JIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN1CCCC[C@H]1C2 113109850 JUJDWJHCKVEJBM-FQEVSTJZSA-N 458.537 4.353 0 1 JIAF NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCO[C@@H](CO)C3)cc12 113202472 KNYDHOABINLQQR-MRXNPFEDSA-N 498.366 4.227 0 1 JIAF NCC[C@H](C(=O)NCc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 169348745 SFQLZIHCJPCGLH-AREMUKBSSA-N 477.052 4.081 0 1 JIAF O=C1O[C@@H]2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)[C@H](c3c(O)c4ccccc4oc3=O)[C@@H]12 169362589 YLBOFBHNQGLFGS-YFVAEKQCSA-N 480.428 4.051 0 1 JIAF COc1ccc([C@H](C(=O)[C@@H](O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1 169691689 OQJQMMIPPZRVGO-SXOMAYOGSA-N 455.558 4.343 0 1 JIAF OC[C@@]1(CCCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 195121772 SKIDMCPEQHYTLO-BIXRANMRSA-N 489.656 4.204 0 1 JIAF COc1cccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](c3ccc4c(c3)OCO4)C2)c1 299850951 DJEAYWFUJHAZGS-NRFANRHFSA-N 490.512 4.441 0 1 JIAF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C2)OC(=O)[C@@H]1CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 504379421 FUBSUTQBTFQBSL-SWBCTHLLSA-N 480.693 4.408 0 1 JIAF biogenic Brc1ccc([C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)N2CCCC2)cc1 586983694 BKGUWZWDNZBISK-JOCHJYFZSA-N 455.400 4.343 0 1 JIAF O=C1COc2cc(Br)ccc2N1CCc1nc2c(Cl)c(Br)cnc2[nH]1 587000080 LTOQOJIQSYVZEA-UHFFFAOYSA-N 486.551 4.104 0 1 JIAF COC(=O)c1cc2[nH]c([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)nc2cc1OC 587026993 OKEJRTCMXVMBTB-BEVDRBHNSA-N 453.564 4.495 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1 587047965 DKYGPTXREBOAGG-ZHACJKMWSA-N 453.930 4.309 0 1 JIAF O=c1ccc(-c2nc3nc(Br)c[nH]c-3n2)cn1Cc1ccc(Cl)cc1Cl 587052587 WXYFZXJVVYEPLC-UHFFFAOYSA-N 451.111 4.251 0 1 JIAF NS(=O)(=O)c1cccc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c12 587081977 BAUAHPIIOBTYCV-UHFFFAOYSA-N 450.907 4.452 0 1 JIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4c(S)nc(S)nc4[nH]3)nc2n1 587114500 CPHISVGHQILMHS-UHFFFAOYSA-N 457.532 4.396 0 1 JIAF O=S(=O)(Nc1ccccc1-c1nc2c(Br)ccnc2[nH]1)c1cc(F)ccc1F 587140119 GOUZRQPDHWBYHI-UHFFFAOYSA-N 465.279 4.466 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCc5ccccc5F)[nH]c4c3)cc2)CC1 587149268 JYQAYQDGDJBDID-UHFFFAOYSA-N 471.580 4.487 0 1 JIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1C 587166004 PDAGNFSCHNXXRG-UHFFFAOYSA-N 469.538 4.302 0 1 JIAF CC(=O)c1c(O)cccc1OC[C@@H](O)COc1cccc(O)c1-c1cc2c3c(cccc3n1)CC2 587211935 MWRFZTPOCTWFCR-LJQANCHMSA-N 471.509 4.433 0 1 JIAF CCCCN(CCCC)c1ccc(-c2nn(-c3nncc(O)n3)c(=O)c3ccccc23)c(O)c1 587663794 RGCMUTHUKQDUBO-UHFFFAOYSA-N 460.538 4.056 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)cnc3c2OCCO3)N1 587684249 PABQGZQATQWCEY-VXJOIVPMSA-N 458.125 4.141 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COC23CCN(C(=O)OC(C)(C)C)CC3)N1 587764062 BRBTUIOARJFNPB-ASSNKEHSSA-N 455.368 4.118 0 1 JIAF Nc1nn(Cc2ccc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)cc2)cc1Br 587872570 NZGMPYJCKRTYGZ-UHFFFAOYSA-N 454.259 4.073 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)NC2(CC2)Cc2ccc(Br)cc21 961617826 WPQHDUSBPUGJNZ-XMMPIXPASA-N 467.363 4.375 0 1 JIAF COc1ccc(OC)c2c1N(C)C=C(C(=O)O)[C@@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962642069 TZBHCJYZYGAQIF-RCRUUEGKSA-N 497.595 4.113 0 1 JIAF CC1=C([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)[C@@H](c2ccc(F)cc2)CC(=O)N1 962662963 JECUYAFNLAOUNC-MHWRTBLVSA-N 473.548 4.265 0 1 JIAF CC(=O)[C@H](C)Oc1ccc(O[C@H](C)[C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962698629 NINXQGWBQWQMGC-LWUUPINRSA-N 483.458 4.482 0 1 JIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nc1 963019413 OTKAIBAXKHHZHM-GGAORHGYSA-N 461.905 4.466 0 1 JIAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)c(C)c3)c3c(N)ncnc32)C1 1772589421 MYXGGCWPPHSZSX-OAQYLSRUSA-N 483.576 4.016 0 1 JIAF COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N=c3[nH]n(C)c4ccncc34)c12 1857632111 OXPNCMMPMPPZRS-UHFFFAOYSA-N 454.494 4.147 0 1 JIAF C=CS(=O)(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)c1C 1857650460 JSKWYLVCQJZJHZ-HNNXBMFYSA-N 467.591 4.003 0 1 JIAF CN1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(=Nc5ccccc5)[nH]c4cn3)cc2)CC1 1857761681 AOSPNIWXTWHAHT-UHFFFAOYSA-N 480.620 4.286 0 1 JIAF CC(C)(O)[C@@H]1C[C@H](O)[C@]2(C(=O)O)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2Cc4c([nH]c5ccccc45)[C@]23C)O1 2356322836 BXGYSFFJFNFYKT-USONIPISSA-N 467.606 4.168 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@@]2(C)O[C@]34CC[C@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 2356378140 XLKFUJPNXPVFRF-WJDUIOGBSA-N 452.591 4.446 0 1 JIAF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@@H](OC(=O)C=C(C)C)C[C@@H]2OC(C)=O 2356589982 ZOAGTJVVEQNBQS-SFTDATJTSA-N 473.522 4.003 0 1 JIAF Cc1cc(=O)oc2c3c(cc(OCC(=O)N(C)C[C@H]4CCCN5CCCC[C@H]45)c12)OC(C)(C)CC3 2356698284 POLNJRBRJAQFIG-TZIWHRDSSA-N 482.621 4.307 0 1 JIAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)no1 61947367 XWEZRSCMBQVPCF-UHFFFAOYSA-N 477.464 4.417 0 3 JIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4054620 UKHJZDMGWVVZKO-YJLNNSPDSA-N 469.738 4.221 0 1 JIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCN1CCOCC1 4212432 ATUIZUFZKRMGCI-NHCUHLMSSA-N 484.410 4.051 0 1 JIAF COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn([C@H]4CCOC4)c3n2)cc1 13470852 CIMDVWVCHFJIOZ-IBGZPJMESA-N 460.538 4.029 0 1 JIAF COc1ccc(NC(=O)N2CC[C@H](c3c[nH]c4ccc(F)cc34)C2)cc1N1CCN(C)CC1 13806220 BMVCAMBJKNURKZ-KRWDZBQOSA-N 451.546 4.089 0 1 JIAF CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C[C@@H]1COc2cccc(OC)c2C1 26015477 PXTNZNWAFOHMBS-OAQYLSRUSA-N 456.627 4.448 0 1 JIAF COc1ccc(-c2cc(SC)n(-c3nc(N4CCCCC4)nc(N4CCCCC4)n3)n2)cc1OC 28528749 IPKATRCCFLUYAH-UHFFFAOYSA-N 495.653 4.444 0 1 JIAF CCC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(C)O[C@H](C4=CCOC4=O)C[C@@H]3[C@]2(C)CC[C@H]1OC(=O)CC 28955973 KLICJLXPOZXJDE-WBWXQJLTSA-N 462.583 4.125 0 1 JIAF O=C(C1CC1)N(Cc1ccc2c(c1)CN(S(=O)(=O)c1cc(F)ccc1F)CCO2)c1ccccc1 33140337 LGUZKKFJVZDXET-UHFFFAOYSA-N 498.551 4.491 0 1 JIAF CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 34145350 NQLZPTUXEBCYSY-JBBRWPJWSA-N 493.648 4.148 0 1 JIAF COc1cc(C2=NN(C(=O)c3ccccc3)[C@H](Cc3ccccc3)C2)c(C)cc1OCC(=O)O 35002977 PRBHDTVXMGRWTN-OAQYLSRUSA-N 458.514 4.329 0 1 JIAF CN(Cc1ccc(F)cc1)C(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 40892686 QEXKXDOIZQQGDC-DEOSSOPVSA-N 459.521 4.458 0 1 JIAF O=C(Cc1cccc2ccccc12)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 43021009 IPYPCQMHTBQKKH-SANMLTNESA-N 470.569 4.299 0 1 JIAF C[C@@H]1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NC2CCCC2)n1 45368850 SCLSFPNHIFVIDL-HXUWFJFHSA-N 450.631 4.438 0 1 JIAF CCCCOCCCNC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3cc(OC)cc(OC)c3)n2)C1 82081223 IOAOSZYSKJFVQV-GOSISDBHSA-N 489.638 4.003 0 1 JIAF O=C(N[C@H](CSCc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2cccs2)n1 82084605 WTCUYKYHUFXGIX-OAQYLSRUSA-N 498.674 4.037 0 1 JIAF CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3n2)CC1 84672344 VSHURSPEQITHNX-UHFFFAOYSA-N 477.572 4.330 0 1 JIAF in-vitro Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC(=O)C(C)(C)C)n(-c2ccccc2F)n1 95555118 CSUKZNUHAPIXJI-IBGZPJMESA-N 481.524 4.260 0 1 JIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21 95600024 VYJJWHFCPQRTHF-JHMXWDHMSA-N 452.551 4.339 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C 95690684 PRTUIZBAVMDHAZ-PBDKAQRYSA-N 493.648 4.084 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)CC1CCCC1 95725800 VYONLYPSEQJDHC-CEYNDMKZSA-N 469.601 4.230 0 1 JIAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO 95869117 QRIFYYIOWYYXRO-SCWSEQNSSA-N 482.412 4.363 0 1 JIAF OC1C2(Cl)[C@@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@]3(Cl)C1(Cl)[C@@]5(Cl)[C@]24Cl 100066606 MBEIHNKADVMCJM-UPQGSEEGSA-N 492.655 4.410 0 1 JIAF endogenous,in-man CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@]3(CCNC3)C2)cc1 118258180 KBFIWNFHXCNCKT-RJGXRXQPSA-N 481.445 4.127 0 1 JIAF O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCC(O)(c2ccc(Br)cc2)CC1 169352281 KOBHORUUTSCXEH-UHFFFAOYSA-N 486.362 4.225 0 1 JIAF COc1ccc(F)cc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694865 MKGGSNRMAQDKEQ-SFTDATJTSA-N 450.466 4.378 0 1 JIAF N[C@@H]1CCCN(c2nc(-c3n[nH]c4cnc(-c5cccnc5)cc34)ccc2Br)CC1 205253779 JIENEKDVIAAQIC-OAHLLOKOSA-N 464.371 4.162 0 1 JIAF C[C@@H](c1cccc(C(F)(F)F)c1)c1ncc(-n2ccc(NC(=O)c3cscn3)cc2=O)[nH]1 219792902 KNZCGSFVJLIXLJ-LBPRGKRZSA-N 459.453 4.440 0 1 JIAF C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@H](C)c4nc(NC(=O)c5ccc6c(c5)OCO6)sc4C[C@@]3(C)CC[C@H]12 253654669 AEFCHFDXZTVNCV-HPFLKYTOSA-N 454.548 4.378 0 1 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)c3ccco3)C2)c1 299879974 LNTAWKMFIANKDA-ZAUXWKBESA-N 480.605 4.275 0 1 JIAF CC[C@H](C)OC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1 473117377 ZCVGUOHAEJQFRY-IBGZPJMESA-N 492.624 4.009 0 1 JIAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4ccccc4cc3[nH]2)C(C)C)cc1 586935685 FYGKUGVWFFFTLM-HSZRJFAPSA-N 450.564 4.028 0 1 JIAF C[C@@H](Sc1ncccn1)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586963810 QPCMDILDKYUJDN-GOSISDBHSA-N 487.633 4.206 0 1 JIAF Nc1cc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 587012359 XNPPZQFMZALQKK-LUWVTFKDSA-N 476.962 4.170 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CC(=O)N(CC)[C@H]3c3ccccc3Cl)[nH]c2c1 587062396 VJJJVEDVODJJQI-VGSWGCGISA-N 475.014 4.372 0 1 JIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587231457 OGOUKZSGSCQSNI-WOJBJXKFSA-N 451.523 4.178 0 1 JIAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342199 ZOJUVNKHKOJVAK-ZVOVDXHFSA-N 469.509 4.141 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(CCC(=O)N(C[C@@H]3CCCCO3)CC2)[C@@H]1c1ccc(F)cc1 587349416 YTLYRZNHYVTSTG-KHMOSXFSSA-N 453.510 4.211 0 1 JIAF CC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)Cc2cc3c(O)nc(O)nc3nc21 587561189 MNJDZRVWWRPZIK-BDIZETCLSA-N 463.534 4.078 0 1 JIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587585990 AKNWKTUGGDTKIO-NVQXNPDNSA-N 477.561 4.112 0 1 JIAF COc1nccc(I)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587738325 MVFFOUIPEDKVTN-AYVTZFPOSA-N 477.115 4.220 0 1 JIAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587755927 BQPNZBNKEWOKQB-ZAMGYDSWSA-N 489.341 4.303 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)c1cccc(O)c1C(=O)c1c(O)cccc12 587826377 AKMTUSLHHAUACL-LLVKDONJSA-N 454.295 4.370 0 1 JIAF COc1ccc(CCCc2nc3c(I)cnc(Cl)c3[nH]2)cc1OC 587924685 AOQMHMKPBYUUEF-UHFFFAOYSA-N 457.699 4.408 0 1 JIAF COc1ccc2c(c1OC)C1(CCN(C(C)=O)CC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683396 YDXHVHQRIXURKG-UHFFFAOYSA-N 476.495 4.259 0 1 JIAF CCOC(=O)[C@@]12CCCC1=C[C@]1(C2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963142245 PCHPBNATRDATQC-IZLXSDGUSA-N 476.573 4.243 0 1 JIAF CCOC(=O)CCC[C@]1(c2cccc(OC)c2)NCC2(CCOCC2)c2cc(OC)c(OC)cc21 963195852 WQTKMYLLVNOMMV-MUUNZHRXSA-N 483.605 4.341 0 1 JIAF CCOC(=O)[C@@]1(c2c[nH]c3ccccc23)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199058 VSEPJAXGVMQAKB-WIYYLYMNSA-N 466.843 4.246 0 1 JIAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NC[C@@H]1CCCO1)C3 1772634442 BOVOWGBECDGYQJ-MOPGFXCFSA-N 475.614 4.294 0 1 JIAF Cc1nn(C)cc1Nc1cc(N2CCC[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1 1857559301 VYZQBCBXXUMGTR-GOSISDBHSA-N 488.514 4.299 0 1 JIAF Cc1cc(C)c(CNc2nc(-c3ccc(N4CCOCC4)cc3)nc3c2ncn3C(C)C)c(O)n1 1857605302 NGVKMZIJGOKEQG-UHFFFAOYSA-N 473.581 4.240 0 1 JIAF COc1ccc([C@@H](c2nnnn2-c2ccc(OC)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72136166 OUIXOXRKYCGZIU-NTMKBESRSA-N 496.615 4.100 0 3 JIAF COC(=O)[C@@]12C[C@@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2 95569927 OORIAXHAUNTHRL-JIPXPUAJSA-N 454.611 4.451 0 3 JIAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 788865 FYEBEACYNWDNMW-RTWAWAEBSA-N 488.462 4.295 0 1 JIAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC(C)(C)O2 2488853 FHBDOWYVFQOFSH-QHCPKHFHSA-N 454.567 4.112 0 1 JIAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1c1nc(C(=O)NCCc2ccccc2)co1 13827186 AXLHXZFESBJRKM-FHDZUBCWSA-N 474.557 4.168 0 1 JIAF Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCOCC1 45254490 QAIRIJOUTULBTI-UHFFFAOYSA-N 469.973 4.486 0 1 JIAF CO[C@H]1O[C@H](COc2ccc(OC3CCCCC3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(C(C)C)cc1 49054298 FCHFYKUDQPZVFT-DFLSAPQXSA-N 486.605 4.441 0 1 JIAF CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCC(N)=O)cc2)n1 63540243 OUHZERPTTDHQIV-UHFFFAOYSA-N 470.529 4.009 0 1 JIAF CN1CCN(C(=O)C(CN)(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)CC1 66077678 OEQPLOLNYDYFAD-UHFFFAOYSA-N 451.614 4.497 0 1 JIAF CCNC(=O)N1CCc2c(sc(NC(=O)Cc3cccs3)c2C(=O)OC2CCCC2)C1 73196356 TWWIEHZKMVMPFQ-UHFFFAOYSA-N 461.609 4.178 0 1 JIAF in-vitro COc1cc2nc(NCCCN3CCCC3=O)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82126116 IUSYDAJGQVDJQT-SFHVURJKSA-N 463.582 4.287 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cccnc2SC)C1 82198941 OXJXIFBILRVZAT-NBHGPNQESA-N 459.587 4.220 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95586162 IORJPTSIJDJGHA-DPJBPYIISA-N 453.623 4.024 0 1 JIAF C[C@@H](c1ccc(-c2ccc(=O)n(CCO)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O 96178549 MPRRBIHMQZRJKM-LGGPFLRQSA-N 490.600 4.467 0 1 JIAF CCCCCCC(=O)Nc1nnc(-c2cc(I)c(O)c(OC)c2)s1 96916873 DYNLINSCGMXBCC-UHFFFAOYSA-N 461.325 4.433 0 1 JIAF CCOC(OCC)C(=O)NC1CCN(C[C@]23C[C@@H](c4ccccc42)c2ccc(Cl)cc23)CC1 100021794 DOWHWGWRLJFPKD-WXVAWEFUSA-N 469.025 4.455 0 1 JIAF C[C@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@H](C)Nc4ccc(F)cc4)c3o2)CCO1 116736896 GMWIXYJWVBNHHV-HOTGVXAUSA-N 453.514 4.032 0 1 JIAF N#Cc1nc(C(=O)NC[C@@H](C(=O)O)c2ccccc2)c(O)c2ccc(Oc3ccccc3)cc12 146702220 LEMDOGKUYBBUNK-OAQYLSRUSA-N 453.454 4.203 0 1 JIAF Cc1ccnc(NCC2CCN(c3ccc(C[C@@H](NC(=O)c4ccccc4)C(=O)O)cc3)CC2)c1 165978134 RYVSEJYVROGWSK-RUZDIDTESA-N 472.589 4.144 0 1 JIAF NC(=O)c1cccc2c(Nc3cccc(CNC(=O)c4ccc(C(F)(F)F)cc4)c3)ncnc12 167020041 ICODOOXDNPOINQ-UHFFFAOYSA-N 465.435 4.421 0 1 JIAF COc1ccc(NC(=O)COc2cc(/C=C/C(=O)Nc3ccc(C)cc3N)ccc2OC)cc1 169337151 TZOPSKLZWGODOG-AWNIVKPZSA-N 461.518 4.264 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3S(C)(=O)=O)cc2)o1 169696591 PHZQMMYDZVQLJA-PKTZIBPZSA-N 479.554 4.157 0 1 JIAF CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(CO)CC1 207600622 DEGTXGLOIUINEP-UHFFFAOYSA-N 460.018 4.261 0 1 JIAF O[C@H](COc1cccc(-c2ccc3ncn(C4CCNCC4)c3c2)c1)CN1CCc2ccccc2C1 219776702 LEQYQKYGCHZQCI-MHZLTWQESA-N 482.628 4.426 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@@H]1O 238786861 GNBMPZIHNQLSMD-VGUFNMFDSA-N 488.709 4.264 0 1 JIAF Cc1ccc(Oc2ncccc2C(=O)N2CCC3(CC2)CC(=O)NC[C@H]3c2cccc(F)c2)cn1 257263916 LRZSVQQKOMRBEC-QHCPKHFHSA-N 474.536 4.243 0 1 JIAF CCC[C@H](NC(=O)C(CC)(CC)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)O 261072058 AGFHBSKFKFQJEM-KRWDZBQOSA-N 491.585 4.109 0 1 JIAF CCCCCCc1cn(Cc2ccccc2-n2c(C)nc3cc(OC)c(OC)cc3c2=O)nn1 299868270 ZMXDTQWSQWZHIQ-UHFFFAOYSA-N 461.566 4.474 0 1 JIAF O=C(O)CSc1ncccc1-c1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[nH]1 586968041 JNDONAVEVHKKNC-UHFFFAOYSA-N 474.951 4.256 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c([C@@H](CSCc3ccccc3)NC(C)=O)nc2c1 586972648 JTYDWPCOADJFEE-QGZVFWFLSA-N 462.369 4.223 0 1 JIAF CCOc1ccccc1[C@](N)(c1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(F)(F)F 587092366 LBHBPWNBNHPDNC-KRWDZBQOSA-N 458.234 4.187 0 1 JIAF Fc1c(Br)cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1F 587112139 IWDWTQPBFNQVJG-UHFFFAOYSA-N 459.176 4.324 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587370826 XZCDNARGLDVIME-GGAORHGYSA-N 475.925 4.497 0 1 JIAF C[C@@]1(c2cc(Br)ccc2OCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540729 QTPJUVTZTZQIIC-REWPJTCUSA-N 485.286 4.495 0 1 JIAF CCOc1ccc(-c2nn(C(=O)CCn3nc(C)cc3C)c(=O)c3ccccc23)cc1OCC 587668951 GPPPJPHMZYSSFQ-UHFFFAOYSA-N 460.534 4.405 0 1 JIAF COCCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(Br)cc21 587680490 HHPQORLICJRNJQ-PRWKNARSSA-N 498.190 4.122 0 1 JIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587729575 HKEJUTRGNFJNSX-QKVFXAPYSA-N 452.295 4.293 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@](C)(O)[C@@H]3[C@H]4OC(=O)[C@@H](C)[C@@H]4CC[C@]32C)N1 587839079 PVEAGHBLGHNOQR-LHHZISEWSA-N 478.402 4.233 0 1 JIAF CC(=O)Nc1sc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C(=O)O 587841772 CKENGHPUUWYAID-YLVJLNSGSA-N 455.349 4.412 0 1 JIAF CCCC[C@]1([C@H](C)CC)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963703760 NMOGLEBXFJUCIS-LFMILOHOSA-N 452.595 4.150 0 1 JIAF CC(C)OC(=O)C[C@@]1(C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963929009 QXFKBVLEOCOUOE-QHCPKHFHSA-N 457.962 4.386 0 1 JIAF Cn1c(=O)n(CCCO)c(=O)c2c([C@@H](O)c3ccc(Cl)cc3)c(-c3cccc(Cl)c3)sc21 1772571596 MIWVSVIDXJEWIA-IBGZPJMESA-N 491.396 4.200 0 1 JIAF Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCOCC3)n2)c1C 1772653966 MICMQCMDAMMACU-UHFFFAOYSA-N 491.600 4.054 0 1 JIAF COc1ccccc1Cc1cc(C)nn([C@H](C)C(=O)Nc2ccc(Br)cc2)c1=O 1857565198 LGJPEUSWMLKDTO-OAHLLOKOSA-N 456.340 4.113 0 1 JIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4OC)[C@@H](Cc4ccccc4)C3)cc2c1 1857587777 VTIWTNGERQUQNK-QHCPKHFHSA-N 483.568 4.281 0 1 JIAF O=C(C[C@@H]1CC=CCCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 1857742047 KADPCUBFZUHNFS-UNMCSNQZSA-N 454.954 4.103 0 1 JIAF COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccc(F)cc1)[C@H](c1ccccc1F)N(C)C2=O 4799108 VJOXXUMXOQQXQP-RPWUZVMVSA-N 466.484 4.209 0 1 JIAF CCN(CC)C1=NS(=O)(=O)C([C@@H]2CC(c3c(C)cccc3C)=NO2)=C1c1ccc(OC)cc1 13648865 GSECNUXNJXFUDV-NRFANRHFSA-N 467.591 4.300 0 1 JIAF CN1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4c(Cl)ccnc43)CC2)CC1 13778948 KUDPIMFKJDNBBT-AREMUKBSSA-N 487.475 4.453 0 1 JIAF O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)[C@@H](CO)c1cccnc1 14956722 UJZWBYBYLUVZPT-DEOSSOPVSA-N 464.525 4.390 0 1 JIAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1c[nH]c2ccccc12 20154547 XKZBYYWUXMDVKS-IZLXSDGUSA-N 478.596 4.423 0 1 JIAF CN(C)CCCOc1cc(C(=O)Nc2ccc(Br)cc2)n(Cc2ccccc2)n1 26028516 MLJWMULTUHBZBD-UHFFFAOYSA-N 457.372 4.277 0 1 JIAF CN(C1CCCCC1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1 26966602 UBBHQAMZVMCWJO-QHCPKHFHSA-N 466.047 4.127 0 1 JIAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Oc3ccc(F)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 31829728 UMMMPHSPVYALOO-ZMSGJQCASA-N 494.471 4.332 0 1 JIAF C[C@H]1CN(Cc2ccc(C(C)(C)C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@@H](C)N1 34849919 JDOLWIHTMQMIEA-OYRHEFFESA-N 466.645 4.389 0 1 JIAF CC[C@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1 38211828 RJYBDEJWDSFJHQ-RBODFLQRSA-N 496.618 4.349 0 1 JIAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2 40938831 WQPHROPLMJSADO-QGZVFWFLSA-N 457.496 4.475 0 1 JIAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4cccnc4)cc3)CC2)c2ccccc21 40954216 YFVXIRYDRAPMQX-UHFFFAOYSA-N 462.575 4.094 0 1 JIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1cccc(OC(F)(F)F)c1 49045714 CTRQZHLDFMECBD-JKSUJKDBSA-N 451.832 4.022 0 1 JIAF CN(C)c1cccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 95580285 GYBZUPQPAFWYHB-UHFFFAOYSA-N 495.567 4.229 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccc(F)c1)CC31CN(Cc2ccccn2)C1 95666662 FXOLGAXGMCXIHD-VWLOTQADSA-N 472.564 4.013 0 1 JIAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1 95675324 LTCMWRCKDZHFDM-TWJOJJKGSA-N 489.572 4.421 0 1 JIAF CCC(=O)N1CC2(CCN(Cc3ccc(F)cc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95867447 DYOCSQDZHZTBKM-DEOSSOPVSA-N 479.596 4.145 0 1 JIAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)Nc3ccccc3)CC[C@@H]21 95889025 LGTVWWUHSFRGEQ-RSEQLOHWSA-N 491.588 4.225 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCN1CCOCC1 104231979 CKJKUGMQGVHNLR-YTMVLYRLSA-N 499.611 4.293 0 1 JIAF NC(=O)c1cc(NC(=O)c2ccno2)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12 114346258 BIJNMRPWVYOPRJ-UHFFFAOYSA-N 490.829 4.253 0 1 JIAF COCCN(C)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3C)c2n1 148311714 JEKOLDNNZZUFLN-UHFFFAOYSA-N 490.568 4.092 0 1 JIAF N#Cc1ccc(N2CCN(C(=O)c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)cc1 166999169 GONMYMUQRGEXPO-UHFFFAOYSA-N 451.530 4.068 0 1 JIAF C[C@@H](N1CCc2cc(-c3cccnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169344471 WBCVPSSWHUPYHV-VOIUYBSRSA-N 467.545 4.014 0 1 JIAF C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709595 ZNNDDBLIXKKAGR-HNAYVOBHSA-N 474.533 4.331 0 1 JIAF COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1 204170736 VCNJSFBAEBDCKK-UHFFFAOYSA-N 458.566 4.407 0 1 JIAF CC1(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CCC2(CC1)CC2(F)F 216247893 SZEQMRIYYDRXGE-UHFFFAOYSA-N 486.556 4.368 0 1 JIAF CCOC(=O)Cc1cccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)c1 299840798 WGHQKTCYANUTHD-RSEQLOHWSA-N 488.632 4.347 0 1 JIAF COc1cc(-c2nc3nc(Cl)c[nH]c-3n2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996493 VIGABZMIMZMQDR-UHFFFAOYSA-N 488.729 4.414 0 1 JIAF O=S(=O)(c1ccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1)N1CCOCC1 587095246 SSEXYTDUPNXUHY-UHFFFAOYSA-N 479.402 4.288 0 1 JIAF COC(=O)c1cc2[nH]c(-c3ccccc3NCCNc3ccccc3C(=O)O)nc2cc1OC 587230791 IXWLZBUNGJEJAN-UHFFFAOYSA-N 460.490 4.247 0 1 JIAF CCOc1ccc(-c2nn(-c3nc(-c4ccncc4)no3)c(=O)c3ccccc23)cc1OCC 587669428 MQQFZLLIOWWMCG-UHFFFAOYSA-N 455.474 4.295 0 1 JIAF CCOc1ccc(-c2nn(-c3ccc(-n4nc(C)cc4C)nn3)c(=O)c3ccccc23)cc1OCC 587670960 WXVUFNZGXUMWBF-UHFFFAOYSA-N 482.544 4.443 0 1 JIAF COc1ccc(OC)c(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587742709 LZZYKMQWKIENJK-LAJNKCICSA-N 451.336 4.384 0 1 JIAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587759060 RWMKNSSYOAHHSL-IPQOISQHSA-N 458.331 4.253 0 1 JIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1(C)C 587767049 HXTUWPVJBBQOEF-UZWKXWHHSA-N 485.394 4.136 0 1 JIAF C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587771694 WRWBFPADOSGMFB-QJQUAVMFSA-N 472.402 4.424 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 587841179 QJHWUOWYBGAOOJ-GIPWTMENSA-N 465.344 4.119 0 1 JIAF CN(Cc1cccc(Cl)c1)C(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962626997 DZCHCINEAJRLFX-HRAATJIYSA-N 470.875 4.101 0 1 JIAF O=C1c2ccccc2[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)c2ccc3[nH]c(-c4ccncc4)nc3c21 962906877 RGWLJKOUPPDEJH-PZGXJGMVSA-N 490.494 4.199 0 1 JIAF COc1ccc([C@@]2(CCC3OCCCO3)NCCc3cc4cccc(OC)c4nc32)c(OC)c1 963048532 SPGUMSATSKKTNJ-HHHXNRCGSA-N 464.562 4.193 0 1 JIAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2F)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963143178 KWPIGJNLAQFDEO-KSFYIVLOSA-N 498.960 4.379 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2C12c1ccc(O)cc1Oc1cc(O)ccc12 963143277 LLBQPRMTHAZRPF-QGZVFWFLSA-N 482.514 4.198 0 1 JIAF CCn1nc(CC[C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c2ccccc21 963153463 VXODLEHHPQVILM-OALUTQOASA-N 456.568 4.433 0 1 JIAF CC(C)(C)c1ccc([C@]2(c3cccc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963218586 IMLNUAOTQGJRJE-LXWOLXCRSA-N 489.019 4.410 0 1 JIAF O=C1[C@@H](Cc2c(F)cccc2Cl)[C@@]2(C=CN1CCc1ccccn1)NCCc1ccc(O)cc12 963340169 FWXNVKNMEAZEFN-KCWPFWIISA-N 477.967 4.378 0 1 JIAF NC(=O)Nc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Oc1ccc(C(F)(F)F)cc1 1857559720 BJPHSHCMKSGXGS-UHFFFAOYSA-N 474.443 4.359 0 1 JIAF Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1Cc1ccc(F)cc1 1857583142 FDBQHROJSNOIOT-UHFFFAOYSA-N 468.602 4.107 0 1 JIAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@@H](C)[C@H]2O 2356560322 VMDLXEJHKASDPJ-MHIIDSGVSA-N 474.506 4.040 0 1 JIAF CC1(C)C[C@H](O)[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5C[C@H](O)[C@@]43C)[C@@H]2C1 2356779013 JGMQCDPAOXLHEF-QLTZYZNASA-N 490.725 4.054 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C[C@@H]3Cn4c(nc5cc(Cl)c(Cl)cc54)[C@@H]3N2C)cc1 13660711 ZQRVOSAYQRZTEO-XMDBHEJHSA-N 459.377 4.086 0 1 JIAF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O 13738112 XXHNUNHQSBTARI-VWLOTQADSA-N 468.594 4.500 0 1 JIAF C[C@H](C[C@H]1C(=O)N(C)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 15148536 FAXNAEOPEXUENY-KYXWUPHJSA-N 461.044 4.447 0 1 JIAF biogenic O=C(NCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)c1ccc(N2CCOCC2=O)cc1 27207753 QDWMPAHTIONYFH-UHFFFAOYSA-N 466.950 4.238 0 1 JIAF CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(I)cc3)cc12 28478300 AEMDBHPCLNORNP-KRWDZBQOSA-N 495.386 4.210 0 1 JIAF CNCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1 38577505 XDSPMYBIHWLNQD-UHFFFAOYSA-N 489.239 4.133 0 1 JIAF CCCc1cccc(-c2[nH]c(Cc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1 40405770 UZSZMBZAZQLYFS-UHFFFAOYSA-N 484.585 4.273 0 1 JIAF CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1N 44404010 XNPZZOKPHOMJPJ-KLVKTECBSA-N 477.686 4.212 0 1 JIAF O=c1cc(NCCCNCc2sc(Br)nc2Br)[nH]c2ccccc12 45202347 DVSZEBYBHVHFLA-UHFFFAOYSA-N 472.206 4.101 0 1 JIAF O=C(c1cc2ccccc2oc1=O)N1N=C(O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 45319472 ZVXPKTBLTDUMID-STTLMXHVSA-N 462.461 4.170 0 1 JIAF COc1ccc([C@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=C3SCCC(=O)N32)cc1OC 49088232 CPYWLBNHFYMKHP-GOTSBHOMSA-N 450.560 4.269 0 1 JIAF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](c1cccc(OCC(=O)O)c1)N1CCCC1 64549229 HXZQNDWPQXTFBA-QFIPXVFZSA-N 451.350 4.252 0 1 JIAF O=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 64600154 DAZZHNBNQBFBOV-VMPITWQZSA-N 475.898 4.360 0 1 JIAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC3CCOCC3)c12 68199774 OHEKKVOQVJUAQW-UHFFFAOYSA-N 487.601 4.122 0 1 JIAF Nc1ccccc1CNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084499 WMOYWLWTJLEGJR-NRFANRHFSA-N 492.626 4.334 0 1 JIAF CN(C)CCCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82086219 MSOLYWZTEQYBRZ-QFIPXVFZSA-N 496.633 4.087 0 1 JIAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)CCc3ccccc3)N(C(=O)c3ccco3)C2)c1 82213789 JYOKKRUBILLYBB-DCEDVJGZSA-N 476.573 4.226 0 1 JIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CC1CC(F)(F)C1 95553655 AQAVDXGUHCVGJN-GOSISDBHSA-N 454.395 4.444 0 1 JIAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H]1C 95679137 HHIWKORDMJYJAR-FHAGJXEFSA-N 488.673 4.357 0 1 JIAF CCC(=O)N1CC2(CCN(C(=O)Nc3ccc(F)cc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95865251 CDDQZCPNXADXOW-JOCHJYFZSA-N 494.567 4.167 0 1 JIAF COc1ccccc1CN1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(C(=O)N(C)C)c4)cc3[C@@H]21 95877552 AWGUIZXCDBAZSO-RXWNPYQGSA-N 471.601 4.414 0 1 JIAF COc1cc(C(=O)Nc2nc3ccc4nc(NCCN(C)C)sc4c3s2)cc(OC)c1OC 96929309 PNDHXKPQQZPHGO-UHFFFAOYSA-N 487.607 4.158 0 1 JIAF CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(=O)OC(C)C)nn1-c1ncccc1Cl 103174874 ZPBYUJBUTHQJQX-UHFFFAOYSA-N 490.347 4.060 0 1 JIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(Cc2cscn2)C1=O 141807182 XLAWOIFIICYOEX-HFYIDVTOSA-N 464.635 4.170 0 1 JIAF Nc1nc(-c2ccn3c(-c4cc(F)cc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F 169704750 SUYFSSVDPYUJOM-UHFFFAOYSA-N 463.370 4.003 0 1 JIAF COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1 204939971 PPMBWPKQVMWNSD-NRFANRHFSA-N 460.490 4.090 0 1 JIAF Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NC(C)(C)CN5CCCC5)cc4c3)n2)c1 222323187 PTHXDSAVLJWVGT-UHFFFAOYSA-N 493.015 4.360 0 1 JIAF CC(=O)O[C@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)CC[C@@H](OC(=O)C(C)C)[C@]21C 299807065 PWYOXBDEJSNBHD-HXGOJZRHSA-N 458.551 4.010 0 1 JIAF CCOC(=O)C1=C(Nc2cccc(Cl)c2)C(=O)N(c2cccc(Cl)c2)[C@H]1C(=O)OCC 299831006 ZRKXOBTTZRNQNP-LJQANCHMSA-N 463.317 4.201 0 1 JIAF Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC[C@@H]3CCCN(Cc4ccccc4)C3)cc2)cc1 474606208 HSAQBTTYVHTZCJ-VWLOTQADSA-N 491.657 4.116 0 1 JIAF COc1cc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1Cl 586953792 ZREKHJJNXLNESU-SFHVURJKSA-N 495.001 4.078 0 1 JIAF CC[C@@H](c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)n1cc(I)c(C)n1 587186188 UDTWVZQODYVEKO-ZETCQYMHSA-N 470.624 4.086 0 1 JIAF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3-c3nc4nonc4nc32)[C@@H]1c1ccc(F)cc1 587343473 CFVLLGBMGOTPBJ-KBMIEXCESA-N 452.401 4.141 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC(C)(C)C)CC(=O)c1cc(C)cc(N)c1O3 587401716 WRUTYNFSMGJYKM-AMRWXGPJSA-N 472.582 4.270 0 1 JIAF C/C=C(/NOC/C=C\Cl)[C@@H]1C(=O)C[C@H](C[C@H](C)SCC)c2cc3c(O)nc(O)nc3nc21 587562515 DEZBDNNVRHFLME-NQCQZDBASA-N 479.002 4.285 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3nn(-c4ccccc4)cc3O)c(=O)c3ccccc23)cc1OCC 587669698 MJCUIGFJICYDFS-UHFFFAOYSA-N 496.523 4.441 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587694812 ANFZFVKKTXUNQY-PRWKNARSSA-N 454.723 4.152 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2cnn(C)c2)N1 587761483 UTHFGMROZJEKHU-AUJRIZCKSA-N 481.410 4.281 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(N3CCC(O)CC3)nc2Cl)N1 587852820 NEZCHPAUBOMPQF-RFAUZJTJSA-N 460.800 4.283 0 1 JIAF COC(=O)[C@@H](N[P@](=O)(OCCN(C)c1cc(=O)oc2ccccc12)Oc1ccccc1)C(C)C 653699873 CEAOHHSATRVVNO-HUBRWUETSA-N 488.477 4.220 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)n1C 962720908 XOVNFIMNFDCAIR-OYHNWAKOSA-N 452.542 4.446 0 1 JIAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1Cn1cc(Cl)cn1 962967559 BKCZPDJEEVGBAS-OXJNMPFZSA-N 468.287 4.213 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12CCc1ccc(O)cc12 963066897 MBZCGAUEGAQUNY-BCQCSXDESA-N 478.545 4.061 0 1 JIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12CCc1ccc(O)cc12 963066899 MBZCGAUEGAQUNY-BERHBOFZSA-N 478.545 4.061 0 1 JIAF CCC=CCC=CCC=CCC=CCCCCC(=O)O[C@H](CO)CO[P@](=O)(O)OCCN 2356338304 SYKRNJVTCMUCGF-JOCHJYFZSA-N 473.547 4.348 0 1 JIAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)CCCCO)O3)O1 2356489288 RATUIXLLNKEXBB-NVQXNPDNSA-N 460.567 4.181 0 1 JIAF COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)Cn1ccc2cc(Br)ccc21 2356753963 SWFURVWNOVMIFN-TZIWHRDSSA-N 462.432 4.143 0 1 JIAF O=C1C[C@H]2C(C=Cc3ccc(O)cc3)=C[C@@]1(O)[C@@H](c1cc(O)cc(O)c1)[C@H]2c1ccc(O)cc1 2356783929 MPKRUEWLEIRQDO-VNNZRSTGSA-N 456.494 4.350 0 1 JIAF CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccc(F)cc1 95600082 WFTYRGCJNRYXNP-OAQYLSRUSA-N 469.601 4.300 0 3 JIAF CN(C)C(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 760618 YYPLLUWAMPSYMN-JTHBVZDNSA-N 466.578 4.077 0 1 JIAF COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1Cl 8597045 VOJQHQXZQDUOOC-UHFFFAOYSA-N 477.970 4.404 0 1 JIAF CN(CCCN1C(=O)CS[C@H]1c1ccc(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2 13799731 UPSTUJUEBPRYHQ-VWLOTQADSA-N 486.634 4.393 0 1 JIAF COc1ccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccccc4)cc3)C2)cc1 15671869 UCZHLMDAIQAZTB-KAYWLYCHSA-N 460.574 4.030 0 1 JIAF biogenic CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc1OC 16032725 SBNCKWKTWGGIEU-AJTFRIOCSA-N 475.589 4.306 0 1 JIAF biogenic CNc1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c(C)c1 26290306 QPXHZBJIVOTXDI-UHFFFAOYSA-N 456.300 4.343 0 1 JIAF CCCCCC[C@@H](CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O 26567248 QIUNVEBLUOXDKU-NRFANRHFSA-N 451.567 4.362 0 1 JIAF COC(=O)N(CCC(=O)O)C(=O)c1c(Br)ccc2c(C(F)(F)F)c(OC)ccc12 28376395 FSXUSCXQRAZQOH-UHFFFAOYSA-N 478.217 4.313 0 1 JIAF COc1cncc([C@H](CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1 28468166 AGSAJJWUDWLFCF-VWLOTQADSA-N 472.545 4.484 0 1 JIAF CN(CCc1ccccc1)C(=O)Cc1ccc(OCCCOc2ccc(CC(=O)O)cc2)cc1 28712392 BVLDGYFEULVSKK-UHFFFAOYSA-N 461.558 4.405 0 1 JIAF CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3=O)cc2)CC1 28870334 WIBPRLVSOCWAGO-UHFFFAOYSA-N 455.986 4.081 0 1 JIAF Cc1ccc([C@]2(C(=O)N[C@@H](Cc3ccc(-c4ccccc4O)cc3)C(=O)O)CCCO2)cc1C 29318648 RCBNMNQPHPCWME-CUBQBAPOSA-N 459.542 4.494 0 1 JIAF COc1ccc(-c2ccc(CNCc3ccccc3)cc2)cc1S(=O)(=O)NCCN1CCCC1 45202702 HYDCZCQYQAGZHS-UHFFFAOYSA-N 479.646 4.026 0 1 JIAF CN1CCC[C@@H]1CCNc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1 45371304 LNEBMXPUQKRAKB-HSZRJFAPSA-N 464.658 4.338 0 1 JIAF COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2ccc(CC(=O)O)n2)cc(OC)c1C 59720816 FLJHWICXDFFYEP-FNZWTVRRSA-N 452.551 4.209 0 1 JIAF COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C 66077084 BFRFMGINYAWFLS-UHFFFAOYSA-N 458.566 4.396 0 1 JIAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081412 ACIRQLYEFPNKIV-LJQANCHMSA-N 460.644 4.274 0 1 JIAF CC(=O)N1CCN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc(C)c3)n2)CC1 82145165 QNAWVHGDNHHGTG-UHFFFAOYSA-N 497.521 4.069 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)Cc2ccccc2OC)C1 82198879 SDSYURZOOABVNB-OFAXGOBFSA-N 456.558 4.040 0 1 JIAF CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 84671119 FBJQDUYQPYABBR-CCDWMCETSA-N 483.628 4.254 0 1 JIAF in-vitro COc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)ccc2c1 95585080 UIYPFRWLHXVHMZ-UHFFFAOYSA-N 476.583 4.168 0 1 JIAF C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95665173 SOHVPPIHHSDNMV-DPQCAWRDSA-N 493.604 4.013 0 1 JIAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C 95687966 MQFSDIHVRAKUPD-OHUGHZGNSA-N 467.610 4.155 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3)cc1 95878336 QWGSWNIXPCAJOK-ROSOWXQZSA-N 458.514 4.081 0 1 JIAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1 95902153 HYQMBLXITOJPAN-BBVYRSAVSA-N 487.556 4.032 0 1 JIAF COC(=O)c1cc(N)cc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)c1 101172152 BZWYMQWEVFHANV-UHFFFAOYSA-N 456.498 4.332 0 1 JIAF CC(C)(C)c1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(OC(F)(F)F)cc2)CC1 103254635 YCFZSDBRCFAZOV-FQEVSTJZSA-N 496.570 4.461 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@H]3C[C@H]3c3nc4ccccc4n3C)nc(C)n2)cc1OC 142987500 RVKRYCLIKMXLEO-VQTJNVASSA-N 495.587 4.440 0 1 JIAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1CCc1ccc(OC(F)(F)F)cc1 169701521 XIBHBFSTHYCWGV-UHFFFAOYSA-N 460.456 4.038 0 1 JIAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1nnc(N)s1 169722992 FGKQZCVROYASHL-BHYGNILZSA-N 476.393 4.299 0 1 JIAF C[C@]1(C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)CCN1C(=O)c1csc2ccccc12 205070080 OVYIQSHZTANALP-AREMUKBSSA-N 490.585 4.276 0 1 JIAF CCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2 299824797 BXXSYIZZTBLOES-GEBXHLAXSA-N 470.569 4.172 0 1 JIAF CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@H](C)[C@H](C(=O)OC)C(O)=C32)cc1OC 299886921 YAOSDEJVIOIVEI-PRPYNDMISA-N 471.550 4.499 0 1 JIAF O=c1sc2ccccc2n1CCCCCN1CCN(CCCn2c(=O)sc3ccccc32)CC1 473083449 OCWKWGCULJGPEI-UHFFFAOYSA-N 496.702 4.318 0 1 JIAF CS(=O)(=O)c1ccc(-c2cnn3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)cc23)cc1 473153544 BQDDSWFSIPPWHN-UHFFFAOYSA-N 452.557 4.008 0 1 JIAF COc1cc(-c2nc3cnccc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586994876 DLBHDMJDMOIAAO-UHFFFAOYSA-N 453.296 4.414 0 1 JIAF CN(C)S(=O)(=O)c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1 587019170 GVGLIBBDNMRGGC-UHFFFAOYSA-N 483.438 4.352 0 1 JIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCO3 587218895 LZZDCZLQVOUJHV-QGZVFWFLSA-N 467.522 4.424 0 1 JIAF COc1ccc([C@@]2(c3c(N)nc4n3CCC4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588408 QJBKULFFWOQZAT-AJTFRIOCSA-N 469.497 4.031 0 1 JIAF CCOC(=O)CCC[C@@]1(c2ccccc2Br)NCCc2ccc(C(=O)N(C)C)cc21 962921838 FERHXEDWKJTMOV-DEOSSOPVSA-N 473.411 4.274 0 1 JIAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1 1772633157 GBGXXLPKYDLGDN-LYGAQUJYSA-N 482.299 4.457 0 1 JIAF COc1cc(N(Cc2ccc(F)c(Cl)c2F)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772652072 LBXDHNIMLOJYEX-GJZGRUSLSA-N 450.869 4.342 0 1 JIAF CC(C)(O)c1ccccc1Oc1ccc(NC(=O)Cc2ccccc2Cl)cc1S(N)(=O)=O 1857598401 XUYWLNASVXFIEG-UHFFFAOYSA-N 474.966 4.188 0 1 JIAF Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Br)c3)N2S(C)(=O)=O)cc1 1857599609 OBJDJVVARZDLPX-OALUTQOASA-N 450.354 4.216 0 1 JIAF CC(C)[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O 1857744115 ZLBLDUHEUUQMNK-FMUOEFTRSA-N 464.606 4.301 0 1 JIAF C[C@@H]1C(=O)C[C@@H]2[C@H](O)CCC(C)(C)[C@@H]2C1=CC[C@@H]1[C@H](O)CC[C@@H]2OC(C)(C)[C@@H](O)CC[C@]21C 2356329258 ABGNAICVJIMFGN-OZZPJHPBSA-N 462.671 4.421 0 1 JIAF CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 776612 KDOGBESHOPEQQI-GGAORHGYSA-N 481.593 4.048 0 1 JIAF COc1c2c(c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c13)O[C@H](C(C)(C)O)[C@H]2O 13376311 PIVLHMBRCYLGSY-HOFKKMOUSA-N 472.493 4.265 0 1 JIAF biogenic COC(=O)C[C@H](CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccc(C(=N)N)c1 13776598 GKIMFPDOQSVZBN-FQEVSTJZSA-N 465.575 4.051 0 1 JIAF CCOC(=O)C1=C(C)N=C(C[S@](=O)c2ccccc2)/C(=C(/O)OCC)[C@H]1c1cccnc1 26376313 CNDMMIGXUBETTC-VRMBUAMZSA-N 454.548 4.071 0 1 JIAF COc1ccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c2c1OC 26475688 NKDCWAQDGIHANV-QARQZZDGSA-N 483.653 4.244 0 1 JIAF CCC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 27758992 HNHMOAQGJVBTST-FGZHOGPDSA-N 462.999 4.412 0 1 JIAF Cn1c2c(c3ccccc31)[C@@](C)(c1ccc(OCC(=O)O)cc1)c1cc(C(=O)O)sc1C2=O 40465803 NDBHOLBSROSAMP-VWLOTQADSA-N 461.495 4.300 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccc(F)cc3)cc2)cc1 45193620 BQHARTQPDBWKOY-UHFFFAOYSA-N 467.610 4.157 0 1 JIAF CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3F)cc(N3CCOCC3)nn12 64548606 RILVSDSEWPZKAB-UHFFFAOYSA-N 483.540 4.283 0 1 JIAF COc1cc(-c2nc3c(NCCCc4ccccc4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82179789 FGMALOFJYGGMQF-FQEVSTJZSA-N 459.550 4.431 0 1 JIAF COc1ccc(-c2cc3nc(-c4ccco4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1 95568002 QCRDADLEIHLDPU-UHFFFAOYSA-N 469.501 4.220 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95686849 JUZVPPUEGZDEJT-XXAUWVGASA-N 495.664 4.474 0 1 JIAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@H](C)CO2 95687532 QEKLYLLEAKQNJC-DFIYOIEZSA-N 467.610 4.041 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C 95690473 YEIJZPFIQUPCSE-RRQZXNHTSA-N 459.631 4.031 0 1 JIAF COc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)cc1 95874017 CQKYAAARFUOYLE-XEVVZDEMSA-N 470.613 4.356 0 1 JIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3C)cc1 95877638 KOVMOJPETKWACI-WBWMCNGVSA-N 472.541 4.105 0 1 JIAF C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95899531 SOHVPPIHHSDNMV-VRTJCWFZSA-N 493.604 4.013 0 1 JIAF COc1cc(/C=C/C(=O)N2[C@@H]3CC[C@@H]2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl 101059582 GRXAAIBPDTYJKW-VNYRZURBSA-N 471.960 4.335 0 1 JIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1ncccc1OC)CC2 144081906 LGYPXSKQQZEXHY-UHFFFAOYSA-N 492.547 4.440 0 1 JIAF CC(C)(C)n1c(-c2cc(Br)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21 169250649 HLMARNZNRRJDOA-UHFFFAOYSA-N 490.369 4.236 0 1 JIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(OC4CC4)cc3)c2)c2cncnc21 169707644 XLYXAEPONZEHPB-UHFFFAOYSA-N 455.518 4.361 0 1 JIAF Cc1ccc(-n2nc(C3CCN(C4CCC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204752082 XKOSHSPCFYDPMB-UHFFFAOYSA-N 455.566 4.208 0 1 JIAF CC(=O)OC/C=C(\C)CC[C@H]1C(C)=CC[C@H]2[C@@](C)(COC(=O)CCC(=O)O)C[C@H](O)C[C@]12C 238779423 VUCSNLWVUZEZFP-MNCXEXKESA-N 464.599 4.434 0 1 JIAF O=C(c1ccncc1)[C@@H]1C(=O)c2ccccc2[C@@H]1[C@]1(O)c2ccccc2C[C@@H]1[C@H](O)c1ccncc1 254074770 DPCWJOJSRMXKQG-IIPYVSHKSA-N 476.532 4.049 0 1 JIAF CC(=O)N1CCN(C(=O)c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2ccccc2F)CC1 299874152 AWZUGACSFLQDDN-ANNUPHGVSA-N 479.600 4.070 0 1 JIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c(Br)ccnc4[nH]3)CC2)cc1 586954799 ITSAUOVNQUAGNE-UHFFFAOYSA-N 463.401 4.412 0 1 JIAF COc1cc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2cc1F 586956675 RXYGGQVRWYARPX-UHFFFAOYSA-N 453.495 4.138 0 1 JIAF NC(=O)c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 587088245 KBZXATPVFREINT-IVBXAVHNSA-N 472.376 4.064 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cc(F)c(N)c(F)c5)[nH]c4c3)cc2)CC1 587135230 VXEIHAUNFFDMCF-UHFFFAOYSA-N 476.531 4.090 0 1 JIAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348438 WTIQQZVCEXPWKK-ZVOVDXHFSA-N 485.508 4.059 0 1 JIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547735 RCSZWBKSNIMQSG-JPYJTQIMSA-N 466.287 4.297 0 1 JIAF COC(=O)c1cc(Br)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1C 587678691 LFXAYZXNSLLZCH-VXJOIVPMSA-N 460.141 4.099 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1c(Br)c(C(F)(F)F)nn1C 587868304 JXLALQLVIDHSQO-UHFFFAOYSA-N 498.181 4.176 0 1 JIAF CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n([C@H](COc2cc(F)cc(F)c2)N=O)c1OCC 587945228 MBRQKDMSILMGED-GOSISDBHSA-N 498.479 4.190 0 1 JIAF COc1ccc2c(c1OC)[C@](c1ccccn1)([C@H]1CCSC1)N(C(=O)c1ccccc1N)CC2 963159051 PIUUNKYFEPCEJQ-UZTOHYMASA-N 475.614 4.376 0 1 JIAF COc1cc(C)c([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(OC)c1OC 963185860 QILUUQXNRZMIOD-WMLDXEAASA-N 459.848 4.381 0 1 JIAF Cc1ccc([C@]2(c3ccccc3CN3CC=CC3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963558073 ZOBGYRYSWFXIDS-ABYGYWHVSA-N 454.570 4.272 0 1 JIAF CON(C)C(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1 1772641928 IOUSANBRNKFWLP-UHFFFAOYSA-N 455.555 4.408 0 1 JIAF O=Cc1cc(Br)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1 1857546772 ADVDKVGMHHQFGQ-UHFFFAOYSA-N 484.306 4.008 0 1 JIAF CC(=O)N[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12 1857604293 FFQHMZDWSCNBIH-RQPJWTHUSA-N 452.639 4.480 0 1 JIAF FC1(F)CC[C@H](N=c2[nH]c(-c3cccc(Cl)n3)nc(=Nc3ccnc(C(F)(F)F)c3)[nH]2)C1 1857648048 GCDKECOSGNFZAP-NSHDSACASA-N 471.821 4.188 0 1 JIAF COc1ccc(C=CC(=O)Nc2cccc(C(=O)NC[C@H]3CCCN4CCCC[C@H]34)c2)cc1OC 2356487913 RAIXRCXCIRSNAA-ISKFKSNPSA-N 477.605 4.350 0 1 JIAF CC(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(COC(C)=O)[C@H]3CC[C@H]2[C@H](C)NC(C)=O)C1 2356546301 HBCZZWVCKJYYNF-ZVGGIHECSA-N 458.643 4.138 0 1 JIAF COC(=O)C(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356858353 SZDHRKMCESZUCV-ZGXRQOIKSA-N 462.671 4.483 0 1 JIAF COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NCC4CCC(C(=O)O)CC4)ccc23)cc1 2118037 SYEOCUOTXUJMEV-UHFFFAOYSA-N 479.529 4.163 0 3 JIAF biogenic COc1cccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cc2cccs2)c1 13151189 MNRFRAOJLRQORU-ZJSXRUAMSA-N 456.608 4.107 0 3 JIAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCc2cccc3ccccc23)C(=O)N1Cc1ccc(F)cc1 95599411 KEYOAJKTBKFDJN-QHCPKHFHSA-N 487.575 4.396 0 3 JIAF CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)cc1 790905 LCNYHOYDNLCSJT-RPWUZVMVSA-N 468.594 4.217 0 1 JIAF COc1cc([C@H]2CN3C(=O)CN(C(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 2129073 HFYOKIUYDALFIO-PIIWDFAUSA-N 475.589 4.404 0 1 JIAF biogenic CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 4051282 KUBPSBWPEJNMGO-ODGPQVTHSA-N 479.577 4.303 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 4154356 NKUUNFFAYAAFAD-RDGATRHJSA-N 464.518 4.146 0 1 JIAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 4211412 BINMFKAIFAKRRP-AOHZBQACSA-N 461.949 4.370 0 1 JIAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccccc1C 13777678 QKJGJPYSYJQOIN-MOCODALISA-N 455.558 4.123 0 1 JIAF CN1CCC[C@@H]1CCNC(=O)OC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 14166823 LCGHSPJRPTUKNI-RTWAWAEBSA-N 492.041 4.061 0 1 JIAF CCN1c2ncc(COc3ccccc3C(=O)OC)cc2C(=O)N(C)c2ccc(Cl)nc21 26817248 ZWJVDGMIFXYNLQ-UHFFFAOYSA-N 452.898 4.244 0 1 JIAF C[C@@]1(N)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2C(F)(F)F)C1 27524567 DIUIIYJAORFFGZ-OAQYLSRUSA-N 485.384 4.053 0 1 JIAF CC(C)COc1nc2ccc([C@@H](C)O)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29547932 HYRGSPBDQNVQAV-GOSISDBHSA-N 496.571 4.221 0 1 JIAF CN(C)[C@@H]1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccc(F)c(F)c2F)C1 95552829 BYYSKUBHHAVRPY-GFCCVEGCSA-N 487.341 4.477 0 1 JIAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C 95690555 QPDYUGYUVJBCGY-CEYNDMKZSA-N 485.600 4.294 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 95867090 ICWDWFFDSRPFBF-LLJLJFOGSA-N 496.583 4.172 0 1 JIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCN(C)c2ccc(CC(C)(C)C)cc21 96282248 KDTHVKZRTLUNNC-KYPHJKQUSA-N 473.608 4.132 0 1 JIAF CN(C)C(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1 146884014 YJDDNHOYXFIQQM-UHFFFAOYSA-N 475.593 4.264 0 1 JIAF CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)s4)c3)sc2C1 167962865 KMUVLUVUPGWIHJ-UHFFFAOYSA-N 489.626 4.437 0 1 JIAF CCC/C=C/C[C@@H]1C/C=C\C=C(C)\C=C/C=C\[C@@H](O)C[C@@H](O)[C@@H](O)/C=C\C=C/C=C\C(=O)N1 169369708 VMKRIAILWBEBLR-LLMQRIKESA-N 453.623 4.378 0 1 JIAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3cccnc3OCCCO)cc2)cs1 169696671 LEFRMCCOAKONPL-PKTZIBPZSA-N 492.597 4.378 0 1 JIAF OCCOc1cc(CC2CCN(CCc3ccc4c(c3)[C@@H](O)CCO4)CC2)ccc1Br 169703920 HZCQCGLFELVCGS-QHCPKHFHSA-N 490.438 4.133 0 1 JIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)C3CC3)no2)cc1C#N 198817814 AOQJMKFJCICUNO-NRFANRHFSA-N 464.547 4.132 0 1 JIAF CC(=O)N1CCc2c(c(-c3cccc(OC(F)(F)F)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1 206888044 GWEUNYROAQYZGX-FYYLOGMGSA-N 493.432 4.138 0 1 JIAF Nc1ncnc(N2CCN([C@@H](CN3CCCCC3)c3ccc(F)cc3)CC2)c1-c1ccc(F)cc1 218672426 CKOVQFRNHWIDIS-DEOSSOPVSA-N 478.591 4.353 0 1 JIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1 224426794 LHAHFJNZQUVOAL-QGZVFWFLSA-N 460.868 4.135 0 1 JIAF CCCCCN(C)C(=O)c1coc([C@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@H]3CC[C@H]2O3)n1 261099302 FYKCCCZUJJEMQA-YJRNTSOCSA-N 454.567 4.458 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299879920 LLWIHOCGAFXFMX-IKXPAAKRSA-N 454.542 4.164 0 1 JIAF Cc1c(Cl)ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12 586943991 MABHVBYJYZSPTH-UHFFFAOYSA-N 481.405 4.136 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C)c(Cl)cc3[nH]2)cc1 586952496 GZMDGYMTQSELKC-IBGZPJMESA-N 479.002 4.377 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)C[C@H]2CCCC[C@H]21 586957737 DRZIQKPGGVDVFL-HBGVWJBISA-N 453.564 4.419 0 1 JIAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1OC 587058622 YAXKTNMULXYXGL-UHFFFAOYSA-N 478.892 4.484 0 1 JIAF O=S(=O)(c1ccc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc2c1)N1CCOCC1 587083297 MRDOWJFZAOZORB-UHFFFAOYSA-N 463.346 4.106 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3C[C@@H]3C(F)(F)F)nc1-2 587092924 IKDDQWGKSZHEFR-STQMWFEESA-N 468.418 4.152 0 1 JIAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)[C@@H]2CCCO[C@H]2C1(C)C 587240511 UZJHPANBGOGTAX-YUIDMOPBSA-N 494.596 4.177 0 1 JIAF CCOC(=O)/C=C1/SCC(=O)N1Cc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1OC 587359120 GTMDFLGYLIHXPB-ZMOGYAJESA-N 460.555 4.489 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N2CCC(C(=O)O)CC2)(C(F)(F)F)N1 587705105 LPEKOXNKLIEFTM-MHOMLUJESA-N 465.285 4.190 0 1 JIAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC)N[C@@H](C)Cc1ccc(F)c(Br)c13 587769292 AGFMYWDHRFBTOW-YEOIHQLPSA-N 497.405 4.138 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(n2)OCCN3C(=O)C(C)(C)C)N1 587776305 XEIZDAYRANDOEB-CWTRNNRKSA-N 462.363 4.378 0 1 JIAF COC(=O)C(=O)C[C@]1(c2cc3ccccc3o2)N[C@H](C)Cc2cc(Br)c(F)cc21 587826943 HDHRKAWXSWCWNX-IPQOISQHSA-N 460.299 4.244 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3c(c2)OCCCO3)N1 587835520 PGPAZUDPLZSUOS-XMHCIUCPSA-N 464.331 4.392 0 1 JIAF Cn1cc(-c2ccc(COc3ccccc3-c3cc(=O)n([C@H]4CCCC[C@@H]4O)cn3)cc2)cn1 653699908 LLWQMJIACVELIS-DQEYMECFSA-N 456.546 4.366 0 1 JIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)C(Br)=COc1ccccc12 962705218 VDSQLRAYPXHBLH-KSSFIOAISA-N 458.205 4.316 0 1 JIAF COc1cccc([C@@]2(CCCCCCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1OC 963017141 BMBANOWDVFTIGO-CLYVBNDRSA-N 466.578 4.426 0 1 JIAF O=C1Oc2ccccc2C(=O)[C@@H]1C[C@@H]1C(=O)Oc2ccccc2[C@]12c1c(F)cccc1C[C@H]1CCCN12 963097145 FKODPIKQEUMKHF-ROIHJTEQSA-N 497.522 4.433 0 1 JIAF COc1cc2c(cc1OC)C1(CC3(CN(C(=O)OC(C)(C)C)C3)C1)N(C(=O)c1ccccc1N)CC2 963147714 RQWLWZFLICJUEN-UHFFFAOYSA-N 493.604 4.211 0 1 JIAF Cc1cnn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c1 1857768089 GPLYJCNNOWRSTC-ZJSXRUAMSA-N 473.621 4.447 0 1 JIAF CCCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2[nH]c(=Nc3ccccn3)sc2n1 1857769391 YKGXWUVKCNWIDC-UHFFFAOYSA-N 487.655 4.206 0 1 JIAF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356434139 GYXZBAQIPOBGIJ-HHYPOLSESA-N 456.623 4.366 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]12C)C(C)(C)O3 2356616313 WDSYWOBYNHCLFJ-DZTUGPHZSA-N 484.589 4.479 0 1 JIAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 2356846288 OMKONBUONGHBFR-YZUZCNPQSA-N 484.616 4.382 0 1 JIAF Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 34903763 SGQXKFZQXBHPJR-DHLKQENFSA-N 479.577 4.383 0 3 JIAF Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccco2)n1 906951 CJHBEXUZLRNZIZ-UHFFFAOYSA-N 466.592 4.349 0 1 JIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)cc1OC 4079559 CSPNOPKYYDKRET-ILBGXUMGSA-N 479.602 4.282 0 1 JIAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4080914 NLWXUUIDWUPWJR-JTHBVZDNSA-N 460.981 4.095 0 1 JIAF COc1cc(OC)c(OS(=O)(=O)NC(=O)Oc2c(C(C)C)cccc2C(C)C)c(OC)c1 13747595 ROEFCHMKFOJZBQ-UHFFFAOYSA-N 467.540 4.371 0 1 JIAF COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(OC)c3)N2C1=O 15956251 GMLROMJNDMVNMR-NOZRDPDXSA-N 481.508 4.446 0 1 JIAF biogenic CCC(CC)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1 25200497 NCSFAHJYZOBXEW-DENIHFKCSA-N 453.970 4.485 0 1 JIAF biogenic COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccccc2)cc1 28524138 CDEOHGORVINGIT-AREMUKBSSA-N 490.600 4.203 0 1 JIAF C[C@@]1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O 29248364 QJJHAAPWLZCIHS-SANMLTNESA-N 480.609 4.054 0 1 JIAF CCN(CC)C[C@H]1CCCCN1CC(=O)N1c2cc(Cl)ccc2C(=O)Nc2cccnc21 29416574 PGBFOEXPMAAGPS-GOSISDBHSA-N 455.990 4.162 0 1 JIAF CCCC(=O)N1CC[C@H](NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1 35242594 LSBLBSMFNCZRSR-IBGZPJMESA-N 479.602 4.080 0 1 JIAF CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1 43011740 CUVPHTNYBJWIHA-UHFFFAOYSA-N 479.470 4.493 0 1 JIAF CN(C)C(C)(C)COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82086217 ZTWSWDMTPFNDMT-NRFANRHFSA-N 496.633 4.085 0 1 JIAF COc1cc(-c2nc3c(NCCc4ccccc4F)ncnc3n2C[C@@H]2CCCO2)ccc1O 82180607 PBWHZXHVWRKWQJ-SFHVURJKSA-N 463.513 4.180 0 1 JIAF CN(C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12)C1CC1 84742545 DLSGITVPPHJBFA-IBGZPJMESA-N 460.590 4.370 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688808 YNBGRPLIUXSJPN-UMEGOILYSA-N 467.610 4.041 0 1 JIAF O=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95878047 SEAGFEYHSCHACE-CTUHWIOQSA-N 456.514 4.170 0 1 JIAF CC(C)(C)n1nnnc1[C@@H](NCc1ccccc1)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1 96909669 JUTJXRNPWUJZRV-BJKOFHAPSA-N 467.577 4.161 0 1 JIAF COc1ccc2[nH]cc(C3=CCN(CCN4C(=O)C[C@H](c5c[nH]c6ccccc56)C4=O)CC3)c2c1 96909818 MDLSLMVDULSCJQ-JOCHJYFZSA-N 468.557 4.290 0 1 JIAF CCCC1(N2CCN(c3cc4c(cn3)C(=O)c3c([nH]c5cc(C(N)=O)ccc35)C4(C)C)CC2)CCC1 114803190 XGTZYWSONBAOIL-UHFFFAOYSA-N 485.632 4.377 0 1 JIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1Cc1ccccc1)CC2 143033691 HOCOYCKHUZYKFZ-UHFFFAOYSA-N 495.631 4.071 0 1 JIAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1ccnn1 149249026 TXTDGNUYTBBPSP-TXXIPVIYSA-N 495.559 4.409 0 1 JIAF NC(=O)c1c(NC(=O)c2nc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2 169353444 SXPZIMYBDLHEHV-UHFFFAOYSA-N 486.479 4.102 0 1 JIAF O=C1c2ccccc2[C@@](N[C@H](CO)[C@@H](O)c2ccccc2)(c2ccccc2)N1Cc1ccccc1 169354760 JAWSNXONTCNKDG-OYKXOOMRSA-N 464.565 4.228 0 1 JIAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3CC(=O)N(C)C)cc2)o1 169696386 XKPPCNRXBMEQOW-UIOOFZCWSA-N 486.568 4.384 0 1 JIAF CNC(=O)CCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696540 FUCYCVHNNUTESR-UIOOFZCWSA-N 486.568 4.432 0 1 JIAF C[C@@H]1C(=O)NC(=O)[C@]12Cc1cc3ccc(CN4CCC(Cc5ccccc5)CC4)nc3cc1C2 169703618 WQFCJGGOCKSKQC-XBBWARJSSA-N 453.586 4.067 0 1 JIAF NC1=N[C@@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1c2cc(Cl)nc1F 205155016 SYHFJIGWOKCFAB-NRFANRHFSA-N 474.279 4.259 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)C1Cc2ccccc2C1 206934902 OYYMVCPMXSVPHD-JOCHJYFZSA-N 468.962 4.149 0 1 JIAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@H]2[C@H](c2ccc(F)cc2)N[C@H]1c1ccc(F)cc1 253951212 IJZZBUGQGOAEAR-MLCQCVOFSA-N 484.572 4.465 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 299874400 BINMFKAIFAKRRP-FIXSFTCYSA-N 461.949 4.370 0 1 JIAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cccc3ccccc23)C1 299875279 CSIYJQGWXFBKLK-QFZRFWILSA-N 461.949 4.322 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc(CS(=O)(=O)c5ccc(OC)cc5)[nH]c4c3)o2)cc1 586920266 GTIONBCFYXXUDI-UHFFFAOYSA-N 476.514 4.271 0 1 JIAF CCCCOc1cc2nc(CCc3ccc(S(=O)(=O)NC)cc3)[nH]c2cc1Br 586946865 QTISVYHHEMFRMW-UHFFFAOYSA-N 466.401 4.198 0 1 JIAF CCCOc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2cc1Br 586946951 WPQOQHXPHWRTSX-HNNXBMFYSA-N 494.411 4.239 0 1 JIAF O=C(c1ccc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c2c1)N1CCN(CCO)CC1 586975429 CNDWEFBPYNPSMP-UHFFFAOYSA-N 498.208 4.049 0 1 JIAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587181940 IVLZUHIFEJENOB-ZETCQYMHSA-N 471.171 4.331 0 1 JIAF CC[C@@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360444 NOKKEHLPEZQCHP-ZCYQVOJMSA-N 486.565 4.054 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccco1)[C@@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587456634 WPOYNOQYFSNZIT-UGBUVIIHSA-N 458.466 4.386 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](C(=O)O)Oc3ccc(Br)cc32)N1 587688074 WFNIDGXVELNZFE-BJBLRFPOSA-N 485.147 4.364 0 1 JIAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OCc1ccccc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587799154 ANVIUHSMPGLXJJ-SWLSSDSJSA-N 490.369 4.260 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)N1 587846744 RGAYWTXCYCJJBT-JLCFBVMHSA-N 499.413 4.462 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2csc(-c3cccc(I)c3)n2)cc1 587923969 VLYGANCELNKOSG-UHFFFAOYSA-N 456.330 4.453 0 1 JIAF O=C(Nc1ccc(Br)cc1)C1CCC(CNS(=O)(=O)c2cccs2)CC1 618006357 VJRWWUZEANHELF-UHFFFAOYSA-N 457.415 4.234 0 1 JIAF Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)CCn2cnc3ccccc32)n1 618017175 HMBJNKRBZQFQNU-HSZRJFAPSA-N 484.560 4.170 0 1 JIAF CC(=O)c1ccc2c(c1)[C@H](c1ccc([C@H](C)C(=O)O)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636149 PERIZANFURHWRU-RWGOJESNSA-N 467.518 4.413 0 1 JIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3nc(-c4ccc5c(c4)OCCO5)cs3)N12 962675712 YBQQDBMKVJXZFQ-BKMJKUGQSA-N 473.554 4.318 0 1 JIAF COc1cc(OC)cc([C@]2(c3cnccc3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962971265 HLSNVLRCBGKCBX-GBXCKJPGSA-N 474.891 4.230 0 1 JIAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(OC(F)F)cc1 1772589767 RTDKQGYWDLVPDB-PMACEKPBSA-N 452.448 4.219 0 1 JIAF COc1ccc(C(=O)Cn2c[n+](Cc3c4c(cc5c3OCC5)OCC4)c3cc(C)c(C)cc32)cc1 1772605746 ZUCIPGLGBAIEFJ-UHFFFAOYSA-N 469.561 4.355 0 1 JIAF COc1cc(C(=O)NC2CCCCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C 1857754161 IRCDNPBWELYZBD-QGZVFWFLSA-N 492.624 4.405 0 1 JIAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@@]1(C)CCS(=O)(=O)C1 2356414695 NYPCRFHMHFKWCV-KXEAFHOWSA-N 469.688 4.113 0 1 JIAF COc1ccc([C@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2C(=O)c2cccs2)cc1 61923145 YINQEOZMVIHPFU-DNVJHFABSA-N 478.549 4.344 0 3 JIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)cc(OC)c1 768992 SFTOBNLYEFOELY-GGAORHGYSA-N 454.910 4.401 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCN(CC)CC)c1 4152505 AYSYRTIRRVKIGZ-ZCYQVOJMSA-N 453.583 4.034 0 1 JIAF O=c1ccc(-n2cnc3ccccc32)nn1CCCCCN1CCN(c2ccccc2Cl)CC1 13475436 IABRLDFASHDXTK-UHFFFAOYSA-N 477.012 4.228 0 1 JIAF CC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1 29041138 GTBDPLQUZHAUNN-NPAAKHOSSA-N 497.083 4.357 0 1 JIAF O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCCCCC3)cc2c1=O)NCC1CC1 58582947 YREYEYHEYWEJAE-UHFFFAOYSA-N 488.632 4.235 0 1 JIAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](Cc4ccc(Cl)cc4)CC(C)(C)N)CC3)c21 66058892 IBHZHALPFRCFPT-FUHWJXTLSA-N 474.074 4.073 0 1 JIAF O=C(N[C@H](CSCc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2cccs2)n1 82084506 JZSHWPLZYASUGR-LJQANCHMSA-N 467.572 4.344 0 1 JIAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(Cl)cc1)NC[C@@H]1CCCO1 100705740 ZOKLNOHMVVEPGT-INIZCTEOSA-N 468.966 4.272 0 1 JIAF Cn1cnc(S(=O)(=O)NC[C@H]2CC[C@H](Nc3nc4c(s3)CCSc3ccccc3-4)CC2)c1 101444555 RDZDUCYYNHXVJR-IYBDPMFKSA-N 489.692 4.141 0 1 JIAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)cc1 142959615 BMPMLBTVBYCDGJ-KPKJPENVSA-N 463.437 4.433 0 1 JIAF CCc1ncc(Cc2cnc3ccc(N(C)S(C)(=O)=O)cc3c2)c2cc(OC)c(OC)cc12 148612363 DXVQLENKNCYPNI-UHFFFAOYSA-N 465.575 4.349 0 1 JIAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169695919 RHNRIPQNWYXXNY-GOTSBHOMSA-N 476.529 4.174 0 1 JIAF Cc1cc(CN2CCCC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O 169711416 KEHYIFAEEMHXNM-UHFFFAOYSA-N 496.405 4.372 0 1 JIAF CC(C)OC(=O)[C@H]1[C@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@H]1N2CCF 169983086 YSSRHJJPMMULOU-COTVAHSGSA-N 482.228 4.089 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](Oc5cccc(F)c5)(C(N)=O)C4)cc23)ccn1 200809824 MIQDWDKHYXIQQE-DCFHFQCYSA-N 487.535 4.048 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc(/C=C/c3ccc4ncccc4n3)nc(C)n2)cc1OC 205309300 JBIDGEYYHMGOHG-CMDGGOBGSA-N 479.544 4.396 0 1 JIAF CC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1 205466299 ZRUBUGWQCLUALV-UHFFFAOYSA-N 488.635 4.207 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cccnc2SC)C1 299873628 ACHCJBZQMFJWRA-CJBPLUAASA-N 473.683 4.390 0 1 JIAF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5cncnc5[nH]4)c3)cc2)c1 586880113 MVMYCNPWAGWDRO-UHFFFAOYSA-N 480.436 4.449 0 1 JIAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(-n5cnnn5)cc4[nH]3)c(=O)oc2c1C 586917522 HBHBNSLJJKFNHZ-UHFFFAOYSA-N 456.506 4.198 0 1 JIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)cnc(Br)c2[nH]1 586935573 FIFJQYZJKSJDAF-LBPRGKRZSA-N 461.744 4.189 0 1 JIAF COC(=O)c1cc(Br)c2[nH]c(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](C)N4)nc2c1 587124510 AYMMQOWVSCBIKH-MADCSZMMSA-N 458.238 4.283 0 1 JIAF O=C1CCc2cc3nc(-c4ccccc4NS(=O)(=O)c4cc(F)ccc4F)[nH]c3cc2N1 587141096 LDYIXRCQVILGPU-UHFFFAOYSA-N 454.458 4.194 0 1 JIAF Nc1nc(O)c2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2n1 587221682 HDMBLLVMCDLJHQ-OAQYLSRUSA-N 478.512 4.269 0 1 JIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c(Br)ccc(Br)c2[nH]1 587232520 YJFOFZSTRZTCGL-MNOVXSKESA-N 459.182 4.124 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3 587461315 MEKNNEUOJODUSI-NYHFZMIOSA-N 463.408 4.057 0 1 JIAF CCn1cc(I)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587730119 FNEQHENJVYEAOK-FVMDXXJSSA-N 478.147 4.207 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587732464 NEGGYGGKPUEEFX-XUSGNXJCSA-N 452.295 4.027 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C[C@H]3COC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587768581 KVOMXLTUGXJALX-IXZKESODSA-N 455.368 4.116 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832338 BMOIJSZZEHGZAP-GTJPDFRWSA-N 450.304 4.002 0 1 JIAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587949034 MQQSYNNZOSQLFJ-ULYRPOKDSA-N 455.580 4.495 0 1 JIAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc(Br)c1 653857488 GFAAYYOIGDJUPJ-UHFFFAOYSA-N 465.731 4.330 0 1 JIAF Cc1cc([C@@]2(CN3CCCCC3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc(C)c1O 962649604 XYYINDQGXPHQLF-VMPREFPWSA-N 473.617 4.385 0 1 JIAF CCOC(=O)C(Br)(Br)[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962723032 ZRJCCMRKVCAIAK-YVEFUNNKSA-N 495.252 4.454 0 1 JIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](CC2OCCO2)(c2ccc(F)cc2)N1 963188957 UTBSFTIVWPMYFK-FXAWDEMLSA-N 459.823 4.103 0 1 JIAF CNC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CCC[C@H](O)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772577191 YXNGTDRFLLPBOY-XWFZLUIHSA-N 498.002 4.227 0 1 JIAF Nc1ncc([C@H]2CC[C@@H](O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772597655 ZUVQNYOUJAZQOR-JVJLVOBOSA-N 484.959 4.000 0 1 JIAF C[C@H]1CN(c2ccnc3ccc(Cl)cc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 1857594640 FOSTYKKTKUKLAY-ZFWWWQNUSA-N 478.906 4.003 0 1 JIAF C=CS(=O)(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC 1857602235 NVUJXWFGVYLCPH-UHFFFAOYSA-N 466.922 4.466 0 1 JIAF COc1ccc(/C=C/C(=O)NCc2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)cc1OC 1857606231 ZCEDXAVNAOSUSF-FMIVXFBMSA-N 477.561 4.336 0 1 JIAF CCOc1ccc(Br)cc1[C@@H](C)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1857746024 SJKUGCBCWGEABA-LLVKDONJSA-N 461.765 4.250 0 1 JIAF Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ncnc5c4ccn5C)cc3)c(C)cc2=O)cc1 1857752609 GMJOXFGJSUMBHS-UHFFFAOYSA-N 466.501 4.176 0 1 JIAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N1C[C@@H]2CN(Cc3c[nH]c4ccc(Cl)cc34)C[C@H]2C1 1857752867 VSYAAFJHDSVRBY-BSRJHKFKSA-N 496.442 4.416 0 1 JIAF CN(C)CCCC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@H]3C=CC=C[C@H]3C2=O)cc1 1857764751 RIOXJLINKCUVLS-BJKOFHAPSA-N 460.553 4.211 0 1 JIAF CCn1cc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C(=O)NCC(C)(C)C 1857773942 NZQLHGWSZUAZJN-QFIPXVFZSA-N 458.643 4.430 0 1 JIAF CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@@]6(C)O[C@@]43CC[C@H]65)C2)O[C@@H](C)[C@@H]1N 2356392257 WBFUKUDNJLPCFA-MFQVQGLESA-N 475.670 4.387 0 1 JIAF CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]21C 2356720242 UQWPDCZUALDLKH-WQSMWVCRSA-N 452.591 4.466 0 1 JIAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@H](CC(=O)NCc2ccco2)C1 61923432 YBKVDOJZUHEONU-NRFANRHFSA-N 455.599 4.167 0 3 JIAF COC(=O)c1cc(CNC(=O)c2ccc3ccccc3n2)cc(NC(=O)c2cccc(OC)c2)c1 12022144 JWPUVXSLAGTHJG-UHFFFAOYSA-N 469.497 4.212 0 1 JIAF O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CC2CCCCC2)on1)NCc1ccc2c(c1)OCO2 12482349 RHVIHJULKLZQMH-SFTDATJTSA-N 453.583 4.001 0 1 JIAF biogenic CCOC(=O)CN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21 13732596 UCQCEIZNVJVIKL-XMMPIXPASA-N 490.947 4.235 0 1 JIAF COc1c(C(=O)NCCN2CCN(c3ccc(C)cc3)CC2)cc(Br)c2ccccc12 13761266 IBGMJKNDQYWIAZ-UHFFFAOYSA-N 482.422 4.471 0 1 JIAF Cc1cc(O)c2c(c1)Cc1ccc([C@]3(O)c4cccc(O)c4C(=O)c4c(O)cc(C)cc43)c(O)c1C2=O 14641520 FQSPXURLGCEPEK-SSEXGKCCSA-N 494.499 4.090 0 1 JIAF biogenic CCN(CC)CC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 28357871 YDJACBDTHCTAMI-YGKZAACZSA-N 496.098 4.154 0 1 JIAF CCO/C(O)=C1\C(COCCN)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(C(F)(F)F)c1Cl 29410092 YMFKIESLDFPEBQ-TXCMAPRMSA-N 476.879 4.125 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c3ccccc23)CC1 35242534 LLEHETDEZNVDGI-UHFFFAOYSA-N 497.592 4.301 0 1 JIAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)CC3CCCC3)c3ccccc23)CC1 35242630 LMALLKDAYQZLAW-UHFFFAOYSA-N 485.650 4.428 0 1 JIAF COc1cc(OC)cc([C@@H]2C3=C(CN(C(=O)OC(C)(C)C)C3=O)Nc3cc4c(cc32)OCO4)c1 42878172 DJMAQRDEJIXWCS-NRFANRHFSA-N 466.490 4.021 0 1 JIAF Cc1cc(C)cc(Sc2c(Cn3nc(C)nc3C)c(C)[nH]c(=O)c2I)c1 45284369 UXSXDFPZFSVZCH-UHFFFAOYSA-N 480.375 4.313 0 1 JIAF Cn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)cc1 45302748 YNTVWBVCGTWFQS-UHFFFAOYSA-N 468.536 4.289 0 1 JIAF CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOC(C)(C)C5)C[C@]4(C)[C@H]3CC[C@]12C 58617405 WAGYXMQNJQMWRV-MFWQBBNNSA-N 489.697 4.228 0 1 JIAF CCCC[C@@H](CC)CNc1nc(NCCCN2CCN(C)CC2)nc2cc(OC)c(OC)cc12 82128255 UMPSBJIEZJUJLY-HXUWFJFHSA-N 472.678 4.325 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95679556 JEKSAMHSLKWTTI-XHNVNVPESA-N 471.642 4.031 0 1 JIAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688250 GXVYAWRPGJOMAV-HHJKRLRDSA-N 485.600 4.180 0 1 JIAF COc1ccc([C@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@H](C)C(=O)N2)c(OC)c1 100085182 PLLQGFFROYVUEK-GRVITYPNSA-N 452.551 4.139 0 1 JIAF CN1C[C@@H]2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)C[C@H]2C1 114710517 YKWXVOJGNRDAPL-FGZHOGPDSA-N 463.670 4.144 0 1 JIAF COc1ccc(-c2ocnc2C(=O)Nc2cnn(CCn3ccc4cc(OC)c(OC)cc43)c2)cc1 201564909 HSZGBSRLVWCOED-UHFFFAOYSA-N 487.516 4.471 0 1 JIAF Cc1cnc(CNC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(C)c3[nH]2)s1 205652570 FMLDSZCWKVCUKE-UHFFFAOYSA-N 458.551 4.105 0 1 JIAF CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1ccccn1)[C@@H](C)CC)N(O)C=O 206830891 WMZZMPLMDHHRPU-SQMWVJLWSA-N 460.619 4.154 0 1 JIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(OCC(F)(F)F)cc1 220207853 XSXHNIKTAFIIGN-UHFFFAOYSA-N 471.482 4.416 0 1 JIAF CCCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@@H]1O[C@@]12C 238762197 UYJXITOMVPCXHI-IGJWBHTRSA-N 460.567 4.186 0 1 JIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(F)c(F)c2)[C@@]12C(=O)Nc1ccc(F)cc12 299849298 FWMMQBNRSQTCTC-OTNCWRBYSA-N 468.431 4.419 0 1 JIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299881554 OENVZUYCCMFAAL-LIKDZFNVSA-N 468.594 4.438 0 1 JIAF CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Cc4ccccc4)nn3)cc2)CC1 473108221 LGZBYUKKHXYCMF-UHFFFAOYSA-N 458.606 4.180 0 1 JIAF O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(C(=O)Nc2ccccc2)CC1 473144774 DFHYYUOTBAUYHX-XMMPIXPASA-N 458.558 4.008 0 1 JIAF CCc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 586942161 BLZZVWAMDALHSQ-UHFFFAOYSA-N 487.217 4.171 0 1 JIAF CC(=O)N[C@@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)c1ccc(Br)cc1 586986006 UBLGNBIVJRUVGX-AWEZNQCLSA-N 481.144 4.206 0 1 JIAF O=C(O)CCC(=O)NC[C@@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330199 FYQWKLKKPGHKOU-AHWVRZQESA-N 499.441 4.045 0 1 JIAF CCOC(=O)C(C(=O)OCC)[C@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349060 PCPDTVGYNHCTFV-CJFMBICVSA-N 458.482 4.027 0 1 JIAF CCOC(=O)[C@@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361533 ZGVQSSASZXGNMN-BVAGGSTKSA-N 464.445 4.120 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1=C(c3ccc(Br)cc3)N3CCN=C3S1)O2 587412871 DIXFULNFQDWQEN-KRWDZBQOSA-N 456.365 4.461 0 1 JIAF COc1cc2c3c(c1)O[C@](c1ccccc1-c1ccccc1)([C@@H](CCCN)C(=O)O)[C@@H](C2)C3=O 587431990 IZHUHQACRLSMQI-UXWDXCIHSA-N 457.526 4.445 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587834219 KFIQAWNNWHTBKF-DMZKTXOQSA-N 464.331 4.392 0 1 JIAF COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccccc4)CC3)c2c1 653775417 SWKXIDUZBHFSRB-UHFFFAOYSA-N 469.589 4.318 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@]3(C2)c2ccccc2C[C@]2(C4CCC4)C(=O)NC(=O)N23)C1 962643182 PISYIZHFCZDBPO-VJGNERBWSA-N 465.594 4.340 0 1 JIAF Cc1cc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc(C)c1OCC(=O)NCC(F)(F)F 962767664 PYAOSQDBRQQSST-MJGOQNOKSA-N 488.428 4.096 0 1 JIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)(c2ccccc2)N1 962897570 KYVOAJNLRRIAPW-URXFXBBRSA-N 497.452 4.041 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2ccc(C3OCCO3)cc2)(c2cc(F)cc(F)c2)N1 963237354 XQCQRPXBSOJNGL-LBNVMWSVSA-N 488.490 4.449 0 1 JIAF COc1cc2c(cc1OC)[C@H]([C@H](OC)C(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808883 URJHNQYBYYRLAC-ILBGXUMGSA-N 450.535 4.165 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(CCC(=O)O)c3ccccn3)nc(Cl)nc21 963915378 MOZSXNTVUZCVIT-RUZDIDTESA-N 492.967 4.332 0 1 JIAF CC(=O)Nc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 1772602769 YACLQSNMGNCXRB-UHFFFAOYSA-N 487.604 4.384 0 1 JIAF CCN(CC)CCCN=c1[nH]c(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12 1857560018 FAEJXIFGBQXILD-NTEUORMPSA-N 473.042 4.423 0 1 JIAF COc1ccc(CCN2CCC(N=c3[nH]c(=NCc4ccc(F)cc4)[nH]c4ccccc34)CC2)cc1 1857569211 WODYNOGIJLNICI-UHFFFAOYSA-N 485.607 4.352 0 1 JIAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NCc1ccc(Cl)cc1 1857766861 BGLKHWDFVMJRAH-TXFWVUOCSA-N 470.956 4.239 0 1 JIAF CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)[C@H](OC(C)=O)[C@H]1O 2356555388 SKAKJPNQCVOEEY-ZKEZBTQMSA-N 492.653 4.405 0 1 JIAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)CC[C@H]([C@@H]2C[C@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@]1(C)C[C@@H]3O 2356867727 WVARVCUKYGNGBL-VRAJKFIJSA-N 496.644 4.401 0 1 JIAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC 772561 BGEDQRMELZEDPE-GMAHTHKFSA-N 495.963 4.356 0 1 JIAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 1823868 AJCSMKLQIMMORL-RBUKOAKNSA-N 453.292 4.210 0 1 JIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4204579 DFADNIBZNJGECG-CWDLOFLHSA-N 471.557 4.115 0 1 JIAF CCNC(=O)Nc1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1 13487922 GQKNIAQETLRCON-KRWDZBQOSA-N 494.445 4.434 0 1 JIAF CN(CCS[C@H]1c2ccccc2COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ccccc1 13726968 GODBHXSVNOESLI-QHCPKHFHSA-N 469.584 4.421 0 1 JIAF COC(=O)[C@@H](C(=O)C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2nc1O 17216087 ITBXDEYYSLVXDZ-QGZVFWFLSA-N 469.925 4.059 0 1 JIAF CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 17324429 WEEZXTYSZCCMIM-QXLMEFJZSA-N 463.574 4.073 0 1 JIAF N[C@H](CC1CCCCC1)[P@](=O)(O)C/C(=C/c1ccc(I)cc1)C(=O)O 27108741 GPCWOYHBFZZYKD-MJSCBBHESA-N 477.279 4.285 0 1 JIAF Cc1cccc(NCN[C@@H]2N=C(c3nccs3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 27656471 JDYKYAAEGHKWPH-HSZRJFAPSA-N 475.618 4.236 0 1 JIAF N=C(c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1 28231466 CWEIGYKXFPMECB-UHFFFAOYSA-N 463.904 4.281 0 1 JIAF COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CC(c3ccccc3)=NO2)C(=O)O)cc1 34883445 SOWGXKMKRWSXBM-KMRXNPHXSA-N 488.540 4.066 0 1 JIAF CSC[C@@H]1O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 38142726 HGJSCSCASKLPGW-JONQDZQNSA-N 467.758 4.120 0 1 JIAF O=S(=O)(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1 40429977 PVIMMAOWNLCQJD-UHFFFAOYSA-N 477.552 4.349 0 1 JIAF COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1 40975519 DTNIANXGKLQTIF-UHFFFAOYSA-N 464.499 4.146 0 1 JIAF O=C(O)COc1ccc(Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccccc32)cc1 43020013 MMKSVKSGMPFJBS-UHFFFAOYSA-N 492.531 4.313 0 1 JIAF Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)OCCc4ccc3cc4)ccc12 43169701 AHEIEXXGHCSZMY-XMMPIXPASA-N 467.529 4.391 0 1 JIAF COc1ccc(-c2cccc(CNCc3ccc(F)cc3)c2)cc1S(=O)(=O)NCCN1CCCC1 45201567 VMLDEWLMUYOANY-UHFFFAOYSA-N 497.636 4.165 0 1 JIAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(c2ccccc2F)CC1 73164850 ZUSIGWMDHBRWIN-QHCPKHFHSA-N 480.555 4.342 0 1 JIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCCN)co2)cc1 82069065 NBTOBGWLOIOMPS-HSZRJFAPSA-N 479.577 4.144 0 1 JIAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCc3ccccn3)co2)cc1 82074612 IAYGDQBSOLLFEI-VWLOTQADSA-N 485.540 4.146 0 1 JIAF COc1ccc(-c2nc3c(NCC(C)C)ncnc3n2CCCCOC(=O)C(F)(F)F)cc1 82177803 IVUZDYSUOJJNLL-UHFFFAOYSA-N 465.476 4.456 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2C[C@@H]2CCCO2)cc1 82180187 FPNHRMVBLYDEMD-NRFANRHFSA-N 457.534 4.379 0 1 JIAF CN(C)[C@@H]1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccc(F)c(F)c2)C1 95555012 JODBXTNODWFPKS-CYBMUJFWSA-N 469.351 4.338 0 1 JIAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C4=CCCCC4)cc2)[C@@H]3CO)c1 95875737 AENQTXQVUORUCX-OZNIXHKMSA-N 496.673 4.266 0 1 JIAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCOc3cccc(Cl)c3)C2)C1=O 101645313 TUGRFNXQHMADFI-OALUTQOASA-N 484.980 4.187 0 1 JIAF COc1ccc(N2C(=O)Cc3cc(OCCN)c(OC)cc3[C@@H]2c2ccc(Cl)cc2)cc1 118789041 SPROQMZYTFZBOG-VWLOTQADSA-N 452.938 4.373 0 1 JIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(OC(F)(F)F)cc3)C2)n1C 138484518 SRVOWVHRVJSZKO-IERDGZPVSA-N 479.528 4.433 0 1 JIAF CCN1CC[C@@]2(CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)C2)C1 144205126 ZRVKSQQBTHPTEW-HHHXNRCGSA-N 467.577 4.321 0 1 JIAF NCC[C@@H](C(=O)NCc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 169348746 VCPAESWTSVHRMX-SANMLTNESA-N 477.052 4.081 0 1 JIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC(F)(F)C(F)F)cn3)C2)cc1 169709934 OHQDIAXWVYXZJK-IFXJQAMLSA-N 455.452 4.216 0 1 JIAF O=C(N[C@H]1C[C@H](c2ccccc2)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21 205788093 AWNPJVVXALCZPP-KGOIAXLQSA-N 487.563 4.061 0 1 JIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)C[C@H]1OCCc2ccccc21 206925367 HVCCXEFLFXNTQO-ZJSXRUAMSA-N 498.988 4.438 0 1 JIAF COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@H]3CCCCN13)OC(=O)C[C@@H](O)c1ccc(O)c-2c1 238767108 AZYBQXPITOLDBL-QMKZIPLGSA-N 453.535 4.115 0 1 JIAF CCOC[C@H]1C(=O)[C@H](O)[C@@H](/C(C)=C/C=C/[C@@H](C)/C=C/CC(C)C)[C@@H](OC(C)=O)[C@@H]1OCC 238777548 LOEJJWVCTRZRSV-RMDQWEHVSA-N 450.616 4.277 0 1 JIAF C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@@](C)(c1ccc(O)cc1)[C@@H]3O[C@@]2(C)c1ccc(O)cc1 299822120 HATGEKWRCZEUHZ-QCOJBMJGSA-N 461.514 4.220 0 1 JIAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CCc3ccccc3)N(C(=O)c3ccco3)C2)c1 299878921 JYOKKRUBILLYBB-NIJXNBFTSA-N 476.573 4.226 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(OC(F)(F)F)cc4[nH]3)cccc12 586941375 KAMXSDZELBEDLL-UHFFFAOYSA-N 464.469 4.159 0 1 JIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(F)c(-n5cccn5)cc4[nH]3)cc2)cc1 586944276 JDQIJUQTDZEKIP-UHFFFAOYSA-N 489.532 4.236 0 1 JIAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5nc(Cl)c[nH]c-5n4)c3c2)cc1 586951524 XDBIBYVZMVQFLL-UHFFFAOYSA-N 496.936 4.078 0 1 JIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586956400 JMNAJPLKSFEQLK-UHFFFAOYSA-N 485.468 4.311 0 1 JIAF CC(C)n1c(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)cc(Br)c1Br 587004975 HFROYVSIEZCRBS-UHFFFAOYSA-N 490.221 4.388 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587047864 BANUTRWXEVJPHZ-UHFFFAOYSA-N 454.840 4.287 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C(=O)N(C)C)ccc4[nH]3)cc2)c1C(F)(F)F 587115272 QNJLWNSDGDJJKE-UHFFFAOYSA-N 471.439 4.313 0 1 JIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(F)cc(F)c3O)nc1-2 587134382 QNJWYMGBHAFWJS-UHFFFAOYSA-N 488.433 4.137 0 1 JIAF O=C1C[C@H](c2nc3c(Br)cnc(Br)c3[nH]2)CN1Cc1ccc(F)cc1F 587148069 FLPCZOCASMELNG-VIFPVBQESA-N 486.114 4.277 0 1 JIAF Cc1cccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c12 587177337 WLORVHRETNFNJV-OKILXGFUSA-N 478.547 4.235 0 1 JIAF CCOC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1c(Cl)ccc(F)c1Cl 587649843 LSVBPTKSLHJJBX-UHFFFAOYSA-N 458.294 4.425 0 1 JIAF CCc1cc2c(cc1O)OC(N)=C(c1ncc(C)[nH]1)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587794228 UHKOARCBNZHBLU-BUBHHJDNSA-N 499.384 4.385 0 1 JIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nnn(-c2ccc(F)cc2)c1-n1cccc1 587867431 FHOBHXUEEKEDCG-UHFFFAOYSA-N 497.412 4.172 0 1 JIAF COc1cc(NC(=O)CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2)cc(OC)c1OC 653737750 PPIYIKRTFSARKN-UHFFFAOYSA-N 491.569 4.451 0 1 JIAF CCCc1ccc([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962628903 GFKHOJJCGVPDAD-SIKLNZKXSA-N 451.441 4.245 0 1 JIAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCN(C3CCC3)CC2)c1O 1772573955 TZMOKLVFRUTZTK-GOSISDBHSA-N 482.046 4.457 0 1 JIAF NC(=O)CN[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 1772615642 PSZRVHMMUADGIJ-WGSAOQKQSA-N 456.550 4.031 0 1 JIAF Nc1ncc([C@@H]2CCC[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c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c1cnc(Nc2nc([C@@H](N)Cc3ccc(Cl)cc3)cs2)nc1C(F)(F)F 61898285 JRTULEWUUIOBGN-LBPRGKRZSA-N 457.865 4.378 0 3 JIAF CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc3c(c2)OCO3)[C@@H]1c1cn(C)c2ccccc12 4793317 VZEZELPJDWHRTQ-UIOOFZCWSA-N 467.525 4.134 0 1 JIAF CCOCCCN1C(=O)[C@](C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21 14966497 IPXPSGDBCIRUBU-SANMLTNESA-N 497.546 4.216 0 1 JIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)c1 26772062 UXESKHYWWLQBOS-SQHAQQRYSA-N 451.526 4.062 0 1 JIAF biogenic O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ncccc1[C@H](O)c1ccccc1 28569077 SBEZGUMRMQPPQV-HHHXNRCGSA-N 455.602 4.263 0 1 JIAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4nc5ccccc5s4)n[nH]c2-3)C(=O)O1 28949250 BCBGJUUDTHQYMA-KRWDZBQOSA-N 473.558 4.303 0 1 JIAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1cc2ccccc2[nH]1)N1CCCCC1 35065007 NGKHMNPPUHRUMM-UHFFFAOYSA-N 462.369 4.357 0 1 JIAF COc1ccc(-c2cccc(CNC3CCN(C)CC3)c2)cc1S(=O)(=O)NCc1ccccc1 45229763 VOLNHAVQZGSHQC-UHFFFAOYSA-N 479.646 4.025 0 1 JIAF CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)C1 45374121 FDYARYSVVYXICE-HSZRJFAPSA-N 471.022 4.486 0 1 JIAF CC(=O)N1CCN(CCCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 66058896 ATMGSQRGXRVFJP-UHFFFAOYSA-N 468.642 4.100 0 1 JIAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95690422 FZYPJVOXNKMGKY-UYXZNNOOSA-N 497.611 4.180 0 1 JIAF COc1cccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)c1 100102846 ZEYIIJOXVLFQAS-OOSCYNTBSA-N 470.573 4.036 0 1 JIAF CC(C)(C)n1c(-c2nc(C3CC3)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21 169285584 NEGPZUDOKOYGIZ-UHFFFAOYSA-N 451.538 4.351 0 1 JIAF Cc1cc2nc(O)c3cnn(CC4CC4)c3c2cc1C(=O)N1C[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C 261116306 IVJYDAMCXKKOFF-CVEARBPZSA-N 489.542 4.496 0 1 JIAF CCOC(=O)C1=C(Nc2ccc(CC)cc2)C(=O)N(c2ccc(CC)cc2)[C@H]1C(=O)OCC 299827887 OTPKGRVFVZRRNF-HSZRJFAPSA-N 450.535 4.019 0 1 JIAF O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCNc1c2c(nc3ccccc13)CCCC2 299829317 LNXFVCTVJXMJED-UHFFFAOYSA-N 457.530 4.087 0 1 JIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc5c(cc4[nH]3)OCC(=O)N5)nc2n1 587115511 YBRHOWVLXMXSPY-UHFFFAOYSA-N 462.457 4.360 0 1 JIAF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587121600 GPEORWDGDHGUPE-UHFFFAOYSA-N 450.442 4.235 0 1 JIAF Ic1cccc(/C=C\c2nc3cc(I)cnc3[nH]2)c1 587183179 BNZUCLHCORGTFE-PLNGDYQASA-N 473.055 4.338 0 1 JIAF Cc1nc(N(C)C)ncc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587194431 FYEHXXBLXQCRKR-UHFFFAOYSA-N 476.484 4.214 0 1 JIAF O=C(O)c1cc(Br)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587324567 RKCQBQJJHSUPSN-JPYJTQIMSA-N 498.260 4.199 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(c1ccc(NC(=O)C[C@@H]4Nc5ccccc5NC4=O)cc1)[C@@H](C2)C3=O 587442900 ZQDWKXJJDJMBAV-ZCYRUUNBSA-N 483.524 4.119 0 1 JIAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cnn1C 587518015 YTMOJXWCIUFTDF-AUSIDOKSSA-N 453.583 4.325 0 1 JIAF C=CN1CC[C@H]([C@]2(c3cc(OC)cc(OC)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587583129 QLWGNVPNZYCLEU-VSPOGIRPSA-N 487.508 4.259 0 1 JIAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCCCO)N[C@H](C)Cc2ccc(F)c(Br)c21 587747242 KXOVURIJBAXPBJ-YPENRWOSSA-N 459.400 4.394 0 1 JIAF O=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1)c1ccccc1 653823121 AYLCLTYTPZFFNN-UHFFFAOYSA-N 472.545 4.403 0 1 JIAF Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCC(O)CC5)cc4C3)c2)nc2ccccc21 653899228 QTHVPVJHEXVRQA-UHFFFAOYSA-N 472.614 4.461 0 1 JIAF CCN1C(=O)[C@@H]([C@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)C(=O)c2ccccc21 962957016 MOBPPXFYYYFUNY-XUZZJYLKSA-N 472.507 4.438 0 1 JIAF Cc1cc2oc(N)c([C@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c(=O)c2cc1C 963189916 WDEJUVZYCVRDQG-ACJLOTCBSA-N 466.843 4.353 0 1 JIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(OC(F)(F)F)cc5)cc4)c12)CCC3 1857572948 GUGMVTATMGSQCY-UHFFFAOYSA-N 467.451 4.402 0 1 JIAF Cc1cn(-c2ccc3n(c2=O)CCN([C@H](C)C2=CC(C)(C)Oc4ccc(C(F)(F)F)cc42)C3=O)cn1 1857774623 OXAMLWSJBGIHNL-MRXNPFEDSA-N 498.505 4.460 0 1 JIAF CC1(C)[C@H](O)c2cc3c(nc2[C@@]2(C)OC(=O)C[C@H]12)CC[C@]1(C)[C@H]3CC(=O)O[C@@H]1c1ccoc1 2356390343 YLSUPZOCEGYMQL-CPCFPMKWSA-N 451.519 4.250 0 1 JIAF CO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](OC(=O)C=Cc5ccccc5)[C@H](C)C[C@@]4(O)C(=O)[C@]13C)C2(C)C 2356595701 QIOHKPDNCSVMPP-HQRNOJDYSA-N 496.644 4.036 0 1 JIAF CC(C)=CCCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@H]2O 2356604230 SIULEMGICFOQLA-QXWFJRNPSA-N 470.518 4.105 0 1 JIAF Cc1ccc(CN2C(=O)[C@@H](CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1 61959570 BZBJKXJQCVNXGB-XMMPIXPASA-N 470.621 4.485 0 3 JIAF COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2ccccc2F)c1 790315 MAYCGXQFYCCYSD-RDGATRHJSA-N 498.595 4.339 0 1 JIAF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1 790743 NCNIHYRBHKZBCD-NOZRDPDXSA-N 478.637 4.271 0 1 JIAF COC(=O)C=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 1654756 HVCSWQRDGTUVLM-UHFFFAOYSA-N 483.300 4.189 0 1 JIAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215187 ZBIVGFCBYQILFP-PWZKMPOXSA-N 464.603 4.250 0 1 JIAF CCCCC1=C(C(=O)NS(C)(=O)=O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 13473497 FKPDHIVFRHLWEY-XMMPIXPASA-N 487.574 4.356 0 1 JIAF COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc4[nH]ccc4c3)C1)CC2 13558963 GFDSOEVUTCNTBH-OAQYLSRUSA-N 463.578 4.117 0 1 JIAF O[C@H](COc1cccc2ncccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22934092 AHUJPTIVDGIZLP-VWLOTQADSA-N 453.586 4.382 0 1 JIAF COc1ccc(C[C@@H](C(=O)O)N(Cc2ccc(OC)cc2)Cc2cc(OC)c(OC)c(OC)c2)cc1 27642684 LSMUPOVKKKWVFN-DEOSSOPVSA-N 495.572 4.428 0 1 JIAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccn2)N1C(=O)c1ccc(C(F)(F)F)cc1 28331013 OZJBNWLIPOGCFQ-CECAUBDESA-N 464.440 4.258 0 1 JIAF O=c1oc2c(Br)cccc2cc1S(=O)(=O)Nc1ccc(Br)cc1 28372241 PZBGDZYUMOMMOW-UHFFFAOYSA-N 459.115 4.119 0 1 JIAF CN(C)C/C=C/C(=O)N(C)c1cc2c(cc1F)nc(Nc1ccccc1Cl)c1cncn12 73196384 SJNDZCBRJXLVCY-RMKNXTFCSA-N 452.921 4.499 0 1 JIAF C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC[C@H]1CCCN1C 82070900 PHDGSRQODJTHLD-IAQYHMDHSA-N 493.404 4.135 0 1 JIAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 82131123 FWNPKMHXCAHCNK-UHFFFAOYSA-N 479.625 4.184 0 1 JIAF COc1cccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@H](C(C)C)N3)c1 82206114 IOSQZQXPHIFRTC-XMMPIXPASA-N 470.573 4.282 0 1 JIAF CC(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1 95563697 VVEBLTKFUFYNOR-RBBKRZOGSA-N 491.120 4.322 0 1 JIAF in-vitro Cn1ncnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F 95583562 AIEUIOPAHAOIMP-UHFFFAOYSA-N 465.919 4.324 0 1 JIAF CCCN(C)C[C@@H]1Oc2ncc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95810330 RIYONKGUGXRIQW-JKSBSHDWSA-N 479.543 4.329 0 1 JIAF COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccc(C(F)(F)F)cc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 96937683 IXJVEHYKTSIFNX-FIHBIKDHSA-N 496.529 4.357 0 1 JIAF COc1ccc(OC)c([C@H](c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 101489223 ZZVLKKHYCLDSKC-VWLOTQADSA-N 498.535 4.494 0 1 JIAF COc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC 103175999 JQDJJBCOTACHPW-OAQYLSRUSA-N 471.966 4.360 0 1 JIAF CNC(=O)CCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696542 FUCYCVHNNUTESR-FTJBHMTQSA-N 486.568 4.432 0 1 JIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1 205473540 KUOMYSFQTNHPIU-TXOCWCCNSA-N 460.618 4.314 0 1 JIAF Cc1cc(-c2cc(F)c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)ccn1 218144680 MIZZAXMUDXGBTL-LRDNONRASA-N 455.465 4.004 0 1 JIAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3NC(C)=O)n1)[C@@H](C)CN2 221667170 LUMOGDSPGPWXNQ-INIZCTEOSA-N 489.580 4.296 0 1 JIAF CC(=O)OC/C=C(/C)CC[C@@H]1C(C)=CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)C[C@H](O)C[C@]12C 263638569 VUCSNLWVUZEZFP-WCUMDMPYSA-N 464.599 4.434 0 1 JIAF CC(C)(O)CNc1cc(NC2CCCCC2)nn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 299857181 DUEKAYNFYBLGOY-UHFFFAOYSA-N 462.598 4.216 0 1 JIAF CC1(C)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O 473085886 YUWNTCLBUZQGFQ-GOSISDBHSA-N 454.574 4.461 0 1 JIAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2c2ccccc2)cc1Cl 473155192 QAOMLJMIEONXPN-XPIZARPCSA-N 474.392 4.150 0 1 JIAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1=N[C@H]1CC[C@H](NC(=O)[C@H](C)N)CC1 473183175 PHGIZOHMWKTIMK-KKXDTOCCSA-N 498.986 4.211 0 1 JIAF O=S(=O)(NCCc1nc2c(Cl)c(Br)cnc2[nH]1)c1c(Cl)cccc1Cl 586943088 ODDDACLDWQAJBX-UHFFFAOYSA-N 484.590 4.202 0 1 JIAF Cc1ccc(-n2cnnc2SCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1Cl 586968110 NCNPJGDEKXLGJC-UHFFFAOYSA-N 454.003 4.150 0 1 JIAF O=C1c2ccccc2-c2cc(-c3cn(-c4cccnc4Cl)c(=O)nc3O)nc3ccc(O)c1c23 586986538 MQONTCJXIDDKOJ-UHFFFAOYSA-N 468.856 4.119 0 1 JIAF C[C@@H]1CN(C(=O)[C@@H]2Cc3nc4ccc(O)c5c4c(c32)-c2ccccc2C5=O)CCN1C(=O)OC(C)(C)C 586988420 RBASJNMXLVASBG-CRAIPNDOSA-N 499.567 4.259 0 1 JIAF CC(C)(C)OC(=O)N1C[C@@H]2CC3(C[C@H](C1)N2)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 587347053 KVARNVSPEPQFLB-VDJFCPNZSA-N 468.525 4.000 0 1 JIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCCO)cc1Br 587537654 ABLPGLAEDZEKAT-UGKGYDQZSA-N 457.276 4.229 0 1 JIAF COC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548295 PKIUHGWSPVBZFC-RDPSFJRHSA-N 452.846 4.035 0 1 JIAF O=C(O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(OCc2ccccc2)=CO1 587618886 VFOBIKVZOXPIEG-BKMJKUGQSA-N 458.422 4.150 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccnc(Br)c3)c(=O)c3ccccc23)c(O)c1 587665394 MDHZLQBIJMUVCC-UHFFFAOYSA-N 493.361 4.461 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cnc3c2OCCO3)N1 587684246 PABQGZQATQWCEY-GLEZIHRCSA-N 458.125 4.141 0 1 JIAF CCn1cc(Br)c([C@]2(/C=C\N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587686043 SGGFOWRIFBSVIR-KMMDCOKRSA-N 486.227 4.420 0 1 JIAF CCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(Br)cc21 587688548 YHVUINOACPCYAJ-APBUJDDRSA-N 468.164 4.495 0 1 JIAF CCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587688598 YNWABEJHLFRIGJ-DGIBIBHMSA-N 468.164 4.495 0 1 JIAF CCOC(=O)/C(=C/C=C/N(C)C)[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587707674 WENYCDBRSVCTPP-RBLQDPHVSA-N 479.312 4.445 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(C[C@H](N)C(=O)O)cc2)N1 587745433 JSBFCJHTAPDIBW-AWKKRCEGSA-N 483.381 4.369 0 1 JIAF CCCN1C(=O)[C@](O)(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767365 IVLSZDMRMRTTID-AUDZJJNUSA-N 461.375 4.372 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=C(c3ccccc3)N(C)c3ncnn3C2)N1 587789941 BBPKJAXHDXTLKM-RBZFPXEDSA-N 454.347 4.316 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(C)(=O)=O)c(Br)c2)N1 587852241 ZDCMHHYISPFZNR-XYZCENFISA-N 477.193 4.378 0 1 JIAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccc(N)cc5[nH]4)c3)CC2)CC1 618009414 PTUKFHQFMGZLPN-UHFFFAOYSA-N 460.670 4.002 0 1 JIAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962564497 HBRRWQBZGUDDTM-LMKMVOKYSA-N 478.545 4.034 0 1 JIAF COc1ccc2c(c1OC)[C@@](CC1OCCO1)(c1ccc(Br)cc1)N(C)[C@H](C)C2 962572020 PNCRNVDAHZEIHC-IQMFZBJNSA-N 462.384 4.349 0 1 JIAF C[C@@H]1CCCN(C[C@@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)C1 963070537 VGMCSTHNBZAPPW-JZYKJPQASA-N 485.625 4.112 0 1 JIAF COc1ccc2c(c1OC)[C@H](c1[nH]ccc1Br)N(C(=O)c1ccccc1N)CC2 963156059 NRDKWWBBVWGBLW-HXUWFJFHSA-N 456.340 4.165 0 1 JIAF CCOC(=O)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(C[C@@H](O)c2ccccc2)n1 1772640866 FFMOXDLAAFHUER-GOSISDBHSA-N 462.428 4.456 0 1 JIAF C[C@H](NC(=O)c1cncnc1)c1ccc(CN2CC(=O)c3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772649946 HLUPFFASIRVVRH-JTSKRJEESA-N 492.526 4.200 0 1 JIAF COc1cc(N[C@H](C)CCCNC(=O)/C=C/C(=O)Nc2ccc(F)cc2)c2ncccc2c1 1857560715 PMBYASBBBYKKDE-FMQWLBJXSA-N 450.514 4.274 0 1 JIAF COc1ccc(NC(=O)N2CC[C@](C)(O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2cccs2)cc1 2356583823 IVXGIIXCBODVEA-HWBMXIPRSA-N 465.575 4.285 0 1 JIAF CO[C@@H]1CC(C)(C)Oc2ccc3c4c([nH]c3c21)C(C)(C)C=CN1C(=O)C2=CCCN2C(=O)[C@H]1C4 2356717360 PPVBHFZUHWABJT-UYAOXDASSA-N 461.562 4.091 0 1 JIAF CC(C)(C)OC(=O)NCC[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O 2356835090 KOIJOTGEQWJAIQ-OPAMFIHVSA-N 466.534 4.235 0 1 JIAF COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487338 CZURBOWIGKUKIR-HSZRJFAPSA-N 468.594 4.107 0 1 JIAF COCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O 16032919 HBHJWRBEHWGLCB-AOYPEHQESA-N 494.551 4.027 0 1 JIAF biogenic CCOC(=O)C1(c2ccccc2)CCN(C(=S)SCc2ccc3nc(C)[nH]c(=O)c3c2)CC1 28338908 RTWXGJOZWQAJKI-UHFFFAOYSA-N 481.643 4.347 0 1 JIAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3cc(Br)ccc23)cc1 29059750 BFOQXQJHELRPCL-MRXNPFEDSA-N 487.301 4.448 0 1 JIAF O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[nH]2)cc1)Cc1ccccc1F 49089952 OKCKAYRKAGHQPF-UHFFFAOYSA-N 457.918 4.050 0 1 JIAF CC[C@H]1CN(c2ncc(C(=O)NC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 66079787 VTYZGDIQHRIHEO-NRFANRHFSA-N 490.479 4.313 0 1 JIAF N=C(N)c1ccc([C@@H]2[C@H]3CCC[C@@H]3[C@@H]3[C@@H]2C(=O)N(Cc2ccc4c(c2)OCO4)[C@@H]3C2CC2)cc1 70718797 IAVRIWPCGNBEMX-BOTQWXNASA-N 457.574 4.266 0 1 JIAF O=C1CCc2ccc(OCCCCN3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)cc2N1 72112337 FGMYYYXUWUOLGR-UHFFFAOYSA-N 468.985 4.364 0 1 JIAF COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)NCc4ccco4)cc3)cs2)c1 82081703 YHBSLSSJNHTOHP-UHFFFAOYSA-N 477.542 4.280 0 1 JIAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC 82143298 RAAWGUXGDHMTFN-UHFFFAOYSA-N 454.571 4.301 0 1 JIAF Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnc(CO)cc21 84706844 RUZAXAPUUTWBTF-UHFFFAOYSA-N 453.420 4.364 0 1 JIAF COc1cccc(Cn2cc(CCc3cc(OC)c(OC)c(OC)c3)c3c(C)nc(N)nc32)c1 95591485 VHXDENSWAGRTGS-UHFFFAOYSA-N 462.550 4.190 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(C)c3)O[C@@H]1CO2 95891459 XWKRXDYWDCLNQS-JCTONOIOSA-N 479.577 4.143 0 1 JIAF COc1ccc2c(c1)CC[C@@H]1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@@H]21 100818419 OWUJEAOEMARIBH-RXJAJXMTSA-N 481.662 4.270 0 1 JIAF O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)c(F)c1 101658999 BZBBATIZMBMFBN-UHFFFAOYSA-N 484.455 4.371 0 1 JIAF CCCNC(=S)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 103300620 GTHOXDXZIUCMTA-INIZCTEOSA-N 493.025 4.263 0 1 JIAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@]12Cc1ccc3ccccc3c1C2 136096559 WWHBVDPXSKVTSJ-KRRGAGJTSA-N 493.603 4.074 0 1 JIAF CC(C)c1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 144193385 ITSPJTFOLAOGJV-UHFFFAOYSA-N 455.566 4.275 0 1 JIAF CCS(=O)(=O)c1ccc(OC2CCC(C)(OC)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146717462 YBTSJVRXQJTSBM-UHFFFAOYSA-N 458.580 4.054 0 1 JIAF O=C(C[C@@H]1C/C=C\CCC(=O)N[C@H](c2ccc(F)cc2)COC1=O)NCc1ccc(Cl)cc1 169294794 VTIGBNHBOYANTF-RRQGLPNSSA-N 472.944 4.242 0 1 JIAF COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccccc1C 169323067 QKJGJPYSYJQOIN-NJZPMAKVSA-N 455.558 4.123 0 1 JIAF N[C@@H](CS[C@H](/C=C/C=C\C=C/C/C=C/C1CCCCC1)[C@@H](O)CCCC(=O)O)C(=O)O 169327776 KYKYESRPYOZHHK-LBPOFGTLSA-N 451.629 4.311 0 1 JIAF CCCC(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 169329071 IECMJVVYROXOSY-INIZCTEOSA-N 461.942 4.305 0 1 JIAF COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccccc2C)c2c1c(O)n(-c1ccc3c(c1)OCO3)c2O 169689964 YQIWVHQUIPHZLH-IRPSRAIASA-N 498.535 4.229 0 1 JIAF C[C@H]1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1 205038801 WNNRIJLBPFMFLJ-DJJJIMSYSA-N 489.454 4.348 0 1 JIAF Cc1ccc2c(c1C)C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]1(CO)CC2 238768052 HTUHZRNLIWZZKI-JBVVEPJJSA-N 468.634 4.271 0 1 JIAF Cc1cc(N)c2cc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3F)ccc2n1 299870671 WRDXWBLAQJSCRD-UHFFFAOYSA-N 458.545 4.294 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)N(C(=O)c2cccnc2SC)C1 299873631 ACHCJBZQMFJWRA-YWMWFZBESA-N 473.683 4.390 0 1 JIAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 299874402 BINMFKAIFAKRRP-WPFOTENUSA-N 461.949 4.370 0 1 JIAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 586882136 KPRZXWHAXCMXIY-UHFFFAOYSA-N 475.570 4.099 0 1 JIAF COC(=O)c1ccc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2c1 587141882 YGHPOSNAVLIHJM-GOSISDBHSA-N 453.923 4.208 0 1 JIAF O=C(O)CCC(=O)NC[C@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336498 YMNFWXGDDGFTIT-AZGAKELHSA-N 497.906 4.420 0 1 JIAF COC(=O)c1ccc(COc2c(OC)cc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)o1 587402803 CJQKBMJHLPQXJG-HXUWFJFHSA-N 467.474 4.260 0 1 JIAF CN1CCN(c2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc3n2C)CC1 587595061 OHJDAJBTSXWJCD-SQHAQQRYSA-N 469.541 4.339 0 1 JIAF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@@H](C)C(=O)N(C)C 587739416 GWKQVENSCGLVTK-QLEMLULZSA-N 479.390 4.466 0 1 JIAF COc1cc(C)ccc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587926407 YWIWGQJIZBYHSD-UHFFFAOYSA-N 480.507 4.470 0 1 JIAF COc1ccc(OC)c2c1N(C)C=C(C(=O)O)[C@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962642075 TZBHCJYZYGAQIF-YKGWIAGDSA-N 497.595 4.113 0 1 JIAF CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@]12c1ccsc1CCN2Cc1ccco1 962708638 JHRLXXYUYDFTSD-DVECYGJZSA-N 460.596 4.415 0 1 JIAF Cc1ccnc2c1CCN[C@@]21C=CN(CCCn2ccnc2)C(=O)[C@@H]1Cc1c(F)cccc1Cl 963069177 CVXRMFJJLFFAMM-HFZDXXHNSA-N 479.987 4.025 0 1 JIAF O=C(O)CC[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)NCCc2c(Cl)cc(Cl)cc21 963127083 YZKMKMKUJIBRTD-QFIPXVFZSA-N 479.385 4.286 0 1 JIAF CCOC(=O)[C@@]12CCCC1=C[C@@]1(C2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963142252 PCHPBNATRDATQC-VSGBNLITSA-N 476.573 4.243 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2coc3c(Br)cc(Cl)cc3c2=O)N1 963224111 IAXDLOFTJKQQOL-RBUKOAKNSA-N 485.721 4.445 0 1 JIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CC4C[C@@H](C2)C(O)[C@@H](C4)C3)cc1F 1772618557 LJAMVDAQMFBQJF-DQGYFCFFSA-N 472.007 4.336 0 1 JIAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NCc1ccccn1)CC3 1772635143 SLYMLQUWVFVRAM-LJQANCHMSA-N 453.571 4.097 0 1 JIAF O=C(c1nnc(C[C@@H]2NC(=O)N(c3ccccc3)C2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1 1772635992 ZHXPBKNSAKDCAS-IBGZPJMESA-N 495.520 4.245 0 1 JIAF CCN(C)C(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772640816 AUJIIDNXELMEBH-SFGWALBWSA-N 459.537 4.355 0 1 JIAF O=C(c1ccnc(Nc2nc3cc(Nc4cccc(C(F)(F)F)c4)ncc3[nH]2)c1)N1CC[C@@H](O)C1 1857600958 SJCXPCRYGRKCAR-MRXNPFEDSA-N 483.454 4.066 0 1 JIAF CCOC(=O)C1=C(CSc2nnc(-c3ccc(C)cc3)o2)N(C)C(=O)N[C@H]1c1ccccc1 1857649646 IYGNPYALXXHQNX-FQEVSTJZSA-N 464.547 4.351 0 1 JIAF CC(C)[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O 1857744117 ZLBLDUHEUUQMNK-SYJQJIGOSA-N 464.606 4.301 0 1 JIAF COc1ccc(-c2c(C)nc3c(N4CCN(C(=O)C5CCCCC5)CC4)cc(C)nn23)cc1OC 1911570429 GJKMWGSWTYCUER-UHFFFAOYSA-N 477.609 4.259 0 1 JIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN4CCC(C(N)=O)CC4)C=C3C)o2)cc1 2356445981 VKOHWFDIQKLWSB-WMTXJRDZSA-N 466.626 4.340 0 1 JIAF CCc1ccc(Cc2cc(OC)cc3c2OC[C@H]([C@@H]2COc4ccc(OC)cc4[C@H]2O)[C@@H]3O)cc1O 2356778069 LHIIKDABWSKOCA-XSRCTALUSA-N 492.568 4.347 0 1 JIAF COc1cc(O)c([C@@H](CC(=O)N2CCC[C@@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661423 DTWPOSZKXXBJEQ-APWZRJJASA-N 473.566 4.216 0 3 JIAF Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 15937147 PYTKMKPPMJJQCI-UHFFFAOYSA-N 455.414 4.243 0 3 JIAF O=C(OCc1cn([C@@H]2C[C@H](c3ccccc3)N(Cc3cccs3)C[C@H]2O)nn1)c1ccccc1 61922994 DAJMYAVSAIBENM-UBFVSLLYSA-N 474.586 4.246 0 3 JIAF NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2Br)cc1 61947630 ZNYCYYDLCZRMQQ-OAQYLSRUSA-N 456.365 4.452 0 3 JIAF CC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 771119 KGSDMOIHFPDDAK-ZJSXRUAMSA-N 468.569 4.428 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 771898 CTQZMJVNMZSYQL-HYZYYIOASA-N 474.557 4.426 0 1 JIAF CC(C)[C@H]1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=S)N1CC[S@](=O)c1ccccc1 1646945 AESMQOQXEXROQB-NMEJYPJZSA-N 476.492 4.148 0 1 JIAF CCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1 8590344 XQJRDPGVRPCBPA-UHFFFAOYSA-N 451.866 4.303 0 1 JIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@H](C)C(=O)Nc3ccc(OC)c(OC)c3)c21 8605242 DDYLVWOLYXAMQI-QGZVFWFLSA-N 460.534 4.410 0 1 JIAF CC1(C)C[C@H](NC(=O)c2cccs2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 12490956 RPSRDPIUHLEXKB-KCXKOMAXSA-N 469.651 4.306 0 1 JIAF biogenic O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)[C@@H]1CNc2ccccc2C1 14021160 ARMLWLUUIPHVKZ-ZCYQVOJMSA-N 490.648 4.376 0 1 JIAF CC(C)(C)c1nc(N2CCN(CCCCN3Cc4ccccc4CC3=O)CC2)cc(C(F)(F)F)n1 28568317 IVLRTSCKCRHEJC-UHFFFAOYSA-N 489.586 4.280 0 1 JIAF CCCCCCN1CC(=O)N(C)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O 29468188 OKGFFIQFMRJYDD-JOCHJYFZSA-N 468.594 4.171 0 1 JIAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@H](O)c1ccccc1Cl 72110980 IZOSMYPZXKARKC-JOCHJYFZSA-N 495.384 4.048 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95588566 LDOSBCOWAWYGLV-QWSBQKRYSA-N 465.634 4.168 0 1 JIAF CC[C@@H](C(=O)O)N1Cc2sc(-c3ccc(-c4ccc5cnn(C)c5c4)cc3)cc2S1(=O)=O 95603998 GJJNYDNFTIICIW-SFHVURJKSA-N 467.572 4.336 0 1 JIAF O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1 95607884 DXNOFPQQCQAJFH-MRXNPFEDSA-N 495.386 4.009 0 1 JIAF CCOC(=O)/C=C/c1cc(OC)c(OC)c(/C(=C/c2ccc(OC)c(OC)c2)C(=O)OCC)c1 103265879 KRZLPGDBBADMFY-MGFARZDGSA-N 470.518 4.401 0 1 JIAF O=C(COCC(=O)Nc1ccccc1-c1ccc(F)cc1)Nc1ccc(Cl)cc1C(=O)O 115032603 LULTZZWIGZNAMU-UHFFFAOYSA-N 456.857 4.438 0 1 JIAF C[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]4(O)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 136137303 WYPYZVSLCYOPKA-DEYGRSJFSA-N 464.687 4.094 0 1 JIAF COC1CCC2(CC1)Cc1ccc(-c3cncs3)cc1[C@]21N=C(N)N(Cc2ccccc2)C1=O 141088588 ZBVLOFGSWBZQOS-ZSPKOWADSA-N 472.614 4.494 0 1 JIAF CC(C)(C)CCNC(=O)c1coc([C@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169359604 XXPKZGJSABLLHH-BWKHYTDRSA-N 454.567 4.362 0 1 JIAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)C[C@@H]1O 255258752 PFQZCDMDZPUVCJ-WFDNZHCQSA-N 490.725 4.055 0 1 JIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(C(C)(C)O)c1 261095856 FIXLYBRIIGBYGL-FQEVSTJZSA-N 452.482 4.070 0 1 JIAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2ccc(C(=O)N(C)C)c(Cl)c2)n1 261137303 MIVJIXCCYYGBGH-QFIPXVFZSA-N 465.937 4.358 0 1 JIAF O=C(CCSc1nc(O)c2c(n1)CCCC2)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 299847019 DJQNMMNQHCULEE-IYARVYRRSA-N 479.606 4.436 0 1 JIAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cncc(Cl)c3[nH]2)cc1 586948344 HDRODINVGZRVAE-UHFFFAOYSA-N 488.953 4.495 0 1 JIAF NC(=O)c1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2c1 587237690 LUGZIRABJHWSOX-UHFFFAOYSA-N 482.540 4.206 0 1 JIAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369392 GWHBNPVWOMUYJW-OPJFBBAISA-N 460.523 4.343 0 1 JIAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587437855 LSNPKXGQNQQAHZ-TYFXEQRTSA-N 473.566 4.170 0 1 JIAF CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)N1C(=O)OC(C)(C)C 587598664 XTUJYVLGZOFZGY-XNQLXWAESA-N 495.528 4.054 0 1 JIAF CCOC(=O)C[C@]1(c2cc(OC)cc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602425 XNYPQJAXTHUDBO-ZEQKJWHPSA-N 464.470 4.220 0 1 JIAF CC[C@@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609900 WIWQRWQXIUNZGC-OFNKIYASSA-N 473.934 4.221 0 1 JIAF O=C(O)C1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(OCc2ccccc2)=CO1 587618890 VFOBIKVZOXPIEG-NVQXNPDNSA-N 458.422 4.150 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3c(Cl)c(C)nn3C)c(=O)c3ccccc23)cc1OCC 587668518 NAYFIHYNFPTRLW-UHFFFAOYSA-N 466.925 4.245 0 1 JIAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587702047 CQXVWQQNZBSNNA-APTBTBEPSA-N 454.258 4.364 0 1 JIAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587710422 CPVMJUMGCIJITP-MLCYQJTMSA-N 461.253 4.343 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(N)c1N 587745882 KNQNAWSNFALSOA-RULNZOCKSA-N 452.327 4.123 0 1 JIAF CCOC(=O)C1CCN(c2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)CC1 587764948 ASZQLPYFAODGND-RCDICMHDSA-N 476.390 4.386 0 1 JIAF COC(=O)[C@H]1CN(Cc2ccccc2)C[C@@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961788480 SRQWMOHZIXXCGF-FUFSCUOVSA-N 491.632 4.338 0 1 JIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12C(=O)C[C@@H](C)[C@@H]2C 962984996 GVZJJJPCVIWJTC-KRXBEKAOSA-N 469.965 4.455 0 1 JIAF COc1ccc([C@@]2(c3ncco3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963188695 VUSHUTJLUSVFKQ-SPLOXXLWSA-N 482.842 4.255 0 1 JIAF Cc1cc(-c2cnc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)nc2)ccc1C(F)(F)F 1772572011 IMQCNVNUOCMQLX-LBTNJELSSA-N 488.470 4.140 0 1 JIAF COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)[C@H](C)NC(=O)OC(C)(C)C 1857543455 OLVPMDJMIWHEJF-HNNXBMFYSA-N 468.506 4.388 0 1 JIAF CN1CCC2(CC1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12 1857633939 QXJNTHPVBPRKSR-UHFFFAOYSA-N 497.437 4.082 0 1 JIAF COc1ccc(C(=O)N[C@@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CCCC4)[C@H](O)[C@@H]3[C@H]2C)cc1 2356308488 WUFHEBZUWNPWDV-SKGZJXHNSA-N 470.654 4.312 0 1 JIAF CC1CCN(c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC4CCCCC4)c2C3=O)CC1 36389429 LCVZNVJJYXCTLW-UHFFFAOYSA-N 466.603 4.363 0 3 JIAF CCOC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccccc5)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O 199738894 CSMAVRQZLXVGBG-KKPKCPPISA-N 461.562 4.118 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@@H]3Cn4c(nc5ccccc54)[C@H]3N2Cc2ccccc2)cc1 254045268 HOCVPBZRBCNOGJ-ICTDUYRTSA-N 466.585 4.349 0 3 JIAF CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1 1551968 LDDPDPYFONZHTF-UHFFFAOYSA-N 486.037 4.427 0 1 JIAF CCCc1c(OCCCN(C)c2ncc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12 35850008 HNBMEVGNLQVKHO-UHFFFAOYSA-N 452.433 4.122 0 1 JIAF CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC7=CC=CN[C@@H]7C=C6)ccc45)nc23)CC1 40410932 UPNHQTMDJHFYBK-JOCHJYFZSA-N 461.573 4.223 0 1 JIAF CC(C)COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1 40425040 VYAMAYOVUONCDB-FQEVSTJZSA-N 462.524 4.178 0 1 JIAF CCC/C=C/C[C@@H]1C/C=C/C=C(C)/C=C/C=C\[C@H](O)C[C@H](O)[C@H](O)/C=C/C=C/C=C/C(=O)N1 43052773 VMKRIAILWBEBLR-XXFBFFJMSA-N 453.623 4.378 0 1 JIAF in-vitro N[C@H](Cc1ccccc1)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1 72109188 YUULYOUHULYCKJ-HSZRJFAPSA-N 473.527 4.484 0 1 JIAF COc1cccc(N2CN(Cc3c(F)cccc3F)C(=O)N(C[C@H](N)c3ccccc3)C2=O)c1 95607642 AQRXSPRQFWKMBM-QHCPKHFHSA-N 466.488 4.495 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95732845 NAZKFJIDOIPBCY-ANSQWYIGSA-N 495.570 4.379 0 1 JIAF Nc1ncnc2c1c(C(=O)c1ccc(NS(=O)(=O)c3c(F)cccc3F)cc1)cn2C1CCCC1 96928058 CJAOTOWETHYRND-UHFFFAOYSA-N 497.527 4.439 0 1 JIAF Cc1nnc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc(F)cc2)s1 100703888 XFVIKUOSVNPHJV-UHFFFAOYSA-N 466.523 4.261 0 1 JIAF COc1cccc(-n2c(SCC(=O)Nc3nccs3)nc3c4ccccc4nc-3c2O)c1 100705783 XYWFNJUCEPSKSV-UHFFFAOYSA-N 463.544 4.427 0 1 JIAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@H](C(=O)O)CC5)nc4)nc3)nc2c1 101688520 BKAFEPXXRGNENW-RHNCMZPLSA-N 492.557 4.113 0 1 JIAF COc1ccc(OC)c(-c2cc(-c3ccccc3)nn2-c2ccc(S(=O)(=O)NC(C)=O)cc2)c1 103289506 CCVGHMCVJVQJQZ-UHFFFAOYSA-N 477.542 4.048 0 1 JIAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1 118895216 NATXGJPPVHDYCP-HHHXNRCGSA-N 483.616 4.010 0 1 JIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@H]3CCc4ccccc43)cc2[nH]1 136546498 UNSSDYWFCJECBX-BKMJKUGQSA-N 454.486 4.078 0 1 JIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)Cc1n[nH]c3ccccc13)CC2 144034885 WWBDCKFNNZAWNQ-UHFFFAOYSA-N 473.504 4.132 0 1 JIAF Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-c1cccc(OCC(F)(F)F)c1 169707162 QETGZJOYAQHSRI-QAPCUYQASA-N 472.467 4.109 0 1 JIAF CCCS(=O)(=O)Nc1cc(Cl)cc(C2=C(c3ccnc(N)n3)O[C@](C)(CC(C)C)C2=O)c1F 220280010 SFNRBCHYINVQDD-JOCHJYFZSA-N 496.992 4.275 0 1 JIAF O=C(OCC(F)(F)F)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCC(F)(F)F)[C@H]1c1ccc(O)cc1 299845310 NANRLYFQUPJRPO-OPMHRUBESA-N 492.368 4.422 0 1 JIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Br)cc(F)c4[nH]3)cccc12 586941271 IXKWFULNGAJHMW-UHFFFAOYSA-N 477.359 4.162 0 1 JIAF COC(=O)c1cc(Cl)c2nc(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)[nH]c2c1 586943827 GTYLGMRPPXREFP-UHFFFAOYSA-N 497.960 4.351 0 1 JIAF COc1ccc(-c2nnc(-c3ccc4nc(CS(=O)(=O)NC5CCC(C)CC5)[nH]c4c3)o2)cc1 586952440 GAEAZICQLQGKEN-UHFFFAOYSA-N 481.578 4.287 0 1 JIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Br)ncc3[nH]2)C[C@H]2CCCC[C@H]21 586962504 XHJXFONQTXFZSE-XWIAVFTESA-N 461.385 4.415 0 1 JIAF COC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cn1 587244715 JHLQGTSGXHNRAP-UHFFFAOYSA-N 457.899 4.257 0 1 JIAF C[C@]1(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343886 DTRMRNOIYPQFCC-BKMJKUGQSA-N 459.429 4.345 0 1 JIAF CCCc1c(O)ccc2c1O[C@](c1ccc3c(c1)OCO3)([C@@H](O)c1ccc3c(c1)OCO3)CC2=O 587491131 NFUXONBNBXJANC-RRPNLBNLSA-N 476.481 4.396 0 1 JIAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)c1ccc2c(O)nc(O)nc2n1 587561316 PROOLHIOBAWUJK-CVKNYMHNSA-N 453.583 4.027 0 1 JIAF Cc1nc(C)c(I)c(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587655552 MOBSXDZTPMZJGS-UHFFFAOYSA-N 490.251 4.342 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3nc(C(F)(F)F)cc3C)c(=O)c3ccccc23)c(O)c1 587666869 GSDNJUMSYODCMY-UHFFFAOYSA-N 499.493 4.479 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN([C@@H](C(=O)O)c3ccc(F)cc3)CC2)N1 587736647 SWJGBLAFMFAUSA-ZUOKHONESA-N 465.338 4.379 0 1 JIAF COc1ccc([C@]2(/C=C\C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587806188 IOKFNHTTXDJLTK-OXKNQOOCSA-N 450.304 4.024 0 1 JIAF CCOC(=O)COc1cccc(-c2nc(-c3ccc(N(CC)S(C)(=O)=O)cc3)cs2)c1 587922445 CUTFZSGVOSAMOJ-UHFFFAOYSA-N 460.577 4.205 0 1 JIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2cccc(F)c2)([C@H]2CC[C@@H](C(=O)O)C2)N1 962976705 NXZBGHQSMXIWCU-WDMGYXCWSA-N 453.844 4.101 0 1 JIAF CCOC(=O)CCC[C@]1(C(F)(F)F)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963147283 YYTCIYCZCZDODY-XMMPIXPASA-N 494.510 4.476 0 1 JIAF Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4)cn3n2)c1C1CCOCC1 1772602964 FHCPECXOLAHGLH-UHFFFAOYSA-N 497.534 4.477 0 1 JIAF COc1ccc([C@H]2[C@H](C(=O)N3CCN(c4ccccc4C)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 201458241 YQULRLGYXPXABW-UHSQPCAPSA-N 499.611 4.455 0 3 JIAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)c(OC)c1OC 775075 COBKMQYDTRCLTE-KBXCAEBGSA-N 472.513 4.310 0 1 JIAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 3991150 KOXWKZKLXNZQAO-ZLPBPMGLSA-N 459.586 4.183 0 1 JIAF in-vivo CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N1CCOCC1 4215612 RGUIBWKOOOVNOL-LEWJYISDSA-N 483.403 4.339 0 1 JIAF COc1ccc(-n2nc3c(N4CCC[C@@H](C(=O)NCCc5ccccc5C)C4)nnc(C)c3c2C)cc1 8594446 APSYEZCZTQEVCR-HSZRJFAPSA-N 498.631 4.325 0 1 JIAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@@H](CC(=O)NS(C)(=O)=O)c2ccccc2)cc1 13756127 IETLIFYTCVLLRL-QHCPKHFHSA-N 490.629 4.257 0 1 JIAF CCCCN(CCCC)CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O 16040713 JVIMPGGISOZUKM-HSZRJFAPSA-N 452.643 4.291 0 1 JIAF biogenic Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1C 25969172 HSMFYEJVQNFBSX-BDYUSTAISA-N 455.602 4.070 0 1 JIAF COc1ccc(Oc2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)N=C2O 26580250 YIWWUAJBMCCROV-UHFFFAOYSA-N 451.523 4.355 0 1 JIAF COc1cccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)c1 27428867 ZKMGCRAOUHROOG-QHCPKHFHSA-N 466.559 4.272 0 1 JIAF C=C(N)NCCCC(=O)N[C@@H]1C[C@@H]2C[C@](c3cccc(O)c3)(C1)[C@@H](C)CN2CCCc1ccccc1 28522563 DLMJPGOLEWWFAJ-HZCYKZLFSA-N 490.692 4.052 0 1 JIAF CC(=O)c1cc(NC(=O)N[C@@H](C)C[C@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1 29129927 BIPWHXLJDZRBGR-CWVVSJDFSA-N 483.584 4.404 0 1 JIAF O=C1[C@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)CC12Cc1cc3ccccc3cc1C2 36286800 PEUJKQAYBIGLSJ-XRWGFLTKSA-N 493.603 4.074 0 1 JIAF COc1ccc(C2(c3ccc(OC)cc3)C(=O)N(C(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1 40411426 OXJSDALCSIQGFH-NDEPHWFRSA-N 456.542 4.112 0 1 JIAF CN(Cc1ccc(F)cc1)C(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 40892688 QEXKXDOIZQQGDC-XMMPIXPASA-N 459.521 4.458 0 1 JIAF O=C(NC1CC1)c1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)cc1 45387551 LGYLGPUCETXRAS-UHFFFAOYSA-N 456.473 4.446 0 1 JIAF COc1ccc(F)cc1-c1nc2c(NCCCNC(=O)C3CCC3)c(Br)cnc2[nH]1 84618051 RWFVTYXPQZEJCN-UHFFFAOYSA-N 476.350 4.253 0 1 JIAF CN1C[C@@H](c2ccccc2)NC(=O)CC/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C1=O 95665494 UKYKBTOPFTVQNT-IZRJIQLISA-N 467.997 4.019 0 1 JIAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccc(O)cc1 101396465 SHODGJYIWBCOSN-GEIIOTBESA-N 496.607 4.288 0 1 JIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(OC(F)F)cc1 146120739 KIKDAWSAGRPVKX-HNAYVOBHSA-N 461.509 4.125 0 1 JIAF O=C(Nc1ccc2scnc2c1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168296331 HCORAPKMMGFVPU-IYRWYFENSA-N 464.635 4.055 0 1 JIAF Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCC(C)CC3)CC2)c(C)o1 203707890 VWRQNPQHOUWYTL-UHFFFAOYSA-N 452.643 4.409 0 1 JIAF COc1ccc(Cc2nc(C)nn2-c2cc([C@H]3C[C@H]3c3ccc(C)cn3)nc(C)n2)cc1OC 205275032 DYJCHZJHKSHSMZ-UXHICEINSA-N 456.550 4.257 0 1 JIAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299878726 JPJWJYPEKJPWOX-UHMBXBFHSA-N 456.627 4.029 0 1 JIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1 586925778 JQYVEMJMBZGOCB-UHFFFAOYSA-N 491.285 4.443 0 1 JIAF COC(=O)c1cc2[nH]c(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)nc2cc1OC 586931265 PFRXWWBZEHREFG-UHFFFAOYSA-N 465.531 4.159 0 1 JIAF CCCCNS(=O)(=O)c1ccc2nc(COc3ccc(Br)cc3C)[nH]c2c1 586981060 KLPGKYJELAOARV-UHFFFAOYSA-N 452.374 4.291 0 1 JIAF CC[C@H](c1nc2ccc(I)cc2[nH]1)n1cc(I)c(C)n1 587184105 DTKDSIQUBXUYKR-CYBMUJFWSA-N 492.102 4.276 0 1 JIAF Cc1ccc([C@]2(C[C@H](C(=O)O)n3cncn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587336683 AJFXKWZVRKEGSG-GYZWWNDVSA-N 487.487 4.402 0 1 JIAF Cc1cc(N)c2c(c1)C(=O)C[C@](COc1ccccc1C(N)=O)(c1ccc(Br)cc1)O2 587371987 NMPGLMANUYYMBG-DEOSSOPVSA-N 481.346 4.378 0 1 JIAF Cc1nc(NCCCC(=O)O)sc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375284 MECHAKWJKNLAEE-RDPSFJRHSA-N 470.522 4.847 0 1 JIAF COc1ccc2c(c1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(O)c(OC)c(OC)c(OC)c1O2 587406660 CYVKRRPDABIROB-SANMLTNESA-N 479.485 4.332 0 1 JIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(O)c(OC)c2)Oc2cc(O)cc(O)c21 587477310 FMWTYQBSLYACOC-IGKIAQTJSA-N 492.480 4.034 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3COc4ccccc4O3)c(=O)c3ccccc23)c(O)c1 587665562 SEZOHSROXXLIEC-DEOSSOPVSA-N 471.513 4.096 0 1 JIAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCCC1 587766600 ODHKPXISTMJWKK-QKFKETGDSA-N 477.374 4.222 0 1 JIAF Cc1c([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cnn1C 963015701 MBQDOQBYCANTIK-OFVILXPXSA-N 462.937 4.278 0 1 JIAF CN1C(=O)C[C@H]2CN[C@](c3ccc4c(c3)CCC(=O)N4)(c3c(F)cccc3F)c3cccc1c32 963035148 ZPOKCKIIOMSIGL-OQRWROFFSA-N 459.496 4.195 0 1 JIAF COCCOc1cccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c1 963150622 GDQQLIHUGZLOMZ-SANMLTNESA-N 462.546 4.099 0 1 JIAF CCOC(=O)CC[C@]1(C(F)(F)F)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963450647 VGHLZMLJNZSCLK-YADARESESA-N 488.462 4.421 0 1 JIAF CCCC[C@@]1([C@H](C)CC)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963703764 NMOGLEBXFJUCIS-YZHNWUKRSA-N 452.595 4.150 0 1 JIAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@@H]2Cn2ccc(-c3ccc(F)cc3)n2)c1 1772599301 LRBYYJMSSHIJKG-XMMPIXPASA-N 457.509 4.343 0 1 JIAF Cc1cnc2c(cnn2-c2cc(NC(C)C)c(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cn2)c1 1772642841 VIBPVEQYSHRACJ-WGSAOQKQSA-N 450.587 4.004 0 1 JIAF CCOC(=O)c1c(N2CCN(c3ccccc3C(F)(F)F)CC2)c2ccccc2n(C)c1=O 1857642041 GOPGYGDNEFWMJN-UHFFFAOYSA-N 459.468 4.061 0 1 JIAF COc1cc2nc(N3CCCCC3)[nH]c(=NC3CCN(Cc4ccc(C)cc4)CC3)c2cc1OC 1857775159 BYDGBSYEIFZSOF-UHFFFAOYSA-N 475.637 4.444 0 1 JIAF C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 2723419 FKCWHMHZAOMMDK-AWEZNQCLSA-N 460.943 4.205 0 3 JIAF COc1cc(O)c([C@H](CCN2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1 13661631 OUVGTTCEDAXVTN-HSZRJFAPSA-N 476.573 4.482 0 3 JIAF c1c(CC2CCCC2)nnn1C[C@H]1CC[C@@H]([C@@H]2CC[C@H](Cn3cc(CC4CCCC4)nn3)O2)O1 15941111 SFAKVAPFJIMZNB-XPGKHFPBSA-N 468.646 4.130 0 3 JIAF COc1ccc(C2=Nc3ccccc3N(C(=O)c3cccnc3)[C@@H]2C(=O)NC2CCCC2)cc1 169341546 QALPMYMSVRALMZ-VWLOTQADSA-N 454.530 4.299 0 3 JIAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cccc(Cl)c3)c21 4758619 AJYJZVIEHXFMGO-UHFFFAOYSA-N 455.761 4.202 0 1 JIAF O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12Cc1ccccc1C2 13759395 KNKQFICBNCXQPO-UHFFFAOYSA-N 478.687 4.269 0 1 JIAF CO[C@H]1Oc2c(O)c(Br)cc3c2-c2c1cc(Br)c(O)c2O[C@@H]3OC 14825861 IBOLQTVCOMGQKN-HOTGVXAUSA-N 460.074 4.365 0 1 JIAF biogenic CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2OC)C1=O 15953547 ACSMIUVCSCVFCN-ATIYNZHBSA-N 461.562 4.060 0 1 JIAF biogenic O=C(C1CCCC1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)C2CCCC2)c1 27522632 LBGXXEIDBSNVNA-PSWAGMNNSA-N 464.606 4.414 0 1 JIAF COc1cc(C2=NN(C(=O)Cc3ccccc3)[C@H](Cc3ccccc3)C2)c(C)cc1OCC(=O)O 35002987 WJVHHQCJGKRLOZ-JOCHJYFZSA-N 472.541 4.257 0 1 JIAF COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCC(N)=O)c2=O)cc1 40952600 MAFNFIKYPHIRFH-UHFFFAOYSA-N 498.370 4.261 0 1 JIAF Cc1cccc(-c2cccc(CNc3nc(NCCc4ccc(O)cc4)nc(N4CCNCC4)n3)c2)c1 45201326 PVTKVIAMRPEZQX-UHFFFAOYSA-N 495.631 4.229 0 1 JIAF Cn1c([C@H](OCC(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc2)cc2ccccc21 45368895 AHUYUMVCEBSRID-MUUNZHRXSA-N 454.574 4.024 0 1 JIAF CNC(=O)c1cc(Oc2ccc3c(c2)C[C@H](C(=O)Nc2ccc(CN)c(C(F)(F)F)c2)CC3)ccn1 66128433 DTTIYMKMNDLWNE-MRXNPFEDSA-N 498.505 4.455 0 1 JIAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1 95585612 RISYSXQIQBIHKY-UHFFFAOYSA-N 459.634 4.207 0 1 JIAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccc(F)cc4)C[C@H]23)cc1 95875146 IYTVWWNZWZBHQV-FCEKVYKBSA-N 494.632 4.415 0 1 JIAF COc1ncccc1CNC[C@@H](C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C 114100413 AJVTYHYPVKOHDL-GOSISDBHSA-N 476.017 4.315 0 1 JIAF COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@H]1CN(C)CCO1 114821249 GIAAHKYAGINFFK-GFCCVEGCSA-N 450.873 4.023 0 1 JIAF Cc1cc(CNC(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O 169711423 NPHGKBSWDJAEPK-UHFFFAOYSA-N 484.394 4.274 0 1 JIAF Cc1noc(NS(=O)(=O)c2ccsc2[C@H](Cc2ccc3c(c2)OCO3)N=O)c1Cl 169715245 UHWSBKQVRQYUKF-NSHDSACASA-N 455.901 4.278 0 1 JIAF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(Cl)cc3C(=O)N2)CC1 205110836 MCNYOXUCCATPMS-IBGZPJMESA-N 488.371 4.058 0 1 JIAF CC1=CC[C@H]([C@H](C)C2=CC[C@]3(C)C(=C2C)C[C@]2(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4[C@H](O)C[C@@H]32)OC1=O 206313623 FESUCOVXUCGGEK-MTKQBDLNSA-N 494.628 4.487 0 1 JIAF O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(Cl)cc2)cn1 207812431 VKXSUDZZGJSCOW-JOCHJYFZSA-N 487.844 4.079 0 1 JIAF CN1C(N)=N[C@](C)(c2sc3c(-c4coc(-c5ccc(F)cc5)n4)cccc3c2F)CS1(=O)=O 208970121 HAFFQZUPNWJFBP-QFIPXVFZSA-N 488.541 4.307 0 1 JIAF CC(C)[C@@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 255277634 WQDDVZXELDXWCR-GUYYZXIUSA-N 462.671 4.497 0 1 JIAF COc1c(C)c(O)c(C(C)=O)c2c1[C@]1(C)C(=Cc3c(c(C)nn3-c3ccccc3)C[C@@]13CO3)O2 299836258 MZZYMBZNGLTRRA-RRPNLBNLSA-N 458.514 4.422 0 1 JIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)c1 587048707 LZMJNBNIFZYSEM-HJWRWDBZSA-N 470.913 4.402 0 1 JIAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c(I)cnc(Cl)c2[nH]1 587175924 YGMYDNACMXFGAV-NSHDSACASA-N 455.662 4.079 0 1 JIAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(I)cc3[nH]2)cc1 587245259 RSVABUMSECFYFN-UHFFFAOYSA-N 458.259 4.307 0 1 JIAF COc1ccc2c([C@@]3(C(O)O)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cccc2c1 587346027 AQZBRWNLDYRNMF-SHQCIBLASA-N 460.457 4.258 0 1 JIAF COc1cc2c3c(c1)O[C@](/C=C\N(C)C)(c1cc4c(cc1Br)OCCCO4)[C@@H](C2)C3=O 587416549 CSMRHGDGFJPMCV-ZEJUQZSHSA-N 486.362 4.337 0 1 JIAF Cc1cc2c(cc1Br)NC(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538527 AYDAHVXKHPLPAD-XMSQKQJNSA-N 452.260 4.272 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCC3(CC2)OCCO3)cc1 587599101 ZQIURUXFZVCOMZ-BVAGGSTKSA-N 459.498 4.438 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\N2CCC(C(=O)O)CC2)(C(F)(F)F)N1 587705107 LPEKOXNKLIEFTM-MLDDZWTGSA-N 465.285 4.190 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 587740155 WTTIEMWVOHYUSW-SKLCBMLGSA-N 458.100 4.220 0 1 JIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)c(N)c12 587747760 RSOFHMLBDNTZLH-BUBHHJDNSA-N 481.321 4.239 0 1 JIAF COc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1OC 587810856 YDHQZQVXZLZREO-AMXDTQDGSA-N 482.346 4.257 0 1 JIAF COc1cc(NC(=O)C(C)(C)n2cc(-c3ccc(OCCN4CCCC4)cc3)cn2)cc(OC)c1 618008019 AYBBBBWDVMDUEC-UHFFFAOYSA-N 478.593 4.416 0 1 JIAF Cc1ccc([C@@H](C)OC[C@H](O)CN2CCC[C@]2(C)Cc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653823117 AAAIGLFCNVJIAZ-QALKEJLXSA-N 465.590 4.090 0 1 JIAF CC(C)(C[C@@]1(c2ccc(F)c(F)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21)C(=O)O 962630480 FCZLDKIYKACRII-IZZNHLLZSA-N 468.500 4.356 0 1 JIAF COC(=O)CC[C@]1(c2ccc(Cl)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962676912 XZXXYGKDHKCEBF-DQEYMECFSA-N 452.938 4.184 0 1 JIAF COC(=O)C[C@H]1C(=O)N(Cc2ccc(C)o2)C=C[C@@]12c1ccsc1CCN2Cc1ccco1 962702830 HDHQWWXLXRVUPB-SQJMNOBHSA-N 466.559 4.232 0 1 JIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1ccccc1)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 963136463 FQPNPFOCKWBOIQ-OIFRIACISA-N 498.601 4.380 0 1 JIAF CC(=O)c1ccc(N(Cc2cn(-c3cccc(C(C)=O)c3)nn2)S(=O)(=O)c2ccccc2)cc1 1772617947 YXZQHEWUFYEWTO-UHFFFAOYSA-N 474.542 4.068 0 1 JIAF Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1[C@@H]1CCNC(=O)C1 1772649557 ARSLLTCMIOZESX-BOCKYXSRSA-N 493.599 4.189 0 1 JIAF O=C(CC1CCOCC1)Nc1ccc2c(c1)[C@H](N1C[C@@H]3CC[C@H](C1)N3C(=O)C1CCCC1)CC2 1857563912 UOLKCAGCARVCNS-RMTZWNOUSA-N 465.638 4.295 0 1 JIAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(C)=C3C2)OC[C@H]1OC(C)=O 2356330942 DKBVAGXUMFWZAV-PQFCIREKSA-N 480.598 4.240 0 1 JIAF COc1cc([C@@H]2COc3cc4c5c(c3[C@@H]2O)CCc2c(OC)cc(O)c(c2-5)CC4)cc(OC)c1O 2356369299 QEZLQXGBAYQURI-XRHLQHRESA-N 476.525 4.197 0 1 JIAF C[C@H](O)Cc1cc(=O)c2c(CCCCCC[C@H](O)[C@H](O)CCCCCC(C)(C)O)cc(O)cc2o1 2356714864 LVSJIUVBRUVOBV-WDJPJFJCSA-N 492.653 4.358 0 1 JIAF COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@](C)(CC[C@]4(O)C(C)(C)OC(=O)CC[C@]24C)O3)cc1 2356728547 MOBUBGUDFJFGGR-BECWTDFISA-N 468.546 4.272 0 1 JIAF COc1ccc(CCNC(=O)c2ccc3c(c2)[C@H](NC[C@H]2CCCO2)CC(C)(C)O3)cc1OC 764921 JGGRYOBZBYTCOR-IFMALSPDSA-N 468.594 4.047 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)cc1OC 770025 KSPVXOKWPZYLCB-AHKZPQOWSA-N 473.573 4.221 0 1 JIAF CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 776616 GTKCBCFTGRDZAX-GGAORHGYSA-N 497.661 4.213 0 1 JIAF COc1ccc(CN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1 777592 KPNAWZYNRNVTLG-SANMLTNESA-N 493.648 4.074 0 1 JIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4153913 ZVOCEMUYZRLKQE-MCOVPRHSSA-N 488.584 4.296 0 1 JIAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)c2cccnc2Oc2ccccc2)C1 4209784 KGYGXJAQPGETPY-WIOPSUGQSA-N 488.588 4.172 0 1 JIAF CCc1ccc(-c2ccc(C(=O)N[C@H]3CCCCN(CC(=O)Nc4cccc(CN)c4)C3=O)cc2)cc1 13588674 DXEPZNUUUFFFTR-MHZLTWQESA-N 498.627 4.124 0 1 JIAF O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1 13731009 PCSTYAWFKNTZEG-DEOSSOPVSA-N 454.567 4.157 0 1 JIAF COc1cc(O)c(C(=O)O[C@H]2C[C@]3(C)C2=C(CO)[C@H](O)[C@H]2CC(C)(C)C[C@H]23)c(C)c1Cl 14681167 OMAGQTXDHXASNM-TVADJABPSA-N 450.959 4.014 0 1 JIAF endogenous,in-man COc1cc(OC)c([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)cc1OC 19901226 NXUQELIHCQUIFW-QHCPKHFHSA-N 470.566 4.016 0 1 JIAF Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 26377198 JFNANCYIHVAEQV-RRPNLBNLSA-N 497.595 4.280 0 1 JIAF in-vivo N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1F)CS2)c1ccccc1 28121818 WVAOLSBXBIROBU-FCHUYYIVSA-N 477.536 4.350 0 1 JIAF O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccc(O)cc1)C2 33972188 FTLYXYGCHVEUIT-AREMUKBSSA-N 463.486 4.050 0 1 JIAF COc1ccc([C@H]2/C=C/CN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2cccc(F)c2)cc1 34960807 QZHHNLYINPZOFI-QBHGEWLWSA-N 494.588 4.473 0 1 JIAF Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1 40424180 UZLFJOXUSYBNKZ-UHFFFAOYSA-N 453.608 4.248 0 1 JIAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)c1 43527324 MMKHKFDEQQNXSO-OTNCWRBYSA-N 479.694 4.063 0 1 JIAF biogenic Cc1cc(CN2CC(C(=O)O)C2)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1 49792962 PSYRPGKNBHSBJV-UHFFFAOYSA-N 477.609 4.103 0 1 JIAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCCN2CCCC2=O)cc1 82180198 LOGGKGFGGBOCIG-UHFFFAOYSA-N 498.587 4.213 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccn1)CC31CN(Cc2cccc(F)c2)C1 95661389 LEPJIFUJBDPEEJ-VWLOTQADSA-N 472.564 4.013 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)N(C)C[C@H]1C 95688655 BTNLJZNTSQHFEG-DGGJZMOXSA-N 489.016 4.420 0 1 JIAF CN(C)CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)CC1 96168061 QGMQHSSHYHVOOM-UHFFFAOYSA-N 470.577 4.038 0 1 JIAF COc1ccc(-c2cc(C(=O)NC(C)(C)C(=O)NCC[C@@H]3CCCN3C)c3ccccc3n2)cc1 96913767 UOSNWYQRZMFGMP-FQEVSTJZSA-N 474.605 4.019 0 1 JIAF CNc1ccc(-c2nc(=O)n(CC[C@@]3(C)CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131461 MEMZMTDLGYXQLT-AREMUKBSSA-N 485.548 4.001 0 1 JIAF CC(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 143207638 ZZSFUNHOPNGTQD-SIKLNZKXSA-N 471.450 4.300 0 1 JIAF CC(=O)O[C@H](C[C@@H]1OC1(C)C)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1 166703252 NBDCCCXWGUCCCA-BFQXHNSOSA-N 451.563 4.483 0 1 JIAF COCCOc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccon2)cc1 169696879 YNWWYVMHHXNAGJ-XMMPIXPASA-N 488.544 4.110 0 1 JIAF Cc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 231379150 VDAVUMVOLPLENV-XWFZLUIHSA-N 497.546 4.296 0 1 JIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@H]2c1ccc(OC)cc1 299881143 NMBRQKGRWJWQEW-HIGZOWMMSA-N 471.550 4.117 0 1 JIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@@H](O)c6ccccc65)[nH]c4c3)cc2)CC1 586901312 GRIJDDYGKCKAEG-SHQCIBLASA-N 481.600 4.132 0 1 JIAF COC(=O)c1cccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c12 586968155 KRWLKOWTNYWRDC-HUUCEWRRSA-N 463.563 4.199 0 1 JIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@H]4OCCc5ccsc54)[nH]c3c2)cc1 587035831 UHOXHZPJGJCPIZ-HXUWFJFHSA-N 455.561 4.290 0 1 JIAF COC(=O)c1cc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2c(F)c1Nc1ccccc1 587226156 WAYNQBBTFREOOJ-OAHLLOKOSA-N 462.481 4.316 0 1 JIAF O=C1c2ccc(O)cc2O[C@@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)[C@@H]1c1ccc(F)cc1 587339419 VYNSWJCFDRXICL-FYYLOGMGSA-N 460.429 4.241 0 1 JIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575772 DETDFMYVOMYBMG-SHQCIBLASA-N 488.496 4.059 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)([C@@H]2CN(C)CCO2)N1 587705178 XHVSSQJPJZIXGH-LZHZSBQWSA-N 453.783 4.350 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(c3ccc(F)c(F)c3)N=C2C(=O)O)N1 587724420 HVDCNEGVKCWTCC-CFMSYZGJSA-N 466.257 4.070 0 1 JIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587801000 IMIWSOLROLQPHE-PSLXWICFSA-N 478.358 4.287 0 1 JIAF Cc1ccc(-c2csc(NC(=O)NCC(=O)COc3c(F)c(F)cc(F)c3F)n2)cc1 621477571 CQRXFZVSWKPOBS-UHFFFAOYSA-N 453.417 4.445 0 1 JIAF CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OCC=C(C)C)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O 653703235 XRHRBPSOJYHQQK-KOFRSBIISA-N 472.578 4.071 0 1 JIAF C[C@H]1CN(C)C[C@]12c1ncccc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962472464 HEFFJKGFODYWCH-MATGHHGYSA-N 483.568 4.119 0 1 JIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(O)cc2I)N1 963190911 YJJHFRKCZONMSV-SWLSCSKDSA-N 497.638 4.357 0 1 JIAF COc1ccc(-c2nc(C)c([C@@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)s2)cc1OC 963521876 CZLINCMTAJJYKZ-XDHUDOTRSA-N 454.548 4.012 0 1 JIAF CC(=O)Nc1ccc(F)c(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1 1772589190 RPIKKEALPAYCDX-UHFFFAOYSA-N 492.898 4.036 0 1 JIAF O=C(c1nccs1)N1CCN([C@@H]2CC(=O)N(c3cccc(-c4cccc(Cl)c4)c3)C2)CC1 1857762393 OQHVPMGEEKCQDL-OAQYLSRUSA-N 466.994 4.027 0 1 JIAF C[C@@H]1[C@H]2CC[C@@]3(CC[C@]4(C)C(=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]13)C(=O)OC2 2356469937 ICYLFQBETKCDHZ-GZGFUCTGSA-N 486.693 4.485 0 1 JIAF CC(=O)N1CCC[C@@H]2[C@H](C[C@@H]3CC[C@]4(O)[C@H]5C[C@@H]6[C@H](C[C@@H](C)C[C@@H]6C[C@@H]4N3)N(C)C5)C[C@H](C)C[C@@H]21 2356597022 RUKJFUNEPHWKAK-ONVLYWDQSA-N 485.757 4.288 0 1 JIAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3S(=O)(=O)c3ccccc3)on2)c(C)c1 61906437 ZPWJCOIAEQPHFB-NRFANRHFSA-N 455.536 4.160 0 3 JIAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2)c(OC)c1 4296324 JBELEUUSZGVHOO-VWNXMTODSA-N 471.985 4.051 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C[C@H]3Cn4c(nc5ccccc54)[C@@H]3N2c2ccccc2)cc1 12509607 ASDZOMVZXBAZEU-GKBBYZSKSA-N 452.558 4.354 0 1 JIAF COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCC(C)C)cc2)cc1 13490299 UXKBFQZGWRNMCB-DEOSSOPVSA-N 455.599 4.103 0 1 JIAF O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2)ccc2c1CCCC2 14964478 RTRXMZICIAUILM-UHFFFAOYSA-N 471.623 4.352 0 1 JIAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1C[C@H]31 22933092 QLBBWWUOSBXYAX-IMBLYGSISA-N 495.667 4.227 0 1 JIAF N=C(N)c1cccc(C(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c1 26392107 MDVRPUVKVLBCJM-UHFFFAOYSA-N 497.643 4.344 0 1 JIAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)NCC(F)(F)F)s1 28827374 UCUDEDZIYPIDMZ-BZNIZROVSA-N 492.514 4.409 0 1 JIAF CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)c1ccccc1 40422248 ATJHVNRESWKJTC-IDMHFEHQSA-N 477.326 4.387 0 1 JIAF CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)cc(C(=O)Nc3nccs3)c2)cc1 43010440 ZQZPYXYBKICQDC-UHFFFAOYSA-N 474.560 4.149 0 1 JIAF C=CC(=O)Nc1cc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1 45495434 POJLWIIYPDNVPE-UHFFFAOYSA-N 484.959 4.239 0 1 JIAF O=C(CCCN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21)N1CCOCC1 45495637 KRDUCGPVYRTRJL-UHFFFAOYSA-N 482.382 4.095 0 1 JIAF COc1c(NCCNc2cccc3ccccc23)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 72125772 MZUYZAKUMHAITK-UHFFFAOYSA-N 476.508 4.442 0 1 JIAF CC(C)(C)c1ccc([C@@H](O)CNc2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)cc1 73223014 OLYYIVZHAOALHJ-IZLXSDGUSA-N 478.633 4.193 0 1 JIAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1cccc(C)c1)[C@@H](CO)N2 95877799 QETOKCOKKHDRTB-YMVVMYQSSA-N 464.587 4.209 0 1 JIAF COc1ccccc1OCCN1CC[C@H](COc2cccc3[nH]c4ccccc4c23)OCC1=O 96939448 OVWICAGNIUPMNS-LJQANCHMSA-N 460.530 4.405 0 1 JIAF NC(=O)c1cccc2c(NCc3ccc(F)c(NC(=O)c4ccc(Br)cc4)c3)ncnc12 114348317 SWEZOINTKPVMEG-UHFFFAOYSA-N 494.324 4.495 0 1 JIAF CCCn1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(OC)cc21 114361342 HXDSVSLGJAXARN-UHFFFAOYSA-N 478.549 4.145 0 1 JIAF CN(C)CCCN1C(=O)[C@H](CCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21 169319126 RMIGOVLHAAOKHT-XMMPIXPASA-N 483.056 4.040 0 1 JIAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1OCCCO 169696649 DSNFZYHIBCAQJG-YADHBBJMSA-N 478.570 4.070 0 1 JIAF CC1=Nc2ccnn2[C@H](c2cc3ccccc3o2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720834 TUGYKJSAFVVHHI-JWQCQUIFSA-N 457.509 4.429 0 1 JIAF O=C(OCCF)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCCF 195290340 JFMYYNPBZLJDKB-TVFCKZIOSA-N 463.306 4.100 0 1 JIAF C/C=C/c1cccc(-c2nc(C(=O)N(C)C)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 198682720 RNMVFZAVZZIVNY-IMZODUIDSA-N 455.624 4.185 0 1 JIAF CCOC(=O)N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC)cc2[C@H]1Cc1cccc(Cl)c1 199767364 FWAWHSQIWVHPGT-DHIUTWEWSA-N 495.041 4.045 0 1 JIAF COc1cc(OC)c2ccn(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2n1 201533261 YPUVTTDAGLGYLP-UHFFFAOYSA-N 472.505 4.166 0 1 JIAF COC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1 205609500 NPBLGJIZEAGKJL-LOSJGSFVSA-N 475.589 4.137 0 1 JIAF Cc1cnc(-c2ccc(-c3cccc4c(F)c([C@]5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)cc2)nc1 219640921 XCFPWNHBKYXEDS-DEOSSOPVSA-N 495.605 4.278 0 1 JIAF COc1ccc2c(c1)[C@]1(C(=O)N2Cc2ccccc2)C2=C(COC2=O)Nc2[nH]nc(-c3ccccc3)c21 299863112 KQXNOLFOEGSOOT-LJAQVGFWSA-N 490.519 4.155 0 1 JIAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@@H]3C(=O)N[C@@H](C)CO)ccc2c1 299879389 KQJSVTXTVPXFDH-IHKGIWLBSA-N 496.648 4.015 0 1 JIAF Cc1ccn2c(CN3CCN(Cc4c(C(C)(C)C)nc5nc(C)ccn45)CC3)c(C(C)(C)C)nc2n1 473090583 WMUBTOKHVQDGRF-UHFFFAOYSA-N 488.684 4.302 0 1 JIAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3ccc(N4CCOCC4)c(F)c3)ncc2Cl)c1 473102937 LVOATOUHSGHDGK-UHFFFAOYSA-N 482.947 4.008 0 1 JIAF CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)C2CC2)c2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587096672 GHAKEFMGPOVJIW-MBSDFSHPSA-N 453.494 4.437 0 1 JIAF COC(=O)c1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c12 587173631 YYVDNYILGNPBJS-HNNXBMFYSA-N 489.551 4.123 0 1 JIAF C=CN1CC[C@@H]([C@]2(c3cc(OC)cc(OC)c3)CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587476003 SEHCWENURZZXHA-QFQXNSOFSA-N 451.519 4.215 0 1 JIAF Cc1ccc2c(c1Br)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587548585 UZJWAEWPWBSBFK-VGOFRKELSA-N 452.260 4.272 0 1 JIAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O[C@H](C)C(=O)O 587591252 BVOXUHCMZIUPQM-CGOGNOBXSA-N 450.443 4.346 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)c(O)c1 587667707 QOHKDYVPUPDPCI-UHFFFAOYSA-N 463.559 4.008 0 1 JIAF Cc1ccc(Br)c2c1NC(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587683496 NOBMVQSGXVPHBK-LZVRBXCZSA-N 454.137 4.389 0 1 JIAF O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccc(N3CCCC3)nn2)cc1 653763865 LMWQGAKXUZKVSM-UHFFFAOYSA-N 467.529 4.397 0 1 JIAF COc1ccc([C@@]2(c3c[nH]c(C(=O)NCc4ccco4)c3)NCCc3ccc(F)c(C)c32)cc1 962377729 SBTXBNMZIKUQGC-MHZLTWQESA-N 459.521 4.431 0 1 JIAF CC(=O)c1ccc2c(c1)[C@](c1cccs1)(c1nccn1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962626132 DWQULWVADFRWNJ-DFBJGRDBSA-N 481.574 4.223 0 1 JIAF Cc1ccc([C@]2(c3cccc(CN4CCOCC4)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)c1 962891218 CTKNQDFPRQIHDD-YTMVLYRLSA-N 474.576 4.166 0 1 JIAF CCOC(=O)Nc1ccsc1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963146193 NLIMQEQRYFUQLL-OLZOCXBDSA-N 453.542 4.109 0 1 JIAF COc1ccc(Cl)c2c1CCN[C@@]21C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21 963257978 MWASOYWUPAXAJB-AREMUKBSSA-N 461.949 4.032 0 1 JIAF Cc1ncccc1-c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cnc1N1CC[C@@H](O)C1 1772575601 GSNGSBNZMKAQAV-QGZVFWFLSA-N 458.440 4.174 0 1 JIAF NCCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772623331 LWELCNSHHUYGET-UHFFFAOYSA-N 492.942 4.058 0 1 JIAF CCOC(=O)c1ccc(NC(=O)Nc2nc3c(s2)C[C@@H](N2C(=O)c4ccccc4C2=O)CC3)cc1 1857653617 MXHJSWQRKMSSJT-INIZCTEOSA-N 490.541 4.117 0 1 JIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](NC(C)=O)C(=O)O)[C@H](O)CCCC(=O)O 2356341971 BGGYAYMMFYBWEX-ZRBLBEILSA-N 481.655 4.489 0 1 JIAF CC[C@H](C(C)C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356419528 WADMTJKRYLAHQV-FPGBXJCRSA-N 478.714 4.196 0 1 JIAF CC(=CC(=O)O)CC[C@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@H](O)[C@]2(C)C(CO)=CCC[C@@H]21 2356497213 FIJYSEWOBHAWFY-WBNSHVLOSA-N 470.606 4.306 0 1 JIAF CC[C@H](CC[C@@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC1CCCCC1 2356778938 HWDNZMVHDRITLB-AGILITTLSA-N 491.673 4.269 0 1 JIAF CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO 13118613 GBWVTLCKTIWISW-AWVRMFGXSA-N 476.573 4.367 0 3 JIAF COc1ccc(CCNC(=O)[C@@H]2C[C@H]3Cn4c(nc5ccccc54)[C@@H]3N2Cc2ccccc2)cc1 59796549 HOCVPBZRBCNOGJ-WDDWZANVSA-N 466.585 4.349 0 3 JIAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 773911 UPFQVAMRCBZPIC-MOPGFXCFSA-N 482.533 4.076 0 1 JIAF O=C(NCCOCCO)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4054878 IFCMYVHXQVIUFU-UKILVPOCSA-N 464.949 4.224 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1 4080554 RZZZDFMFBKZRMQ-ISKFKSNPSA-N 465.937 4.348 0 1 JIAF CCCCOP(=O)(OCCCC)OCN1C(=O)[C@H](CC(C)C)N(CC2C=CC=C2)S1(=O)=O 27623155 FTQHMAUDYUUOTF-FQEVSTJZSA-N 492.575 4.248 0 1 JIAF CN1CCN([C@@H](CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(N)cc2)CC1 28646246 RKFYMGYINDCBFS-HKBQPEDESA-N 485.720 4.351 0 1 JIAF FC(F)(F)c1ccccc1O[C@@H](c1cccc(I)c1)[C@H]1CNCCO1 28881223 SQWQWSORIRRKHB-SJORKVTESA-N 463.237 4.419 0 1 JIAF COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)c(I)cc1O 28881921 VNJGKVOWTSYDAX-UHFFFAOYSA-N 484.403 4.467 0 1 JIAF CC(=O)Nc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-] 29037766 XKNNECUTKBJYKO-UHFFFAOYSA-N 475.570 4.440 0 1 JIAF CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21)C(=O)Cc1ccccc1 29125553 LTQWLBMIVDHSPF-UHFFFAOYSA-N 460.965 4.160 0 1 JIAF COc1ccc(Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)c(OC)c1 34855325 MIZCZJMBHBJVJA-UHFFFAOYSA-N 469.545 4.353 0 1 JIAF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO[N+](=O)[O-])[C@H]4O[N+](=O)[O-] 40865410 HJNNGVAJJXQRLG-FDSZRRAQSA-N 468.547 4.364 0 1 JIAF COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)c3)c2c1 40974150 PUJGLMYFIYRHIV-UHFFFAOYSA-N 484.917 4.491 0 1 JIAF CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1 43193892 IPEPGFPFPSBAND-UHFFFAOYSA-N 450.461 4.395 0 1 JIAF CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C)n3)c2)o1)C1CCCCC1 58592479 KABNCEKFOYZBNB-RUZDIDTESA-N 488.588 4.005 0 1 JIAF COCCCC[C@@](O)(c1ccccc1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1 72114528 JXBJYKLMRBZDEK-MMMNJCRCSA-N 494.676 4.003 0 1 JIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)NCc3ccccc3)cc2)cc1)C(=O)O 73139753 HKAJAJXIVKSJEH-HSZRJFAPSA-N 482.558 4.030 0 1 JIAF CCNc1nc(NCCCCNC(=O)c2cc(F)ccc2C)nc2cc(OC)c(OC)cc12 82119832 KYPZBCAVGZTGJP-UHFFFAOYSA-N 455.534 4.148 0 1 JIAF Nc1ccccc1CNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181835 KAGZHHUAZWHDJE-VWLOTQADSA-N 490.648 4.327 0 1 JIAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccc(F)cc4)nn3c2)c1F 84653410 YTRWDVJJURISGM-UHFFFAOYSA-N 489.479 4.218 0 1 JIAF COc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 84654016 YHSOLZWPDFDYDI-UHFFFAOYSA-N 495.557 4.100 0 1 JIAF C[C@H]1C/C=C\C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)OC[C@@H](c2ccccc2)NC1=O 95576609 ZYUUFTRHRLWMTH-PUWHGRQFSA-N 468.981 4.349 0 1 JIAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@@H]1C 95663582 WJKSFTDVZIMVMK-DMPWYTOCSA-N 474.989 4.078 0 1 JIAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccccc2)O3)c1 95700387 OMJKSUXKOSBROH-GNMOFYLKSA-N 489.616 4.109 0 1 JIAF COc1ccc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc1 96273494 QRGYLDUMOLMZRF-XHCCPWGMSA-N 458.514 4.033 0 1 JIAF COc1ccc([C@@H]2NC(SC(C(C)=O)C(C)=O)=N[C@H](c3ccc4c(c3)CCCC4)C2=O)cc1OC 102033099 LAVYESZAAOMDQS-RPWUZVMVSA-N 494.613 4.173 0 1 JIAF COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(-c3cnn(C)c3)nc2)c2ccccc12 103245362 NNCNYJJGXSILJI-UIOOFZCWSA-N 470.573 4.268 0 1 JIAF C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 104489914 ZWGXRXVLJUBAPE-SCTSWAKVSA-N 450.579 4.266 0 1 JIAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(F)c1)[C@H](CC(=O)O)c1ccc(Cl)cc1 207301652 CKENTTPSIHGISN-OAQYLSRUSA-N 490.959 4.435 0 1 JIAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(S(C)(=O)=O)cn3)cc2)C2CC2)CC1 223640978 JBZGMTVNPMBKHO-UHFFFAOYSA-N 499.633 4.156 0 1 JIAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](C)CCc1ccccc1 299888148 ZXWZLMXLTLLNPE-QXOCMIBSSA-N 464.606 4.285 0 1 JIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc([C@@H](N)N=O)cc3[nH]1)C(=O)OC2 586914989 DVVFAVDZMVCCEQ-QPIIJUGTSA-N 450.495 4.101 0 1 JIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc([C@@H](N)N=O)ccc4[nH]3)cc2)c1C(F)(F)F 587114770 HDGCUMRFGKQWNB-SFHVURJKSA-N 458.400 4.335 0 1 JIAF CC(C)(C)OC(=O)N1CCO[C@H]([C@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587583143 QWCAADDFGVDARM-WOVHNISZSA-N 467.518 4.139 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587680899 IINPWQRBXFAIJX-NIVTXAMTSA-N 454.137 4.389 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccccc2C(F)(F)F)N1 587712352 OZKPMYHBSFYZEO-ADLMAVQZSA-N 480.321 4.429 0 1 JIAF COc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCC(=O)O 587794129 OIHGTQGGGGNBHA-QKVFXAPYSA-N 452.320 4.248 0 1 JIAF CCC(CC)[C@]1(c2c[nH]c(C(=O)NCc3cccnc3)c2)c2ccsc2CCN1C(N)=O 962721519 ZTENKQFIESZCSN-DEOSSOPVSA-N 451.596 4.018 0 1 JIAF CCOC(=O)CCCCC[C@]1(c2ccccc2CN2CCC2)NCCc2nc3ccccn3c21 962982723 JOUKJPCVCJFOLI-MUUNZHRXSA-N 460.622 4.443 0 1 JIAF Nc1ccc2c(c1Cl)[C@]1(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)c1ccccc1C2=O 962982986 XWQRDNHTSNSWCQ-QMHKHESXSA-N 475.278 4.289 0 1 JIAF CC(C)(C)c1ccc([C@@]2(C[C@@H](NCc3ccco3)C(=O)O)NCCc3c(C(=O)O)cccc32)cc1 963135097 WRHOBMRHIABHMT-UFHPHHKVSA-N 476.573 4.298 0 1 JIAF CCOC(=O)CCC[C@@]1(c2cc(OC)c(OC)cc2OC)N[C@H](C)Cc2c(OC)ccc(OC)c21 963641521 XKMIOFVKHABFIE-CRYYWNKWSA-N 487.593 4.241 0 1 JIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccnc3C(F)(F)F)c2)CC1 1772631252 SZQDSVZUUPZLDE-UHFFFAOYSA-N 462.516 4.479 0 1 JIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 1772632086 MKAPLDRSQYHABE-HSZRJFAPSA-N 480.565 4.173 0 1 JIAF Oc1nc(C2CCN(CC3CC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772655956 BBZVGUGRXNTMGT-GOSISDBHSA-N 464.639 4.212 0 1 JIAF CCCS[C@@H]1C[C@@H](c2ccccc2F)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857615226 QOJURTCWGMUOFD-HLAWJBBLSA-N 451.585 4.482 0 1 JIAF O=C(c1nccs1)N1CCN([C@H]2CC(=O)N(c3cccc(-c4ccc(Cl)cc4)c3)C2)CC1 1857643541 HRRBRYLKUQZEFW-NRFANRHFSA-N 466.994 4.027 0 1 JIAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 2356294474 PEBHESSCYPKNNR-OAHLLOKOSA-N 475.467 4.385 0 1 JIAF COc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 2356381574 RIJAGWIAQQKBAO-GAZXMLTASA-N 454.475 4.109 0 1 JIAF COC1=C(C(C)C)[C@@H]2CC=C(C)[C@@H]3O[C@](C)(OC)[C@@H]4C(=O)OC(=C(C)CC[C@]2(C)OC1=O)[C@@H]34 2356395481 QENNRKFMCLCAJM-GUXKXADFSA-N 460.567 4.429 0 1 JIAF Cc1cc2nc3n(c2cc1C)C[C@@H]1C[C@@H](C(=O)NCc2cccc(Br)c2)N(C)[C@H]31 103675264 LRIFKLKGLGSUDN-NDXORKPFSA-N 453.384 4.107 0 3 JIAF O=C(c1ccncc1)N(Cc1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 595412 LJJBSQURNXQCRI-UHFFFAOYSA-N 462.375 4.092 0 1 JIAF COc1ccc(CCNC(=O)[C@H]2C[C@@H]3Cn4c(nc5ccccc54)[C@@H]3N2c2ccccc2)cc1 12509526 ASDZOMVZXBAZEU-LIKDZFNVSA-N 452.558 4.354 0 1 JIAF O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCc2ccccn2)ccc2c1CCCC2 14964553 ZBSXTMKDEPZBFP-UHFFFAOYSA-N 451.548 4.114 0 1 JIAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(NC(=O)Nc3ccc(Cl)cc3)ccc2=O)cc1 25435744 BUVMSSCIAJLVEK-AEFFLSMTSA-N 492.963 4.414 0 1 JIAF biogenic COc1cc(CCC(=O)N[C@H](CN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)C(C)C)ccc1O 27559746 WMAMQHJMRPSXOU-MUXSNRJPSA-N 468.638 4.480 0 1 JIAF NC(=O)c1ccc(Sc2cnc(NC(=O)NCc3nc(-c4ccccc4)c[nH]3)s2)cc1 28864099 ZTNDIUYXUCXBDY-UHFFFAOYSA-N 450.549 4.105 0 1 JIAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(N)c1 29558279 MTDMSLZNTQIYMA-DQEYMECFSA-N 486.701 4.056 0 1 JIAF CCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1 40872686 WAZKNLDRBXLKFS-UHFFFAOYSA-N 484.449 4.282 0 1 JIAF O=C(N[C@H](COCc1ccccc1)C(=O)NCC1CCCCC1)c1coc(-c2cccs2)n1 82085929 CFRIGJARIZPAPE-HXUWFJFHSA-N 467.591 4.415 0 1 JIAF CCNc1nc(N2CCCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc2cc(OC)c(OC)cc12 82118863 YCKICSCYQIVUTB-UHFFFAOYSA-N 499.999 4.093 0 1 JIAF CSCC[C@H](Nc1nc(-c2cccc(Br)c2)cs1)C(=O)NC[C@@H]1CCCO1 82192826 RMBGDSMUETXREK-HOTGVXAUSA-N 470.458 4.401 0 1 JIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 95709428 YQGAKIQJRGADCP-MHPIHPPYSA-N 495.595 4.170 0 1 JIAF C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1 96900077 ZOPDDGXLIPKBAL-JOCHJYFZSA-N 478.600 4.146 0 1 JIAF CCOc1ccc(-c2nn(-c3ccccc3)cc2C2=NO[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 101819986 RMEOYYXZIVFGCS-OZXSUGGESA-N 478.508 4.231 0 1 JIAF Nc1nc2c(s1)CCC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1 103252158 JCWSKAVOGRUMKE-FBHSLPMESA-N 462.619 4.181 0 1 JIAF C#CCN1CCO[C@@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1 114821408 IITQZRHWHKBKFG-MRXNPFEDSA-N 473.360 4.402 0 1 JIAF CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc1N1CCOCC1 118173880 DUQROWFWGPCCNR-UHFFFAOYSA-N 456.959 4.395 0 1 JIAF CN(C)C(=O)CCCOc1cc(-c2cncnc2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144847463 GHVLIHJXAKGKQO-QHCPKHFHSA-N 457.452 4.169 0 1 JIAF Cc1ccc(NS(=O)(=O)c2cccc(-c3cccc(OC(F)(F)F)c3)c2)c(S(N)(=O)=O)c1 148404315 SMWQWMWWLRBXBX-UHFFFAOYSA-N 486.493 4.009 0 1 JIAF NC(=O)c1nn(-c2ccc(O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 150270762 KQQDAULWHFSOKP-UHFFFAOYSA-N 458.905 4.348 0 1 JIAF CCCCCCC(=O)[C@H]1C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195063656 IGWSACAMCHLYDB-VGVYUKJGSA-N 451.607 4.479 0 1 JIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)no1 221672678 SFLSLKNYLURLGQ-FIXISWKDSA-N 464.309 4.318 0 1 JIAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O)cc(O)c12 587536912 YIIBUDISBODETC-SHQCIBLASA-N 458.466 4.246 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CC(N)=O)c3ccc(Br)cc23)N1 587684802 PNYHJCFTRYTKFP-SBKAZYGRSA-N 495.190 4.414 0 1 JIAF COc1cc(OC)c([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587806179 IOERUROIFCXKER-AMXDTQDGSA-N 482.346 4.257 0 1 JIAF CC(C)[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 653788933 DASBULWGLYMECT-AUSIDOKSSA-N 485.592 4.015 0 1 JIAF Cc1ccc(CC[C@@]2(c3ccc(F)c(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963213848 ICJKTRCETTTWOM-VMODYCNZSA-N 492.982 4.145 0 1 JIAF Cc1ccc(-n2nc(C3CCN([C@@H]4CC[C@H]5C[C@H]54)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 1772570280 NDRPCEBTEPCJNG-NIRIFSCTSA-N 481.604 4.454 0 1 JIAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(OC(F)(F)F)cc4)CC3)n2)c1 1772582719 BNTXUDCCOJVFAB-UHFFFAOYSA-N 472.471 4.257 0 1 JIAF CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCN[C@@H](C)C5)cc4)c3)ccc12 1857652330 YNHJPZGAPCVLMT-IBGZPJMESA-N 495.583 4.437 0 1 JIAF CN(C)CCCCNC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@H]3C=CC=C[C@@H]3C2=O)cc1 1857654425 BVZWOXQMORIAIO-DQEYMECFSA-N 489.595 4.394 0 1 JIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3[C@]3(O)COC(=O)C3)[C@]12C 2356632206 XNIAYLYURQDDLT-OPKJJHNHSA-N 472.622 4.380 0 1 JIAF C[C@@H]1C[C@H](C)[C@H](O)C(CN)=CC=CC[C@H]([C@@H]2CCC[C@@H]2C(=O)O)OC(=O)C[C@@H](O)[C@H](C)C[C@H](C)C1 2356687971 HSRFFKHGZLNWNZ-VYRHLEITSA-N 493.685 4.071 0 1 JIAF C[C@@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356812979 CBUDWRGEUSIPLO-PXKMLIIOSA-N 489.697 4.469 0 1 JIAF COc1ccccc1CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 790373 JPPJUASGLBJLST-LOSJGSFVSA-N 494.632 4.129 0 1 JIAF O=C(N[C@H]1N=C(c2ccccc2F)c2cc(Cl)cc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 3799626 JWORSWLPPNYFJH-XMMPIXPASA-N 472.907 4.457 0 1 JIAF CCN(CC)C(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841051 QXVLJJMJLQPOCO-NWVKHJTRSA-N 456.652 4.484 0 1 JIAF biogenic CC(C)(CO)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4208546 NQOJVEVUMOMSFG-HKUYNNGSSA-N 483.765 4.468 0 1 JIAF COC(=O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 13489958 IKIDYUZRZURTHB-UHFFFAOYSA-N 495.023 4.204 0 1 JIAF Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2ccc(OCc3ccccc3)nc21 26830853 WTFQZRMVXHJCSA-HXUWFJFHSA-N 474.542 4.020 0 1 JIAF CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28346183 YPEBFRLSFJTTLH-CQSZACIVSA-N 475.394 4.206 0 1 JIAF COCCN(CCOC)c1cc(C)nc2c(-c3ncc(C(F)(F)F)cc3Cl)c(C)nn12 28368305 DPJDXUOTSXKHAM-UHFFFAOYSA-N 457.884 4.180 0 1 JIAF O=C(O)CC[C@@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1)C(=O)O 31872345 GYOPUCSPJOSCLY-OAQYLSRUSA-N 471.469 4.137 0 1 JIAF CC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1 36216153 OSAJTADHDCHSBF-BDYUSTAISA-N 464.569 4.475 0 1 JIAF COc1ccc2nccc(NC(=O)N3CCC(NCc4cc5c(F)ccc(F)c5[nH]4)CC3)c2n1 38381354 BAWSQSHGTLVGQQ-UHFFFAOYSA-N 466.492 4.184 0 1 JIAF CC(=O)O[C@H]1[C@H](O)CO[C@@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@@H]3C=C(C)C)[C@@H]1O 44430861 KFGFLTUAFJTHSD-HPZAAEPWSA-N 474.594 4.160 0 1 JIAF CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1 49109344 SNUPLNVBDRWTFT-UHFFFAOYSA-N 470.517 4.064 0 1 JIAF CN(C)CC(=O)N[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66099527 DBVXEUIEUFBSEZ-HXUWFJFHSA-N 475.589 4.493 0 1 JIAF CC(C)c1ccc(CN2CCC(N(C)C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 66252235 BAIXALVXVZUUMW-MHZLTWQESA-N 483.607 4.164 0 1 JIAF CNC(=O)c1ccc(OC)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 72107295 DJOXBSFRPYOUFS-UHFFFAOYSA-N 493.304 4.134 0 1 JIAF O=C1NCCCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CCN6CCOCC6)c5)cc43)c21 72110194 USORQDCKXRFILP-SOFGYWHQSA-N 466.585 4.437 0 1 JIAF COc1cc(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(Cl)c(OC)c1 72122793 VMWXVTKFWKREIU-UHFFFAOYSA-N 497.987 4.287 0 1 JIAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1cccc(Cl)c1)NC[C@@H]1CCCO1 100705640 VYXQUKKQYWHBGY-INIZCTEOSA-N 468.966 4.272 0 1 JIAF O=S(=O)(NCc1ccccc1)c1cccc(-c2nn3c(C4CC4)nnc3c3ccccc23)c1 103239448 MAXLMQUEXPCEAZ-UHFFFAOYSA-N 455.543 4.300 0 1 JIAF O=P(O)(O)OCCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12 113584153 ZQIWLXUCLLLBMY-UHFFFAOYSA-N 488.304 4.408 0 1 JIAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cccc(F)c1F 113885153 SXWKMTWBAXGBJO-HXUWFJFHSA-N 477.895 4.412 0 1 JIAF C/C=C(\C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 119261059 DXUFRIYNOOTWEO-SXKZWOPDSA-N 476.698 4.116 0 1 JIAF in-man CC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCC(Oc2ccc(Cl)cc2F)CC1 144486631 CAUFFIPILPUPFY-UHFFFAOYSA-N 486.979 4.387 0 1 JIAF CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCCO)c2C)cc1 147423525 INZWPNZJEKPKCD-UHFFFAOYSA-N 487.643 4.436 0 1 JIAF NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2ccccc2)CC1 148569000 RODUYAHDHBLXFS-UHFFFAOYSA-N 468.601 4.380 0 1 JIAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(C2=NCCS2)cc1 169696091 OOHZIIPXCQADAM-RPWUZVMVSA-N 494.613 4.094 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)([C@H](O)c5ccccc5)C4)cc23)ccn1 200810330 KFWTYLMHHSBSTI-FZBZCGEPSA-N 456.546 4.070 0 1 JIAF CC(C)(CN1C(=O)N(Cc2ccc(Cl)cc2)C(Nc2cccc(C(F)(F)F)n2)=C[C@H]1O)C(=O)O 221181525 WPEJNWNXLLGQQP-GOSISDBHSA-N 498.889 4.374 0 1 JIAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299880343 MDCALLQCTVRJPI-UCFCWBNQSA-N 479.577 4.303 0 1 JIAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(OCc4ccccc4)ccc3[nH]2)cc1 586946764 OYWHOPSGVGWSPQ-NRFANRHFSA-N 463.559 4.266 0 1 JIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c(-c3noc(CN4CCOCC4)n3)c1)CC2=O 587467446 SECDKBMRDOSBFR-QFIPXVFZSA-N 467.497 4.073 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc4c(c3)ncn4C)c(=O)c3ccccc23)cc1OCC 587669750 OBVLNVGRXCVMOU-UHFFFAOYSA-N 468.513 4.436 0 1 JIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)CCC(=O)O)(c2ccccc2Cl)N1 587694301 GSKCEMSJOYLDAL-LAJNKCICSA-N 483.765 4.000 0 1 JIAF CCOc1ccc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587802020 PBTBFWDCMLHYLK-XMHCIUCPSA-N 464.331 4.162 0 1 JIAF CS(=O)(=O)Nc1ccc(-c2csc(-c3ccc(I)cc3)n2)cc1 587923731 INLVULXEDZBETR-UHFFFAOYSA-N 456.330 4.453 0 1 JIAF COc1ccc(-c2nc(C)c([C@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)s2)cc1OC 963521874 CZLINCMTAJJYKZ-BXKMTCNYSA-N 454.548 4.012 0 1 JIAF COc1cc(C(=O)N[C@@H](c2nc(C(=O)N3CCC(F)(F)CC3)cs2)C(C)C)cc(OC)c1OC 1772615886 BLTPDRFLOHSPLN-GOSISDBHSA-N 497.564 4.167 0 1 JIAF COc1ccc2c3c1O[C@@H]1[C@H]3[C@@H](CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(C)CC1CC1)C2 1911578492 GQXDZJIKCFXLFV-XWQVNABUSA-N 462.590 4.350 0 1 JIAF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356512657 AXDCYYBJKVWQML-KFZSIVAOSA-N 482.709 4.336 0 1 JIAF CCO[C@@H]1O[C@@H]2C[C@](C)(O)[C@H](CCC(C)=C[C@H](O)[C@@H]3OC(=O)C=C3C)[C@]3(C)CCC[C@]1(C)[C@H]23 2356570452 JEAJJMDKROSZQC-GOKCKYMUSA-N 462.627 4.291 0 1 JIAF CCC(C)=CC(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@H](O)[C@H]1O 2356674775 UQUYXFBISSCISA-LUUXTLLHSA-N 464.643 4.225 0 1 JIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(CO)CC[C@H](O)C[C@]12O 2356806057 ZZWDFWPXFUBOGD-DWBOVFJGSA-N 494.713 4.068 0 1 JIAF COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1 36389050 XUYHVELFWBTJLR-CHRXXPTBSA-N 486.543 4.311 0 3 JIAF COc1cccc2c3c(=O)n([C@H](c4ccccc4)c4ccccn4)ccc3n(CCN3CCOCC3)c12 13519863 PFZTUPUICUYCOT-MUUNZHRXSA-N 494.595 4.330 0 1 JIAF Cc1c2cnn(CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 20417221 QUQFBXCIZOOBOO-WJONJSRFSA-N 455.002 4.457 0 1 JIAF O=C1NCCN1CCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26667172 VAEVQHTXJSLDAA-VWNXMTODSA-N 456.993 4.089 0 1 JIAF O=C(O)C[C@H](CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1ccc2c(c1)OCO2 28386600 SNBAIHVFRNLVLR-NRFANRHFSA-N 467.566 4.280 0 1 JIAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3C[C@@H]4C=C[C@H]3C4)cc2)cc1 38156540 QRYNIQQRBVXXSN-MMOPVJDHSA-N 461.591 4.003 0 1 JIAF CN1CCC(Oc2ccc(Nc3nccc(NC[C@H](O)c4ccccc4)n3)cc2Cl)CC1 45201460 KHBKDGYHBCZHFV-NRFANRHFSA-N 453.974 4.492 0 1 JIAF C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2CC[C@@H](OC(=O)/C=C/SC)[C@@H](C)[C@@]21C 86010704 WAJCGTCCWFRXDF-IREUXALSSA-N 478.607 4.325 0 1 JIAF in-man C=CC(=C)C(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 95557106 FKWWPAIXIVPGFP-SFHVURJKSA-N 453.560 4.307 0 1 JIAF Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cccnn2)cc1Cl 95584158 YPWGUWCUUPMQSO-UHFFFAOYSA-N 495.323 4.488 0 1 JIAF Cc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)c1 95598120 HVCKEZZWDBGENR-QGZVFWFLSA-N 472.570 4.156 0 1 JIAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95687077 UTCLIJXWEXDFAS-ZYLNGJIFSA-N 473.658 4.421 0 1 JIAF CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO 95899047 FEKMHVLVYAIVTJ-YGKZAACZSA-N 467.532 4.102 0 1 JIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4ccccn4)c31)[C@@H]1CC[C@@H](C2)N1 100633159 AZVNHRZEAQFANQ-JTSKRJEESA-N 459.571 4.334 0 1 JIAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(-c2cc[nH]n2)cc1 148232946 KGGARTYOGOKBGJ-HXUWFJFHSA-N 496.539 4.290 0 1 JIAF COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3OC(C)=O 169290437 MQMDKPZWEWBJGP-DPVBYZBJSA-N 464.643 4.108 0 1 JIAF CC(C)(O)[C@@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 255204861 CZFZDSXRUODOJQ-LQURIMJTSA-N 490.725 4.488 0 1 JIAF CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)C1=CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 255261642 QUGMJAYSRDUJID-ZIZZEUNSSA-N 458.683 4.469 0 1 JIAF CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339830 SYEKGSFCDVARLU-BWKNWUBXSA-N 473.497 4.107 0 1 JIAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc4cc(O)ccc4C1=O)[C@@H](C2)C3=O 587454395 TXJGETKMBPVXDW-MQDFASQSSA-N 484.504 4.499 0 1 JIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583066 PYDHTOVDSDGZRS-YGZVCBRSSA-N 473.525 4.178 0 1 JIAF CCc1c(C)[nH]c2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](CN1CCOCC1)CC2 587593185 JWLGMULUEPNFOB-JNBOAGJCSA-N 488.584 4.343 0 1 JIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12[C@H]1C[C@H]2CN(C(=O)OCc2ccccc2)C1 587598151 WQKBPYQPVPSNQG-SFYKDHMMSA-N 457.482 4.381 0 1 JIAF CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccccc1F 587725383 CWJPNFPJLXXNHW-WSVYEEACSA-N 462.294 4.321 0 1 JIAF O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1 653793311 SHBDEFGAQZKZOI-UHFFFAOYSA-N 454.567 4.314 0 1 JIAF Cc1cc2c(C(=O)NC(C)C)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2 653802065 SACSCBRIWBCUJD-UHFFFAOYSA-N 454.578 4.125 0 1 JIAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@]3(C2)c2ccccc2C[C@@]2(C4CCC4)C(=O)NC(=O)N32)C1 962643179 PISYIZHFCZDBPO-OYUWMTPXSA-N 465.594 4.340 0 1 JIAF Nc1nc(N2CCCCC2)c([C@@H]2c3ccc(F)cc3C[C@H]3CCCN23)c(N2CCCCC2)n1 963092590 ABBDARAAVPKJED-OFNKIYASSA-N 450.606 4.288 0 1 JIAF CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(NC4CC4)n3)s2)CC1 1857656947 VGFCNPQWRHXXCI-UHFFFAOYSA-N 469.636 4.054 0 1 JIAF COc1cc(NC(=O)c2ccccc2O)c2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 1857753640 KDRNYSKIYHJPQE-SFHVURJKSA-N 476.529 4.128 0 1 JIAF O=C(N1C[C@H](O)C=C[C@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1 1857770503 XIJZONOVYVLTTL-IZZNHLLZSA-N 466.541 4.398 0 1 JIAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1 2356586372 WOJUEKLNFNYJME-WNCULLNHSA-N 471.594 4.018 0 1 JIAF CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3[C@H](O)C[C@@]12C 2356864755 VZDBMQMIVSWQRY-UIFONWGNSA-N 492.741 4.444 0 1 JIAF CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(C)C(=O)Cc1ccccc1 61897669 AWYCPAUYPHHWDV-UHFFFAOYSA-N 472.545 4.372 0 3 JIAF COc1ccc(CN2CC(=O)N3C[C@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2130303 UUPHGWRYENLFCH-WVXBCFDCSA-N 495.579 4.417 0 1 JIAF biogenic CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2-c2nnn[nH]2)c1 3783775 AFOQZUNUKPCIHO-UHFFFAOYSA-N 476.544 4.482 0 1 JIAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043618 KQKPBYRRLIWONW-ADYITMSISA-N 459.949 4.057 0 1 JIAF COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2Cl)cc1 13534823 QCAXTYJADIUOIS-HSZRJFAPSA-N 458.002 4.056 0 1 JIAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(ccn4CC(=O)O)c3)c(Cl)c2)CC1 13862558 DIXVQCDOAZRZLS-XVNBXDOJSA-N 498.004 4.234 0 1 JIAF O=S(=O)(c1ccc(-c2cc(C(F)(F)F)no2)s1)N1CCCN(Cc2ccc(F)cc2)C1 20581188 NSCNTOQYCKSZFD-UHFFFAOYSA-N 475.489 4.415 0 1 JIAF O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCOCC3)sc2c1 28967646 DUBHSECPDVCWTB-UHFFFAOYSA-N 488.613 4.334 0 1 JIAF COc1ccc(Cn2c(Cc3ccccc3)nnc2[C@@H](Cc2ccccc2)NC(=O)C(C)(C)N)cc1 28978013 YIHNIXKILNDSHD-RUZDIDTESA-N 483.616 4.063 0 1 JIAF Cc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1 29041682 XHZNAIPWEJMXIP-UHFFFAOYSA-N 478.528 4.066 0 1 JIAF CC(C)c1ccc(-c2ccc(S(=O)(=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801843 UHEMMICIPFAOHZ-XMMPIXPASA-N 491.565 4.390 0 1 JIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNC3Cc4ccccc4C3)c2)cc1F 45202534 IEJPYHHLCALOLK-UHFFFAOYSA-N 493.648 4.124 0 1 JIAF CN1CCC(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 52565875 SRDKNRMEQSKGST-INWJIATQSA-N 470.400 4.294 0 1 JIAF CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](NCc2ccccc2)CC2(CCCCC2)O3)CC1 82180224 NAUTVMROWIMFQP-HHHXNRCGSA-N 490.692 4.370 0 1 JIAF COc1ccc2c(Cc3cc(=O)n4c(c3-c3cccs3)SC[C@H]4C(=O)O)cc(=O)oc2c1 84728450 YCMCDWFCBAOUPG-INIZCTEOSA-N 467.524 4.014 0 1 JIAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95589180 MGKSTHKJDMBFHB-LXRFXQLGSA-N 467.650 4.414 0 1 JIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccccc1F 95700027 WIOZUZDNYVUERU-UDCNLSRBSA-N 495.570 4.379 0 1 JIAF CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO 95878070 NCGSEXFXICSXHB-HFRGRHLUSA-N 452.551 4.055 0 1 JIAF COc1ccc(COc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2ccccc2)cc1Cl 144846178 ZVFQOEWWGMBCJW-KDURUIRLSA-N 464.953 4.104 0 1 JIAF CSCC[C@H](NC(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1-c1ccco1)C(=O)O 169352684 KEELDIJEZVAJCK-PXNSSMCTSA-N 483.542 4.102 0 1 JIAF COC[C@@H]1C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C\[C@@H](O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1 169361627 BHOYTVJWMGSIJL-SNFONVGASA-N 462.627 4.443 0 1 JIAF Cc1cc2ncn(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2cc1C 169707712 LDMCJDFQOAPEIK-UHFFFAOYSA-N 467.533 4.243 0 1 JIAF O=c1n(CCCCN2CCN(c3ccccc3Oc3ccccc3)CC2)c(O)c2n1CCCC2 169716682 FNOQODYOMJYIGU-UHFFFAOYSA-N 462.594 4.086 0 1 JIAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCC(O)CC1 220096201 MMCSHDNYKBYAOS-UHFFFAOYSA-N 481.622 4.003 0 1 JIAF Cc1cc(C)nc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)n1 225976469 VBRHOQZYDPVYSS-LBPRGKRZSA-N 450.852 4.106 0 1 JIAF CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)C(=O)C[C@@H](O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O 238779050 FXSRXIVXXGEOIQ-YQVNOZNRSA-N 498.616 4.029 0 1 JIAF COC(=O)c1cc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2c(F)c1Nc1ccccc1 586950514 YFPSRODMILKNOA-UHFFFAOYSA-N 468.510 4.195 0 1 JIAF Brc1cc2c(cc1/C=C\c1nc3cc(I)cnc3[nH]1)OCO2 586998426 JREHDOJRKBMOCH-UPHRSURJSA-N 470.064 4.224 0 1 JIAF Cc1nc2nc(-c3cc4cc(Br)c(O)cc4oc3=O)[nH]c2cc1Br 586999496 CVJJRDCCSKTMBW-UHFFFAOYSA-N 451.074 4.270 0 1 JIAF COc1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c12 587172591 JQHMEZVTWZIMFT-HNNXBMFYSA-N 461.541 4.345 0 1 JIAF COc1cccc(OC)c1CN1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584395 XNWRKIGZSRDOQU-DEOSSOPVSA-N 461.514 4.406 0 1 JIAF O=C(c1ccn(COc2ccccc2)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655974 FMDZDIJUAGOZJF-UHFFFAOYSA-N 458.424 4.263 0 1 JIAF COc1cc(Cl)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587696068 KRORSINYZPFQKX-LZVRBXCZSA-N 458.711 4.337 0 1 JIAF COC(=O)c1cc(C)n(-c2ccccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587763121 IDUFVDKFMZCNCR-LAJNKCICSA-N 458.331 4.493 0 1 JIAF CCOC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802108 JUURDSWGSQYKDQ-IPQOISQHSA-N 461.331 4.419 0 1 JIAF CC(=O)Oc1ccccc1[C@@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962897312 CQGVKSQKJBRSRP-GBXCKJPGSA-N 484.321 4.404 0 1 JIAF CC[C@H]1CC(=O)C[C@@]2(C1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963068767 QKPZUWXIXMMIIH-XURQJTISSA-N 470.566 4.140 0 1 JIAF COCCOc1cccc(F)c1[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176336 HNRGBCDILUVSKT-OXQOHEQNSA-N 461.839 4.386 0 1 JIAF COc1cc2c(cc1OC)[C@@H](c1cnc3ccc(C)cn13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805651 FCPJGCQYRIMNJV-MHZLTWQESA-N 494.551 4.498 0 1 JIAF CCc1cc(Nc2cc(O)cc(O)c2C(=O)N2Cc3cccnc3C2)n(Cc2ccc(OC)cc2)n1 1857587570 GQBMBBFBZKALGC-UHFFFAOYSA-N 485.544 4.208 0 1 JIAF O=C(O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O 1857770035 JXHZIBCBJGXYKY-UHFFFAOYSA-N 488.681 4.345 0 1 JIAF C[C@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@@H]3[C@]2(C)O)OC1(C)C 2356599895 PYYCTSSONOEHSO-KBLUJCMHSA-N 460.655 4.476 0 1 JIAF COc1cc(-c2coc3cc(OCc4ccccc4)c(OC)c(O)c3c2=O)cc(O)c1OC 3198514 WSKWDXWDFFVUKX-UHFFFAOYSA-N 450.443 4.476 0 3 JIAF biogenic,in-vitro CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 199359903 USFSUJXXGLZACJ-SFHVURJKSA-N 470.772 4.338 0 3 JIAF COCCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1[S@]2=O 8597923 RSYRGKDHVSPQOT-XIFFEERXSA-N 462.571 4.007 0 1 JIAF CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2cccc(C(=O)Nc3ccccc3)c2)c(Cl)c1 13446242 XMRWSGWMJXVXEL-UHFFFAOYSA-N 476.968 4.357 0 1 JIAF COc1ccccc1N1CCN(CCCCC(=O)N[C@H]2CCCc3c(OC)cccc32)CC1 13586507 LXWYKTWQUZXTEL-QHCPKHFHSA-N 451.611 4.190 0 1 JIAF C[C@@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1 13643818 FXHJZKJQENSKRQ-FQEVSTJZSA-N 493.007 4.364 0 1 JIAF CCCCc1nn(-c2ccccc2F)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832648 UNZOQQZSMJFXOL-UHFFFAOYSA-N 469.524 4.411 0 1 JIAF COc1ccccc1CC(=O)N(C)C[C@@H](c1cccc2c1OCO2)N1CCC(N2CCCCC2)CC1 13835158 APNBVGOWKCRABK-VWLOTQADSA-N 493.648 4.116 0 1 JIAF COCCOc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1 13864285 QBDMBJQWKVYOAA-UHFFFAOYSA-N 487.578 4.401 0 1 JIAF CCCCOc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1 29316871 ZNIZOBLYTCVXPW-UHFFFAOYSA-N 468.638 4.375 0 1 JIAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)[C@H]4C[C@@H]4c4ccccc4)ccc3CC[C@H]2O)cc1 40394677 RNSWCYRMELRPHU-INVSNAKLSA-N 490.625 4.318 0 1 JIAF CCCN(CCC)c1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2cc(OC)c(OC)cc12 49034543 ACBIYNTZBKBQKF-UHFFFAOYSA-N 483.594 4.062 0 1 JIAF O=C(O)CCc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3C2=O)cc1 49036846 LZCSITIHEMVRLE-UHFFFAOYSA-N 492.871 4.108 0 1 JIAF COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC 49069310 MXIOGEZGIZYSII-UHFFFAOYSA-N 499.567 4.391 0 1 JIAF CCS(=O)(=O)c1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2 73198408 BUVPYHQHZUQYBS-SNAWJCMRSA-N 464.591 4.451 0 1 JIAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 82218549 TYYHJKUFZXVAPR-ZRJLEYOISA-N 484.596 4.228 0 1 JIAF CN1CCN(c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c3ccccc3n2)CC1 84618387 CZQZJMIYJDYTFZ-UHFFFAOYSA-N 470.552 4.385 0 1 JIAF COc1ccc(Cn2cc(CCc3cc(OC)c(OC)c(OC)c3)c3c(C)nc(N)nc32)cc1 95586435 IULASGRHIHHCOX-UHFFFAOYSA-N 462.550 4.190 0 1 JIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@H]1CN(C)C 95861781 INADRKJOEXIRSH-ANSQWYIGSA-N 490.604 4.266 0 1 JIAF COc1ccc(-c2nnc(SCc3cc4ccccc4n(-c4ccccc4)c3=O)n2N)cc1 95925367 QMYRLHBOPNULLK-UHFFFAOYSA-N 455.543 4.264 0 1 JIAF COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)cc1Cl 103260015 LYSBHSFZHSIHSU-UHFFFAOYSA-N 491.928 4.035 0 1 JIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(C[C@H](O)c5ccccc5F)C4)cc23)ccn1 147813916 NCNKCVSQZMOPBK-NLFFAJNJSA-N 473.552 4.000 0 1 JIAF CN(C)CCCN1C(=O)[C@H](CCCCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169317053 SUPUKIJDTBOMRQ-AREMUKBSSA-N 476.665 4.166 0 1 JIAF CCN(CC)CC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 169323654 OZLLWYLEIWFFJJ-UHFFFAOYSA-N 467.566 4.140 0 1 JIAF CCOC(=O)c1c(C)nc2c(c1-c1ccccn1)[C@H](O)[C@H](C(=O)OCC)[C@@H](c1ccc(OC)cc1)C2 169691511 ICJVNLAIXSZBAM-GVCORALISA-N 490.556 4.190 0 1 JIAF CSc1nc(N)cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 169704671 LOVFMAWZNVTQTF-UHFFFAOYSA-N 473.484 4.446 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3F)C2)cc1 169709727 CLESVAPDSHLLMA-IEZWGBDMSA-N 478.515 4.245 0 1 JIAF COc1ccc(OCCN2CCC[C@@H](COC(=O)c3ccccc3-n3c(O)cc(C)c3O)C2)cc1 169729246 YAXPUWBFKGUSGL-HXUWFJFHSA-N 480.561 4.153 0 1 JIAF CN(c1ncc(Cl)cn1)[C@H]1CCc2c(CC(=O)O)c3cc(OC(F)(F)F)ccc3n2C1 203541269 URTOQTVUMSVQGD-LBPRGKRZSA-N 454.836 4.062 0 1 JIAF C[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCC2)C(N)=N1 217750479 WDDKHIMVXTWBGB-IBGZPJMESA-N 462.984 4.042 0 1 JIAF O=C(C[C@H]1CC=CCCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 253992284 VJOZJBFMGBVMBJ-GGAORHGYSA-N 468.981 4.493 0 1 JIAF COc1cc2c(cc1F)-n1cccc1C1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)N2 299825729 NESLCFXDKPAXII-UHFFFAOYSA-N 464.541 4.257 0 1 JIAF CCOc1cc(/C=C\c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc(Br)c1OC 586978210 NOLSRYYOCQOBBS-YVMONPNESA-N 451.342 4.307 0 1 JIAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586980402 RGAGDBJBMKZKSV-UHFFFAOYSA-N 493.257 4.019 0 1 JIAF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)c21 587032712 NLLIJMIDAIUIAV-GOSISDBHSA-N 489.645 4.272 0 1 JIAF CCO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@]12CCCN(C(=O)C(F)(F)F)C2 587547860 MCMQZWYGCDHYRO-PBIIQAGSSA-N 491.462 4.073 0 1 JIAF Cc1ccc2c(c1Br)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587548591 UZJWAEWPWBSBFK-VGSWGCGISA-N 452.260 4.272 0 1 JIAF Cc1cc(Br)c2c(c1)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2C 587684262 PCRNRUQJHPOMHQ-APBUJDDRSA-N 468.164 4.413 0 1 JIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587767944 ZGTQNIJDIRNCPR-AMXDTQDGSA-N 474.330 4.169 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCCC(=O)O)(c2ccc3c(c2)OCCO3)N1 587832830 DCBGMBFTDDRYRX-MCMMXHMISA-N 464.331 4.392 0 1 JIAF CCSc1ccc2c(c1)NC(=O)[C@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189834 XIHCZYWVRKLWFG-APWZRJJASA-N 456.873 4.265 0 1 JIAF Cc1cc2oc(N)c([C@@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c(=O)c2cc1C 963189937 WDEJUVZYCVRDQG-FZKQIMNGSA-N 466.843 4.353 0 1 JIAF COc1ccc2c(c1OC)[C@@H]([C@@H]1CCSC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805718 FNTKLJQPNXCNIS-OPAMFIHVSA-N 450.560 4.247 0 1 JIAF Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](CO)[C@H]4CCOC4)c(Cl)c3C2=O)c(O)n1 1772585985 KAHGRMMSKGUZKR-KBXCAEBGSA-N 465.377 4.022 0 1 JIAF O=C1CC[C@H](C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)N1 1772593119 KQUNOXVUIJRDDW-JYLQPTBZSA-N 450.498 4.181 0 1 JIAF COc1ccc(-c2nc(C)sc2-c2ccc(NC(=O)NCCN3CCOCC3)cc2)cc1 1772594097 ISTSUKQCRUOVAA-UHFFFAOYSA-N 452.580 4.248 0 1 JIAF C[C@H](C(=O)N[C@@H]1C[C@@H]1C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772597471 NJWPIAOOGONLIJ-XQXALNAESA-N 471.548 4.401 0 1 JIAF C[C@H](CO)n1cc(C(=O)c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)ccn2)c2cnccc21 1772623247 CRJGVCIGPRPYOO-OAHLLOKOSA-N 482.462 4.416 0 1 JIAF COc1cc(C(=O)N2CC[C@@H](O)[C@H](C)C2)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772628581 JUKYMUDXJNGELI-UPRAQXHNSA-N 461.921 4.455 0 1 JIAF Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC(C)(O)C2)cc1F 1772653114 CRNOQBFSXIMFAI-UHFFFAOYSA-N 476.430 4.313 0 1 JIAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1cnc(-c2ccccc2)[nH]1 1857632340 BNSOHNMUYSDYAR-IGSWSUAKSA-N 450.498 4.033 0 1 JIAF O=C1CC[C@@H](CC(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N1 1857767269 LMRGBVKWUDLUND-NYHFZMIOSA-N 493.913 4.136 0 1 JIAF O=C1CCc2cc([C@H](O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 1857774818 XAWSBCLNNJQTCA-HSZRJFAPSA-N 463.553 4.495 0 1 JIAF CCCC=C1OC(=O)C2=C1CC[C@@H]1[C@H]3C=C4C(=O)OC(=CCCC)[C@@]4([C@H](CCNC(=N)N)C3)[C@@H]21 2356734688 KMSUNHYZEZEGPU-MJAAKUJYSA-N 465.594 4.226 0 1 JIAF O=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95604073 IDZHNIOYIYACQR-VWLOTQADSA-N 480.480 4.051 0 3 JIAF COc1ccc(O[C@@H]2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1 1491173 OMCCPURCGAUBPU-HSZRJFAPSA-N 469.534 4.479 0 1 JIAF CCCN(CCC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 2498710 LSMVYHSHACITNI-IZZNHLLZSA-N 460.622 4.327 0 1 JIAF COc1ccc([C@H]2[C@H](C(=O)N3CCC(C(N)=O)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 4176672 HGCQMELUMXCAEU-FTJBHMTQSA-N 489.616 4.033 0 1 JIAF CCc1noc(C)c1C(=O)N1CCOc2ccc(CN3CCC[C@H](C(=O)c4cccnc4)C3)cc2C1 12048608 AXFAPXKDTKSIAV-QFIPXVFZSA-N 488.588 4.070 0 1 JIAF CCCc1c(OC[C@@H](O)CSc2ccc(C(=O)CCC(=O)O)c(F)c2)ccc(C(C)=O)c1O 29338495 UWSWHNPCOXVTIB-OAHLLOKOSA-N 478.538 4.266 0 1 JIAF O=C(NN1CCOCC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 40848859 NKXVDJZQAMAPQE-UHFFFAOYSA-N 451.741 4.477 0 1 JIAF O=C(NCc1ccc(F)cc1)c1cc(Br)cc(N2CCN(c3ccncc3)CC2)c1 45231228 LKJSKTBAKBSNKI-UHFFFAOYSA-N 469.358 4.240 0 1 JIAF CN(C)C(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O 66078449 LYRCALYMAJHYFO-UHFFFAOYSA-N 483.012 4.060 0 1 JIAF O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H](c1ccccc1)N1CCS(=O)CC1 71317386 VZXWOEUFJSNGRH-QHCPKHFHSA-N 466.990 4.315 0 1 JIAF COc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1C 73313171 YGQLOGGNUHAJMB-VWLOTQADSA-N 465.479 4.126 0 1 JIAF CCCc1nc2c(NCCc3ccc(F)cc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82187581 NQNACCZLKAWCKF-UHFFFAOYSA-N 467.467 4.458 0 1 JIAF COc1ccc(/C=C(/[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)[N+](=O)[O-])cc1OC 84670634 XERXVNIMIOPXGZ-VNSJDZJPSA-N 468.531 4.350 0 1 JIAF CCCC[C@@H](CC)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 95572404 CBLYDJWIBBAIJE-MRXNPFEDSA-N 457.546 4.039 0 1 JIAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1 95597904 PYWVMKQJDLHKMQ-UHFFFAOYSA-N 493.460 4.422 0 1 JIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1Cl)CC31CCN(C(C)=O)CC1 95796131 VSRNQGKDVYJCHI-QHCPKHFHSA-N 467.997 4.259 0 1 JIAF CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1nc(N)cc(N)n1 95921210 PWASXBOUTAWHOZ-UHFFFAOYSA-N 475.640 4.168 0 1 JIAF in-vitro CC(=O)Nc1ccc2nc(NC(=O)CSc3nnc(-c4cc5ccccc5oc4=O)o3)sc2c1 103186153 YIVIJOWQZLSOKZ-UHFFFAOYSA-N 493.526 4.142 0 1 JIAF Cc1nn(-c2ccc(F)cc2)c(C)c1-c1nnc2cncc(C(=O)Nc3ccnc(C(F)(F)F)c3)n12 103302875 XBUPBXHBMRAQPD-UHFFFAOYSA-N 496.428 4.399 0 1 JIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CC[C@H](F)C3)cc12 118776066 QACXZFDNMSEDFG-BSEYFRJRSA-N 452.436 4.269 0 1 JIAF NC(=O)n1cc(NC(=O)N2CSC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148475010 LENFZFNJZUPYGZ-KRWDZBQOSA-N 493.467 4.012 0 1 JIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(C)(C)N4CCOCC4)cc3)oc2c1 169011479 UCHVMSBHKCSXGW-SFHVURJKSA-N 476.577 4.235 0 1 JIAF CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4ccc(C(=O)NC5CCCC5)cc4)nn23)cc1 169306675 KVGQIJYOKFNGGH-UHFFFAOYSA-N 460.559 4.139 0 1 JIAF O[C@@](CN1CCC(OCc2ccc(Cl)c(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F 169323126 CSBIVVNWYSWWJM-QHCPKHFHSA-N 497.373 4.432 0 1 JIAF C[C@@]1(C(=O)N(CCO)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12 205413354 YRDKYAGCYYOCFJ-DEOSSOPVSA-N 456.995 4.109 0 1 JIAF Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2)c(=O)n(-c2ccccc2)n1C 208055790 CICHSTJOLCRZKB-UHFFFAOYSA-N 483.528 4.273 0 1 JIAF CN(C)CCN[C@H](c1ccc(F)cc1)C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219307435 DUHHFQYAMVYUDD-XMMPIXPASA-N 466.580 4.113 0 1 JIAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N[C@H]1CCCN(C(=O)OC(C)(C)C)C1 223406153 RXAMEJTTXXXMKB-INIZCTEOSA-N 476.581 4.031 0 1 JIAF N[C@H]1CC[C@H](NC(=O)c2nc(Br)c3cccnc3c2NCc2ccc(F)cc2)CC1 254134872 RYIDKSWQOIOIRY-WKILWMFISA-N 472.362 4.143 0 1 JIAF CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2(c3ccc(Cl)cc3)CC2)CC1 261169383 SPSXNAYVNBCTCW-WXFUMESZSA-N 486.031 4.227 0 1 JIAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c12 587178433 BCVSXKXAYJXNJT-UHFFFAOYSA-N 495.264 4.104 0 1 JIAF COc1cc(NC(=O)COc2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc(OC)c1 587389855 MSPCRYCVHANIAV-MHZLTWQESA-N 476.529 4.493 0 1 JIAF COc1ccc2c(c1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(O)c(OC)c(OC)c(OC)c1O2 587406657 CYVKRRPDABIROB-AREMUKBSSA-N 479.485 4.332 0 1 JIAF COc1cc2c3c(c1)O[C@]1(CCCc4c1ccc(OC)c4I)[C@@H](C2)C3=O 587426652 DXLBGSYIPAMHEH-BTYIYWSLSA-N 462.283 4.288 0 1 JIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598585 YDYJEHJKMZWWTN-YIXXDRMTSA-N 476.481 4.169 0 1 JIAF CCN(CC)c1ccc(-c2nn(-c3nccc(-c4cnn(C)c4C)n3)c(=O)c3ccccc23)c(O)c1 587667470 KBJKVELHCHQXDI-UHFFFAOYSA-N 481.560 4.103 0 1 JIAF COC(=O)[C@@]1(c2cccc(Br)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587682117 UGPVDDUKRVPAOR-YPMLDQLKSA-N 457.137 4.302 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)N(C)C=C2OCc2ccccc2)N1 587761491 UVFYVDRRHVJYMO-FATZIPQQSA-N 473.342 4.290 0 1 JIAF CC(C)N1CCN(CCNC2CCN(c3cccc(NC(=O)OC4CCCCC4)c3)CC2)CC1 618009422 QEXCMGVNNXGVOS-UHFFFAOYSA-N 471.690 4.152 0 1 JIAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@@]12c1cccc(F)c1CCN2[C@@H]1CCSC1 962696422 FEINFQMKNFTHAW-KBMIEXCESA-N 456.558 4.408 0 1 JIAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963181154 NUMCXVYGFWIHKY-LBBIBPJZSA-N 471.859 4.321 0 1 JIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(C)CCn3cccn3)nc(Cl)nc21 963928836 PCNJKIJNIRNMQT-QHCPKHFHSA-N 451.962 4.331 0 1 JIAF C[C@@H](O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772640938 JHLYNQYZBILXJV-OAHLLOKOSA-N 493.926 4.090 0 1 JIAF COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C 2356404763 WJCJHJXJMPLPTI-YNBHEOJYSA-N 464.643 4.108 0 1 JIAF CC1=C[C@H](CNC(=O)Nc2ccccc2)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356819361 JCTZOAFDULMBKL-DGWZTRNLSA-N 490.672 4.360 0 1 JIAF COc1ccc(Br)cc1-c1onc(C(C)(C)C)c1C(=O)N[C@H]1CCCC[C@@H]1O 775555 RMQYUGYWWKWHAN-GJZGRUSLSA-N 451.361 4.444 0 1 JIAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2)c(OC)c1 4296323 JBELEUUSZGVHOO-ISKFKSNPSA-N 471.985 4.051 0 1 JIAF Cc1ccc(OC[C@@H]2O[C@@H](n3cnc4nc(N)nc(Cl)c43)C[C@@H]2Oc2ccc(C)cc2)cc1 5833703 QZDRFNLXNUYBKC-SLFFLAALSA-N 465.941 4.493 0 1 JIAF CS(=O)(=O)c1ccc(COc2ccccc2CNC[C@H](O)c2cc(Br)cs2)cc1 14966897 XAZPZATZJWZAFY-IBGZPJMESA-N 496.448 4.316 0 1 JIAF Cc1c(Oc2ccc(-n3ccnc3)cc2)ncnc1N1CCC2(CC1)CNCc1ccccc12 45201386 AEVFMJUBNUHZMR-UHFFFAOYSA-N 452.562 4.404 0 1 JIAF CNC(=O)c1ccc2c(CNCc3ccncc3)c(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1 49808074 MLDOWPAPDLNGPX-UHFFFAOYSA-N 450.546 4.193 0 1 JIAF COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(Br)cc2)CC[C@H](N(C)C)C1 60325918 JDJZZFHUUVRNHZ-HNNXBMFYSA-N 463.397 4.068 0 1 JIAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCc3c(F)cccc3F)c2cc1OC 82129934 NFZWKJCAWQEBID-UHFFFAOYSA-N 458.509 4.136 0 1 JIAF CN1CCC[C@H]1CCn1c(-c2cccc(O)c2)nc2c(NCCc3ccccc3F)ncnc21 82180641 IXNFQMWAMBQHBP-FQEVSTJZSA-N 460.557 4.477 0 1 JIAF COc1cc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82216602 QPCGQLDZHZKFQO-ROUUACIJSA-N 470.614 4.380 0 1 JIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2c(cccc2N(C)C)C1=O 95850491 UEVJVAFABFCLJH-IEGUWTFLSA-N 493.570 4.124 0 1 JIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CCN(Cc2cccc(F)c2)CC1 95867656 JYNWHADBVHDRHI-RUZDIDTESA-N 491.607 4.145 0 1 JIAF Cc1ccc(C(=O)N(CC(=O)Nc2ncc(-c3ccc(N)cc3)s2)Cc2ccccc2)cn1 96272398 MZTTVVHNFDPGBY-UHFFFAOYSA-N 457.559 4.377 0 1 JIAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cn(C)c6cnccc56)cc34)cn2)CC1 96274087 VGAICDJDNKCITB-UHFFFAOYSA-N 455.522 4.011 0 1 JIAF COc1ccc(OC(F)(F)F)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1 142170926 ZXFPXCPRQLYXGK-NYYWCZLTSA-N 478.448 4.474 0 1 JIAF N#Cc1nc(C(=O)NCCCCC(=O)O)c(O)c2ccc(Oc3ccc(F)cc3Cl)cc12 146670010 GOOTUHUWMKJRKO-UHFFFAOYSA-N 457.845 4.382 0 1 JIAF COc1ccc2nc(N3C(=O)c4n[nH]c(C(C)(C)CO)c4[C@H]3c3ccccc3OC)sc2c1 169696886 WTIVHFPUPJVWIN-HXUWFJFHSA-N 464.547 4.056 0 1 JIAF CC(C)n1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 222322034 RIRWJUZSPJFDQP-UHFFFAOYSA-N 478.988 4.187 0 1 JIAF C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H](C[C@@H](C)C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 253854629 RLHYVCYVLRHHCK-YXVAUSQUSA-N 463.615 4.245 0 1 JIAF C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CF 254134468 OJKUREGQWWDLDK-CPDOFBESSA-N 482.571 4.434 0 1 JIAF O=C(COc1ccc(/C=C2\SC(=O)N(CCN3CCCC3)C2=O)cc1)Nc1cccc(Cl)c1 299854673 AJERWIYRGUBHBV-STZFKDTASA-N 485.993 4.490 0 1 JIAF COC(=O)c1cc(Cl)c2[nH]c([C@H](Cc3ccc(Br)cc3)NC(C)=O)nc2c1 586984088 GZNIGJSZGLADLN-INIZCTEOSA-N 450.720 4.185 0 1 JIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4ccnc(Br)c4[nH]3)o2)c1 587158266 VPSRPGVDGMVXOA-UHFFFAOYSA-N 467.096 4.457 0 1 JIAF C[C@]1([C@H]2C=C(C(=O)O)NN2c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336105 IZTAYWSHAAOLNO-JQYIIUTOSA-N 460.461 4.011 0 1 JIAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)CC(=O)c1ccc3c(c1O2)CCCC3 587518714 NYQYXJDHDDSHKN-CUNXSJBXSA-N 463.530 4.244 0 1 JIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)c(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594372 HBWJAFFNTBPEHF-YIXXDRMTSA-N 460.482 4.388 0 1 JIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C)nn3C(F)F)c(=O)c3ccccc23)c(O)c1 587666122 AOPUXGRYHXWPIE-UHFFFAOYSA-N 467.476 4.204 0 1 JIAF CCOc1ccc(-c2nn(C(=O)c3ccc(C(=O)O)cc3)c(=O)c3ccccc23)cc1OCC 587668674 BKHJVPDNDHRAKG-UHFFFAOYSA-N 458.470 4.248 0 1 JIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCN2CCC(N)CC2)(c2ccc(Cl)nc2)N1 587707168 UMCSURLSBPXDIT-JLCFBVMHSA-N 481.841 4.228 0 1 JIAF Cc1nc(O)c(I)cc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587738384 NYEFWHDEUNOIAR-CQLKUDPESA-N 491.142 4.400 0 1 JIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587762581 TWGQYVLAZQKWDS-VVWXKSFDSA-N 461.375 4.013 0 1 JIAF CC(=O)C[C@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587813990 XFKNSHUQIAQBLU-SFDCACGMSA-N 492.341 4.196 0 1 JIAF CCOc1ccccc1[C@]1(CCCCC(=O)O)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962636103 OYIAHSNSNAPLLL-SBUREZEXSA-N 481.467 4.471 0 1 JIAF CCOC(=O)C(F)(F)c1ccc([C@@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)n1C 962720898 XOVNFIMNFDCAIR-IVZQSRNASA-N 452.542 4.446 0 1 JIAF COc1ccccc1-n1cc([C@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cn1 963142813 PUPATKNSSGAVSQ-GDLZYMKVSA-N 498.583 4.442 0 1 JIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2ccc(I)cc2)(C(F)(F)F)N1 963235759 RVLMVAABDVWLLS-PKOBYXMFSA-N 498.242 4.244 0 1 JIAF CC(C)CC[C@@H]1CCC[C@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963663504 ARCSWXKQVSCADT-KPGAXOGXSA-N 464.606 4.232 0 1 JIAF CCOC(=O)C[C@@]1(C(OCC)OCC)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816597 FKRPNZPQUWFHHO-HHHXNRCGSA-N 466.578 4.440 0 1 JIAF COc1cc(CN(CC(C)C)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 1772589777 SRKSEJIRHVXDCD-HXUWFJFHSA-N 480.605 4.377 0 1 JIAF COC(=O)C1=C[C@H](OC(C)=O)CC(C)=CC=C(C(C)C)C[C@H](OC(C)=O)C(C(=O)OC)=CCC1 2356677641 HBXZGJYKFRYIFQ-VWNXMTODSA-N 476.566 4.151 0 1 JIAF O=c1[nH]c2ccccc2n1C1CCN([C@@H](c2ccccc2)c2nnnn2C2CCCCC2)CC1 72136240 SLNVDAOZJYFFDM-DEOSSOPVSA-N 457.582 4.248 0 3 JIAF COc1ccc2c(c1)CCCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3ccccc23)C1 201486499 FGNZHGXCCNMONI-NRFANRHFSA-N 464.587 4.229 0 3 JIAF CCCCS(=O)(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 6467614 NCVDBSQABWZGGA-UHFFFAOYSA-N 495.692 4.267 0 1 JIAF COc1ccc(CN2CC(=O)N3[C@@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1OC 15953738 HGVHQYPXXPPFJS-LXFBAYGMSA-N 481.552 4.070 0 1 JIAF biogenic Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccc(C#N)cc3)c2=O)c2ccccc21 25416665 SKXGYZKZLNHMFT-IRLDBZIGSA-N 477.568 4.083 0 1 JIAF biogenic CC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1 28824488 GBEIUHNUUHRNCA-UHFFFAOYSA-N 459.550 4.154 0 1 JIAF Cc1cncc(COc2ccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)cc2Cl)c1 28903171 NUJUYKXECYPXAW-UHFFFAOYSA-N 478.000 4.332 0 1 JIAF CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccc(C)n4)s3)c2)CC1 29038307 BYWPWIAXEQRKNW-UHFFFAOYSA-N 453.593 4.046 0 1 JIAF O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCSCC1 29042765 JNZUNNSERZOGEH-UHFFFAOYSA-N 469.617 4.234 0 1 JIAF CCOC(=O)c1ccc(COC[C@H](Cn2ccnc2)OCc2ccc(C(=O)OCC)cc2)cc1 29343056 VCSHSSAIOFVZTH-DEOSSOPVSA-N 466.534 4.039 0 1 JIAF CCCCCCc1ccc2nc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)cc(C(=O)O)c2c1 34948595 GPOOLZDIKMXUPQ-DEOSSOPVSA-N 478.545 4.276 0 1 JIAF CC(C)(C)c1nc(N2CCN(CCCCn3cc(Cl)ccc3=O)CC2)cc(C(F)(F)F)n1 36089330 HAQWHYZIBLSPID-UHFFFAOYSA-N 471.955 4.210 0 1 JIAF CC(=O)O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)[C@]2(O)C/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 38852187 UNRGCEXOJBFAII-LJCMEXSUSA-N 490.637 4.209 0 1 JIAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(=O)O)C3)CC2)nc1 40892389 ZBBFNHDLHQDVMB-UHFFFAOYSA-N 491.617 4.022 0 1 JIAF CC(=O)NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1 49046496 PMAGPUQCJLWJIW-GPFNJZLUSA-N 476.390 4.317 0 1 JIAF CCNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O 66066294 UUXHAAPJVRMKIG-UHFFFAOYSA-N 483.012 4.108 0 1 JIAF O=C(O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OC(=O)c1ccccc1)[C@@H]23)OCO5)c1ccccc1 73196890 HOLYIGNDGYEYLM-YVHASNINSA-N 495.531 4.478 0 1 JIAF O=C(N[C@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2ccc(Cl)cc2)n1 82080873 DRCFPMOFXRWXOQ-JOCHJYFZSA-N 497.064 4.407 0 1 JIAF O=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccn[nH]2)cc1F 95584834 OSBXYVYXCWHGJA-UHFFFAOYSA-N 469.882 4.453 0 1 JIAF CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)(C)C)N(Cc2cccc(Cl)c2)C1=O 100425007 ZCVIKURWNRXOSZ-JOCHJYFZSA-N 488.993 4.499 0 1 JIAF O=C(O)C1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)CC1 114764947 WLGZUFGPLYZMRJ-UHFFFAOYSA-N 466.626 4.447 0 1 JIAF O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CC=C(c2ncc([C@@H](O)CO)cc2Cl)CC1 141071640 ZRFDOHWLLAKCEN-KRWDZBQOSA-N 459.827 4.240 0 1 JIAF CC#CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1 141434978 HCHBLMPWHIAPEM-ZDUSSCGKSA-N 472.879 4.317 0 1 JIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn([C@H]5CCCNC5)c4)ccn23)c1 146995685 JUJFWVRSWRTUNC-FQEVSTJZSA-N 483.498 4.473 0 1 JIAF OCCN1CCN(CC/N=c2\cc(-c3ccc(Cl)cc3)sc3ccc(Cl)cc23)CC1 169316313 JORPVWJIFBYQDD-YYADALCUSA-N 462.446 4.386 0 1 JIAF O=C1c2ccccc2N(CCCN2CCCCC2)C(=O)[C@H]1CCCN1CCN(c2ccccc2)CC1 169319118 LAKPNPQQROECFY-MHZLTWQESA-N 488.676 4.311 0 1 JIAF Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CCC(c4ccccc4F)CC3)sc12 169330373 GZDAMVHUKQMRSK-UHFFFAOYSA-N 477.561 4.038 0 1 JIAF CCN1C(NCCCOC(C)C)=N[C@H](CCc2ccccc2)[C@@H](C(=O)NCCCOC(C)C)[C@@H]1C 169333147 BQCPIVFXMJXKFT-DMDYGQEQSA-N 488.717 4.020 0 1 JIAF Cc1c(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C 169689097 WYMAWXMGBPVKFH-ISKFKSNPSA-N 499.954 4.294 0 1 JIAF COc1ccccc1[C@@H]1[C@H](C(=O)C2(CO)CCCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694888 MKNFXMVHPGKFRD-BJKOFHAPSA-N 488.540 4.135 0 1 JIAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)cc1 218793362 LAPFCMAWXHJNDO-YDMDZLQHSA-N 496.673 4.289 0 1 JIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3ncc(OC[C@H]4CC4(F)F)cc3F)C2)cc1 261186362 XPAIVFOPKLXJAA-WDYCEAGBSA-N 478.515 4.245 0 1 JIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cnc(Cl)[nH]c-2n1)OCc1ccccc1 587203052 HSZALAVLBZLBNV-QGZVFWFLSA-N 465.897 4.059 0 1 JIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342393 DVJVDRPDMMVMPJ-CLHVYKLBSA-N 499.535 4.449 0 1 JIAF O=C1c2ccc(O)cc2O[C@@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)[C@H]1c1ccc(F)cc1 587357150 SKDRDNHOOZCMOQ-VVYLICSGSA-N 452.478 4.045 0 1 JIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Cl)c1OCC(=O)O 587541188 DPEHUKVELZRODS-KNQAVFIVSA-N 456.834 4.221 0 1 JIAF COc1nccc(I)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587737282 DXUSBVNNOLSFSV-GLEZIHRCSA-N 477.115 4.220 0 1 JIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@H]2COCCN2C(=O)OC(C)(C)C)N1 587762795 UTSBJTQXIUXCNN-CGSMKXTHSA-N 457.384 4.364 0 1 JIAF CCOC(=O)/C=C1/CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587769246 NOJVSJOENGUNLL-ZJNJETBNSA-N 497.405 4.448 0 1 JIAF O=C(O)C1=C[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2cc(Cl)ccc2O1 962926042 SNPXBEGAYRZMCX-NBGIEHNGSA-N 479.872 4.041 0 1 JIAF O=C(C[C@]1(C(F)(F)Br)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21)c1ccccc1 963238046 VHDQHLXAMJBJLD-NQIIRXRSSA-N 475.289 4.290 0 1 JIAF COc1cc(C2=NN(C(N)=O)[C@@H](c3cn(C)c4ccc(Br)cc34)C2)cc(OC)c1OC 1857565309 VXVPONPOKFOSGS-GOSISDBHSA-N 487.354 4.196 0 1 JIAF CC(C)CNc1nccc(=NCCN[C@H]2CCCc3c2[nH]c2ccc(OC(F)(F)F)cc32)[nH]1 1857617005 CNJIESSOYXZJPS-IBGZPJMESA-N 462.520 4.425 0 1 JIAF O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1 1857652042 MKNLGRDWBBCEHS-QFIPXVFZSA-N 489.645 4.082 0 1 JIAF COc1ccc(CNC(=O)[C@H]2OCC(=O)N(c3cccc(Cl)c3)[C@@H]2c2cccc(F)c2)cc1 1857756949 RCNSEUFQDSCLCE-RPWUZVMVSA-N 468.912 4.277 0 1 JIAF COc1ccc(C(=O)N[C@@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CCCC4)[C@H](O)[C@H]3[C@@H]2C)cc1 2356308487 WUFHEBZUWNPWDV-PRIJTUOOSA-N 470.654 4.312 0 1 JIAF CCCCC[C@H](C[C@H](OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O 2356366181 BRHVLGHXEJWAKD-RDGATRHJSA-N 475.626 4.463 0 1 JIAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356421352 GZMYDRXMKKTTGL-VNMOEIPESA-N 490.725 4.437 0 1 JIAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(C4CCCC4)n3)CO[C@@H]12 2356853725 RITKOLGARUNDDU-WTGUMLROSA-N 478.471 4.348 0 1 JIAF